Gaussian 09 GINC-KIMIK2034 CBGUSER 000216122 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.26229999999975 0 1 AuxInfo=1/0/N:27,25,26,21,23,22,24,20,18,10,12,11,13,19,17,15,6,16,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s14;s3s15;s14;s3;s18s19;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12423.inp" -scrdir="/scratch/" chk=000216122.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 000216122 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 16 16 14 12 12 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 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 9 15 9 16 17 19 5 6 7 8 6 9 28 29 30 10 12 11 13 21 31 22 32 23 33 24 34 16 18 27 35 17 36 37 38 39 40 41 20 42 43 20 44 45 46 47 25 48 26 49 25 50 26 51 52 53 54 55 56 1.3787 1.461 1.2077 1.4996 1.4971 1.5013 1.5408 1.5214 1.4973 1.4991 1.5171 1.4901 1.1022 1.0927 1.0889 1.4027 1.4019 1.4022 1.4023 1.3968 1.0919 1.3976 1.0884 1.3979 1.0884 1.3973 1.0897 1.5475 1.5408 1.5312 1.1189 1.5345 1.1051 1.1021 1.1108 1.1101 1.1109 1.1136 1.5328 1.1057 1.105 1.5372 1.1115 1.1116 1.1051 1.1085 1.399 1.0885 1.3986 1.0888 1.3985 1.0888 1.3988 1.0889 1.0882 1.0883 1.0953 1.0958 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 16 16 17 5 5 6 6 7 4 4 6 6 9 4 4 5 5 29 4 4 10 4 4 11 1 1 2 7 7 21 8 8 22 7 7 23 8 8 24 16 16 16 18 18 27 1 1 1 17 17 36 3 3 3 14 14 38 3 3 3 15 15 40 14 14 14 20 20 42 3 3 3 20 20 44 18 18 18 19 19 46 10 10 25 11 11 26 12 12 25 13 13 26 21 21 23 22 22 24 14 14 14 54 54 55 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 17 19 19 7 8 7 8 8 9 28 9 28 28 29 30 29 30 30 10 12 12 11 13 13 2 5 5 21 31 31 22 32 32 23 33 33 24 34 34 18 27 35 27 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 20 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 54 55 56 55 56 56 118.0997 111.0379 111.0284 110.7027 119.9977 117.4617 120.0072 119.0903 111.7925 120.7076 117.4589 118.9111 119.1947 111.883 119.4435 119.9804 118.6191 119.0753 110.8384 119.8793 120.0841 120.0157 119.8308 120.1281 120.033 122.0159 108.4388 129.525 119.8788 119.6868 120.4337 119.8341 120.0067 120.1585 119.8159 120.0746 120.1094 119.8311 119.9783 120.1903 110.1481 110.0908 108.0529 111.1265 108.4184 108.926 109.486 101.5042 108.8467 112.8194 112.7857 110.7465 109.2637 107.9362 112.9028 109.3238 110.1286 107.1945 106.4918 111.1899 114.0681 109.2838 109.9222 105.859 109.8565 110.3135 110.1328 110.2489 110.1845 106.0447 109.5707 112.7188 107.921 109.9997 109.7311 106.8165 111.139 110.4491 109.7224 109.6085 109.4107 106.3931 120.1529 119.9015 119.9451 120.1825 119.8439 119.9735 120.1978 119.8232 119.9789 120.1895 119.8306 119.9798 119.9387 120.0429 120.0183 119.9291 120.0393 120.0315 112.0315 111.1188 111.4838 107.2506 107.5213 107.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 15 15 9 9 9 17 17 17 19 19 19 16 16 16 19 19 19 16 16 16 17 17 17 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 28 28 4 4 6 6 28 28 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 18 18 18 27 27 27 35 35 35 16 16 16 27 27 27 35 35 35 16 16 16 18 18 18 35 35 35 1 1 1 36 36 36 37 37 37 14 14 14 42 42 42 43 43 43 3 3 3 44 44 44 45 45 45 10 10 48 48 11 11 49 49 12 12 50 50 13 13 51 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 2 5 17 36 37 14 38 39 14 38 39 15 40 41 15 40 41 20 44 45 20 44 45 9 28 9 28 29 30 29 30 10 12 10 12 10 12 11 13 11 13 11 13 29 30 29 30 1 2 1 2 1 2 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 3 38 39 3 38 39 3 38 39 20 42 43 20 42 43 20 42 43 54 55 56 54 55 56 54 55 56 3 40 41 3 40 41 3 40 41 19 46 47 19 46 47 19 46 47 18 46 47 18 46 47 18 46 47 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 53 -1.308 177.2009 73.6993 -166.8391 -50.0025 175.1645 56.3769 -61.9212 -61.2175 179.9949 61.6968 -144.8294 -25.8716 93.742 91.3665 -149.6757 -30.062 60.4 -62.4448 179.8424 -175.7904 61.3647 -56.3481 -1.5366 141.3246 -143.0852 -0.224 0.8227 -142.0442 145.1057 2.2388 -59.3499 122.3144 -129.1351 52.5292 84.1911 -94.1446 -126.4337 54.6003 -57.9965 123.0375 89.0169 -89.9491 -0.9365 139.1552 -143.7175 -3.6258 93.3343 -88.3049 163.2795 -18.3597 -51.4028 126.958 -178.3335 1.9841 0.0033 -179.6791 178.4519 -1.4894 0.1186 -179.8228 -179.2294 0.4805 -0.2624 179.4475 179.2452 -0.5398 0.2814 -179.5037 -0.0738 179.6678 179.6062 -0.6522 0.0582 179.9635 -179.6512 0.254 -0.1706 179.8718 179.7708 -0.1869 -0.0962 -179.9992 179.6883 -0.2146 58.6538 176.5745 -65.8986 -178.4584 -60.5376 56.9893 -59.612 58.3087 175.8356 -56.0117 65.7283 -177.5536 -178.2902 -56.5502 60.168 62.0291 -176.2309 -59.5128 -61.2741 178.7757 59.2764 61.0376 -58.9125 -178.4119 -179.5844 60.4654 -59.034 170.9589 50.7629 -65.0065 58.7241 -61.4719 -177.2413 -67.6882 172.1158 56.3464 55.6 177.482 -65.5399 -66.1785 55.7035 172.6816 177.1109 -61.0071 55.971 -57.354 -179.7241 63.9685 67.0888 -55.2812 -171.5886 -175.6776 61.9524 -54.355 0.0222 179.9698 -179.7193 0.2283 0.1267 -179.9986 -179.7784 0.0963 0.1005 -179.8472 -179.9419 0.1104 -0.1076 -179.9823 179.7952 -0.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 336 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 19862 LenP2D= 60087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.29D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00227 0.00332 0.00362 0.00470 0.00517 0.00552 0.00727 0.00789 0.00904 0.01412 0.01547 0.01569 0.01907 0.02026 0.02047 0.02066 0.02087 0.02089 0.02094 0.02102 0.02105 0.02106 0.02107 0.02110 0.02111 0.02113 0.02114 0.02115 0.02117 0.02123 0.02127 0.02349 0.02789 0.02844 0.03162 0.03687 0.03852 0.04127 0.04159 0.04409 0.04527 0.04857 0.04881 0.05018 0.05054 0.05149 0.05443 0.05472 0.05498 0.05532 0.05773 0.05886 0.06134 0.07089 0.07933 0.08082 0.08832 0.08953 0.09033 0.09059 0.09321 0.09632 0.10329 0.10895 0.11763 0.12195 0.12605 0.13943 0.14225 0.15218 0.15957 0.15964 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16010 0.16013 0.16033 0.16565 0.16825 0.18221 0.18500 0.19565 0.20236 0.21990 0.22000 0.22002 0.22007 0.22366 0.23255 0.23466 0.23686 0.24003 0.24284 0.24674 0.24984 0.25236 0.25898 0.26813 0.26948 0.27594 0.28306 0.28479 0.29176 0.29444 0.29516 0.31030 0.31720 0.31841 0.32190 0.32310 0.32395 0.32494 0.32510 0.32550 0.32721 0.32787 0.32990 0.33015 0.33067 0.33140 0.33175 0.33220 0.33458 0.33627 0.33677 0.34162 0.34209 0.34361 0.34530 0.34617 0.34846 0.34941 0.34953 0.34956 0.34969 0.34993 0.34996 0.35013 0.35019 0.35359 0.38588 0.41662 0.41673 0.41694 0.41713 0.45347 0.45414 0.45562 0.45756 0.45802 0.45878 0.46068 0.48839 0.49316 0.90524 RFO step: Lambda=-9.19438667D-08. 1 2 3 0.00231434 0.00000243 0.00000000 0.00000124 0.00000019 0.00000019 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 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.65221 2.82163 2.37110 2.80238 2.79742 2.80865 2.96449 2.88316 2.86869 2.87236 2.90325 2.81099 2.06449 2.06800 2.06665 2.68146 2.67448 2.68090 2.67779 2.66614 2.07257 2.66743 2.07227 2.67042 2.07088 2.67122 2.07231 2.92361 2.92781 2.91526 2.09686 2.91349 2.07882 2.08455 2.09165 2.12415 2.08886 2.10873 2.92077 2.09996 2.09263 2.91161 2.12070 2.08752 2.09216 2.09224 2.67405 2.07121 2.67432 2.07103 2.67028 2.07093 2.67072 2.07101 2.07086 2.07069 2.09279 2.08985 2.09091 2.02183 1.98971 1.94557 1.96415 2.08506 2.02032 2.09179 2.05975 1.98642 2.08870 2.01930 2.06776 2.06555 2.00091 2.05760 2.06426 2.00834 2.04188 2.02324 2.08757 2.12146 2.07337 2.08289 2.12573 2.07375 2.15239 1.92136 2.20943 2.10634 2.08551 2.09133 2.10606 2.08229 2.09483 2.10622 2.08615 2.09078 2.10539 2.08727 2.09052 1.91452 1.93528 1.86809 1.95135 1.88529 1.90673 1.92242 1.83041 1.90049 1.94424 1.93599 1.92714 1.94504 1.89233 1.94644 1.91307 1.89257 1.87292 1.91379 1.90551 1.96207 1.90298 1.90430 1.87409 1.93962 1.89829 1.91951 1.90907 1.93048 1.86506 1.93234 1.92828 1.90277 1.90649 1.92871 1.86416 1.92951 1.92924 1.91570 1.90915 1.90015 1.87917 2.09679 2.09208 2.09431 2.09711 2.09188 2.09420 2.09742 2.09126 2.09450 2.09761 2.09103 2.09455 2.08621 2.09873 2.09825 2.08644 2.09807 2.09867 1.93555 1.93648 1.94728 1.87849 1.88220 1.88113 0.04948 -3.08768 1.52189 -2.66746 -0.60468 2.99213 0.88511 -1.17327 -1.04383 3.13234 1.07396 -2.55534 -0.47152 1.60627 1.49006 -2.70930 -0.63151 1.03903 -1.07537 -3.11885 -2.98342 1.18537 -0.85812 -0.03585 2.47360 -2.51334 -0.00389 0.06397 -2.51584 2.61863 0.03882 -1.34525 1.83955 -2.56106 0.62374 1.14435 -1.95404 -2.41522 0.77019 -1.23565 1.94976 1.35319 -1.74459 0.00438 2.46966 -2.54839 -0.08311 2.16284 -0.97415 -2.92671 0.21949 -0.35290 2.79330 -3.10641 0.03006 -0.00683 3.12964 3.10167 -0.04823 0.00294 3.13623 -3.10387 0.03459 -0.00478 3.13368 3.10234 -0.04371 0.00435 3.14147 0.00671 -3.13846 -3.12974 0.00827 0.00342 -3.13915 -3.13501 0.00561 0.00107 3.13853 -3.13220 0.00527 -0.00256 3.13930 -3.13968 0.00218 0.97759 3.07240 -1.17127 3.14133 -1.04703 0.99248 -1.06366 1.03116 3.07067 -0.92863 1.17395 -3.07230 -3.08296 -0.98038 1.05656 1.10179 -3.07882 -1.04188 -1.07108 3.12537 1.02751 1.07148 -1.01526 -3.11312 -3.12586 1.07059 -1.02727 -3.01729 1.18051 -0.86139 1.24236 -0.84302 -2.88492 -0.91192 -2.99730 1.24398 0.93938 3.05588 -1.15702 -1.15681 0.95969 3.02997 3.07671 -1.08998 0.98031 -0.98235 -3.11071 1.12334 1.14488 -0.98348 -3.03262 -3.09235 1.06248 -0.98665 -0.00259 3.13988 -3.14060 0.00187 -0.00155 -3.14153 3.14102 0.00104 -0.00126 3.13945 -3.13872 0.00199 0.00112 3.14110 -3.14074 -0.00076 -0.00004 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00008 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00007 0.00001 0.00002 0.00002 0.00003 0.00005 0.00001 0.00000 0.00045 0.00005 0.00033 -0.00038 -0.00017 0.00002 -0.00008 0.00041 -0.00004 -0.00027 0.00003 0.00014 0.00014 0.00017 0.00000 0.00016 0.00003 -0.00034 0.00005 0.00000 -0.00005 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00005 0.00002 -0.00009 0.00007 -0.00005 0.00000 -0.00009 0.00001 0.00013 0.00000 0.00029 -0.00001 -0.00005 0.00009 -0.00023 -0.00008 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00006 0.00009 0.00019 0.00013 -0.00003 -0.00029 -0.00010 0.00005 -0.00008 0.00007 -0.00011 0.00000 0.00007 0.00002 -0.00001 -0.00007 0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00002 0.00000 -0.00022 -0.00044 -0.00096 -0.00071 -0.00083 -0.00092 -0.00087 -0.00096 -0.00004 0.00001 -0.00007 0.00070 0.00084 0.00093 -0.00005 0.00008 0.00017 -0.00001 -0.00010 -0.00004 0.00093 0.00084 0.00090 -0.00014 -0.00038 -0.00008 -0.00031 -0.00080 -0.00038 -0.00003 0.00039 -0.00071 -0.00072 -0.00037 -0.00039 -0.00096 -0.00098 0.00146 0.00137 0.00119 0.00110 0.00180 0.00171 0.00036 0.00003 -0.00023 -0.00056 -0.00082 -0.00105 -0.00103 -0.00126 -0.00045 -0.00069 -0.00009 0.00000 -0.00008 0.00002 0.00007 0.00010 0.00006 0.00008 -0.00013 -0.00015 -0.00005 -0.00006 0.00014 0.00009 0.00006 0.00000 0.00004 0.00005 -0.00005 -0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00004 -0.00003 -0.00006 0.00000 -0.00004 0.00005 0.00001 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00005 -0.00008 -0.00004 -0.00002 -0.00018 -0.00011 0.00001 -0.00015 -0.00008 -0.00009 -0.00024 -0.00017 0.00116 0.00120 0.00122 0.00110 0.00113 0.00116 0.00127 0.00130 0.00133 -0.00076 -0.00103 -0.00074 -0.00098 -0.00125 -0.00095 -0.00077 -0.00105 -0.00075 -0.00003 0.00000 0.00004 0.00011 0.00014 0.00018 0.00009 0.00013 0.00016 0.00010 0.00009 0.00008 0.00014 0.00013 0.00013 0.00017 0.00016 0.00016 0.00001 0.00001 0.00000 0.00000 0.00007 0.00012 0.00003 0.00009 -0.00002 -0.00003 0.00001 0.00000 -0.00006 -0.00011 -0.00002 -0.00007 2.65202 2.82161 2.37108 2.80227 2.79713 2.80859 2.96520 2.88305 2.86871 2.87221 2.90318 2.81106 2.06447 2.06803 2.06671 2.68149 2.67451 2.68094 2.67783 2.66616 2.07258 2.66749 2.07229 2.67045 2.07090 2.67120 2.07232 2.92370 2.92778 2.91526 2.09682 2.91353 2.07883 2.08461 2.09162 2.12415 2.08886 2.10875 2.92076 2.09995 2.09263 2.91161 2.12070 2.08754 2.09218 2.09224 2.67409 2.07122 2.67431 2.07104 2.67030 2.07094 2.67079 2.07102 2.07088 2.07071 2.09282 2.08989 2.09092 2.02182 1.99016 1.94562 1.96447 2.08468 2.02015 2.09181 2.05967 1.98683 2.08865 2.01904 2.06779 2.06569 2.00104 2.05776 2.06427 2.00851 2.04191 2.02290 2.08762 2.12146 2.07332 2.08286 2.12579 2.07373 2.15239 1.92136 2.20943 2.10637 2.08553 2.09127 2.10608 2.08229 2.09481 2.10627 2.08616 2.09073 2.10540 2.08718 2.09059 1.91446 1.93528 1.86800 1.95136 1.88542 1.90673 1.92272 1.83039 1.90045 1.94433 1.93576 1.92706 1.94501 1.89234 1.94646 1.91304 1.89255 1.87298 1.91388 1.90570 1.96220 1.90295 1.90401 1.87399 1.93967 1.89821 1.91958 1.90896 1.93048 1.86513 1.93236 1.92827 1.90269 1.90655 1.92872 1.86415 1.92949 1.92924 1.91573 1.90919 1.90009 1.87918 2.09679 2.09207 2.09431 2.09708 2.09188 2.09422 2.09741 2.09125 2.09452 2.09761 2.09104 2.09453 2.08619 2.09871 2.09828 2.08645 2.09810 2.09863 1.93557 1.93643 1.94730 1.87848 1.88222 1.88113 0.04926 -3.08812 1.52093 -2.66817 -0.60551 2.99120 0.88424 -1.17423 -1.04387 3.13235 1.07388 -2.55464 -0.47067 1.60720 1.49000 -2.70921 -0.63134 1.03902 -1.07546 -3.11889 -2.98249 1.18621 -0.85721 -0.03599 2.47323 -2.51343 -0.00421 0.06317 -2.51621 2.61860 0.03922 -1.34595 1.83883 -2.56143 0.62335 1.14338 -1.95502 -2.41376 0.77156 -1.23446 1.95086 1.35499 -1.74288 0.00473 2.46969 -2.54863 -0.08367 2.16202 -0.97520 -2.92774 0.21823 -0.35336 2.79261 -3.10650 0.03006 -0.00690 3.12966 3.10174 -0.04813 0.00300 3.13631 -3.10400 0.03444 -0.00483 3.13361 3.10249 -0.04363 0.00440 3.14148 0.00675 -3.13841 -3.12979 0.00823 0.00341 -3.13913 -3.13501 0.00564 0.00106 3.13849 -3.13223 0.00521 -0.00257 3.13926 -3.13963 0.00219 0.97761 3.07241 -1.17123 3.14134 -1.04706 0.99249 -1.06371 1.03109 3.07063 -0.92865 1.17376 -3.07240 -3.08296 -0.98054 1.05648 1.10170 -3.07906 -1.04205 -1.06992 3.12657 1.02873 1.07257 -1.01412 -3.11197 -3.12459 1.07189 -1.02595 -3.01805 1.17948 -0.86212 1.24138 -0.84427 -2.88587 -0.91269 -2.99835 1.24323 0.93935 3.05589 -1.15698 -1.15670 0.95983 3.03015 3.07680 -1.08985 0.98047 -0.98225 -3.11062 1.12342 1.14502 -0.98335 -3.03249 -3.09217 1.06264 -0.98650 -0.00259 3.13989 -3.14060 0.00187 -0.00148 -3.14141 3.14106 0.00112 -0.00129 3.13942 -3.13871 0.00199 0.00106 3.14100 -3.14076 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.009318 0.002314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.155955e-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 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 9 15 9 16 17 19 5 6 7 8 6 9 28 29 30 10 12 11 13 21 31 22 32 23 33 24 34 16 18 27 35 17 36 37 38 39 40 41 20 42 43 20 44 45 46 47 25 48 26 49 25 50 26 51 52 53 54 55 56 1.4035 1.4931 1.2547 1.483 1.4803 1.4863 1.5687 1.5257 1.518 1.52 1.5363 1.4875 1.0925 1.0943 1.0936 1.419 1.4153 1.4187 1.417 1.4109 1.0968 1.4115 1.0966 1.4131 1.0959 1.4135 1.0966 1.5471 1.5493 1.5427 1.1096 1.5418 1.1001 1.1031 1.1069 1.1241 1.1054 1.1159 1.5456 1.1112 1.1074 1.5408 1.1222 1.1047 1.1071 1.1072 1.415 1.096 1.4152 1.0959 1.4131 1.0959 1.4133 1.0959 1.0959 1.0958 1.1075 1.1059 1.1065 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 9 16 16 17 5 5 6 6 7 4 4 6 6 9 4 4 5 5 29 4 4 10 4 4 11 1 1 2 7 7 21 8 8 22 7 7 23 8 8 24 16 16 16 18 18 27 1 1 1 17 17 36 3 3 3 14 14 38 3 3 3 15 15 40 14 14 14 20 20 42 3 3 3 20 20 44 18 18 18 19 19 46 10 10 25 11 11 26 12 12 25 13 13 26 21 21 23 22 22 24 14 14 14 54 54 55 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 15 17 19 19 7 8 7 8 8 9 28 9 28 28 29 30 29 30 30 10 12 12 11 13 13 2 5 5 21 31 31 22 32 32 23 33 33 24 34 34 18 27 35 27 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 20 42 43 42 43 43 20 44 45 44 45 45 19 46 47 46 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 54 55 56 55 56 56 115.842 114.0021 111.4729 112.5373 119.465 115.7556 119.8506 118.0151 113.8136 119.6735 115.6975 118.4741 118.3471 114.6435 117.8916 118.2736 115.0696 116.9912 115.9232 119.6087 121.5506 118.7955 119.341 121.7952 118.8174 123.3226 110.0858 126.591 120.6844 119.4908 119.8241 120.6684 119.3064 120.025 120.6777 119.5275 119.7931 120.6298 119.5918 119.7779 109.6936 110.8834 107.0337 111.8043 108.019 109.2475 110.1468 104.8745 108.8903 111.3968 110.9239 110.4168 111.4423 108.4225 111.5228 109.6111 108.4364 107.3105 109.6521 109.1776 112.4184 109.0325 109.1085 107.3774 111.132 108.7642 109.9796 109.3819 110.6086 106.8601 110.7149 110.4823 109.0205 109.2338 110.5069 106.8084 110.553 110.5371 109.7613 109.3863 108.8706 107.6686 120.137 119.8675 119.9953 120.1553 119.8559 119.9887 120.1732 119.8205 120.0059 120.1842 119.807 120.0087 119.531 120.2482 120.2207 119.5443 120.2108 120.2448 110.8987 110.9522 111.5707 107.6296 107.8421 107.7808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 15 15 9 9 9 17 17 17 19 19 19 16 16 16 19 19 19 16 16 16 17 17 17 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 28 28 4 4 6 6 28 28 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 18 18 18 27 27 27 35 35 35 16 16 16 27 27 27 35 35 35 16 16 16 18 18 18 35 35 35 1 1 1 36 36 36 37 37 37 14 14 14 42 42 42 43 43 43 3 3 3 44 44 44 45 45 45 10 10 48 48 11 11 49 49 12 12 50 50 13 13 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 2 5 17 36 37 14 38 39 14 38 39 15 40 41 15 40 41 20 44 45 20 44 45 9 28 9 28 29 30 29 30 10 12 10 12 10 12 11 13 11 13 11 13 29 30 29 30 1 2 1 2 1 2 21 31 21 31 23 33 23 33 22 32 22 32 24 34 24 34 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 3 38 39 3 38 39 3 38 39 20 42 43 20 42 43 20 42 43 54 55 56 54 55 56 54 55 56 3 40 41 3 40 41 3 40 41 19 46 47 19 46 47 19 46 47 18 46 47 18 46 47 18 46 47 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 2.8352 -176.9112 87.1979 -152.834 -34.6454 171.4363 50.7131 -67.2232 -59.8072 179.4696 61.5333 -146.4104 -27.0159 92.0325 85.3741 -155.2313 -36.1829 59.5319 -61.6139 -178.697 -170.9376 67.9166 -49.1665 -2.0539 141.727 -144.004 -0.2231 3.6653 -144.1469 150.0366 2.2245 -77.077 105.3983 -146.7379 35.7375 65.5662 -111.9584 -138.3817 44.1287 -70.7977 111.7127 77.532 -99.9576 0.2507 141.5012 -146.0122 -4.7617 123.9213 -55.8147 -167.6883 12.5757 -20.2199 160.0441 -177.984 1.7222 -0.3911 179.3151 177.7126 -2.7633 0.1684 179.6925 -177.8384 1.9816 -0.2737 179.5464 177.7513 -2.5045 0.249 179.9932 0.3844 -179.8207 -179.3208 0.4741 0.1961 -179.8599 -179.6226 0.3213 0.0612 179.8245 -179.4616 0.3017 -0.1469 179.8686 -179.8907 0.1249 56.0116 176.0358 -67.109 179.9852 -59.9906 56.8646 -60.943 59.0812 175.9365 -53.2065 67.2622 -176.0295 -176.6407 -56.1719 60.5363 63.1278 -176.4034 -59.6952 -61.3682 179.0706 58.8719 61.3911 -58.17 -178.3688 -179.0986 61.3403 -58.8585 -172.8781 67.6383 -49.3539 71.1821 -48.3016 -165.2938 -52.2492 -171.7328 71.275 53.8225 175.0891 -66.2923 -66.2806 54.986 173.6047 176.2824 -62.451 56.1676 -56.2846 -178.2306 64.3627 65.5966 -56.3493 -173.7561 -177.1784 60.8756 -56.5311 -0.1487 179.902 -179.9433 0.1073 -0.0888 -179.9965 179.9673 0.0595 -0.0724 179.877 -179.8353 0.1141 0.0643 179.9721 -179.9513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.08939 -0.12294 0.08847 -0.24062 0.50828 -0.44796 0.22856 -0.01076 0.06680 -0.02540 -0.20191 0.01183 -0.15974 -0.02180 0.05717 0.00252 0.00289 0.03228 -0.00684 0.00521 0.00172 -0.00022 0.00532 0.01380 -0.00446 -0.00249 -0.00019 -0.00052 0.00310 -0.00572 -0.00010 -0.00287 0.00791 0.00227 -0.00396 0.00012 -0.00161 0.00112 -0.00012 0.00008 -0.00025 -0.00028 0.00015 0.00017 0.00311 -0.00019 0.00047 0.00001 -0.00003 0.00004 0.00005 0.00011 0.00002 0.00006 0.00003 0.00007 0.00002 -0.00054 0.00014 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00007 -0.00039 0.00107 0.00073 0.00341 0.00005 0.00006 -0.00214 -0.00041 0.00002 0.00019 -0.00099 0.00066 -0.00677 0.00355 -0.00391 0.00011 -0.00177 0.00679 0.01567 0.00064 0.00199 0.00255 0.00770 -0.00557 0.00526 -0.01833 0.00028 -0.00918 -0.00865 -0.00528 -0.00358 0.00115 -0.00238 -0.00249 -0.00285 0.00040 0.01690 -0.00374 0.00347 0.02565 -0.03133 -0.00898 -0.04575 0.01630 0.01127 -0.06959 -0.03853 -0.01076 0.02364 -0.00086 0.00634 -0.01796 0.03026 0.06616 -0.10345 0.02853 0.00735 -0.01414 -0.03855 -0.05382 0.02876 0.00240 -0.03229 0.00965 -0.00497 -0.00787 0.03583 0.11602 -0.00933 0.00022 -0.00035 -0.00021 -0.00014 0.00028 0.00087 0.00102 -0.00111 0.00075 0.00340 -0.00015 -0.04539 -0.00193 -0.01502 -0.16498 -0.56002 0.02545 0.26800 -0.03391 0.04462 0.07006 -0.00952 -0.17937 0.08982 -0.11393 0.33227 0.03517 -0.09003 0.16401 -0.00784 0.03271 0.00330 -0.32776 0.00441 -0.26094 -0.01910 0.68460 0.21110 -0.48055 0.74671 0.07752 0.08880 0.61253 -0.26653 -0.54407 0.03284 0.02241 -0.50020 -0.40449 -0.17857 -0.36687 1.21790 0.05407 0.09011 0.63035 0.15439 0.19048 0.00991 -0.34620 -0.21813 0.42864 0.05974 0.12492 -0.13318 0.10354 0.05280 0.28500 0.24354 0.18533 -0.11614 0.12898 0.03685 0.05136 0.00509 0.10501 -0.00479 -0.18837 0.39895 -0.40775 0.09433 0.45279 -0.40242 0.70973 -0.24204 -0.63614 -0.06755 -0.17677 -0.06514 0.32821 0.28412 0.34274 0.16610 -0.31934 -0.23622 -0.05108 -0.04425 0.10755 -0.05678 0.08908 0.08677 -0.17957 0.12479 0.12711 0.01602 0.14634 -0.21346 0.35136 -0.30501 -0.37984 0.09202 0.08417 0.16078 -0.25260 -0.26507 -0.16965 0.11353 0.18273 0.57453 -0.46012 0.50562 0.11022 -0.56656 -0.26406 -0.11503 0.12735 -0.55069 0.14922 -0.45247 -0.00565 -0.12421 -0.08442 0.18625 -0.05070 0.07489 -0.08863 0.05471 -0.01127 -0.10832 -0.02194 0.09319 -0.03734 0.12589 -0.04173 0.21735 0.30106 0.10914 -0.22536 -0.05110 -0.36138 -0.46999 -0.08494 -0.11331 0.40861 0.06247 -0.42543 0.25613 0.06236 -0.15807 -0.57823 0.19833 0.38109 0.29135 0.54438 0.42111 -0.37400 -0.21823 -0.50149 -0.51415 0.10700 -0.26269 0.42430 -0.51142 0.82193 0.03091 -0.12746 -0.62867 -0.90879 0.95343 0.56033 0.50489 -0.01320 -0.55022 -0.27529 -0.63957 0.87682 0.32050 0.44449 0.04881 0.11883 -0.38130 0.31914 -0.15923 0.30425 -0.90545 0.27030 -0.14583 0.04354 0.04734 -0.01093 0.01797 -0.06523 -0.05407 0.03844 0.09335 0.03456 0.02596 -0.03961 0.04081 -0.00290 -0.00610 0.00038 -0.01910 -0.05210 0.02456 0.01442 0.00218 0.00296 -0.01304 0.02520 -0.00214 0.05104 -0.10192 -0.03021 0.06378 -0.00232 -0.03021 -0.04188 -0.02727 -0.00758 -0.00802 -0.00299 0.00184 0.00181 0.00053 0.00205 -0.00141 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.0897 0.3640 1.2715 1.3256 -144.4416 -155.3949 -162.8590 -0.6139 -3.5478 -3.9772 9.7902 -1.1631 -8.6272 -0.6139 -3.5478 -3.9772 155.3239 -34.5362 -1.4027 69.0208 -31.8785 -5.4314 22.2995 -21.6391 20.6186 5.0884 -13755.0974 -1871.8149 -2302.5470 -751.0500 248.4946 -798.0629 130.5237 132.9149 60.5238 -2634.1646 -2883.7724 -713.6936 126.7726 102.1357 -326.6632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,25,26,21,23,22,24,20,18,10,12,11,13,19,17,15,6,16,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s14;s3s15;s14;s3;s18s19;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3380674 0.0837250 0.0802795 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= 312 312 312 312 312 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 122919 LenC2= 19672 LenP2D= 59308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 9.19D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 311 311 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1135.09231647463 -1135.17572138093 -0.083404906296 -1135.42862086343 -0.252899482505 -1134.26909700300 1.159523860426 -1135.45556730558 -1.186470302571 -1135.57934428302 -0.123776977445 -1135.58098239606 -0.001638113043 -1135.58155006705 -0.000567670983 -1135.58161026432 -0.000060197278 -1135.58159898642 0.000011277901 -1135.58160718341 -0.000008196983 -1135.58160229193 0.000004891477 -1135.58160915582 -0.000006863890 -1135.58160933813 -0.000000182312 -1135.58160934411 -0.000000005980 -1135.58160934458 -0.000000000469 -1135.58160934463 -0.000000000054 -1135.58160934473 -0.000000000097 -1135.58160934 18 1.130744545960e+03 -7.471912717769e+03 2.790752499092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. 3.53090671e-02 1.43225254e-01 5.00247513e-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 52 53 54 55 56 8 8 7 6 6 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 1 1 1 1 1 0.012323502 0.019748554 0.001617045 -0.021823806 -0.063205276 -0.021728242 0.008320193 -0.015601431 0.010947459 0.001825378 0.000021460 -0.002500416 -0.000961286 0.002839042 -0.008609195 0.007653239 -0.009525527 -0.005092379 -0.000798700 -0.001091137 -0.008864363 -0.004432634 -0.003300095 -0.007123161 0.024199061 0.046648546 0.014165912 -0.002090896 0.006742434 -0.000245162 0.001952311 -0.003525663 0.000322212 0.003049704 -0.002602245 -0.000422372 -0.004323477 0.002464634 0.000346750 0.000485474 0.000788982 0.005409129 -0.000136811 0.005516528 0.003577860 -0.005592655 0.013114052 -0.010694617 -0.007402993 0.005621033 -0.003072402 -0.002104159 0.003169376 -0.001909178 -0.000699911 0.012087604 -0.006122506 -0.002429413 -0.002541208 -0.007813315 -0.006210601 0.004620504 0.004380339 0.009621713 -0.003844195 0.001641466 0.004936018 -0.008772337 0.003064115 -0.003445489 0.009728511 0.001788551 -0.004594564 -0.003883499 0.008717229 0.007230292 0.007319632 0.003031782 -0.001953927 0.003440411 0.000919960 0.002428150 -0.003649180 0.004487797 -0.006461682 -0.000284190 0.002440273 0.003743962 0.005992946 -0.000973976 -0.000166525 0.001696620 -0.000434649 0.000877747 -0.004985848 -0.001518076 0.003436940 -0.002137872 -0.003249534 -0.004046199 0.000815086 -0.001517742 0.002778378 -0.005715553 0.001259195 -0.006873063 -0.005710112 0.000932447 -0.003366801 -0.001643356 -0.000454047 -0.000777675 -0.001435485 -0.001674045 0.000187725 -0.006399432 0.000941706 -0.005236514 0.001928196 -0.003439575 -0.003575187 0.000834318 -0.000285381 0.002333178 -0.002159213 0.002013804 -0.001713722 0.001200129 0.000254687 0.001643795 -0.003069195 0.004301734 -0.000855670 -0.000687818 0.003311832 0.000155333 -0.002182191 -0.001010189 0.001693430 0.000078798 0.001200130 -0.004267807 0.002150873 0.002663808 0.004822215 -0.001163071 0.000591029 0.001572407 -0.004289944 0.001956141 -0.001011052 0.004720994 0.000662328 -0.002137135 -0.002319009 0.004257009 0.003645228 0.003509812 0.001270684 0.001925062 -0.007270412 0.002109188 -0.006837389 0.001000512 -0.000092394 0.003487307 0.005194910 0.004263315 0.063205276 0.008340861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1135.59910851572 -1135.59920261414 -0.000094098417 -1135.59920344194 -0.000000827803 -1135.59908925638 0.000114185556 -1135.59909475060 -0.000005494212 -1135.59909149117 0.000003259421 -1135.59909566635 -0.000004175177 -1135.59909581598 -0.000000149630 -1135.59909581769 -0.000000001705 -1135.59909581836 -0.000000000671 -1135.59909581833 0.000000000027 -1135.59909581837 -0.000000000036 -1135.59909582 12 1.129717249040e+03 -7.399051963810e+03 2.755011922326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.797879 -18.752058 -13.984036 -10.021697 -9.942915 -9.938499 -9.923809 -9.920001 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41.575271 29.115682 29.116786 22.049128 15.956597 15.958068 15.956119 15.954544 15.954457 15.957402 15.954367 15.958070 15.955742 15.955694 15.955571 15.958182 15.956322 15.954488 15.954430 15.955658 15.955612 15.956213 15.954433 15.954192 15.958784 15.958101 15.957462 15.956993 2.477874 2.802016 1.702577 1.467797 1.495848 1.500869 1.390199 1.594205 1.446704 1.590782 1.593555 1.632151 1.615430 1.607907 1.450739 1.546172 1.497175 1.452417 1.427100 1.472247 1.488165 1.495456 1.374834 1.325497 1.231917 1.136075 1.196483 1.182448 1.207335 1.246782 1.249478 1.457202 1.437648 1.287286 1.336600 1.386960 1.306254 1.609161 1.177595 1.237798 1.213982 1.183982 1.191296 1.396947 1.228625 1.288358 1.279198 1.138825 1.073745 1.243500 1.238822 1.103628 1.342094 1.317949 1.518300 1.372756 1.434603 1.493708 1.369585 1.430649 1.170507 1.502425 1.361265 1.558588 2.165561 1.612062 1.191901 1.284194 1.760743 1.346760 1.680229 1.765058 1.451925 1.649881 1.526118 1.507956 1.971911 1.463065 1.189695 1.278218 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105.847127 105.839739 1.129717249040D+03 PT12362.100S 2017-11-23T00:08:07.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13233 0.85932 0.94451 0.89234 1.02218 1.18127 1.24248 0.19250 0.33939 0.45331 1.13244 0.85921 0.97317 0.83369 1.27083 1.11095 1.03391 0.37120 0.25312 0.35185 1.15951 0.83072 0.83562 0.79698 0.90431 1.13714 0.93521 0.09171 0.31204 0.09607 1.17417 0.81389 0.72753 0.54763 0.89345 0.91223 0.84630 0.07875 0.03701 -0.05234 1.17415 0.81409 0.72760 0.59547 0.85100 0.93044 0.90417 0.03899 0.14205 0.13804 1.17418 0.81429 0.72833 0.65938 0.91424 0.90362 0.88270 0.22616 0.16288 0.15834 1.17434 0.81379 0.75408 0.42753 0.86131 0.88689 0.86215 -0.06693 -0.14294 -0.03155 1.17435 0.81379 0.75610 0.40527 0.90944 0.91054 0.78692 -0.20634 -0.21398 0.17249 1.17453 0.81381 0.80535 0.23837 0.91943 0.81923 0.74464 0.06306 0.07881 0.15367 1.17434 0.81392 0.75200 0.55225 0.85773 0.90136 0.87750 0.14922 0.23055 0.09162 1.17435 0.81398 0.75125 0.54770 0.91692 0.93756 0.77866 0.07213 0.20572 0.23029 1.17435 0.81397 0.75145 0.55111 0.86811 0.88580 0.87908 0.22592 0.14263 0.14358 1.17434 0.81398 0.75158 0.54609 0.94070 0.91667 0.77709 0.19793 0.06807 0.22349 1.17432 0.81414 0.72450 0.53619 0.85267 0.89369 0.86974 0.01057 0.12608 0.00679 1.17445 0.81403 0.75460 0.60322 0.66359 0.96380 0.95191 0.05827 0.20268 0.14060 1.17437 0.81414 0.73239 0.64401 0.88851 0.93195 0.79799 0.11872 0.22371 0.08744 1.17432 0.81415 0.73340 0.64462 0.79710 0.93424 0.90849 0.02471 0.19364 0.10954 1.17429 0.81422 0.72440 0.61246 0.90209 0.89212 0.86979 0.20483 0.15670 0.08011 1.17435 0.81417 0.73221 0.62891 0.87818 0.85426 0.89039 0.08010 0.15163 0.16948 1.17427 0.81420 0.72320 0.62417 0.86181 0.92326 0.88178 0.07956 0.20067 0.13222 1.17437 0.81408 0.75461 0.51428 0.86701 0.88532 0.87377 0.20378 0.05029 0.10638 1.17438 0.81410 0.75563 0.51118 0.93744 0.91769 0.76693 0.15740 -0.03030 0.22843 1.17438 0.81410 0.75499 0.51544 0.85519 0.89767 0.86982 0.09281 0.17945 0.08320 1.17438 0.81409 0.75492 0.51674 0.91795 0.93785 0.76628 -0.03274 0.16712 0.23018 1.17438 0.81413 0.75492 0.52675 0.85629 0.88314 0.88272 0.11281 0.07244 0.17696 1.17438 0.81414 0.75517 0.52275 0.92500 0.92376 0.77330 0.06440 0.05594 0.23503 1.17422 0.81428 0.72468 0.70340 0.91791 0.92197 0.88297 0.23239 0.23457 0.15509 0.50732 0.21631 0.50983 0.23323 0.51463 0.23906 0.51622 0.22439 0.51941 0.24322 0.51960 0.23928 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13241 0.85925 0.95008 0.90793 0.99624 1.16154 1.25260 0.19395 0.34219 0.47714 1.13253 0.85914 0.97519 0.85829 1.28052 1.07010 1.02690 0.41596 0.23948 0.38552 1.15937 0.83091 0.82684 0.75733 0.95576 0.95044 1.10977 0.12353 0.07555 0.29497 1.17425 0.81391 0.72769 0.55782 0.87177 0.90195 0.84603 0.09949 0.03191 -0.04122 1.17419 0.81409 0.72969 0.60454 0.84192 0.93082 0.89881 0.04101 0.17294 0.14675 1.17422 0.81426 0.73148 0.65897 0.89803 0.91411 0.87128 0.22582 0.17851 0.13602 1.17439 0.81383 0.75299 0.44790 0.81457 0.90776 0.86418 0.06499 -0.23799 -0.08023 1.17440 0.81385 0.75443 0.43158 0.89594 0.89786 0.79018 -0.19001 -0.20427 0.15146 1.17463 0.81388 0.80587 0.25367 0.89368 0.82169 0.72564 0.06236 0.04477 0.16933 1.17438 0.81397 0.75090 0.56693 0.80603 0.93523 0.87414 0.19013 0.20174 0.08993 1.17438 0.81399 0.75104 0.56451 0.90417 0.92691 0.78170 0.07096 0.20406 0.22252 1.17439 0.81399 0.75158 0.56941 0.81189 0.91100 0.88959 0.24511 0.07375 0.17625 1.17438 0.81401 0.75058 0.56620 0.92739 0.90405 0.78357 0.21060 0.07719 0.22279 1.17433 0.81414 0.72495 0.53700 0.85376 0.86770 0.89157 0.02101 0.06284 0.06779 1.17446 0.81404 0.75189 0.61890 0.66383 0.98046 0.92663 0.05361 0.22342 0.11087 1.17437 0.81416 0.73203 0.64023 0.86712 0.91803 0.83537 0.08271 0.19793 0.13783 1.17433 0.81417 0.73529 0.62854 0.81848 0.93614 0.88298 0.07510 0.18532 0.09746 1.17431 0.81423 0.72388 0.61955 0.90237 0.86452 0.88572 0.20228 0.09992 0.13881 1.17434 0.81420 0.73164 0.63072 0.90560 0.78310 0.93823 0.10617 0.06192 0.22658 1.17429 0.81421 0.72345 0.62555 0.85591 0.91284 0.89198 0.06543 0.18213 0.15709 1.17441 0.81413 0.75476 0.52382 0.80979 0.91195 0.88358 0.22564 -0.02072 0.15586 1.17442 0.81413 0.75562 0.52363 0.92684 0.90329 0.77336 0.15318 -0.01209 0.21340 1.17441 0.81413 0.75500 0.52407 0.80230 0.93250 0.86981 0.16454 0.16041 0.03403 1.17441 0.81412 0.75461 0.52727 0.90482 0.92442 0.77473 -0.02205 0.16665 0.21978 1.17442 0.81417 0.75504 0.53772 0.80472 0.91487 0.88257 0.18251 0.04014 0.13665 1.17442 0.81417 0.75518 0.53612 0.91364 0.90933 0.77919 0.06940 0.05787 0.23100 1.17426 0.81431 0.72331 0.71256 0.90566 0.91213 0.88571 0.21688 0.22481 0.17313 0.51180 0.19984 0.50835 0.22300 0.51181 0.23695 0.51601 0.25408 0.51541 0.24872 0.51665 0.25043 0.51601 0.23423 0.51490 0.27184 0.51545 0.24864 0.51114 0.25243 0.51773 0.27472 0.50984 0.32746 0.51594 0.27382 0.51158 0.25420 0.51220 0.30235 0.51535 0.27414 0.51043 0.30968 0.51772 0.25727 0.51343 0.29400 0.51230 0.28190 0.51640 0.25952 0.51596 0.25852 0.51632 0.25988 0.51618 0.25724 0.51609 0.25750 0.51586 0.25517 0.51007 0.28245 0.51071 0.27218 0.51092 0.27752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C 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 H H H H H -0.273339 -0.243639 -0.084463 0.016396 -0.354749 -0.602694 0.477613 0.484588 0.234474 -0.403383 -0.414247 -0.416969 -0.430760 -0.015084 -0.318105 -0.399792 -0.347807 -0.425597 -0.372508 -0.402890 -0.233217 -0.225791 -0.231197 -0.238755 -0.242804 -0.240303 -0.742752 0.288367 0.268646 0.251236 0.229912 0.235861 0.232927 0.249759 0.213266 0.235911 0.236435 0.207548 0.162704 0.210240 0.234214 0.185458 0.210513 0.179894 0.225008 0.192572 0.205795 0.224083 0.225514 0.223803 0.226576 0.226405 0.228979 0.207474 0.217117 0.211552 0.00000 1.17887283e-01 3.12377261e-01 5.24761452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2996 0.7940 1.3338 1.5809 -146.5740 -152.8275 -161.9577 -0.4495 -5.1375 -0.2794 7.2124 0.9589 -8.1713 -0.4495 -5.1375 -0.2794 153.5743 -38.3929 -0.8799 62.2603 -14.3098 0.4979 28.8915 -21.3351 22.6447 16.5609 -14163.1928 -2400.4365 -1933.7628 -554.7295 276.0884 -665.4404 143.9713 135.6602 91.6150 -2796.9676 -2888.0980 -754.4387 158.1479 113.3815 -236.2900 0 -1135.5990958 4.342E-9 2.601E-5 5.3622444,0.7129325,-6.0751769,-0.3341875,-3.819577,-0.207747 C01 [X(C24H29N1O2)] 0.1178873 0.3123773 0.5247615 @ 0.000016365 -0.000028886 -0.000042348 -0.000003757 -0.000008831 -0.000013666 0.000084246 -0.000000242 0.000046540 0.000122466 -0.000052745 0.000100528 -0.000060546 0.000062171 -0.000114803 -0.000035909 0.000019542 0.000083970 -0.000035867 0.000019050 -0.000020429 -0.000040613 0.000001585 -0.000049844 -0.000040564 0.000026347 0.000049327 0.000012186 -0.000001475 0.000005369 -0.000000279 -0.000000537 -0.000010424 -0.000002498 0.000003095 0.000001952 0.000011413 0.000021600 0.000021740 -0.000033408 -0.000016709 -0.000005214 0.000062521 0.000028807 0.000035401 0.000007022 -0.000001888 -0.000025295 -0.000118044 -0.000020981 -0.000015681 -0.000005259 0.000009710 -0.000006228 -0.000027525 0.000006297 0.000003836 0.000001337 -0.000010088 0.000004919 -0.000004795 0.000013619 0.000003789 0.000013433 0.000012477 0.000008086 0.000005253 -0.000005809 0.000003120 -0.000026436 0.000004586 -0.000006529 0.000000159 -0.000007418 0.000007368 0.000014365 -0.000008355 0.000002642 0.000013078 0.000004617 -0.000010033 0.000008832 -0.000005147 0.000014478 0.000026354 -0.000009094 -0.000022866 0.000015987 -0.000012872 -0.000020060 -0.000004362 0.000004777 0.000001815 0.000003475 -0.000003567 0.000001678 0.000005388 -0.000003438 0.000001001 -0.000009076 -0.000003357 -0.000005988 0.000012064 0.000003568 0.000004911 -0.000010330 -0.000008741 -0.000005546 -0.000003303 -0.000021613 -0.000004995 -0.000002839 -0.000009140 -0.000008199 -0.000002754 -0.000005732 -0.000000384 0.000021368 -0.000001004 -0.000000401 0.000005030 0.000000904 -0.000014323 0.000009849 0.000000144 -0.000001674 0.000000747 -0.000006554 -0.000004804 0.000002688 0.000001559 0.000001869 0.000004964 0.000003855 -0.000004400 0.000000899 -0.000007051 0.000001377 0.000003432 -0.000001920 -0.000003129 -0.000003677 0.000005370 0.000004474 0.000002662 0.000001851 0.000002892 0.000003162 -0.000001765 0.000002455 -0.000002407 0.000006763 -0.000000409 -0.000002776 0.000002008 0.000008115 -0.000000036 0.000011255 -0.000001034 0.000004356 -0.000003139 0.000006456 -0.000012169 -0.000011074 -0.000004973 -0.000005873 0.000003616 -0.000006428 334.26229999999975 AuxInfo=1/0/N:27,25,26,21,23,22,24,20,18,10,12,11,13,19,17,15,6,16,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s14;s3s15;s14;s3;s18s19;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000216122 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C24H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:27,25,26,21,23,22,24,20,18,10,12,11,13,19,17,15,6,16,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s14;s3s15;s14;s3;s18s19;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28086.inp" -scrdir="/scratch/" chk=000216122-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 000216122 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 16 16 14 12 12 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 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000458 0.000088 0.069878 0.023163 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.468708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2378.7236646209 328 764 328 98 98 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 56 56 56 1.00e+00 60 F C24H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,25,26,21,23,22,24,20,18,10,12,11,13,19,17,15,6,16,14,7,8,5,9,4,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;;s1;s3s14;s3s15;s14;s3;s18s19;s10;s11;s12;s13;s21s23;s22s24;s14;s5;s6;s6;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3380674 0.0837250 0.0802795 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= 24310 NPrTT= 122919 LenC2= 19672 LenP2D= 59308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 9.19D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 311 311 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1135.12564901154 -1135.28305667796 -0.157407666415 -1135.37505654836 -0.091999870400 -1134.52539265069 0.849663897664 -1135.52136662397 -0.995973973281 -1135.57734888451 -0.055982260541 -1135.59863360067 -0.021284716162 -1135.59912786968 -0.000494269000 -1135.59922777801 -0.000099908330 -1135.59926640498 -0.000038626977 -1135.59913627121 0.000130133767 -1135.59914310632 -0.000006835106 -1135.59913851001 0.000004596307 -1135.59914412184 -0.000005611827 -1135.59914434514 -0.000000223295 -1135.59914434738 -0.000000002244 -1135.59914434758 -0.000000000202 -1135.59914434769 -0.000000000112 -1135.59914434770 -0.000000000002 -1135.59914435 19 1.129717035379e+03 -7.399051507820e+03 2.755011663472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 939524096 MDV= 939302751 LenX= 939302751 LenY= 939194726 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523204 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= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 4.25D+02 6.13D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.46D+02 2.28D+00. 168 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.50D-01 4.42D-02. 168 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.67D-04 6.97D-04. 99 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.29D-08 1.40D-05. 8 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 2.36D-12 9.18D-08. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.92D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 782 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.459 -10.069 255.776 5.892 19.228 221.975 457.663 1.588 503.457 17.429 63.641 407.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11014S 2017-11-23T00:54:24.000+01:00 -18.79788 -18.75207 -13.98404 -10.02170 -9.94292 -9.93849 -9.92380 -9.92000 -9.91730 -9.91595 -9.91138 -9.90948 -9.90877 -9.90857 -9.90805 -9.90802 -9.90690 -9.90632 -9.90419 -9.90382 -9.90353 -9.90213 -9.90176 -9.89426 -9.88463 -9.88421 -9.87955 -0.99728 -0.92132 -0.83676 -0.81640 -0.77347 -0.76790 -0.72777 -0.69196 -0.68471 -0.67676 -0.67562 -0.67319 -0.67105 -0.61778 -0.60881 -0.58041 -0.56787 -0.54966 -0.54419 -0.54213 -0.53865 -0.52156 -0.50747 -0.48848 -0.48397 -0.47888 -0.46317 -0.44635 -0.43374 -0.42890 -0.41420 -0.40847 -0.40619 -0.40468 -0.39847 -0.39595 -0.39091 -0.38879 -0.38499 -0.37617 -0.37488 -0.37348 -0.37027 -0.35836 -0.34732 -0.34567 -0.34065 -0.33723 -0.33001 -0.32468 -0.32287 -0.31867 -0.31581 -0.30928 -0.30251 -0.29951 -0.29475 -0.29141 -0.28597 -0.27743 -0.27323 -0.26884 -0.26094 -0.25962 -0.24675 -0.22987 -0.22844 -0.22445 -0.21891 -0.21066 -0.15991 -0.05295 -0.04500 -0.03824 -0.03205 -0.02799 0.04754 0.08141 0.08421 0.08683 0.08802 0.08926 0.09279 0.09503 0.09837 0.10326 0.10380 0.11406 0.11582 0.12544 0.12771 0.13060 0.13251 0.13696 0.13786 0.13897 0.13987 0.14374 0.14550 0.14724 0.15098 0.15569 0.16058 0.16316 0.17070 0.17506 0.17792 0.18284 0.18502 0.18985 0.19429 0.19740 0.19976 0.20430 0.21066 0.21314 0.21549 0.21834 0.22168 0.22437 0.23067 0.23317 0.23659 0.23941 0.24890 0.25299 0.25496 0.25654 0.25777 0.26698 0.26963 0.27515 0.28034 0.28385 0.28936 0.29464 0.29748 0.30762 0.30971 0.31861 0.32125 0.32718 0.32860 0.33203 0.33436 0.33963 0.34439 0.34723 0.35424 0.35759 0.36137 0.36291 0.36452 0.36784 0.37175 0.37627 0.38344 0.38453 0.39181 0.39238 0.39544 0.39908 0.40513 0.40877 0.41252 0.41410 0.41798 0.42065 0.42755 0.42892 0.43743 0.44243 0.44682 0.45846 0.45893 0.46510 0.47146 0.47746 0.48417 0.48653 0.49358 0.49987 0.50234 0.50844 0.51396 0.51962 0.52424 0.52754 0.53898 0.55241 0.56136 0.56483 0.57056 0.58135 0.59729 0.60566 0.61967 0.62386 0.63574 0.63855 0.65016 0.65877 0.68493 0.70297 0.72190 0.72535 0.73942 0.75111 0.75845 0.77069 0.78130 0.79131 0.81023 0.83283 0.84464 0.86597 0.87403 0.87669 0.89351 0.90439 0.90583 0.91722 0.92190 0.92818 0.93294 0.94050 0.94974 0.95624 0.96131 0.97457 0.99016 0.99062 0.99825 1.00168 1.01249 1.02158 1.02964 1.05093 1.06197 1.06556 1.06851 1.08605 1.09014 1.10699 1.12213 1.12902 1.14056 1.14997 1.15111 1.16415 1.17364 1.17792 1.19656 1.21392 1.21765 1.22491 1.23247 1.23575 1.24962 1.26434 1.28093 1.28748 1.32052 1.35768 1.38894 1.40680 1.42200 1.42684 1.48427 1.50426 1.52465 1.56507 1.75467 1.79003 22.28084 22.40133 22.43400 22.47887 22.53352 22.53663 22.55688 22.56374 22.58050 22.58121 22.59100 22.60843 22.63868 22.64298 22.64971 22.66382 22.68386 22.68539 22.69058 22.69080 22.69554 22.69941 22.77214 22.79882 31.55800 41.53469 41.57526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N C C 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 H H H H H -0.273309 -0.243573 -0.084492 0.016691 -0.354569 -0.602894 0.477742 0.484435 0.234292 -0.403568 -0.414260 -0.417040 -0.430751 -0.015202 -0.318090 -0.399926 -0.347849 -0.425378 -0.372371 -0.403102 -0.233251 -0.225735 -0.231114 -0.238759 -0.242862 -0.240306 -0.742829 0.288339 0.268665 0.251249 0.229948 0.235892 0.232934 0.249742 0.213282 0.235915 0.236435 0.207576 0.162752 0.210242 0.234251 0.185436 0.210508 0.179897 0.224983 0.192590 0.205856 0.224113 0.225500 0.223777 0.226555 0.226432 0.228976 0.207507 0.217150 0.211570 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.273309 -0.243573 -0.084492 0.016691 -0.066231 -0.082981 0.477742 0.484435 0.234292 -0.173620 -0.178369 -0.184106 -0.181009 0.198081 0.154259 -0.029598 0.096644 -0.029434 0.032508 -0.004655 -0.009138 -0.000235 -0.007337 -0.012204 -0.016430 -0.011331 -0.106602 0.00000 1.37075417e-01 -9.22078800e-02 -5.99700762e-01 3.09459177e+02 -1.00690082e+01 2.55776426e+02 5.89202607e+00 1.92279611e+01 2.21974730e+02 -3.0925 -0.0007 -0.0003 0.0006 3.7932 7.0238 15.2124 19.9799 26.2889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1220 18.6294 25.8373 28.3699 33.7121 41.5162 50.1849 57.6948 82.8221 89.0813 111.3702 161.0720 167.9178 177.6642 201.6855 217.2502 221.3631 227.9729 250.0592 265.6063 283.2519 295.1868 305.4939 351.0964 356.0107 375.4007 401.4360 402.9225 404.0828 411.8301 424.3515 439.8185 470.2935 494.0601 547.2151 556.3499 588.8265 590.0711 615.0569 616.7311 649.4928 678.1177 700.8201 707.7863 726.7254 757.4343 762.0661 775.6843 784.1159 814.9383 830.4116 837.4929 849.9676 852.6670 854.3764 867.6529 888.4283 892.8952 899.7912 921.2335 925.8966 962.8078 969.9514 974.1385 977.6304 980.4672 987.1962 990.8231 992.8696 993.8052 994.3372 997.5848 1021.1907 1027.0216 1038.5317 1058.7979 1064.2966 1075.5892 1080.2479 1082.2309 1095.7552 1102.1709 1105.6384 1120.5617 1127.9892 1137.2931 1141.0989 1155.8854 1166.0681 1171.9898 1172.3001 1186.6045 1187.7697 1190.0772 1218.4781 1257.8942 1268.9156 1269.8244 1283.6597 1291.2882 1302.3508 1303.4152 1313.3280 1314.0221 1318.9033 1325.0151 1342.0352 1343.6220 1360.3381 1368.5792 1372.8234 1377.5231 1382.4287 1387.1440 1397.1399 1432.1517 1435.0112 1447.7316 1454.5426 1455.7503 1459.7779 1464.1334 1474.1154 1475.7408 1478.1471 1481.7484 1483.0472 1485.2730 1587.5821 1590.3195 1609.9946 1613.0499 1632.0358 2815.3746 2837.8858 2902.0762 2955.2611 2966.5483 2979.1760 2986.3036 3014.6660 3026.8483 3037.0667 3041.2786 3044.6323 3050.1896 3060.1760 3066.9902 3102.6100 3118.6605 3119.4422 3122.4704 3125.0179 3127.7039 3135.1331 3136.7508 3145.2871 3146.3424 3161.6534 3162.5497 3162.9403 3208.7098 4.8711 4.9933 3.1648 3.7294 3.8305 4.5759 4.6297 4.9855 4.4327 7.6033 3.1960 2.6587 4.1760 3.7219 1.0879 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