Gaussian 09 GINC-KIMIK2030 CBGUSER 000112184 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:9,10,25,24,22,14,15,17,18,23,26,7,8,13,12,20,11,19,21,16,6,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:52OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s6;s1s8;s7;s2s11;s12;s12;s2;s14;s15;s16;s3s17s18;s5s19;s16;s19;s21;s22s24;s5s23;s7;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s15;s1;s17;s18;s22;s23;s24;s5;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28513.inp" -scrdir="/scratch/" chk=000112184.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000112184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 24 25 26 11 43 13 16 20 52 6 8 29 21 26 49 7 9 10 12 27 28 11 30 31 32 33 34 35 36 37 13 38 14 15 39 40 17 41 18 42 19 22 20 44 20 45 21 23 24 25 46 26 47 25 48 50 51 1.4281 0.9724 1.4244 1.3692 1.3611 0.9727 1.4735 1.4507 1.0198 1.3767 1.3692 1.0106 1.5516 1.5347 1.5348 1.5115 1.0999 1.0948 1.5287 1.0921 1.0948 1.0971 1.0969 1.0947 1.095 1.097 1.0962 1.5256 1.0972 1.3851 1.3849 1.0969 1.0965 1.395 1.086 1.395 1.0862 1.4091 1.3998 1.3949 1.0867 1.3949 1.0866 1.3965 1.4231 1.3993 1.3934 1.0866 1.3759 1.0815 1.3979 1.0849 1.0871 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 20 6 6 8 21 21 26 4 4 4 7 7 9 6 6 6 12 12 27 4 4 4 11 11 30 6 6 6 32 32 33 6 6 6 35 35 36 1 1 1 8 8 13 7 7 14 2 2 2 11 11 39 12 12 17 12 12 18 2 2 19 14 14 20 15 15 20 16 16 21 3 3 17 5 5 19 16 16 25 19 19 26 21 21 25 22 22 24 5 5 23 1 2 3 4 4 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 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 43 16 52 8 29 29 26 49 49 7 9 10 9 10 10 12 27 28 27 28 28 11 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 8 13 38 13 38 38 14 15 15 11 39 40 39 40 40 17 41 41 18 42 42 19 22 22 20 44 44 20 45 45 21 23 23 17 18 18 19 24 24 25 46 46 26 47 47 25 48 48 24 50 50 23 51 51 107.6234 116.7009 108.8888 110.3281 110.2132 109.8831 110.1812 124.8618 124.957 107.7803 107.1481 107.1812 112.3224 112.3184 109.8021 116.3209 109.782 112.495 108.3905 103.8617 105.2851 111.2925 114.0501 113.1388 105.0451 105.9477 106.7131 110.3242 112.0479 113.5057 106.1309 105.9713 108.4266 111.7312 111.3175 111.3574 106.6909 108.0055 107.5061 109.6535 108.5358 106.9065 113.2658 109.2249 109.0551 119.2798 119.2892 121.431 108.85 112.6647 107.8929 108.706 109.5983 109.096 119.275 121.4338 119.2911 119.2973 121.3105 119.3919 121.4324 119.3839 119.1837 120.0054 119.281 120.7136 119.9888 119.6693 120.342 118.7791 134.1581 107.0628 120.0089 119.9885 120.0025 107.1138 130.222 122.6641 120.7864 122.0657 117.1147 107.7202 126.8788 125.4008 117.5446 121.4716 120.9838 121.042 119.6004 119.3559 107.922 120.6206 131.4574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 16 16 16 13 13 52 52 8 8 8 29 29 29 6 6 6 29 29 29 26 26 49 49 21 21 49 49 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 6 6 27 27 28 28 4 4 4 30 30 30 31 31 31 1 1 1 8 8 8 38 38 38 7 7 15 15 7 7 14 14 12 12 41 41 12 12 42 42 2 2 22 22 2 2 19 19 14 14 44 44 15 15 45 45 16 16 23 23 16 16 21 21 5 5 19 19 16 16 46 46 19 19 47 47 21 21 48 48 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 13 13 13 16 16 20 20 6 6 6 6 6 6 8 8 8 8 8 8 21 21 21 21 26 26 26 26 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 8 13 38 11 39 40 19 22 17 18 7 9 10 7 9 10 11 30 31 11 30 31 19 24 19 24 23 51 23 51 12 27 28 12 27 28 12 27 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 15 14 15 14 15 1 13 38 1 13 38 1 13 38 2 39 40 2 39 40 2 39 40 17 41 17 41 18 42 18 42 20 44 20 44 20 45 20 45 21 23 21 23 25 46 25 46 3 18 3 18 3 17 3 17 5 24 5 24 26 47 26 47 25 48 25 48 24 50 24 50 5 51 5 51 22 50 22 50 -177.3427 58.4545 -59.0491 149.2913 28.6399 -91.8488 -149.9795 29.9876 -0.0746 -179.9631 -58.4638 62.6258 -179.567 -179.9906 -58.901 58.9061 -179.4174 61.9619 -60.2585 -57.695 -176.3157 61.4639 0.0001 -179.9971 179.9733 -0.0239 0.0002 179.9311 -179.973 -0.0421 -177.8359 -54.333 62.5499 64.3642 -172.1329 -55.25 -59.9978 63.5051 -179.612 164.3998 46.3874 -76.8449 -77.426 164.5616 41.3293 48.3172 -69.6951 167.0726 -174.9986 -55.8268 64.1273 66.8087 -174.0195 -54.0654 -58.9369 60.2349 -179.811 -89.9857 90.0006 145.7939 -34.2198 34.1901 -145.8236 178.7107 -59.8903 61.8656 -57.3942 64.0049 -174.2392 55.3437 176.7428 -61.5013 60.8662 -176.0762 -56.9198 -61.159 61.8985 -178.945 176.99 -59.9524 59.204 -179.9907 -0.1073 0.0233 179.9067 179.9856 0.1834 -0.0284 -179.8306 0.003 179.9963 -179.8829 0.1103 0.0071 -179.9669 179.8132 -0.1609 179.9826 -0.0142 0.0154 -179.9814 -179.9921 2.1632 -0.0243 -177.869 -179.9121 -0.0237 0.0947 179.9831 179.9071 0.0186 -0.1191 179.9925 -179.9979 -0.0004 -0.0003 179.9972 179.9975 0.1323 0.0004 -179.8647 179.9909 -0.1162 -0.006 179.887 0.0181 -179.5158 177.9661 -1.5678 -0.0004 -179.9211 179.8673 -0.0534 -0.0028 179.5322 -179.8963 -0.3613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 18420 LenP2D= 56328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00282 0.00319 0.00343 0.00382 0.00393 0.00476 0.00622 0.00817 0.00961 0.01594 0.01780 0.01794 0.01928 0.02030 0.02037 0.02070 0.02091 0.02106 0.02109 0.02142 0.02151 0.02156 0.02156 0.02157 0.02164 0.02180 0.02185 0.02220 0.02233 0.02265 0.02274 0.02286 0.02505 0.04056 0.04203 0.04400 0.04483 0.04644 0.04875 0.05321 0.05407 0.05486 0.05519 0.05570 0.05631 0.05758 0.05981 0.06256 0.06807 0.07570 0.08848 0.09568 0.10931 0.12324 0.12841 0.13027 0.13128 0.14625 0.15321 0.15647 0.15733 0.15922 0.15945 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16011 0.16023 0.16066 0.16111 0.16179 0.16290 0.17111 0.18121 0.19393 0.21292 0.21765 0.22001 0.22119 0.22313 0.22488 0.22877 0.23444 0.23811 0.24035 0.24214 0.24616 0.24844 0.25172 0.26829 0.27407 0.28207 0.29272 0.29383 0.30001 0.30982 0.31521 0.33554 0.33794 0.34007 0.34019 0.34068 0.34079 0.34096 0.34147 0.34160 0.34284 0.34422 0.34554 0.35062 0.35144 0.35182 0.35211 0.35272 0.35303 0.35311 0.35448 0.35822 0.35901 0.36525 0.37523 0.38681 0.39745 0.41397 0.42007 0.42276 0.42464 0.43457 0.44082 0.44376 0.45093 0.45835 0.45897 0.46126 0.46478 0.46602 0.46797 0.47675 0.48074 0.49290 0.50189 0.50949 0.52356 0.52805 0.54389 RFO step: Lambda=-4.17038601D-09. 1 2 0.00066205 0.00000014 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 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 2.77840 1.87792 2.79512 2.65460 2.66242 1.86943 2.84002 2.79672 1.94742 2.64630 2.65226 1.92240 2.97238 2.93794 2.92213 2.87473 2.09029 2.09188 2.92752 2.08728 2.10243 2.08648 2.09135 2.08949 2.08365 2.09375 2.08874 2.89708 2.09053 2.68076 2.68673 2.09071 2.09239 2.66874 2.07243 2.66332 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1.87274 1.93841 1.92441 1.94387 1.88826 1.88248 1.88443 1.93758 1.92958 1.92823 1.88073 1.89704 1.88920 1.93424 1.92935 1.83167 1.95833 1.90966 1.89584 2.11739 2.11531 2.05040 1.83471 1.92800 1.90648 1.91825 1.93705 1.93686 2.12317 2.08222 2.07777 2.12590 2.08108 2.07615 2.02074 2.17619 2.08625 2.08535 2.09617 2.10162 2.08451 2.12193 2.07671 2.06785 2.33555 1.87979 2.14540 2.04083 2.09692 1.86244 2.27661 2.14414 2.09909 2.10872 2.07537 1.86713 2.21342 2.20263 2.03906 2.13001 2.11411 2.12998 2.06901 2.08419 1.90401 2.11295 2.26622 1.40847 -0.77409 -2.81504 -3.12287 1.09190 -1.04323 3.11676 -0.02837 -0.00099 3.13136 -1.29933 0.84148 2.92855 2.73173 -1.41065 0.67642 2.77370 0.69925 -1.39964 -1.26411 2.94463 0.84574 0.00024 -3.14043 3.14004 -0.00063 -0.00001 3.14139 -3.13980 0.00161 -3.12181 -0.97467 1.01452 1.00919 -3.12685 -1.13766 -1.11310 1.03404 3.02323 3.12039 1.02746 -1.06420 -1.06372 3.12654 1.03487 1.06661 -1.02631 -3.11798 3.09641 -1.10042 0.99047 1.07660 -3.12023 -1.02934 -1.06579 1.02057 3.11146 -1.57726 1.57844 2.59699 -0.53049 0.56087 -2.56661 2.94130 -1.17578 0.92973 -1.25583 0.91028 3.01579 0.76096 2.92706 -1.25062 0.96885 3.04381 -1.09023 -1.19997 0.87499 3.02414 2.96973 -1.23849 0.91065 3.13998 -0.00957 -0.01522 3.11842 -3.14050 0.01307 0.01468 -3.11493 0.00514 3.13711 -3.12851 0.00345 -0.00402 -3.13625 3.12563 -0.00661 3.13966 -0.00212 0.00141 -3.14037 -3.13845 0.00042 -0.00051 3.13836 3.13817 0.00610 0.00623 -3.12583 -3.13927 -0.00664 -0.00679 3.12584 3.14108 -0.00134 -0.00037 3.14039 -3.14106 0.00264 0.00037 -3.13912 3.14087 0.00007 0.00032 -3.14047 -0.00055 3.14058 -3.13947 0.00166 -0.00022 3.14158 3.13929 -0.00210 0.00064 -3.14049 3.14144 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.002543 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188211e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 24 25 26 11 43 13 16 20 52 6 8 29 21 26 49 7 9 10 12 27 28 11 30 31 32 33 34 35 36 37 13 38 14 15 39 40 17 41 18 42 19 22 20 44 20 45 21 23 24 25 46 26 47 25 48 50 51 1.4703 0.9938 1.4791 1.4048 1.4089 0.9893 1.5029 1.48 1.0305 1.4004 1.4035 1.0173 1.5729 1.5547 1.5463 1.5212 1.1061 1.107 1.5492 1.1045 1.1126 1.1041 1.1067 1.1057 1.1026 1.108 1.1053 1.5331 1.1063 1.4186 1.4218 1.1064 1.1072 1.4122 1.0967 1.4094 1.0966 1.4232 1.4096 1.4152 1.0983 1.4131 1.0941 1.4363 1.4458 1.4161 1.427 1.0933 1.3941 1.0873 1.4065 1.0948 1.0956 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 20 6 6 8 21 21 26 4 4 4 7 7 9 6 6 6 12 12 27 4 4 4 11 11 30 6 6 6 32 32 33 6 6 6 35 35 36 1 1 1 8 8 13 7 7 14 2 2 2 11 11 39 12 12 17 12 12 18 2 2 19 14 14 20 15 15 20 16 16 21 3 3 17 5 5 19 16 16 25 19 19 26 21 21 25 22 22 24 5 5 23 1 2 3 4 4 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 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 43 16 52 8 29 29 26 49 49 7 9 10 9 10 10 12 27 28 27 28 28 11 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 8 13 38 13 38 38 14 15 15 11 39 40 39 40 40 17 41 41 18 42 42 19 22 22 20 44 44 20 45 45 21 23 23 17 18 18 19 24 24 25 46 46 26 47 47 25 48 48 24 50 50 23 51 51 106.6698 118.1326 110.6795 118.9077 109.8962 110.7358 109.5153 125.0442 125.4404 107.1675 112.4089 106.1609 111.3544 110.1993 109.4041 116.1772 106.162 108.1416 110.3028 109.0979 106.5071 110.1121 109.3632 114.2378 108.2734 107.3603 107.2991 111.0618 110.2606 111.3764 108.1904 107.8572 107.9698 111.0144 110.5576 110.4802 107.7578 108.6918 108.2437 110.8256 110.5431 104.9462 112.2042 109.4153 108.6232 121.3168 121.1992 117.4793 105.1183 110.4661 109.2337 109.9098 110.9856 110.9734 121.6486 119.302 119.0479 121.805 119.2374 118.9541 115.7795 124.6871 119.5331 119.4819 120.1019 120.4139 119.4339 121.5772 118.9868 118.4796 133.8164 107.704 122.9221 116.9312 120.1446 106.71 130.4404 122.8496 120.2687 120.822 118.9092 106.9788 126.8192 126.2019 116.8296 122.0404 121.13 122.0394 118.5449 119.4157 109.0919 121.0632 129.8449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 16 16 16 13 13 52 52 8 8 8 29 29 29 6 6 6 29 29 29 26 26 49 49 21 21 49 49 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 6 6 27 27 28 28 4 4 4 30 30 30 31 31 31 1 1 1 8 8 8 38 38 38 7 7 15 15 7 7 14 14 12 12 41 41 12 12 42 42 2 2 22 22 2 2 19 19 14 14 44 44 15 15 45 45 16 16 23 23 16 16 21 21 5 5 19 19 16 16 46 46 19 19 47 47 21 21 48 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 11 11 11 13 13 13 16 16 20 20 6 6 6 6 6 6 8 8 8 8 8 8 21 21 21 21 26 26 26 26 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 8 13 38 11 39 40 19 22 17 18 7 9 10 7 9 10 11 30 31 11 30 31 19 24 19 24 23 51 23 51 12 27 28 12 27 28 12 27 28 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 15 14 15 14 15 1 13 38 1 13 38 1 13 38 2 39 40 2 39 40 2 39 40 17 41 17 41 18 42 18 42 20 44 20 44 20 45 20 45 21 23 21 23 25 46 25 46 3 18 3 18 3 17 3 17 5 24 5 24 26 47 26 47 25 48 25 48 24 50 24 50 5 51 5 51 22 50 22 80.6917 -44.3607 -161.2973 -178.9322 62.5557 -59.7779 178.5744 -1.6299 -0.045 179.4243 -74.4686 48.1902 167.7706 156.4825 -80.8588 38.7217 158.9348 40.078 -80.1788 -72.4021 168.7411 48.4842 0.0187 -179.9312 179.9172 -0.0326 -0.0022 179.9877 -179.9003 0.0896 -178.8688 -55.8437 58.1262 57.8199 -179.155 -65.1851 -63.7772 59.248 173.2178 178.7799 58.8632 -60.981 -60.953 179.1303 59.2861 61.1054 -58.8113 -178.6555 177.4063 -63.0548 56.7456 61.6803 -178.7808 -58.9803 -61.0685 58.4704 178.2709 -90.381 90.427 148.7834 -30.4086 32.1231 -147.0689 168.5123 -67.3785 53.2576 -71.9661 52.1432 172.7792 43.5856 167.6949 -71.6691 55.5092 174.3949 -62.4669 -68.7571 50.1286 173.2668 170.15 -70.9643 52.1739 179.9068 -0.5482 -0.8723 178.6727 -179.936 0.7507 0.8421 -178.4713 0.2939 179.7424 -179.2522 0.1963 -0.2309 -179.6948 179.0843 -0.3796 179.888 -0.1178 0.0811 -179.9247 -179.8184 0.0254 -0.0298 179.814 179.8032 0.3505 0.3564 -179.0964 -179.8656 -0.3808 -0.3877 179.0971 179.968 -0.0774 -0.0276 179.927 -179.9683 0.1486 0.0264 -179.8568 179.9614 0.0054 0.0186 -179.9374 -0.0312 179.9427 -179.8779 0.096 -0.0151 179.9962 179.869 -0.1197 0.0362 -179.9374 179.9927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:9,10,25,24,22,14,15,17,18,23,26,7,8,13,12,20,11,19,21,16,6,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:52OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s6;s1s8;s7;s2s11;s12;s12;s2;s14;s15;s16;s3s17s18;s5s19;s16;s19;s21;s22s24;s5s23;s7;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s15;s1;s17;s18;s22;s23;s24;s5;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548965 0.1243201 0.0962135 -9.95756 -9.94657 -9.94494 -9.93801 -9.92991 -9.92326 -9.92031 -9.89896 -9.89812 -9.89578 -9.89319 -9.89281 -9.89239 -9.88790 -9.88733 -9.88662 -9.87904 -9.87865 -9.87731 -9.87196 -9.87129 -0.98772 -0.97788 -0.93962 -0.90650 -0.84017 -0.78274 -0.76346 -0.72102 -0.70947 -0.69318 -0.68043 -0.67349 -0.66357 -0.63967 -0.62057 -0.61466 -0.60835 -0.56630 -0.56506 -0.54064 -0.53711 -0.52943 -0.52535 -0.50182 -0.49682 -0.48986 -0.45641 -0.43839 -0.43732 -0.43165 -0.42983 -0.42140 -0.41670 -0.40858 -0.40581 -0.39892 -0.38916 -0.38802 -0.38324 -0.37708 -0.37406 -0.36979 -0.36150 -0.35852 -0.34692 -0.34414 -0.33812 -0.33189 -0.32317 -0.32004 -0.31322 -0.31032 -0.30789 -0.30210 -0.29869 -0.29279 -0.28729 -0.28053 -0.27906 -0.27404 -0.26510 -0.24884 -0.22524 -0.22046 -0.21106 -0.19642 -0.18707 -0.16513 -0.15927 -0.03269 -0.02590 -0.01191 0.00552 0.03996 0.04160 0.04909 0.05892 0.06693 0.07431 0.07957 0.10113 0.10946 0.11350 0.11488 0.11759 0.11898 0.12418 0.12764 0.13257 0.14249 0.14793 0.14893 0.15120 0.15161 0.15687 0.15821 0.16226 0.16652 0.16911 0.17228 0.17598 0.18064 0.19078 0.19359 0.19893 0.20303 0.20780 0.21329 0.21461 0.21513 0.22057 0.22092 0.22774 0.23489 0.23858 0.24100 0.25178 0.25969 0.26604 0.26905 0.27280 0.28660 0.29016 0.29585 0.29914 0.30526 0.31279 0.31465 0.32171 0.32439 0.32862 0.33259 0.33885 0.34323 0.34641 0.35020 0.35444 0.35781 0.35905 0.36501 0.36998 0.37190 0.37272 0.37883 0.38126 0.38793 0.39381 0.39566 0.40323 0.40967 0.41240 0.41602 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-0.28186 0.05532 -0.06283 0.04981 0.29858 0.02824 -0.26493 0.19594 -0.37565 0.19463 0.19039 -0.05841 0.05817 -0.20037 -0.08756 -0.02535 0.06062 -0.14690 0.01424 -0.29997 0.11573 0.09335 -0.01824 -0.05080 -0.04563 -0.04823 -0.13449 -0.01731 -0.21115 0.11604 -0.16337 0.04727 -0.01444 -0.10951 0.01085 0.07194 0.34696 0.01268 0.00340 -0.00073 0.01344 -0.02102 0.00039 0.04345 -0.01673 0.01987 0.02709 0.00110 0.00294 -0.01751 -0.01908 -0.00227 0.00109 -0.00728 -0.00136 -0.05797 0.00803 0.00262 -0.00085 0.00019 -0.00013 -0.00427 -0.00932 0.00178 0.00022 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.2993 0.7184 1.0382 1.2976 -146.4286 -128.6932 -155.3701 1.9384 -17.9885 5.2418 -2.9313 14.8041 -11.8728 1.9384 -17.9885 5.2418 35.8012 -81.1600 -2.4013 -102.3143 59.3477 -60.0871 20.7229 -28.2818 18.9330 13.1788 -8926.4489 -3638.9015 -1283.7806 -68.7120 -679.8428 114.7492 57.6562 -35.2301 20.1475 -2229.9718 -1665.6422 -915.6094 -20.0801 -4.1395 -13.9366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:9,10,25,24,22,14,15,17,18,23,26,7,8,13,12,20,11,19,21,16,6,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:52OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s6;s1s8;s7;s2s11;s12;s12;s2;s14;s15;s16;s3s17s18;s5s19;s16;s19;s21;s22s24;s5s23;s7;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s15;s1;s17;s18;s22;s23;s24;s5;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2250482 0.1108461 0.0866436 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= 303 303 303 303 304 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 17979 LenP2D= 54429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.81D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1148.93314003000 -1149.07309257182 -0.139952541816 -1149.39940033635 -0.326307764532 -1149.42469950653 -0.025299170180 -1149.44105317674 -0.016353670209 -1149.44344097183 -0.002387795087 -1149.44353746323 -0.000096491407 -1149.44356289148 -0.000025428245 -1149.44341844808 0.000144443396 -1149.44343091682 -0.000012468737 -1149.44342917279 0.000001744031 -1149.44343139642 -0.000002223627 -1149.44343144769 -0.000000051277 -1149.44343144858 -0.000000000884 -1149.44343144875 -0.000000000176 -1149.44343144877 -0.000000000021 -1149.44343144883 -0.000000000054 -1149.44343145 17 1.145620527812e+03 -7.331667736242e+03 2.711167204754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. 1.17756963e-01 2.82658619e-01 4.08466064e-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 8 8 8 7 7 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 0.017109468 0.002778293 -0.028967324 0.020234023 -0.006743767 -0.023737177 0.022413851 -0.023249803 0.011440114 -0.015716291 -0.016974893 -0.004266618 -0.006382077 -0.026923695 0.014251719 0.002309709 0.003356092 0.005614597 0.005585030 -0.011431141 -0.002707180 -0.026763369 0.012472244 -0.017555126 0.025362220 -0.002393202 -0.000757002 0.003219741 -0.004727827 0.000655599 -0.004496594 -0.005303239 0.011442890 -0.033712094 0.021523896 0.007559387 0.001756012 0.018287912 0.010533835 0.013995051 0.000409014 -0.009465834 0.010829584 -0.012460044 0.007111634 -0.011256207 -0.000885265 0.014205645 0.000056629 0.009346933 -0.009992563 0.000829258 -0.012945290 0.013639562 0.003035160 0.024657275 -0.013031043 -0.013615245 0.009086583 -0.000556801 -0.013252029 -0.011281393 0.017168906 -0.004308296 0.007506371 0.000899270 0.014679524 0.015891712 -0.019926468 -0.005044245 -0.007301833 0.008178044 -0.004309540 -0.016669420 0.008794745 0.011809048 -0.003785770 -0.013396926 -0.005586627 0.001498059 0.005075480 -0.005036566 0.008342630 -0.003145592 -0.000333238 0.007190261 0.007954805 0.000897604 -0.006711399 0.002450401 0.006003042 0.008008823 -0.007043097 0.006695552 -0.001081822 0.000248300 -0.003982165 0.004586631 0.003282402 -0.001984595 0.000842030 -0.005323594 0.005594658 -0.002234509 -0.000630014 -0.002124958 0.006722088 0.002291921 -0.004517287 -0.003554158 0.000632946 -0.001267541 0.006943740 0.015318713 0.001671997 -0.004865425 0.005522498 -0.009358804 0.007359669 0.002214931 -0.003342081 0.004415549 -0.003334831 -0.004857269 -0.000512231 0.003032686 -0.014495926 0.005254015 -0.005067759 0.006828694 0.000961255 -0.005712745 0.004318521 -0.004665202 0.002154816 0.000196095 0.005839808 -0.000994904 0.001073595 0.003556896 -0.002821245 -0.001963486 -0.005936155 0.003923002 -0.001020162 -0.005395431 0.002508748 -0.003707764 0.000176225 0.004382365 0.003681322 -0.001000982 -0.004144587 0.012249068 0.002019895 -0.009911532 0.033712094 0.010219894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.48993696262 -1149.48994930101 -0.000012338397 -1149.48994912475 0.000000176268 -1149.48994937027 -0.000000245525 -1149.48994937476 -0.000000004486 -1149.48994937748 -0.000000002724 -1149.48994937757 -0.000000000085 -1149.48994937755 0.000000000015 -1149.48994938 8 1.143734539842e+03 -7.173667159982e+03 2.633102103203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791143 -18.789575 -18.747824 -14.043057 -13.977247 -9.964162 -9.959423 -9.948665 -9.946516 -9.937883 -9.937076 -9.933004 -9.911713 -9.906910 -9.905268 -9.903765 -9.901750 -9.901085 -9.900891 -9.899916 -9.899288 -9.894480 -9.892498 -9.888295 -9.879948 -9.876509 -0.966250 -0.966244 -0.916500 -0.895700 -0.822063 -0.773794 -0.761460 -0.719842 -0.710367 -0.689997 -0.675816 -0.671804 -0.662966 -0.642138 -0.618695 -0.611090 -0.604345 -0.565399 -0.559175 -0.541632 -0.536136 -0.533384 -0.527710 -0.493333 -0.489491 -0.486070 -0.450544 -0.443113 -0.431884 -0.428387 -0.424905 -0.421227 -0.416780 -0.408917 -0.405151 -0.393145 -0.387724 -0.383814 -0.375217 -0.374502 -0.373093 -0.368786 -0.365155 -0.351343 -0.349487 -0.343886 -0.337385 -0.329770 -0.328911 -0.325016 -0.317981 -0.313777 -0.311564 -0.308300 -0.303377 -0.296951 -0.289268 -0.284568 -0.281043 -0.271018 -0.269813 -0.266903 -0.224661 -0.224230 -0.212962 -0.199879 -0.190396 -0.171128 -0.166807 -0.036736 -0.036085 -0.023127 -0.006330 0.026125 0.032379 0.034167 0.053020 0.063543 0.078909 0.091171 0.092161 0.097433 0.101358 0.108435 0.111513 0.114410 0.117385 0.122288 0.124502 0.128704 0.132251 0.137885 0.143472 0.144099 0.147426 0.149520 0.153376 0.156884 0.159357 0.162087 0.167083 0.171229 0.177538 0.180683 0.184256 0.187452 0.190239 0.193064 0.199231 0.200837 0.205023 0.212183 0.218034 0.224128 0.231504 0.232333 0.239217 0.243386 0.248972 0.252175 0.263967 0.273127 0.276856 0.289666 0.293633 0.294595 0.296583 0.304438 0.308072 0.316984 0.318186 0.318843 0.324797 0.327203 0.335160 0.336353 0.345163 0.346239 0.350279 0.352961 0.357025 0.358420 0.361204 0.365293 0.371663 0.373460 0.375033 0.384448 0.390264 0.391444 0.393366 0.403969 0.406045 0.408210 0.415294 0.416804 0.420478 0.425482 0.430053 0.434286 0.438169 0.443015 0.446872 0.453778 0.459457 0.463638 0.468520 0.480017 0.483862 0.504465 0.507656 0.512678 0.528445 0.532594 0.538457 0.551847 0.555102 0.564242 0.569373 0.575598 0.578935 0.588762 0.609327 0.619640 0.620628 0.636311 0.642575 0.660436 0.661735 0.672517 0.687528 0.697001 0.697857 0.708681 0.715704 0.726965 0.734288 0.742191 0.762523 0.783153 0.799572 0.818185 0.823125 0.825454 0.848427 0.866942 0.873066 0.878622 0.889683 0.913951 0.920011 0.922425 0.932390 0.942922 0.953970 0.957222 0.959687 0.970285 0.998308 1.002952 1.005322 1.017191 1.023400 1.038977 1.046198 1.054012 1.060206 1.062555 1.080580 1.086206 1.113925 1.116981 1.130758 1.138917 1.140388 1.148723 1.159079 1.167742 1.184044 1.195317 1.204014 1.216184 1.223309 1.233055 1.270990 1.299924 1.319053 1.327684 1.334291 1.356736 1.376329 1.386712 1.443553 1.461905 1.475871 1.485464 1.573655 1.720280 1.743540 1.831629 22.282370 22.316752 22.485711 22.492410 22.519667 22.554348 22.561191 22.578439 22.598482 22.615566 22.632553 22.642296 22.658409 22.662720 22.670493 22.676328 22.707377 22.716451 22.737180 22.787343 22.795269 31.493555 31.543347 41.521128 41.526927 41.575723 29.116221 29.117039 29.118490 22.045415 22.048677 15.957441 15.955974 15.958723 15.957603 15.962267 15.954455 15.957021 15.957524 15.954731 15.955544 15.954859 15.954905 15.952372 15.956555 15.954630 15.955617 15.954930 15.955229 15.955835 15.955648 15.955911 2.506023 2.572682 2.540867 1.830214 1.693609 1.531193 1.606318 1.527983 1.618037 1.704579 1.600446 1.675251 1.690812 1.747098 1.375511 1.512343 1.564129 1.500039 1.488898 1.544643 1.589179 1.584075 1.468232 1.391438 1.461881 1.582544 1.494864 1.354266 1.228829 1.335680 1.330635 1.269675 1.253919 1.364988 1.384000 1.495663 1.193917 1.296043 1.306736 1.229827 1.144295 1.298789 1.230116 1.314464 1.411410 1.375176 1.265233 1.546096 1.531167 1.249866 1.382905 1.500988 1.427045 1.325105 1.425097 1.438061 1.668663 2.032174 1.347237 1.490314 1.464524 1.851240 1.151014 1.600951 2.258404 1.265876 1.648281 1.550278 1.701816 1.376324 1.550741 1.630556 1.628337 1.541857 1.885629 1.504257 1.242559 1.301448 1.230987 1.538895 1.389688 1.539359 1.442912 1.324668 1.355831 1.163953 1.369322 1.411758 1.233395 1.866413 1.255624 1.318723 1.294869 1.345015 1.284362 1.538359 1.426653 1.228105 1.351317 1.390063 1.255799 1.593388 1.370335 1.443407 1.448414 1.224871 1.253353 1.763093 1.604584 1.333547 1.335282 1.345220 1.372635 1.485639 1.627876 1.392997 1.387278 1.459567 1.283129 1.478062 1.581038 1.520921 1.379114 1.485344 1.461334 1.911179 1.585102 1.368944 1.355011 1.420224 1.536519 1.531269 1.880441 1.554250 1.977527 1.360046 1.661188 1.738946 1.444210 1.679208 1.771459 1.507684 2.087661 1.577664 1.719369 1.842524 1.896683 1.779344 1.963810 2.146144 1.657357 2.149986 2.031690 2.079057 1.719808 2.203561 1.811007 2.273382 2.183072 1.798785 1.934074 1.890154 2.157931 2.164375 2.132592 1.783601 1.955498 2.122262 2.121947 2.083026 2.006872 1.850922 2.255733 2.114985 1.858408 2.016416 1.815404 1.948094 2.139143 1.998515 1.763845 2.233397 2.594176 3.051172 2.934361 2.604917 2.705081 2.327283 2.549756 2.379353 2.392694 2.259866 2.250577 2.508510 2.426734 2.409964 2.441048 2.217374 2.286722 2.563595 2.585746 2.640107 2.956756 2.666523 2.936625 2.753723 2.733488 2.668344 2.760905 2.824237 2.834598 2.959314 2.959917 2.975109 2.960743 2.897844 2.950559 2.935039 2.931638 2.952775 2.945416 2.933335 2.839505 2.907314 2.995193 2.849077 2.782288 2.831088 2.718549 2.794697 2.759925 2.709430 2.689694 2.735573 2.616908 2.874500 2.630720 2.758894 2.748393 2.672155 2.658525 2.711825 2.696115 2.777170 2.833013 2.719059 2.787534 2.881336 2.899504 2.981135 3.051788 3.097446 2.914057 2.998665 3.134485 3.613768 3.756129 5.061684 4.815121 5.430095 57.410061 57.407967 57.411791 57.400648 57.412273 57.407074 57.408298 57.408386 57.409256 57.402493 57.391555 57.394189 57.381330 57.398945 57.383706 57.396889 57.398251 57.393821 57.392503 57.382765 57.382303 80.072692 80.071499 105.845648 105.848645 105.840899 1.143734539842D+03 PT26349.600S Wed Aug 9 08:54:35 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13228 0.85952 0.94162 0.90932 1.08951 1.30813 1.06925 0.29251 0.47854 0.33343 1.13219 0.85949 0.93522 0.89299 1.31928 0.97647 1.18287 0.46337 0.11861 0.35983 1.13223 0.85950 0.94650 0.88072 1.05067 1.24529 1.19103 0.26640 0.45757 0.38491 1.15935 0.83088 0.83111 0.81790 1.02491 1.07993 0.95181 0.25049 0.25301 0.12112 1.15907 0.83115 0.83026 0.69554 1.08784 1.00502 1.05854 0.30910 0.15887 0.24358 1.17441 0.81397 0.73860 0.44255 0.79319 0.86507 0.88814 -0.06297 0.00905 -0.05398 1.17421 0.81403 0.71967 0.70957 0.89336 0.88771 0.91845 0.13667 0.15992 0.22570 1.17419 0.81416 0.72835 0.63988 0.88162 0.96202 0.84122 0.10416 0.18357 0.05628 1.17421 0.81422 0.72467 0.69825 0.91709 0.88951 0.92180 0.23670 0.18540 0.22124 1.17421 0.81420 0.72536 0.70724 0.93364 0.92275 0.87098 0.25832 0.21807 0.15234 1.17438 0.81393 0.73988 0.57620 0.90570 0.92158 0.74323 0.12370 0.15871 0.04106 1.17430 0.81389 0.75179 0.37140 0.89262 0.85967 0.87143 -0.13822 -0.01831 -0.08771 1.17432 0.81409 0.74676 0.60154 0.93956 0.77482 0.91234 0.14516 0.00439 0.18780 1.17434 0.81396 0.75217 0.52644 0.90090 0.85972 0.87892 0.07972 0.20671 0.19656 1.17435 0.81399 0.75348 0.52869 0.90924 0.85501 0.87364 0.14653 0.13412 0.19622 1.17436 0.81385 0.77395 0.27298 0.87527 0.82827 0.86386 0.09884 -0.07484 0.10021 1.17428 0.81408 0.74372 0.52950 0.91893 0.86579 0.87562 0.21162 0.15032 0.17223 1.17430 0.81408 0.74755 0.52683 0.90095 0.87662 0.87348 0.08049 0.21676 0.17620 1.17419 0.81388 0.75154 0.40393 0.87226 0.91945 0.88980 0.09366 -0.06857 0.03109 1.17438 0.81402 0.77767 0.26705 0.79791 0.85565 0.91607 0.00008 0.07166 0.01360 1.17426 0.81390 0.76286 0.27347 0.87052 0.85317 0.90813 0.08677 -0.02534 0.02587 1.17424 0.81412 0.74436 0.51905 0.85505 0.93643 0.88038 0.20751 0.10907 0.17072 1.17425 0.81412 0.74305 0.51881 0.86383 0.90697 0.89258 0.18968 0.07848 0.19958 1.17427 0.81418 0.74315 0.51270 0.85501 0.93161 0.87189 0.16900 0.17619 0.15118 1.17436 0.81411 0.75183 0.51796 0.84198 0.91273 0.87263 0.19242 -0.04327 0.18045 1.17433 0.81421 0.76061 0.43993 0.84766 0.94004 0.82892 0.19483 0.11893 0.14200 0.51314 0.23798 0.52132 0.26250 0.51452 0.25947 0.51779 0.23085 0.52372 0.25536 0.51468 0.24808 0.51495 0.27575 0.51703 0.25697 0.51473 0.25211 0.51507 0.28292 0.51308 0.25365 0.52482 0.29911 0.51275 0.25260 0.52273 0.28465 0.52096 0.23999 0.52045 0.22908 0.49972 0.15821 0.51974 0.26246 0.51625 0.23435 0.52109 0.23418 0.51471 0.22317 0.52003 0.25102 0.49857 0.19718 0.52091 0.25741 0.51687 0.22580 0.49406 0.15391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N 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 -0.414095 -0.240329 -0.414837 -0.320519 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13236 0.85946 0.94579 0.91396 1.25315 1.12205 1.06101 0.47981 0.36213 0.31954 1.13229 0.85942 0.93693 0.91226 1.28525 0.98832 1.16471 0.45663 0.20446 0.37755 1.13231 0.85944 0.94859 0.89921 1.09288 1.23773 1.12223 0.34394 0.46747 0.33346 1.15936 0.83097 0.82577 0.80596 0.97812 1.03099 1.03108 0.21759 0.21752 0.25773 1.15913 0.83116 0.82720 0.72336 1.12976 1.00496 0.98606 0.41911 0.18401 0.14763 1.17449 0.81403 0.73716 0.46343 0.78234 0.85055 0.87645 -0.02853 0.05874 -0.03756 1.17427 0.81405 0.72089 0.69598 0.87845 0.85652 0.93765 0.12211 0.08212 0.32775 1.17431 0.81419 0.72997 0.64624 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0.14338 -0.07895 1.17434 0.81396 0.76099 0.32125 0.84816 0.87256 0.87014 0.16277 -0.03075 -0.04938 1.17429 0.81417 0.74293 0.53385 0.83130 0.91625 0.89859 0.25987 0.08669 0.14095 1.17430 0.81417 0.74315 0.52890 0.83877 0.91300 0.88627 0.25866 0.13518 0.08551 1.17430 0.81421 0.74377 0.52408 0.82620 0.92463 0.88912 0.24453 0.17849 0.06091 1.17441 0.81415 0.75230 0.53186 0.78871 0.89334 0.92004 0.23286 -0.01095 0.10333 1.17440 0.81425 0.76057 0.45003 0.82138 0.87933 0.88318 0.22824 0.09067 0.13087 0.51130 0.26599 0.51465 0.26591 0.50715 0.24619 0.51513 0.26115 0.51342 0.25375 0.51050 0.24945 0.51066 0.28282 0.51305 0.26807 0.51084 0.24472 0.51087 0.28608 0.50976 0.26716 0.51722 0.27270 0.50793 0.25665 0.51317 0.25634 0.51645 0.25257 0.51663 0.24650 0.48036 0.16556 0.51373 0.27012 0.51170 0.24019 0.51662 0.23772 0.51233 0.22914 0.51457 0.25694 0.49426 0.19973 0.51622 0.26577 0.51337 0.23309 0.48555 0.16306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N 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 -0.449261 -0.317818 -0.437270 -0.355103 -0.412396 0.308897 -0.609802 -0.425736 -0.729854 -0.761233 -0.143587 0.506875 -0.306557 -0.371014 -0.376936 0.287139 -0.406081 -0.364873 0.111476 0.281988 0.255972 -0.398881 -0.377923 -0.380243 -0.200052 -0.232915 0.222711 0.219437 0.246663 0.223727 0.232829 0.240043 0.206515 0.218889 0.244443 0.203049 0.223082 0.210085 0.235418 0.230487 0.230979 0.236872 0.354077 0.216142 0.248101 0.245665 0.258535 0.228490 0.306010 0.218006 0.253540 0.351394 0.00000 2.81313020e-01 -9.03070704e-01 -4.13120169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7150 -2.2954 -1.0500 2.6235 -159.0188 -141.2152 -143.4097 16.3794 -15.1437 18.8478 -11.1376 6.6660 4.4715 16.3794 -15.1437 18.8478 56.1233 -134.1074 -37.3498 -37.2386 -90.4220 -68.8438 -11.7275 -44.1526 -24.0038 -12.4092 -10330.5874 -4325.8265 -1725.5604 -493.9817 -1499.2165 108.2247 103.7582 -767.4002 -213.9672 -2333.4679 -1950.8596 -1039.7051 199.1094 -301.3080 -63.5108 0 -1149.4899494 6.231E-9 4.455E-6 -8.2805108,4.956035,3.3244758,12.177704,-11.2589807,14.0128502 C01 [X(C21H26N2O3)] 0.281313 -0.9030707 -0.4131202 @ 0.000008156 -0.000002450 0.000006485 0.000004084 0.000000145 -0.000003954 0.000007160 0.000003799 0.000002313 -0.000006278 -0.000002193 0.000015529 0.000001933 0.000001437 -0.000002157 0.000009310 -0.000003964 -0.000001785 -0.000002430 0.000004183 0.000001297 -0.000000958 -0.000004286 -0.000016541 -0.000000292 -0.000001527 0.000002140 -0.000002963 -0.000003675 0.000002648 -0.000011880 0.000016329 -0.000005997 0.000004475 -0.000001332 -0.000005107 -0.000009317 -0.000005589 0.000008960 -0.000001381 0.000006356 0.000003786 -0.000000347 -0.000001409 0.000003399 -0.000004981 -0.000020008 0.000000680 0.000006063 0.000000454 0.000002883 -0.000002646 0.000001931 0.000001368 0.000012840 0.000003020 -0.000004062 -0.000007863 0.000004477 -0.000003948 -0.000003223 -0.000002282 -0.000001566 -0.000001886 -0.000003619 -0.000001805 -0.000007255 0.000000686 0.000000971 -0.000001064 -0.000001427 -0.000007754 0.000002688 0.000003085 -0.000000073 0.000003122 -0.000002533 -0.000000510 0.000001586 0.000002097 0.000002437 -0.000002547 -0.000001090 -0.000004262 0.000002075 0.000005254 -0.000003387 -0.000000814 0.000000933 0.000002590 -0.000002160 -0.000000298 0.000006196 -0.000000908 0.000004245 0.000002885 0.000001348 0.000000391 0.000001932 -0.000001898 0.000002440 0.000004368 -0.000001990 0.000000621 0.000002292 -0.000003638 0.000001043 0.000001796 -0.000000284 0.000000129 0.000000131 -0.000000476 -0.000000377 -0.000001340 0.000000879 0.000001880 -0.000001306 0.000002622 -0.000003964 -0.000002706 0.000000888 0.000000278 0.000000648 -0.000000503 0.000000985 -0.000000036 -0.000001433 -0.000000366 0.000002916 -0.000000068 0.000003711 0.000001472 -0.000000020 0.000000522 0.000000032 -0.000000171 -0.000001826 -0.000003119 0.000001863 -0.000001032 -0.000001484 0.000002619 -0.000001593 -0.000002868 0.000005530 -0.000001487 -0.000002319 0.000000872 -0.000003574 -0.000003078 0.000002647 0.000000768 -0.000001901 -0.000001085 0.000000701 0.000000910 328.2362999999998 AuxInfo=1/0/N:9,10,25,24,22,14,15,17,18,23,26,7,8,13,12,20,11,19,21,16,6,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:52OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s6;s1s8;s7;s2s11;s12;s12;s2;s14;s15;s16;s3s17s18;s5s19;s16;s19;s21;s22s24;s5s23;s7;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s15;s1;s17;s18;s22;s23;s24;s5;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000112184 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:9,10,25,24,22,14,15,17,18,23,26,7,8,13,12,20,11,19,21,16,6,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:52OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s6;s1s8;s7;s2s11;s12;s12;s2;s14;s15;s16;s3s17s18;s5s19;s16;s19;s21;s22s24;s5s23;s7;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s15;s1;s17;s18;s22;s23;s24;s5;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11542.inp" -scrdir="/scratch/" chk=000112184-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000112184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000058 0.073008 0.024011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.496749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2247.3405635327 312 728 312 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H26N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:9,10,25,24,22,14,15,17,18,23,26,7,8,13,12,20,11,19,21,16,6,5,4,3,1,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:52OOONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s6;s6;s1s8;s7;s2s11;s12;s12;s2;s14;s15;s16;s3s17s18;s5s19;s16;s19;s21;s22s24;s5s23;s7;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s14;s15;s1;s17;s18;s22;s23;s24;s5;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2250482 0.1108461 0.0866436 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 110370 LenC2= 17979 LenP2D= 54429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.81D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1149.02756445340 -1149.15299532809 -0.125430874699 -1149.44375571410 -0.290760386004 -1149.46482313601 -0.021067421916 -1149.48742966341 -0.022606527399 -1149.48959255059 -0.002162887173 -1149.48967268944 -0.000080138855 -1149.48969497055 -0.000022281110 -1149.48999573138 -0.000300760826 -1149.48999556445 0.000000166932 -1149.48999635783 -0.000000793385 -1149.48999648199 -0.000000124160 -1149.48999652333 -0.000000041343 -1149.48999652525 -0.000000001913 -1149.48999652552 -0.000000000277 -1149.48999652558 -0.000000000058 -1149.48999653 16 1.143734188577e+03 -7.173666389597e+03 2.633101640961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207760020. IVT= 316822 IEndB= 316822 NGot= 2818572288 MDV= 1626144261 LenX= 1626144261 LenY= 1626046476 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207458480. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.02D+02 1.09D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.39D+02 2.39D+00. 156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 5.84D-01 8.00D-02. 156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.74D-04 1.16D-03. 95 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.91D-08 1.44D-05. 4 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.28D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 1.04D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 726 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.318 -6.182 266.908 -2.849 16.395 251.584 349.177 -9.585 475.356 -2.221 44.878 528.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6030.500S Wed Aug 9 09:03:17 2017 -18.79116 -18.78958 -18.74783 -14.04306 -13.97727 -9.96417 -9.95944 -9.94866 -9.94651 -9.93789 -9.93708 -9.93300 -9.91172 -9.90693 -9.90526 -9.90377 -9.90175 -9.90109 -9.90089 -9.89992 -9.89929 -9.89450 -9.89250 -9.88828 -9.87995 -9.87651 -0.96625 -0.96625 -0.91650 -0.89570 -0.82207 -0.77379 -0.76146 -0.71984 -0.71037 -0.69000 -0.67582 -0.67181 -0.66297 -0.64214 -0.61870 -0.61109 -0.60435 -0.56540 -0.55918 -0.54164 -0.53614 -0.53339 -0.52771 -0.49333 -0.48949 -0.48607 -0.45055 -0.44311 -0.43188 -0.42839 -0.42491 -0.42123 -0.41678 -0.40892 -0.40515 -0.39315 -0.38773 -0.38382 -0.37522 -0.37450 -0.37309 -0.36879 -0.36516 -0.35135 -0.34949 -0.34389 -0.33739 -0.32977 -0.32891 -0.32502 -0.31798 -0.31378 -0.31156 -0.30830 -0.30337 -0.29695 -0.28927 -0.28457 -0.28104 -0.27102 -0.26981 -0.26690 -0.22467 -0.22424 -0.21297 -0.19989 -0.19040 -0.17113 -0.16682 -0.03674 -0.03609 -0.02313 -0.00633 0.02612 0.03238 0.03416 0.05302 0.06354 0.07891 0.09118 0.09216 0.09744 0.10136 0.10843 0.11149 0.11441 0.11739 0.12227 0.12449 0.12869 0.13225 0.13788 0.14346 0.14408 0.14742 0.14952 0.15337 0.15688 0.15935 0.16208 0.16709 0.17123 0.17754 0.18068 0.18426 0.18745 0.19023 0.19306 0.19923 0.20084 0.20502 0.21217 0.21804 0.22413 0.23150 0.23233 0.23921 0.24338 0.24896 0.25216 0.26394 0.27312 0.27688 0.28960 0.29359 0.29458 0.29654 0.30444 0.30806 0.31695 0.31816 0.31882 0.32479 0.32717 0.33515 0.33633 0.34514 0.34623 0.35026 0.35296 0.35702 0.35842 0.36120 0.36530 0.37163 0.37343 0.37505 0.38447 0.39026 0.39145 0.39339 0.40395 0.40602 0.40817 0.41525 0.41677 0.42046 0.42546 0.43001 0.43424 0.43817 0.44301 0.44685 0.45379 0.45946 0.46365 0.46851 0.48000 0.48386 0.50444 0.50765 0.51267 0.52841 0.53256 0.53845 0.55180 0.55503 0.56424 0.56935 0.57561 0.57883 0.58875 0.60930 0.61964 0.62063 0.63630 0.64257 0.66041 0.66168 0.67250 0.68754 0.69698 0.69783 0.70869 0.71576 0.72695 0.73432 0.74220 0.76254 0.78315 0.79957 0.81818 0.82311 0.82546 0.84840 0.86692 0.87306 0.87863 0.88968 0.91395 0.92001 0.92243 0.93238 0.94293 0.95398 0.95721 0.95968 0.97028 0.99830 1.00295 1.00531 1.01718 1.02341 1.03896 1.04622 1.05399 1.06019 1.06255 1.08058 1.08622 1.11390 1.11695 1.13077 1.13891 1.14038 1.14871 1.15908 1.16773 1.18402 1.19532 1.20401 1.21618 1.22329 1.23306 1.27097 1.29992 1.31903 1.32768 1.33427 1.35673 1.37633 1.38671 1.44354 1.46188 1.47583 1.48546 1.57364 1.72029 1.74355 1.83159 22.28236 22.31675 22.48571 22.49241 22.51967 22.55434 22.56119 22.57843 22.59847 22.61557 22.63255 22.64229 22.65841 22.66271 22.67049 22.67632 22.70737 22.71647 22.73717 22.78734 22.79526 31.49355 31.54332 41.52113 41.52692 41.57571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N N 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 -0.449303 -0.317766 -0.437270 -0.355092 -0.412380 0.308720 -0.609909 -0.425866 -0.729824 -0.761301 -0.143393 0.507140 -0.306359 -0.370994 -0.376965 0.286736 -0.406133 -0.364921 0.111488 0.281961 0.256032 -0.398768 -0.377980 -0.380284 -0.200056 -0.232908 0.222719 0.219426 0.246697 0.223743 0.232880 0.240047 0.206510 0.218913 0.244447 0.203065 0.223117 0.210024 0.235396 0.230459 0.230961 0.236859 0.354099 0.216154 0.248115 0.245717 0.258555 0.228507 0.306000 0.218037 0.253549 0.351398 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.095204 -0.317766 -0.085872 -0.108395 -0.106380 0.308720 -0.167763 0.030757 -0.064353 -0.090673 0.066630 0.507140 0.159496 -0.140033 -0.140107 0.286736 -0.189979 -0.116806 0.111488 0.281961 0.256032 -0.153051 -0.119425 -0.151777 0.017981 0.020641 0.00000 5.91090797e-02 -9.70414608e-01 -3.47228189e-01 2.28317610e+02 -6.18188240e+00 2.66908398e+02 -2.84927267e+00 1.63954093e+01 2.51583926e+02 -4.0971 -0.0009 -0.0007 -0.0005 2.2236 6.2120 8.1055 16.9241 21.3733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8707 16.8619 21.2841 30.1717 37.4448 62.6596 73.6915 87.1951 105.3133 123.3319 164.3862 180.9338 185.1263 206.7784 214.2703 222.8049 233.6261 257.1505 264.7362 278.6332 288.7683 306.6770 317.0889 338.1235 351.2504 366.4111 394.6051 406.3884 415.0711 428.9759 437.3483 451.3477 474.5458 482.8980 502.7356 510.1902 517.3143 534.6997 568.3346 589.8784 591.7397 615.7816 619.0748 637.4383 645.8151 698.2024 719.7910 729.8702 745.0887 747.6504 774.9226 784.1341 808.6000 821.2385 829.7697 843.7157 845.6988 849.5246 860.1959 882.7683 889.9404 892.7088 905.3466 923.4720 930.3420 935.5307 941.8016 957.9386 965.1124 1002.0784 1005.0265 1006.5684 1026.7258 1063.1918 1070.5585 1078.6100 1082.2644 1100.4238 1110.3738 1127.0340 1130.0593 1144.1366 1168.5261 1180.8974 1181.5402 1186.8207 1210.4539 1218.4595 1221.3633 1230.3191 1236.2783 1246.4966 1251.2752 1276.8887 1280.9435 1306.4860 1322.3759 1328.0377 1342.3392 1352.5013 1361.8741 1372.7256 1375.1359 1376.7688 1387.6874 1390.1670 1421.7130 1425.3473 1452.0131 1452.1536 1457.3406 1461.1469 1463.9959 1468.1836 1481.8291 1483.4651 1490.0681 1497.2961 1503.9896 1507.9649 1596.0001 1596.2192 1626.4575 1627.9909 2933.1712 2969.6862 2973.5199 2982.4166 2988.8411 3026.1552 3047.4974 3054.3674 3057.0511 3060.9358 3066.0932 3078.4049 3096.2303 3107.3129 3126.9887 3132.8761 3136.5879 3154.0580 3168.1282 3171.5372 3219.7630 3245.5457 3416.3680 3524.6085 3581.8898 3614.2607 6.9597 4.8495 3.7027 4.7412 5.6142 5.9387 3.2062 5.4586 4.1808 3.9592 3.8859 5.1296 4.6182 2.0837 1.4989 4.0369 2.9319 1.8878 1.2573 4.0475 4.4677 2.8933 3.0199 4.2173 1.1342 2.3929 2.5131 2.6809 2.8974 2.5497 1.4223 2.5300 2.9901 3.9940 4.1055 3.0555 1.6016 2.2366 3.2430 3.5921 3.8254 5.4084 3.5086 6.6247 1.5853 3.7830 1.4911 4.9117 1.3020 3.0467 4.5943 3.4398 1.4233 4.6904 2.0582 2.6110 1.9595 2.0239 1.3478 1.8548 2.8290 2.7727 2.7979 1.3950 1.4425 1.8520 1.6091 1.6252 1.5554 1.6844 1.9727 1.8997 2.0206 1.8996 1.9919 2.0491 1.7623 2.9918 1.6964 1.4454 1.4856 1.3724 1.3976 1.1441 1.2836 2.2171 2.1756 2.0483 1.6789 1.9343 1.5991 2.8718 1.4081 2.1088 2.1817 1.4434 1.2788 1.3268 1.6615 1.4843 1.4181 1.2443 3.7517 1.4264 1.2723 4.7771 2.5917 2.7599 3.2531 1.2382 1.2967 1.0579 1.0996 1.0574 1.0840 1.0683 1.0841 2.6268 2.7203 4.5983 6.0785 6.3151 6.4340 8.5063 1.0685 1.0362 1.0375 1.0557 1.0596 1.0850 1.1014 1.0942 1.1064 1.0978 1.0982 1.0990 1.0987 1.0878 1.0896 1.0860 1.0955 1.0938 1.0953 1.0960 1.0908 1.1066 1.0740 1.0652 1.0660 1.0810 0.0003 0.0008 0.0010 0.0025 0.0046 0.0137 0.0103 0.0245 0.0273 0.0355 0.0619 0.0989 0.0933 0.0525 0.0405 0.1181 0.0943 0.0735 0.0519 0.1851 0.2195 0.1603 0.1789 0.2841 0.0824 0.1893 0.2306 0.2609 0.2941 0.2764 0.1603 0.3037 0.3967 0.5487 0.6114 0.4686 0.2525 0.3768 0.6172 0.7364 0.7892 1.2083 0.7923 1.5860 0.3896 1.0865 0.4552 1.5416 0.4259 1.0034 1.6255 1.2461 0.5483 1.8638 0.8349 1.0951 0.8257 0.8606 0.5876 0.8516 1.3201 1.3019 1.3512 0.7009 0.7356 0.9550 0.8409 0.8787 0.8536 0.9965 1.1740 1.1340 1.2550 1.2651 1.3451 1.4046 1.2162 2.1345 1.2323 1.0817 1.1177 1.0585 1.1244 0.9400 1.0558 1.8400 1.8781 1.7917 1.4756 1.7251 1.4400 2.6289 1.2989 2.0258 2.1091 1.4516 1.3175 1.3788 1.7640 1.5997 1.5497 1.3814 4.1800 1.5930 1.4435 5.4394 3.0864 3.3035 4.0410 1.5384 1.6226 1.3307 1.3885 1.3429 1.4024 1.3852 1.4182 3.4698 3.6254 6.1607 9.1225 9.4801 10.0281 13.2830 5.4164 5.3842 5.4045 5.5327 5.5768 5.8543 6.0267 6.0141 6.0923 6.0601 6.0827 6.1362 6.2056 6.1882 6.2775 6.2803 6.3501 6.4108 6.4772 6.4951 6.6625 6.8680 7.3853 7.7962 8.0578 8.3196 0.1625 0.1608 0.7332 0.6495 0.5675 0.2474 0.6127 0.4955 2.8853 0.6944 7.2653 0.4652 5.7388 3.5254 0.6731 6.4878 1.9708 0.6776 0.4468 1.8944 1.9540 6.1167 6.1331 1.0065 138.9713 0.5485 4.7763 7.3320 2.0911 1.5657 109.2018 58.0638 6.8559 3.0071 28.4903 14.7405 74.2979 11.8925 16.3086 1.8285 12.5711 0.9814 3.8444 0.7253 66.7435 2.4707 0.6393 7.3381 195.0933 10.2316 12.8859 3.3772 23.7429 4.1643 14.9544 24.0239 9.8524 13.1197 3.8957 1.2531 2.6504 17.6655 14.8413 0.4581 1.6432 3.4508 9.2079 0.2507 0.5748 40.2376 10.2844 5.0428 74.2423 11.8555 55.7171 100.1498 3.0648 50.2437 76.4068 18.3377 12.8171 219.3802 81.1180 3.4577 9.9046 27.5728 16.1151 11.3450 12.0664 152.8598 7.4509 26.6530 11.8061 2.7510 24.7455 14.9054 24.1500 1.2544 27.3088 24.3235 2.7063 35.4628 35.1604 52.5380 23.7198 12.3038 6.7514 12.6755 77.5902 2.6150 32.2068 2.5353 3.5984 1.2583 13.1204 7.3835 13.9256 63.0203 104.0613 0.9770 69.3500 19.0284 29.6246 15.3937 56.4282 29.1882 34.9324 25.3501 31.0691 28.2676 6.8152 20.5006 31.6985 17.9786 69.8012 33.9400 32.6154 20.2227 17.0307 3.5424 13.4803 26.9363 6.8326 12.6678 0.2154 3.6826 2.8561 19.2864 37.2519 62.2081 8 8 8 7 7 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 0.03 -0.06 -0.01 -0.02 -0.04 0.00 0.21 0.10 0.00 0.02 -0.06 0.01 -0.25 0.04 -0.01 0.04 -0.02 0.00 0.09 -0.04 0.00 0.02 -0.08 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.03 -0.06 0.00 0.12 0.00 0.00 0.01 -0.05 0.00 0.14 0.01 0.00 0.13 0.02 0.00 -0.08 -0.02 0.00 0.17 0.05 0.00 0.16 0.06 0.00 -0.13 0.00 0.00 0.18 0.07 0.00 -0.20 0.03 0.00 -0.08 -0.01 0.00 -0.15 0.00 0.00 -0.20 0.04 0.00 -0.14 0.02 0.00 -0.22 0.03 -0.01 0.09 -0.05 0.00 0.10 -0.06 0.00 0.00 -0.05 0.01 0.02 -0.09 0.03 0.03 -0.10 -0.01 0.05 0.03 0.00 0.00 0.01 0.00 0.04 -0.02 0.00 0.05 0.03 0.00 0.00 0.01 0.01 0.04 -0.01 0.00 0.04 -0.06 -0.01 0.01 -0.07 0.00 0.02 -0.03 0.01 0.13 0.00 0.00 0.11 0.01 0.00 0.01 -0.06 0.01 0.19 0.06 0.00 0.17 0.07 0.00 -0.03 -0.03 0.00 -0.12 -0.02 0.00 -0.25 0.06 -0.01 -0.30 0.07 -0.01 -0.14 0.02 0.00 -0.25 0.04 -0.01 0.22 0.11 0.00 -0.04 0.00 0.07 0.01 -0.01 0.01 -0.04 -0.02 0.12 0.02 0.04 -0.05 -0.10 0.04 -0.07 0.01 0.03 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