Gaussian 09 GINC-KIMIK2025 CBGUSER 000291978 EM64L-G09RevD.01 10-Apr-2018 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 357.7078999999997 0 1 AuxInfo=1/0/N:21,8,10,7,20,25,26,23,24,19,11,16,14,18,27,22,13,12,15,6,17,9,1,3,5,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,26.2/rA:51ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s13;s4s5s14;s16;s15;s18s19;s18;s5;s22;s22;s23;s24;s1s25s26;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s16;s19;s20;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20166.inp" -scrdir="/scratch/" chk=000291978.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 000291978 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 9 40 6 11 38 15 17 17 22 44 7 9 28 8 29 30 10 31 32 12 33 11 34 35 36 37 13 14 15 16 17 39 19 18 41 20 21 20 42 43 45 46 47 23 24 25 48 26 49 27 50 27 51 1.7257 1.4424 0.9788 1.4959 1.4921 1.0307 1.3885 1.3447 1.4083 1.4236 1.0227 1.5423 1.554 1.1232 1.5332 1.1053 1.1092 1.5348 1.1075 1.1063 1.5169 1.1183 1.5394 1.1065 1.1051 1.1106 1.112 1.4376 1.3706 1.4236 1.4268 1.4472 1.0905 1.4356 1.3773 1.0909 1.4335 1.4937 1.3687 1.0911 1.0902 1.0997 1.0983 1.0996 1.4173 1.4076 1.3927 1.0876 1.3944 1.0958 1.3971 1.0904 1.3967 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 11 15 17 17 22 3 3 3 7 7 9 6 6 6 8 8 29 7 7 7 10 10 31 2 2 2 6 6 12 8 8 8 11 11 34 3 3 3 10 10 36 9 9 13 12 12 15 12 12 17 4 4 13 13 13 18 4 4 5 16 16 20 15 15 20 18 18 19 18 18 18 45 45 46 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 2 3 3 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 40 11 38 38 17 22 44 44 7 9 28 9 28 28 8 29 30 29 30 30 10 31 32 31 32 32 6 12 33 12 33 33 11 34 35 34 35 35 10 36 37 36 37 37 13 14 14 15 16 16 17 39 39 13 19 19 18 41 41 5 14 14 20 21 21 20 42 42 19 43 43 45 46 47 46 47 47 23 24 24 25 48 48 26 49 49 27 50 50 27 51 51 25 26 26 109.9638 111.0558 108.8394 109.3118 118.1765 128.8373 115.4998 115.6569 112.9981 107.0294 107.3764 111.7515 109.2726 108.2099 110.6201 110.0087 109.4988 110.3775 110.4854 105.7377 111.4915 109.8363 109.7346 109.7673 109.9068 105.9538 105.6826 110.5281 107.72 111.5917 110.5227 110.6174 110.7234 109.8368 110.1755 110.0126 110.0227 105.9626 113.308 107.8885 108.1226 110.6203 110.142 106.4889 119.8986 120.1528 119.9484 117.3408 123.9042 118.755 119.2511 120.16 120.587 122.8378 117.4328 119.7294 120.8693 118.9209 120.2096 121.2018 122.4445 116.3537 119.9107 121.5295 118.5598 119.8983 118.1481 121.9536 120.8373 118.5899 120.5728 111.2541 112.7988 111.3076 106.9685 107.2899 106.9193 115.7536 124.3112 119.9347 120.0267 120.7461 119.2272 119.7914 120.9085 119.3001 119.0909 120.4278 120.4812 119.488 120.1045 120.4075 119.0896 119.2423 121.6682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 40 40 40 11 11 11 38 38 38 6 6 6 38 38 38 17 17 15 15 22 22 44 44 17 17 44 44 3 3 3 9 9 9 28 28 28 3 3 3 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 2 2 6 6 33 33 8 8 8 34 34 34 35 35 35 9 9 14 14 9 9 13 13 12 12 16 16 12 12 15 15 12 12 39 39 4 4 13 13 13 13 41 41 16 16 21 21 16 16 16 20 20 20 15 15 42 42 5 5 24 24 5 5 23 23 22 22 48 48 22 22 49 49 23 23 50 50 24 24 51 51 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 12 33 7 9 28 7 9 28 10 36 37 10 36 37 13 19 5 14 4 14 4 14 23 24 23 24 8 29 30 8 29 30 8 29 30 2 12 33 2 12 33 2 12 33 10 31 32 10 31 32 10 31 32 11 34 35 11 34 35 11 34 35 13 14 13 14 13 14 3 36 37 3 36 37 3 36 37 15 16 15 16 17 39 17 39 4 19 4 19 18 41 18 41 4 5 4 5 20 42 20 42 20 21 20 21 19 43 19 43 45 46 47 45 46 47 18 43 18 43 25 48 25 48 26 49 26 49 27 50 27 50 27 51 27 51 1 26 1 26 1 25 1 25 168.4336 -70.6849 50.2707 54.8077 178.2462 -65.758 -65.5755 57.8629 173.8587 -54.6296 -177.4501 67.7498 65.4735 -57.347 -172.1471 -0.1968 179.7934 -179.8983 0.1231 0.076 -179.9442 179.1396 -0.8806 178.682 -1.5416 -0.3804 179.396 -54.5682 -176.7734 67.4312 -175.3576 62.4372 -53.3582 64.9107 -57.2945 -173.0899 -76.8186 162.9943 39.4549 47.3859 -72.8013 163.6594 167.741 47.5538 -75.9855 53.3559 -68.5439 175.3624 175.3449 53.445 -62.6486 -68.0625 170.0377 53.944 -53.075 68.6245 -175.0147 68.8646 -169.4358 -53.075 -174.982 -53.2825 63.0783 160.9414 -18.9443 -81.7613 98.3531 41.7244 -138.1612 54.0916 175.3882 -67.1586 -67.5046 53.792 171.2452 176.1207 -62.5826 54.8706 -179.6209 0.4495 0.265 -179.6646 179.5477 -0.9566 -0.3379 179.1578 0.0067 -179.9832 179.9401 -0.0499 179.9245 0.0372 -0.0041 -179.8914 0.145 -179.8346 -179.3485 0.6719 -179.9241 0.0315 0.0664 -179.978 0.0421 -179.9797 179.928 -0.0939 -0.0257 179.966 179.9955 -0.0128 -119.1939 1.0167 121.202 60.7846 -179.0049 -58.8196 -0.0287 179.9797 -179.9825 0.0259 179.7795 -0.2442 -0.0074 179.9689 -179.7735 0.2584 -0.0059 -179.974 0.0117 179.9982 -179.9651 0.0215 0.0146 -179.9899 179.9832 -0.0213 179.9943 -0.0028 0.0077 -179.9893 179.9925 -0.0105 -0.003 179.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 306 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 51 51 51 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= 23005 NPrTT= 116078 LenC2= 18397 LenP2D= 56030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00484 0.00517 0.00614 0.00849 0.00908 0.01137 0.01269 0.01414 0.01463 0.01528 0.01537 0.01668 0.01697 0.01734 0.01768 0.01822 0.01845 0.01905 0.01932 0.01947 0.02004 0.02022 0.02053 0.02076 0.02096 0.02116 0.02130 0.02135 0.02142 0.02149 0.02159 0.02172 0.02231 0.02723 0.03115 0.03669 0.03986 0.04207 0.04638 0.04877 0.05054 0.05181 0.05575 0.05744 0.06098 0.06462 0.06889 0.07162 0.07250 0.07858 0.07867 0.08010 0.08068 0.08649 0.08812 0.09300 0.11952 0.12248 0.14252 0.14747 0.15891 0.15925 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16049 0.16120 0.16360 0.17953 0.18474 0.19387 0.20938 0.21258 0.21986 0.22431 0.23002 0.23231 0.23453 0.23584 0.24404 0.24724 0.24975 0.24985 0.25007 0.25019 0.25526 0.26290 0.26866 0.27460 0.28147 0.28354 0.28831 0.29236 0.31428 0.31580 0.31793 0.32385 0.32535 0.32650 0.32854 0.32874 0.32989 0.33016 0.33133 0.33161 0.33216 0.33718 0.33730 0.33866 0.34062 0.34608 0.34684 0.34709 0.34754 0.34781 0.34790 0.35073 0.36172 0.37802 0.38410 0.38785 0.39278 0.39354 0.40546 0.40878 0.41101 0.41648 0.42530 0.43395 0.43919 0.44393 0.45127 0.45945 0.46232 0.47718 0.48066 0.49957 0.50621 0.51806 0.53584 0.61834 RFO step: Lambda=-1.17919185D-07. 1 2 0.00128201 0.00000083 0.00000049 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.45459 2.79695 1.87073 2.81283 2.80732 1.95075 2.62499 2.54745 2.64817 2.67321 1.93053 2.93686 2.92890 2.09741 2.92786 2.09186 2.09237 2.92512 2.09839 2.09123 2.88164 2.09689 2.93262 2.09664 2.09386 2.08948 2.09639 2.73910 2.62577 2.73496 2.70611 2.72904 2.07078 2.70247 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0.00002 0.00004 3.45442 2.79700 1.87086 2.81271 2.80728 1.95079 2.62502 2.54742 2.64810 2.67315 1.93054 2.93702 2.92891 2.09738 2.92787 2.09188 2.09233 2.92512 2.09838 2.09125 2.88170 2.09685 2.93266 2.09665 2.09388 2.08946 2.09638 2.73911 2.62578 2.73494 2.70606 2.72908 2.07080 2.70246 2.65073 2.07146 2.71102 2.86824 2.63759 2.06801 2.07329 2.09135 2.08500 2.09116 2.69312 2.68935 2.66083 2.07453 2.66684 2.06103 2.66182 2.06663 2.65854 2.06766 1.89722 1.96900 1.90189 1.94594 2.05439 2.28747 1.99376 2.00195 1.97747 1.87466 1.87050 1.98113 1.88370 1.87057 1.92203 1.92211 1.89911 1.92119 1.92107 1.87772 1.94061 1.90712 1.91922 1.90395 1.92898 1.86212 1.84557 1.95386 1.89723 1.98645 1.85779 1.91802 1.92119 1.91217 1.92983 1.90756 1.92024 1.87211 1.98100 1.88956 1.88137 1.93676 1.90196 1.86918 2.11343 2.09836 2.07139 2.04350 2.16283 2.07685 2.09937 2.07569 2.10810 2.15454 2.05668 2.07197 2.12527 2.08783 2.07008 2.10640 2.14318 2.03360 2.06713 2.12213 2.09393 2.10768 2.05270 2.12281 2.11748 2.07603 2.08968 1.94195 1.94848 1.94214 1.88057 1.86619 1.88090 2.04270 2.16266 2.07783 2.11162 2.09527 2.07629 2.09323 2.07124 2.11872 2.07461 2.10340 2.10517 2.09193 2.09188 2.09938 2.07914 2.08690 2.11715 2.88341 -1.22745 0.89461 0.92367 3.12583 -1.15221 -1.24749 0.95466 2.95981 -0.92582 -3.08431 1.18243 1.22100 -0.93749 -2.95394 0.00065 -3.13944 -3.14045 0.00012 -0.01325 3.12930 3.13115 -0.00948 -3.13733 0.00217 0.00144 3.14094 -0.93422 -3.05618 1.17281 -3.07858 1.08265 -0.97155 1.13404 -0.98791 -3.04211 -1.17431 2.95704 0.84162 1.02567 -1.12617 3.04160 3.10378 0.95194 -1.16348 0.95005 -1.15254 3.09229 3.07255 0.96996 -1.06839 -1.14374 3.03685 0.99850 -0.94979 1.14831 -3.07509 1.15467 -3.03041 -0.97062 -3.08640 -0.98830 1.07149 2.79871 -0.34543 -1.39283 1.74621 0.68866 -2.45549 0.93664 3.06915 -1.15997 -1.16424 0.96826 3.02233 3.06763 -1.08305 0.97102 3.13777 -0.00841 -0.00131 3.13570 -3.13703 -0.00287 0.00207 3.13624 -0.00006 3.14001 -3.13730 0.00277 -3.13846 0.00279 -0.00153 3.13972 -0.00153 3.13909 -3.13555 0.00506 3.13893 -0.00248 -0.00123 3.14054 -0.00127 3.13946 3.14066 -0.00179 0.00289 -3.14043 -3.13785 0.00202 -2.08518 0.01654 2.11881 1.05554 -3.12593 -1.02366 -0.00164 -3.14149 3.13977 -0.00009 3.13807 -0.00324 -0.00154 3.14034 -3.13765 0.00397 0.00181 -3.13975 0.00030 -3.14126 -3.14157 0.00005 -0.00087 3.14069 3.14070 -0.00094 -3.14124 0.00069 0.00032 -3.14094 3.14152 -0.00040 -0.00003 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.006677 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.517065e-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 R54 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 9 40 6 11 38 15 17 17 22 44 7 9 28 8 29 30 10 31 32 12 33 11 34 35 36 37 13 14 15 16 17 39 19 18 41 20 21 20 42 43 45 46 47 23 24 25 48 26 49 27 50 27 51 1.8281 1.4801 0.9899 1.4885 1.4856 1.0323 1.3891 1.3481 1.4014 1.4146 1.0216 1.5541 1.5499 1.1099 1.5494 1.107 1.1072 1.5479 1.1104 1.1066 1.5249 1.1096 1.5519 1.1095 1.108 1.1057 1.1094 1.4495 1.3895 1.4473 1.432 1.4441 1.0958 1.4301 1.4027 1.0961 1.4346 1.5178 1.3958 1.0943 1.0971 1.1067 1.1033 1.1066 1.4251 1.4231 1.4081 1.0978 1.4113 1.0907 1.4085 1.0936 1.4068 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 6 11 15 17 17 22 3 3 3 7 7 9 6 6 6 8 8 29 7 7 7 10 10 31 2 2 2 6 6 12 8 8 8 11 11 34 3 3 3 10 10 36 9 9 13 12 12 15 12 12 17 4 4 13 13 13 18 4 4 5 16 16 20 15 15 20 18 18 19 18 18 18 45 45 46 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 2 3 3 3 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 40 11 38 38 17 22 44 44 7 9 28 9 28 28 8 29 30 29 30 30 10 31 32 31 32 32 6 12 33 12 33 33 11 34 35 34 35 35 10 36 37 36 37 37 13 14 14 15 16 16 17 39 39 13 19 19 18 41 41 5 14 14 20 21 21 20 42 42 19 43 43 45 46 47 46 47 47 23 24 24 25 48 48 26 49 49 27 50 50 27 51 51 25 26 26 108.7088 112.8182 108.966 111.4906 117.7097 131.0588 114.2322 114.7088 113.3036 107.4024 107.18 113.5035 107.9367 107.1713 110.1253 110.1272 108.8085 110.0842 110.0674 107.582 111.1874 109.2718 109.9616 109.0868 110.5281 106.6888 105.7235 111.9353 108.7223 113.812 106.455 109.9014 110.0787 109.5574 110.5735 109.2953 110.0235 107.259 113.5031 108.2587 107.7949 110.9726 108.9754 107.095 121.0904 120.2238 118.6857 117.0817 123.9249 118.9929 120.2835 118.9294 120.7858 123.4451 117.841 118.7138 121.7715 119.6249 118.6036 120.687 122.7943 116.5187 118.436 121.5858 119.9781 120.7623 117.6141 121.6236 121.3232 118.9508 119.7259 111.2675 111.6423 111.2792 107.7455 106.9239 107.764 117.037 123.9115 119.0514 120.9874 120.0466 118.966 119.9358 118.67 121.3943 118.8604 120.5205 120.619 119.8518 119.8598 120.2884 119.1206 119.5663 121.3131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 40 40 40 11 11 11 38 38 38 6 6 6 38 38 38 17 17 15 15 22 22 44 44 17 17 44 44 3 3 3 9 9 9 28 28 28 3 3 3 7 7 7 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 2 2 6 6 33 33 8 8 8 34 34 34 35 35 35 9 9 14 14 9 9 13 13 12 12 16 16 12 12 15 15 12 12 39 39 4 4 13 13 13 13 41 41 16 16 21 21 16 16 16 20 20 20 15 15 42 42 5 5 24 24 5 5 23 23 22 22 48 48 22 22 49 49 23 23 50 50 24 24 51 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 12 33 7 9 28 7 9 28 10 36 37 10 36 37 13 19 5 14 4 14 4 14 23 24 23 24 8 29 30 8 29 30 8 29 30 2 12 33 2 12 33 2 12 33 10 31 32 10 31 32 10 31 32 11 34 35 11 34 35 11 34 35 13 14 13 14 13 14 3 36 37 3 36 37 3 36 37 15 16 15 16 17 39 17 39 4 19 4 19 18 41 18 41 4 5 4 5 20 42 20 42 20 21 20 21 19 43 19 43 45 46 47 45 46 47 18 43 18 43 25 48 25 48 26 49 26 49 27 50 27 50 27 51 27 51 1 26 1 26 1 25 1 165.2059 -70.3541 51.2439 52.9117 179.0733 -66.0453 -71.4808 54.6808 169.5622 -53.033 -176.7071 67.7626 69.9642 -53.7099 -169.2402 0.0253 -179.8822 -179.9484 0.0062 -0.7297 179.313 179.4215 -0.5358 -179.7805 0.0977 0.0677 179.9459 -53.5234 -175.1121 67.1978 -176.3727 62.0386 -55.6515 64.997 -56.5917 -174.2818 -67.4125 169.3281 48.1093 58.6305 -64.629 174.1522 177.7003 54.4409 -66.778 54.4368 -66.031 177.1828 176.0511 55.5832 -61.2029 -65.5255 174.0067 57.2206 -54.4223 65.7905 -176.1981 66.1548 -173.6325 -55.6211 -176.8414 -56.6287 61.3827 160.406 -19.7263 -79.7892 100.0786 39.4887 -140.6436 53.6619 175.8423 -66.4665 -66.709 55.4714 173.1625 175.7642 -62.0555 55.6357 179.7879 -0.4663 -0.0818 179.664 -179.7572 -0.1741 0.1137 179.6967 0.0124 179.9191 -179.7465 0.1603 -179.832 0.1507 -0.0908 179.8919 -0.0781 179.8783 -179.6532 0.3031 179.8424 -0.1479 -0.0696 179.9401 -0.0706 179.8792 179.9465 -0.1036 0.1659 -179.9332 -179.7848 0.1162 -119.4667 0.9515 121.4014 60.4824 -179.0994 -58.6495 -0.0955 -179.9957 179.8944 -0.0058 179.794 -0.1902 -0.0905 179.9254 -179.7712 0.234 0.1047 -179.8901 0.0194 -179.981 -179.9962 0.0033 -0.0492 179.9505 179.9454 -0.0548 -179.9817 0.0384 0.0188 -179.9612 179.9967 -0.0235 -0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.7078999999997 AuxInfo=1/0/N:21,8,10,7,20,25,26,23,24,19,11,16,14,18,27,22,13,12,15,6,17,9,1,3,5,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,26.2/rA:51ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s13;s4s5s14;s16;s15;s18s19;s18;s5;s22;s22;s23;s24;s1s25s26;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s16;s19;s20;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2800752 0.0752365 0.0630094 -9.98235 -9.96167 -9.95354 -9.94707 -9.93879 -9.92929 -9.92604 -9.91568 -9.91340 -9.91316 -9.91302 -9.91131 -9.91088 -9.90631 -9.90390 -9.90176 -9.90094 -9.89588 -9.88918 -9.88893 -9.88710 -9.88307 -9.17711 -7.00230 -6.98899 -6.98854 -0.95606 -0.89784 -0.84769 -0.82646 -0.81884 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-0.00680 0.03438 -0.00555 -0.04620 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 -3.8994 1.4521 1.2645 4.3489 -187.6966 -146.6536 -164.3748 3.5263 4.6264 6.1345 -21.4550 19.5880 1.8669 3.5263 4.6264 6.1345 -318.0868 -57.8680 50.5333 -22.5580 7.7962 10.8478 -64.0629 0.3268 2.4043 16.0422 -18142.3168 -4077.8900 -778.4909 -198.6278 434.7064 93.7569 136.4372 161.3812 102.7336 -3210.2384 -2965.9943 -891.0234 85.9093 81.9175 -54.3452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.7078999999997 AuxInfo=1/0/N:21,8,10,7,20,25,26,23,24,19,11,16,14,18,27,22,13,12,15,6,17,9,1,3,5,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,26.2/rA:51ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s13;s4s5s14;s16;s15;s18s19;s18;s5;s22;s22;s23;s24;s1s25s26;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s16;s19;s20;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2743010 0.0732621 0.0615079 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= 299 299 300 301 301 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23005 NPrTT= 116078 LenC2= 18312 LenP2D= 55628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.53D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 298 298 299 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1550.28009944343 -1550.39238479838 -0.112285354950 -1550.68725898989 -0.294874191508 -1550.68011056184 0.007148428052 -1550.74045300442 -0.060342442578 -1550.74708411138 -0.006631106958 -1550.74745503520 -0.000370923822 -1550.74755117547 -0.000096140268 -1550.74756247773 -0.000011302267 -1550.74774806404 -0.000185586312 -1550.74776301856 -0.000014954514 -1550.74775686729 0.000006151266 -1550.74776412265 -0.000007255356 -1550.74776433716 -0.000000214512 -1550.74776433880 -0.000000001642 -1550.74776433901 -0.000000000210 -1550.74776433904 -0.000000000033 -1550.74776433903 0.000000000012 -1550.74776434 18 1.544792960473e+03 -8.530518859306e+03 2.985206608322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. -1.53413856e+00 5.71286273e-01 4.97481107e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.046400156 -0.004966167 -0.010355472 -0.004606203 0.020947767 0.006391828 -0.000859652 -0.000842391 -0.008158572 0.003639485 -0.000738660 -0.000694968 -0.000045961 -0.011439156 -0.003454160 -0.004546427 -0.010098797 0.007044200 0.007346409 0.003449021 0.000843199 0.002327181 0.003820008 -0.006536687 0.000460538 -0.008972728 -0.004886021 -0.004528490 0.003062723 -0.003761474 -0.007473703 -0.004444041 0.005169883 -0.013705439 -0.007315093 0.003379173 -0.004312243 -0.000232674 0.000341851 0.017320015 0.002879243 -0.002561416 0.015441084 -0.002439871 -0.003836289 -0.000045695 0.015452684 0.004563488 -0.000008440 0.008312509 0.001937934 0.001903672 -0.013076605 -0.004006516 0.014271655 0.015254441 0.001593720 -0.014189317 -0.008348903 0.000393191 -0.009894308 -0.006124931 0.000202295 -0.017242573 0.011563326 0.006452501 -0.002547302 -0.002069371 0.000000554 -0.008710822 -0.015391400 -0.002026087 0.002783501 0.007318216 0.001308821 0.003073410 -0.002048446 -0.001115158 -0.022198148 0.000770153 0.004530469 -0.000751168 0.006845791 0.005899262 0.000823809 -0.001124764 -0.001996599 -0.002582425 -0.002156756 -0.000524244 -0.000770096 -0.001973216 -0.000483813 0.000515480 0.000514839 -0.000361571 -0.000285327 0.000569068 -0.009335617 0.000615440 0.000330514 0.002874082 -0.001562351 -0.000279676 -0.001983658 0.002120818 -0.000451198 -0.001000607 0.001640557 0.001749183 0.001180500 0.001331478 0.000799142 0.002980883 -0.000863386 0.002575244 0.001459869 0.003460492 -0.002017039 0.008266095 -0.003677127 -0.001073892 0.000172041 0.002285033 0.000644243 -0.000279053 0.000517890 -0.004267219 -0.001306338 -0.000009638 -0.002027668 -0.000483605 0.000777330 -0.004478706 0.001946566 -0.002366032 0.002820298 0.001226229 -0.000193040 -0.002893916 -0.003942577 -0.003109513 0.005273294 0.001882734 -0.001057265 0.006406068 0.001638603 0.002019876 0.001642476 -0.000000956 0.001066785 -0.001706964 -0.000588512 0.046400156 0.007094603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1550.76048329429 -1550.76051112112 -0.000027826836 -1550.76051044736 0.000000673759 -1550.76051139463 -0.000000947270 -1550.76051142591 -0.000000031279 -1550.76051143577 -0.000000009859 -1550.76051143680 -0.000000001032 -1550.76051143675 0.000000000059 -1550.76051143678 -0.000000000039 -1550.76051144 9 1.543937864823e+03 -8.480965515127e+03 2.960826967452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.943789 -9.934399 -9.930294 -9.923444 -9.920463 -9.918519 -9.918486 -9.917406 -9.914233 -9.913904 -9.909693 -9.908962 -9.905259 -9.902320 -9.896199 -9.891381 -9.888515 -9.886124 -9.172695 -6.998385 -6.984712 -6.984498 -0.944650 -0.903344 -0.850179 -0.825638 -0.799531 -0.778195 -0.755124 -0.748199 -0.704593 -0.703679 -0.693814 -0.685921 -0.681036 -0.662178 -0.632514 -0.626625 -0.583506 -0.578847 -0.566076 -0.561259 -0.548791 -0.538021 -0.523624 -0.511607 -0.500930 -0.489951 -0.463250 -0.461652 -0.457773 -0.433711 -0.431629 -0.419269 -0.408791 -0.405953 -0.398826 -0.395904 -0.393445 -0.390525 -0.386939 -0.383456 -0.383104 -0.377916 -0.376378 -0.372251 -0.355277 -0.348323 -0.343901 -0.337860 -0.336208 -0.328196 -0.326059 -0.318504 -0.315796 -0.310426 -0.306975 -0.300616 -0.292480 -0.290549 -0.282129 -0.273591 -0.266141 -0.260758 -0.258714 -0.239088 -0.233664 -0.226490 -0.211126 -0.210003 -0.177832 -0.165595 -0.082194 -0.051557 -0.044579 -0.024257 -0.015476 -0.006847 0.026544 0.040088 0.045286 0.078938 0.083742 0.092121 0.099481 0.100431 0.102025 0.105556 0.108791 0.113603 0.116710 0.122396 0.124652 0.130942 0.135774 0.138857 0.143951 0.144888 0.148631 0.151672 0.155329 0.163433 0.165397 0.169793 0.171434 0.175752 0.180914 0.182929 0.185589 0.193422 0.195763 0.206695 0.211915 0.213635 0.215155 0.216956 0.227652 0.232048 0.233792 0.239810 0.243101 0.243486 0.251473 0.254791 0.260803 0.266895 0.271160 0.275733 0.279442 0.284900 0.290259 0.297718 0.300749 0.306847 0.308511 0.310811 0.313912 0.319219 0.325028 0.330178 0.336892 0.342078 0.344894 0.349785 0.353366 0.357070 0.357993 0.365918 0.369763 0.372897 0.377482 0.379812 0.383505 0.384804 0.389569 0.391232 0.400400 0.401992 0.404231 0.408062 0.409964 0.414348 0.415623 0.421119 0.428458 0.433806 0.443339 0.449748 0.456971 0.459837 0.462751 0.470640 0.472020 0.487767 0.493042 0.498859 0.505235 0.513882 0.523245 0.525368 0.540997 0.549776 0.560320 0.569541 0.576815 0.587027 0.597381 0.602674 0.616663 0.621425 0.628140 0.632658 0.646267 0.648526 0.666601 0.671645 0.675355 0.686906 0.695343 0.698274 0.709959 0.717288 0.744578 0.746059 0.760534 0.781698 0.798155 0.813161 0.815969 0.826929 0.832792 0.858038 0.865580 0.871875 0.879647 0.890852 0.904232 0.913507 0.921913 0.935622 0.952545 0.957035 0.962411 0.978320 0.978863 0.990785 1.007145 1.009571 1.022520 1.024333 1.037896 1.046853 1.052769 1.059996 1.067691 1.087505 1.096982 1.107346 1.111543 1.114295 1.132357 1.144601 1.148538 1.155543 1.176792 1.186172 1.188966 1.197057 1.221853 1.225940 1.266034 1.287657 1.291167 1.304934 1.345815 1.355635 1.369675 1.389652 1.425513 1.452499 1.461009 1.478066 1.492083 1.574682 1.594023 1.745400 5.883867 5.915365 5.919032 8.815081 22.276795 22.332723 22.479943 22.491185 22.529146 22.552165 22.568102 22.577555 22.593430 22.612640 22.622876 22.631176 22.641973 22.651904 22.676790 22.686850 22.692245 22.711170 22.724471 22.763717 22.776413 22.803966 31.517956 31.538039 31.583341 41.523990 217.716428 137.016913 29.118143 22.044804 22.044979 22.048460 15.955853 15.958130 15.957089 15.956650 15.953596 15.953278 15.958186 15.952389 15.955657 15.954953 15.952395 15.954845 15.958964 15.954803 15.954661 15.953221 15.953799 15.954136 15.955913 15.958370 15.958114 15.957172 21.398090 20.479178 20.497541 20.497430 2.500369 1.854312 1.840923 1.697704 1.917255 1.618732 1.939686 1.944713 1.697010 1.468217 1.546204 1.611950 1.676225 1.827805 1.661811 1.584233 1.647237 1.530133 1.434154 1.561234 1.491113 1.627093 1.514126 1.231241 1.324206 1.520629 1.425955 1.292649 1.480225 1.148084 1.657069 1.439318 1.363826 1.352890 1.094716 1.310257 1.374638 1.103733 1.340087 1.238559 1.301757 1.323124 0.950134 1.372054 1.142575 1.272367 1.289544 1.391815 1.860224 1.250850 1.294066 1.508213 1.436293 1.523266 1.383846 1.329645 1.396669 1.541008 1.248147 1.262819 1.431351 2.372854 1.684545 2.155639 1.139526 1.404847 1.919703 1.354617 1.637408 1.731997 1.548094 1.517350 1.385157 1.588826 1.623163 2.636312 1.514613 1.750929 1.284829 1.242371 1.263682 1.173472 1.401991 1.741230 1.184091 1.278833 1.513294 1.450195 1.328670 1.538898 1.325874 1.406193 1.276975 1.130657 1.184709 1.484354 1.415838 1.286817 1.268985 1.401200 1.429081 1.351349 1.418361 1.466623 1.078832 1.526501 1.473040 1.566146 1.337406 1.300481 1.614888 1.513439 1.326650 1.351449 1.415163 1.487825 1.440306 1.615457 1.338665 1.208245 1.373588 1.505585 1.272573 1.628649 1.693271 1.761080 1.424073 1.375577 1.454949 1.754025 1.392024 1.442849 1.546744 1.512873 1.606481 1.635627 1.454501 1.468264 1.592336 2.024852 1.694361 1.931262 1.703009 1.851574 1.883739 1.632722 1.850467 1.717782 1.938191 1.811401 1.728287 1.746067 1.570990 2.079956 1.685454 2.126962 2.050405 2.165234 1.794096 2.150963 1.887527 2.188270 2.496120 1.897296 2.277183 2.306849 2.124701 1.911029 1.870182 1.751253 2.278071 2.239164 1.653814 2.120462 2.133225 2.105236 2.062538 2.542326 2.479049 2.323910 2.126366 2.370983 2.256198 1.969745 2.236224 2.452587 3.111058 2.460633 2.535361 2.630836 2.163855 2.408298 2.736567 2.544964 2.453309 2.557927 2.894075 2.910606 2.133873 2.213423 2.513455 2.232958 2.396174 2.593394 2.742249 2.437596 2.518349 2.649054 2.646202 2.420366 2.642324 2.899407 2.641322 2.853453 2.717554 2.942973 2.668768 2.809405 2.893306 2.905969 2.863639 2.926572 2.996208 2.920422 2.953741 2.842876 2.911292 2.964887 2.952567 2.833080 2.879441 2.745871 2.661443 2.940314 2.701599 2.697440 2.820543 3.105766 2.971597 2.957230 2.933166 2.757271 2.623843 2.723739 2.796005 2.780707 2.773489 2.906396 2.923422 2.676951 2.704171 2.919579 2.830575 2.831702 2.809413 2.938925 3.008336 3.375229 3.259218 3.400360 3.087002 4.002776 3.728771 5.009755 16.519875 16.515858 16.580752 34.859064 57.408408 57.409978 57.413924 57.414564 57.408576 57.411978 57.408027 57.408776 57.409591 57.403272 57.393525 57.389823 57.403747 57.394721 57.376620 57.382926 57.396237 57.402849 57.399557 57.392771 57.386904 57.382706 80.070405 80.072098 80.069640 105.846261 561.917924 1.543937864823D+03 PT6820.800S 2018-04-10T13:54:17.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 0.74380 1.22406 0.97419 1.01013 1.08478 0.92458 1.78446 1.80317 1.80156 0.22823 0.22703 0.22771 0.69714 0.93176 0.90531 0.55589 0.95247 0.94957 1.13227 0.85951 0.93767 0.92343 1.30661 1.10931 1.04852 0.49309 0.38593 0.26764 1.15945 0.83083 0.84302 0.77499 0.91329 1.15575 0.95056 0.09767 0.36593 0.16062 1.15963 0.83038 0.87316 0.76054 1.10229 0.94549 0.91336 0.25180 -0.04949 0.29529 1.15908 0.83117 0.81420 0.77984 0.96783 0.98907 1.16759 0.14430 0.18494 0.45592 1.17439 0.81400 0.73023 0.58031 0.79505 0.90825 0.87651 0.02074 0.16989 0.04683 1.17424 0.81421 0.72008 0.62363 0.89984 0.88199 0.89530 0.16254 0.13310 0.11095 1.17428 0.81423 0.72162 0.62470 0.86241 0.91624 0.88570 0.06485 0.21572 0.14100 1.17439 0.81390 0.73148 0.69224 0.91556 0.78563 0.86482 0.11987 0.05966 0.14052 1.17428 0.81427 0.72502 0.59995 0.87864 0.88190 0.90536 0.10952 0.12840 0.16039 1.17434 0.81425 0.73013 0.63756 0.87806 0.89530 0.85292 0.15299 0.16458 0.17517 1.17437 0.81372 0.75555 0.38462 0.91802 0.91567 0.76748 -0.14863 -0.13877 0.15636 1.17425 0.81371 0.74779 0.45750 0.92118 0.91000 0.81241 -0.19067 -0.05345 0.18466 1.17426 0.81393 0.73940 0.59537 0.90696 0.94040 0.80962 0.08415 0.26374 0.27017 1.17435 0.81377 0.76235 0.40109 0.88078 0.91109 0.79891 0.15466 -0.03677 0.19303 1.17431 0.81385 0.74657 0.58139 0.92987 0.91929 0.79563 0.24148 0.17143 0.25465 1.17436 0.81406 0.77046 0.26874 0.87655 0.87292 0.81053 0.08686 -0.02450 0.17675 1.17436 0.81392 0.75623 0.37919 0.90341 0.91708 0.77790 -0.17391 -0.16116 0.16308 1.17436 0.81396 0.75384 0.53589 0.94816 0.90479 0.77453 0.12876 0.08496 0.22702 1.17437 0.81400 0.75239 0.55798 0.91629 0.93360 0.77788 0.00431 0.18448 0.23191 1.17415 0.81429 0.72385 0.72857 0.90517 0.91777 0.92863 0.20364 0.21296 0.22961 1.17438 0.81408 0.76579 0.30506 0.81591 0.94688 0.81667 -0.07240 -0.19120 0.16403 1.17431 0.81409 0.74747 0.54178 0.91742 0.91403 0.81207 0.12155 0.16164 0.26087 1.17432 0.81404 0.75337 0.53169 0.93422 0.92829 0.77855 0.01699 0.15656 0.20997 1.17435 0.81408 0.75293 0.49632 0.92690 0.91604 0.78946 0.05749 0.05894 0.20096 1.17435 0.81403 0.75162 0.52368 0.91947 0.92383 0.78681 -0.00787 0.10126 0.22882 1.17435 0.81401 0.75196 0.60801 0.79415 0.95566 0.85623 -0.04723 0.03256 0.23141 0.51164 0.24238 0.51587 0.26664 0.50864 0.25873 0.51430 0.28700 0.51579 0.27132 0.51078 0.24658 0.51420 0.28682 0.51457 0.28747 0.51518 0.26549 0.51360 0.28219 0.50534 0.23880 0.51270 0.21459 0.49199 0.15835 0.51925 0.21309 0.51501 0.22871 0.51858 0.24140 0.49842 0.19589 0.51061 0.25813 0.51356 0.25438 0.51069 0.25879 0.51976 0.25181 0.50111 0.17779 0.51448 0.23448 0.51413 0.23528 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.025847 -0.463984 -0.252111 -0.082448 -0.493935 -0.116198 -0.415868 -0.420734 -0.298069 -0.377735 -0.475290 0.401611 0.222611 -0.598007 -0.053257 -0.628468 0.173271 0.449889 -0.346264 -0.347195 -0.838638 0.460803 -0.465230 -0.297992 -0.187480 -0.215992 -0.171110 0.245982 0.217489 0.232634 0.198697 0.212896 0.242638 0.198976 0.197956 0.219326 0.204207 0.255861 0.272709 0.349663 0.267655 0.256285 0.240012 0.305686 0.231257 0.232061 0.230522 0.228425 0.321104 0.251034 0.250592 0.00000 -9.98678 -9.96546 -9.95945 -9.95682 -9.94379 -9.93440 -9.93029 -9.92344 -9.92046 -9.91852 -9.91849 -9.91741 -9.91423 -9.91390 -9.90969 -9.90896 -9.90526 -9.90232 -9.89620 -9.89138 -9.88852 -9.88612 -9.17270 -6.99839 -6.98471 -6.98450 -0.94465 -0.90334 -0.85018 -0.82564 -0.79953 -0.77819 -0.75512 -0.74820 -0.70459 -0.70368 -0.69381 -0.68592 -0.68104 -0.66218 -0.63251 -0.62662 -0.58351 -0.57885 -0.56608 -0.56126 -0.54879 -0.53802 -0.52362 -0.51161 -0.50093 -0.48995 -0.46325 -0.46165 -0.45777 -0.43371 -0.43163 -0.41927 -0.40879 -0.40595 -0.39883 -0.39590 -0.39344 -0.39053 -0.38694 -0.38346 -0.38310 -0.37792 -0.37638 -0.37225 -0.35528 -0.34832 -0.34390 -0.33786 -0.33621 -0.32820 -0.32606 -0.31850 -0.31580 -0.31043 -0.30697 -0.30062 -0.29248 -0.29055 -0.28213 -0.27359 -0.26614 -0.26076 -0.25871 -0.23909 -0.23366 -0.22649 -0.21113 -0.21000 -0.17783 -0.16559 -0.08219 -0.05156 -0.04458 -0.02426 -0.01548 -0.00685 0.02654 0.04009 0.04529 0.07894 0.08374 0.09212 0.09948 0.10043 0.10202 0.10556 0.10879 0.11360 0.11671 0.12240 0.12465 0.13094 0.13577 0.13886 0.14395 0.14489 0.14863 0.15167 0.15533 0.16343 0.16540 0.16979 0.17143 0.17575 0.18091 0.18293 0.18559 0.19342 0.19576 0.20670 0.21191 0.21364 0.21515 0.21696 0.22765 0.23205 0.23379 0.23981 0.24310 0.24349 0.25147 0.25479 0.26080 0.26689 0.27116 0.27573 0.27944 0.28490 0.29026 0.29772 0.30075 0.30685 0.30851 0.31081 0.31391 0.31922 0.32503 0.33018 0.33689 0.34208 0.34489 0.34978 0.35337 0.35707 0.35799 0.36592 0.36976 0.37290 0.37748 0.37981 0.38350 0.38480 0.38957 0.39123 0.40040 0.40199 0.40423 0.40806 0.40996 0.41435 0.41562 0.42112 0.42846 0.43381 0.44334 0.44975 0.45697 0.45984 0.46275 0.47064 0.47202 0.48777 0.49304 0.49886 0.50523 0.51388 0.52325 0.52537 0.54100 0.54978 0.56032 0.56954 0.57681 0.58703 0.59738 0.60267 0.61666 0.62143 0.62814 0.63266 0.64627 0.64853 0.66660 0.67164 0.67535 0.68691 0.69534 0.69827 0.70996 0.71729 0.74458 0.74606 0.76053 0.78170 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 0.74383 1.22403 0.97450 1.01051 1.08609 0.92865 1.78288 1.80300 1.80174 0.22890 0.22740 0.22799 0.66991 0.92532 0.90410 0.59242 0.97252 0.96958 1.13234 0.85946 0.94107 0.93453 1.30795 1.09547 1.03434 0.50043 0.39587 0.27029 1.15939 0.83092 0.83786 0.76241 0.92414 1.14067 0.97007 0.10253 0.33926 0.19034 1.15965 0.83036 0.87455 0.76378 1.09757 0.94324 0.91462 0.24858 -0.04576 0.29264 1.15907 0.83117 0.81499 0.77250 0.97095 0.99529 1.16600 0.13323 0.18849 0.44995 1.17438 0.81401 0.73072 0.57344 0.80290 0.90834 0.87306 0.03263 0.17490 0.02579 1.17427 0.81421 0.72071 0.62947 0.89185 0.88919 0.88332 0.14709 0.14744 0.11040 1.17430 0.81424 0.72171 0.63259 0.85908 0.91230 0.88024 0.07309 0.20145 0.14399 1.17442 0.81389 0.72984 0.70633 0.91080 0.78572 0.85769 0.11890 0.07030 0.13048 1.17431 0.81428 0.72473 0.60751 0.87723 0.88105 0.89517 0.11566 0.14135 0.13655 1.17434 0.81426 0.73076 0.63576 0.86782 0.90086 0.85733 0.13882 0.18092 0.16961 1.17440 0.81376 0.75411 0.41113 0.91159 0.90700 0.76302 -0.14235 -0.15238 0.15576 1.17429 0.81374 0.74601 0.48981 0.91275 0.90207 0.80876 -0.19874 -0.05823 0.18428 1.17428 0.81394 0.73940 0.60232 0.90299 0.93432 0.80860 0.08830 0.25603 0.27182 1.17437 0.81379 0.76261 0.40341 0.87375 0.91095 0.79761 0.15619 -0.04424 0.19290 1.17434 0.81388 0.74610 0.59347 0.92423 0.90944 0.79171 0.23032 0.16966 0.25880 1.17435 0.81407 0.77156 0.25856 0.87726 0.87195 0.81345 0.08560 -0.02487 0.17434 1.17441 0.81396 0.75511 0.40508 0.89716 0.90405 0.77311 -0.16713 -0.14748 0.16383 1.17438 0.81399 0.75313 0.54851 0.94119 0.90054 0.77368 0.12915 0.07952 0.22995 1.17440 0.81403 0.75179 0.57244 0.90858 0.92667 0.77416 0.01001 0.18491 0.23413 1.17419 0.81431 0.72277 0.73582 0.89532 0.91167 0.92574 0.20101 0.21204 0.23052 1.17439 0.81412 0.76532 0.31285 0.81599 0.94181 0.81459 -0.07103 -0.17409 0.16118 1.17433 0.81411 0.74651 0.55299 0.90894 0.90632 0.81275 0.11924 0.15679 0.26289 1.17435 0.81405 0.75369 0.54388 0.92551 0.92235 0.77786 0.02764 0.15977 0.21507 1.17438 0.81411 0.75389 0.51136 0.91839 0.91317 0.78532 0.05031 0.06594 0.20191 1.17438 0.81407 0.75271 0.53521 0.91062 0.92040 0.78418 -0.00906 0.09752 0.23056 1.17448 0.81402 0.74764 0.64666 0.74840 0.94218 0.84747 -0.03409 0.00427 0.22756 0.51698 0.24112 0.51439 0.27337 0.51062 0.27085 0.51300 0.29400 0.51529 0.27129 0.51317 0.24510 0.51297 0.29190 0.51327 0.29202 0.51666 0.26347 0.51493 0.28305 0.50105 0.23270 0.51027 0.22372 0.48736 0.16419 0.51724 0.23184 0.51346 0.23234 0.51552 0.24981 0.49942 0.19362 0.50761 0.26117 0.51141 0.25978 0.50770 0.26196 0.51528 0.26256 0.50329 0.17460 0.51211 0.23580 0.51183 0.23835 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.073367 -0.471757 -0.257603 -0.079231 -0.481643 -0.110178 -0.407958 -0.412995 -0.298373 -0.367847 -0.470483 0.403957 0.225252 -0.591989 -0.041342 -0.611959 0.183743 0.427897 -0.344039 -0.351109 -0.823384 0.444878 -0.454878 -0.314185 -0.188793 -0.210598 -0.118591 0.241900 0.212249 0.218531 0.193005 0.213416 0.241733 0.195131 0.194713 0.219867 0.202012 0.266248 0.266015 0.348456 0.250921 0.254205 0.234675 0.306965 0.231220 0.228813 0.230332 0.222152 0.322102 0.252097 0.249818 0.00000 -1.73822409e+00 4.36796533e-01 5.00242868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4181 1.1102 1.2715 4.7296 -193.0042 -146.7666 -165.1924 4.4929 5.5996 6.5665 -24.6832 21.5544 3.1287 4.4929 5.5996 6.5665 -378.6956 -66.4987 48.4627 -28.7501 -5.2085 10.6834 -65.5663 -1.2125 1.5486 19.0276 -19049.5589 -4135.5466 -805.8362 -260.1014 456.6542 68.6678 124.5542 135.4026 79.2741 -3286.4007 -3066.0823 -906.9803 95.3878 78.2063 -69.8342 0 -1550.7605114 4.439E-9 2.473E-5 -18.3513204,16.0251995,2.326121,3.3403372,4.1631918,4.8820546 C01 [X(C22H24Cl1N3O1)] -1.7382241 0.4367965 0.5002429 @ -0.000021119 0.000005155 -0.000000742 -0.000062285 0.000013013 0.000015746 0.000021244 -0.000000708 -0.000027412 0.000019964 0.000020019 -0.000015169 -0.000000514 -0.000047727 -0.000039749 -0.000027027 -0.000085195 0.000048479 0.000026077 0.000035829 0.000004491 0.000001127 -0.000026193 -0.000019563 0.000036957 0.000063256 -0.000075353 -0.000008723 0.000033032 -0.000006890 -0.000013771 -0.000011386 0.000025491 -0.000022121 -0.000024487 0.000026498 0.000006890 -0.000024920 -0.000023089 0.000012483 -0.000006926 -0.000009416 -0.000012834 -0.000014190 0.000010495 0.000024320 0.000031261 0.000005312 0.000033206 -0.000000413 0.000018604 0.000001846 0.000005096 0.000005665 -0.000012389 -0.000002343 0.000000135 0.000013272 0.000006992 0.000001763 -0.000007827 -0.000014273 0.000001616 -0.000042016 0.000032430 0.000030173 0.000062865 -0.000008992 -0.000014219 0.000024039 -0.000027144 -0.000024862 -0.000105612 -0.000001231 0.000011486 -0.000056875 0.000061939 0.000021931 0.000084867 -0.000032207 -0.000028404 -0.000017115 0.000008282 -0.000011096 -0.000001079 -0.000007107 -0.000012575 -0.000008559 -0.000014889 -0.000007468 -0.000001246 -0.000001711 0.000009146 -0.000006732 0.000007174 0.000003867 -0.000006057 0.000007731 -0.000004147 0.000001477 -0.000009877 0.000008040 -0.000003140 -0.000012048 -0.000003036 0.000002315 0.000003140 -0.000007044 0.000010772 -0.000002804 0.000007414 -0.000013065 0.000016550 0.000009718 -0.000003356 0.000002208 -0.000002139 0.000032871 -0.000019865 0.000069050 -0.000009725 0.000008375 0.000004726 0.000007233 0.000008397 0.000001519 -0.000004698 -0.000007603 0.000001127 0.000003376 0.000014922 -0.000008860 0.000011372 -0.000004008 0.000004104 0.000000579 0.000009655 0.000007142 0.000009320 -0.000001268 -0.000002776 0.000003708 0.000012642 0.000000231 0.000001730 0.000000348 0.000000792 0.000008042 0.000018306 -0.000002114 0.000005934 -0.000016237 -0.000008641 357.7078999999997 AuxInfo=1/0/N:21,8,10,7,20,25,26,23,24,19,11,16,14,18,27,22,13,12,15,6,17,9,1,3,5,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,26.2/rA:51ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s13;s4s5s14;s16;s15;s18s19;s18;s5;s22;s22;s23;s24;s1s25s26;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s16;s19;s20;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000291978 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H24ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.7078999999997 0 1 AuxInfo=1/0/N:21,8,10,7,20,25,26,23,24,19,11,16,14,18,27,22,13,12,15,6,17,9,1,3,5,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,26.2/rA:51ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s13;s4s5s14;s16;s15;s18s19;s18;s5;s22;s22;s23;s24;s1s25s26;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s16;s19;s20;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1797.inp" -scrdir="/scratch/" chk=000291978-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291978 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000058 0.070546 0.024054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.283829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2425.4401393856 326 756 326 101 101 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 51 51 51 1.00e+00 60 F C22H24ClN3O 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 0 357.7078999999997 AuxInfo=1/0/N:21,8,10,7,20,25,26,23,24,19,11,16,14,18,27,22,13,12,15,6,17,9,1,3,5,4,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,26.2/rA:51ClONN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s2s6;s8;s3s10;s9;s12;s12;s4s13;s13;s4s5s14;s16;s15;s18s19;s18;s5;s22;s22;s23;s24;s1s25s26;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s3;s14;s2;s16;s19;s20;s5;s21;s21;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2743010 0.0732621 0.0615079 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= 23005 NPrTT= 116078 LenC2= 18312 LenP2D= 55628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.53D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 298 298 299 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1550.31825358246 -1550.41710868884 -0.098855106382 -1550.69740637273 -0.280297683890 -1550.68839747828 0.009008894457 -1550.75277272877 -0.064375250493 -1550.75966858758 -0.006895858813 -1550.76005688870 -0.000388301116 -1550.76015434696 -0.000097458263 -1550.76016929358 -0.000014946622 -1550.76044975174 -0.000280458160 -1550.76046313041 -0.000013378669 -1550.76045579074 0.000007339666 -1550.76046455409 -0.000008763343 -1550.76046482587 -0.000000271783 -1550.76046482826 -0.000000002385 -1550.76046482847 -0.000000000211 -1550.76046482842 0.000000000044 -1550.76046482853 -0.000000000107 -1550.76046483 18 1.543938097979e+03 -8.480965838938e+03 2.960827136745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 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= 680000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 9.44D+02 1.80D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.84D+02 2.67D+00. 153 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 8.68D-01 1.39D-01. 153 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 9.86D-04 4.90D-03. 103 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.69D-07 3.57D-05. 11 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.61D-11 4.06D-07. 2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 6.69D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 728 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.686 51.194 310.908 13.362 -29.284 159.967 730.690 108.970 630.146 40.376 -102.057 273.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9266S 2018-04-10T14:33:08.000+02:00 -100.69368 -18.77698 -14.04455 -13.99241 -13.97407 -9.98678 -9.96545 -9.95945 -9.95682 -9.94378 -9.93439 -9.93029 -9.92344 -9.92046 -9.91852 -9.91848 -9.91741 -9.91424 -9.91391 -9.90969 -9.90896 -9.90526 -9.90232 -9.89620 -9.89138 -9.88852 -9.88612 -9.17269 -6.99838 -6.98471 -6.98450 -0.94465 -0.90334 -0.85018 -0.82564 -0.79953 -0.77819 -0.75512 -0.74820 -0.70459 -0.70368 -0.69381 -0.68592 -0.68103 -0.66218 -0.63251 -0.62662 -0.58351 -0.57885 -0.56608 -0.56126 -0.54879 -0.53802 -0.52362 -0.51161 -0.50093 -0.48995 -0.46325 -0.46165 -0.45777 -0.43371 -0.43163 -0.41927 -0.40879 -0.40595 -0.39882 -0.39590 -0.39344 -0.39052 -0.38694 -0.38346 -0.38311 -0.37791 -0.37638 -0.37225 -0.35528 -0.34832 -0.34390 -0.33786 -0.33621 -0.32819 -0.32606 -0.31850 -0.31580 -0.31042 -0.30697 -0.30061 -0.29248 -0.29055 -0.28213 -0.27359 -0.26614 -0.26076 -0.25871 -0.23909 -0.23366 -0.22649 -0.21112 -0.21000 -0.17783 -0.16559 -0.08219 -0.05156 -0.04458 -0.02425 -0.01547 -0.00685 0.02655 0.04009 0.04529 0.07894 0.08374 0.09212 0.09948 0.10043 0.10203 0.10556 0.10880 0.11361 0.11671 0.12240 0.12466 0.13094 0.13578 0.13886 0.14395 0.14489 0.14863 0.15167 0.15533 0.16344 0.16540 0.16979 0.17143 0.17575 0.18091 0.18293 0.18559 0.19342 0.19576 0.20670 0.21192 0.21364 0.21516 0.21695 0.22766 0.23205 0.23380 0.23983 0.24311 0.24349 0.25148 0.25480 0.26082 0.26690 0.27118 0.27573 0.27946 0.28491 0.29028 0.29772 0.30075 0.30685 0.30853 0.31083 0.31392 0.31922 0.32503 0.33018 0.33691 0.34208 0.34490 0.34979 0.35337 0.35707 0.35799 0.36592 0.36976 0.37290 0.37748 0.37982 0.38350 0.38480 0.38956 0.39123 0.40039 0.40200 0.40423 0.40807 0.40996 0.41434 0.41563 0.42112 0.42847 0.43382 0.44335 0.44976 0.45698 0.45984 0.46275 0.47065 0.47202 0.48776 0.49303 0.49886 0.50524 0.51389 0.52325 0.52538 0.54100 0.54978 0.56033 0.56954 0.57682 0.58703 0.59739 0.60267 0.61666 0.62143 0.62814 0.63265 0.64628 0.64853 0.66660 0.67165 0.67535 0.68691 0.69535 0.69828 0.70997 0.71729 0.74458 0.74607 0.76054 0.78171 0.79816 0.81316 0.81598 0.82694 0.83281 0.85804 0.86558 0.87188 0.87965 0.89086 0.90423 0.91351 0.92192 0.93562 0.95255 0.95703 0.96243 0.97833 0.97888 0.99080 1.00714 1.00958 1.02252 1.02434 1.03791 1.04688 1.05278 1.06001 1.06770 1.08751 1.09699 1.10735 1.11154 1.11429 1.13239 1.14461 1.14855 1.15555 1.17680 1.18618 1.18898 1.19707 1.22185 1.22595 1.26605 1.28765 1.29116 1.30495 1.34583 1.35565 1.36968 1.38966 1.42551 1.45251 1.46101 1.47806 1.49209 1.57467 1.59403 1.74542 5.88387 5.91537 5.91903 8.81508 22.27680 22.33273 22.47995 22.49119 22.52915 22.55217 22.56810 22.57756 22.59343 22.61264 22.62288 22.63118 22.64198 22.65191 22.67679 22.68685 22.69224 22.71117 22.72447 22.76372 22.77641 22.80397 31.51796 31.53804 31.58334 41.52399 217.71643 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 Cl O N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.073369 -0.471822 -0.257541 -0.079284 -0.481667 -0.110359 -0.407981 -0.412782 -0.298161 -0.368087 -0.470445 0.403972 0.225331 -0.592051 -0.041305 -0.612017 0.183844 0.427925 -0.344004 -0.351151 -0.823391 0.444850 -0.454882 -0.314167 -0.188794 -0.210603 -0.118584 0.241939 0.212230 0.218519 0.192961 0.213389 0.241710 0.195191 0.194747 0.219865 0.202012 0.266243 0.265983 0.348455 0.250913 0.254196 0.234686 0.306963 0.231218 0.228816 0.230331 0.222144 0.322104 0.252095 0.249817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C -0.073369 -0.123367 0.008702 -0.079284 -0.174704 0.131579 0.022768 -0.006432 -0.056451 0.021852 -0.048569 0.403972 0.225331 -0.326069 -0.041305 -0.361104 0.183844 0.427925 -0.089808 -0.116465 -0.133027 0.444850 -0.232738 0.007937 0.063301 0.039214 -0.118584 0.00000 1.74617493e+00 -4.46273994e-01 4.62904994e-01 4.50685832e+02 5.11936697e+01 3.10907917e+02 1.33621961e+01 -2.92836480e+01 1.59966715e+02 -9.7557 -0.0016 -0.0015 -0.0008 1.2966 3.6340 20.6562 32.3004 38.7582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4081 32.0792 38.7408 43.1262 52.3058 61.3744 72.1350 85.7216 116.1545 130.6481 141.6563 157.7999 179.5001 205.1743 211.9230 217.3587 233.2148 247.6278 266.6451 296.5839 313.0381 325.7435 331.6849 333.8234 360.2740 373.4423 407.9844 414.3449 418.6224 437.3174 451.6645 460.0663 500.7609 512.4186 524.6409 530.9005 552.0953 584.6189 607.7755 617.6782 631.8633 663.1436 685.2236 688.0637 689.5355 702.9866 729.4840 756.5513 791.3637 798.9427 809.3600 819.4060 830.8663 836.9709 841.3935 845.7069 848.8476 884.7216 893.5721 900.2087 918.3446 932.4360 937.3592 942.0174 957.2468 977.4704 986.7826 991.3387 997.6655 1005.2223 1039.1203 1048.3676 1052.0445 1061.0422 1071.5876 1073.5683 1104.2950 1109.3738 1115.6576 1139.9081 1153.4788 1175.2638 1181.0762 1194.8924 1213.4526 1220.7840 1245.1842 1250.3537 1258.6395 1266.8165 1269.2810 1290.0818 1298.9682 1301.6820 1305.5638 1325.9077 1332.8014 1339.8522 1341.4024 1350.5099 1352.6107 1371.5618 1382.4202 1399.1500 1400.3807 1405.8632 1426.7183 1440.7985 1453.2210 1456.7536 1459.8586 1464.6900 1469.5343 1469.7485 1477.7158 1485.7217 1506.8719 1526.9683 1559.8245 1597.4595 1601.0020 1613.5974 1630.2319 2962.4055 2966.8260 2969.0281 2972.6774 2974.2000 2979.6709 2983.7781 3027.2880 3031.9890 3045.6620 3050.5538 3051.9587 3084.4555 3114.6997 3122.1681 3128.4989 3132.1391 3161.0941 3161.2522 3170.4580 3189.1135 3409.1967 3542.6429 3571.8964 7.0473 4.6053 3.6311 3.4905 4.4676 6.5361 3.3796 1.1481 3.9763 4.8480 5.6460 5.2523 4.7057 6.6269 4.1983 4.3564 1.9800 3.8313 3.1483 4.6941 1.6223 3.5448 2.2099 4.3232 2.9124 4.0493 6.4844 3.0900 3.5735 3.1993 3.4766 4.8671 2.5206 4.3402 1.7829 4.7964 3.2049 1.3684 4.0956 6.4659 6.0717 5.4481 4.8988 5.2781 3.6079 3.4131 2.0237 5.1934 2.9724 2.1526 1.4333 2.6713 2.4990 1.4973 2.9241 1.4016 4.0236 1.7008 1.5821 1.5392 2.5347 1.3560 2.1718 2.4810 2.3159 1.3356 1.3051 4.5267 3.9377 1.5852 2.4098 1.5614 2.1642 2.8085 2.5033 1.5731 1.6894 1.3763 2.0226 1.4194 1.9055 1.7037 1.1143 1.5506 1.4940 1.8900 1.6099 1.2527 1.5690 3.1161 1.4999 1.8521 2.0948 1.8915 1.3165 1.3029 1.4640 1.3150 1.5007 2.0137 1.4233 1.4464 4.1254 4.8430 1.3187 4.4971 3.6985 1.1414 1.9639 1.0870 1.1189 1.0832 1.0911 1.0535 2.3521 1.5693 4.1873 3.0198 4.8133 4.0887 5.0077 6.6213 6.4135 1.0625 1.0623 1.0648 1.0813 1.0375 1.0821 1.0623 1.0962 1.1000 1.1023 1.0975 1.1033 1.0986 1.0900 1.0890 1.0909 1.0912 1.0925 1.0942 1.0949 1.0954 1.0735 1.0756 1.0663 0.0017 0.0028 0.0032 0.0038 0.0072 0.0145 0.0104 0.0050 0.0316 0.0488 0.0668 0.0771 0.0893 0.1644 0.1111 0.1213 0.0634 0.1384 0.1319 0.2433 0.0937 0.2216 0.1432 0.2839 0.2227 0.3327 0.6359 0.3126 0.3690 0.3605 0.4179 0.6070 0.3724 0.6715 0.2891 0.7965 0.5756 0.2756 0.8914 1.4535 1.4282 1.4116 1.3552 1.4723 1.0107 0.9938 0.6345 1.7514 1.0968 0.8096 0.5532 1.0567 1.0164 0.6180 1.2197 0.5906 1.7082 0.7844 0.7443 0.7349 1.2595 0.6946 1.1243 1.2972 1.2503 0.7518 0.7487 2.6210 2.3092 0.9437 1.5331 1.0111 1.4113 1.8629 1.6937 1.0682 1.2138 0.9979 1.4833 1.0867 1.4937 1.3865 0.9158 1.3044 1.2961 1.6596 1.4707 1.1539 1.4645 2.9464 1.4237 1.8161 2.0825 1.8883 1.3221 1.3495 1.5323 1.3909 1.5910 2.1640 1.5342 1.6031 4.6451 5.5859 1.5236 5.2369 4.4356 1.3961 2.4436 1.3592 1.4049 1.3691 1.3882 1.3408 3.0261 2.0410 5.6019 4.1485 6.9000 6.1474 7.5626 10.1575 10.0425 5.4938 5.5092 5.5302 5.6300 5.4074 5.6605 5.5725 5.9188 5.9580 6.0242 6.0172 6.0547 6.1581 6.2302 6.2543 6.2907 6.3073 6.4321 6.4425 6.4846 6.5640 7.3511 7.9531 8.0153 0.0853 0.2147 0.4982 0.1409 0.0493 0.0689 1.4053 0.0729 0.9195 0.3161 1.5951 3.0545 3.5828 0.2947 6.2514 1.8039 3.8925 1.6035 3.2489 2.3751 92.2177 11.2370 32.5597 28.2996 2.2553 2.9275 18.2743 0.2073 0.7579 1.1445 4.9254 1.3339 46.7914 0.3047 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