Gaussian 09 GINC-KIMIK2075 CBGUSER 000214324 EM64L-G09RevD.01 25-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 310.2408999999998 0 1 AuxInfo=1/0/N:15,20,11,25,23,24,17,13,21,22,18,8,5,7,10,14,12,6,9,19,16,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:54OONCCCCCC3CCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s9;s9;s1s10;s11;s2s12;s13;s16s17;s1;s2;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2445.inp" -scrdir="/scratch/" chk=000214324.chk nprocshared=4 mem=3GB #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 000214324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 14 19 16 20 6 7 10 5 6 8 9 7 26 27 28 29 30 31 11 32 33 12 13 14 34 35 15 36 37 16 38 17 39 40 41 42 43 44 18 18 45 46 21 22 47 48 49 23 50 24 51 25 52 25 53 54 1.4653 1.3755 1.3796 1.4467 1.4975 1.4997 1.4983 1.5608 1.562 1.5476 1.5265 1.5405 1.1006 1.1041 1.1112 1.1117 1.1119 1.1043 1.5349 1.1076 1.107 1.4098 1.3977 1.5319 1.1116 1.116 1.5269 1.1095 1.1073 1.3961 1.0838 1.4025 1.0965 1.1048 1.1018 1.0962 1.0957 1.0956 1.4109 1.389 1.0906 1.0857 1.4002 1.4114 1.0978 1.0935 1.0937 1.4001 1.0835 1.3905 1.0865 1.3955 1.0901 1.4037 1.0901 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 6 6 7 5 5 5 6 6 8 4 4 4 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 4 4 4 11 11 32 4 4 12 3 3 3 14 14 34 8 8 8 15 15 36 9 9 16 9 9 17 1 1 1 10 10 40 11 11 11 42 42 43 2 2 12 13 13 18 16 16 17 1 1 21 2 2 2 47 47 48 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 20 7 10 10 6 8 9 8 9 9 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 11 32 33 32 33 33 12 13 13 14 34 35 34 35 35 15 36 37 36 37 37 16 38 38 17 39 39 10 40 41 40 41 41 42 43 44 43 44 44 12 18 18 18 45 45 17 46 46 21 22 22 47 48 49 48 49 49 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 118.3897 118.0191 104.9016 112.2334 112.1248 103.9279 110.6489 108.8534 109.6023 114.1934 109.4948 106.5455 111.7422 110.9748 111.1796 110.5178 105.9531 109.2051 106.2548 111.6262 110.5552 112.6698 106.3109 108.1397 106.3419 112.3651 110.8552 112.1929 106.8058 113.0151 109.1951 109.7457 109.8055 109.2631 105.5458 118.3236 122.4342 119.2412 109.0758 108.7228 113.5279 109.1012 109.4965 106.8206 111.5665 109.7382 110.2626 109.7923 109.7119 105.597 118.9815 119.8445 121.1729 120.805 120.2625 118.9312 103.3612 108.7868 108.0745 112.9264 112.3267 110.9323 111.013 111.7248 111.6874 107.3645 107.3178 107.5008 125.4125 112.3762 122.2111 120.8983 119.3959 119.7057 117.8623 119.8233 122.3144 125.3196 112.8075 121.8728 101.8203 110.3325 110.3561 110.9916 110.9745 111.9322 118.2263 121.8232 119.9505 118.49 119.6692 121.8408 120.8771 119.2296 119.8933 120.6119 119.696 119.6921 119.9219 120.2234 119.8547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 14 14 20 20 16 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 4 4 13 13 4 4 12 12 3 3 3 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 38 38 9 9 39 39 2 2 12 12 13 13 45 45 1 1 22 22 1 1 21 21 19 19 50 50 19 19 51 51 21 21 52 52 22 22 53 53 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 19 19 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 40 41 21 22 12 18 47 48 49 4 28 29 4 28 29 5 30 31 5 30 31 14 34 35 14 34 35 7 26 27 7 26 27 7 26 27 3 28 29 3 28 29 3 28 29 11 32 33 11 32 33 11 32 33 12 13 12 13 12 13 3 30 31 3 30 31 3 30 31 15 36 37 15 36 37 15 36 37 16 38 16 38 17 39 17 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 2 18 2 18 18 45 18 45 17 46 17 46 16 46 16 46 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 54 178.3127 58.0667 -62.4624 1.018 -179.0924 1.0541 -179.1127 179.3985 -62.7059 61.5124 -25.9896 93.275 -151.2392 96.0033 -144.732 -29.2463 26.9179 -92.1903 151.2932 -95.1458 145.746 29.2296 75.5284 -165.6031 -46.8646 -166.6909 -47.8224 70.9162 1.794 123.4111 -118.5687 -115.7763 5.8408 123.861 123.857 -114.5259 3.4943 14.9007 -101.6621 139.5424 133.1944 16.6316 -102.1639 -103.5507 139.8865 21.091 -178.3762 59.0975 -56.1469 67.5911 -54.9352 -170.1796 -58.3931 179.0806 63.8362 61.8389 -117.7904 177.4496 -2.1797 -59.2374 121.1333 -17.8225 98.3869 -142.3008 -139.7963 -23.5869 95.7254 102.834 -140.9566 -21.6443 -178.0922 59.9937 -55.9161 -55.907 -177.8211 66.2691 59.4089 -62.5052 -178.415 -179.7021 0.673 -0.0607 -179.6856 179.4725 -0.11 -0.1535 -179.736 -97.0469 20.331 146.7042 144.3209 -98.3012 28.072 27.7393 145.1172 -88.5096 -179.793 60.3914 -60.0617 -57.9101 -177.7257 61.8212 57.7146 -62.101 177.4459 -179.9501 0.2322 -0.3303 179.8519 0.2052 -179.6627 179.7932 -0.0747 179.9782 -0.0111 -0.1825 179.8283 -0.0377 179.9513 179.8298 -0.1813 179.8532 -0.253 -0.027 179.8669 -179.8545 0.1178 0.0394 -179.9883 -0.0043 179.986 -179.9002 0.0901 -0.0206 -179.9928 -179.9923 0.0356 0.0224 -179.9977 -179.9678 0.0121 -0.0095 -179.9895 179.9626 -0.0174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 18742 LenP2D= 57363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.58D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00296 0.00308 0.00406 0.00431 0.00605 0.00655 0.00737 0.00907 0.01072 0.01526 0.01856 0.01969 0.02000 0.02009 0.02034 0.02043 0.02064 0.02072 0.02075 0.02088 0.02089 0.02098 0.02107 0.02117 0.02125 0.02134 0.02144 0.02152 0.02156 0.02327 0.02405 0.03485 0.03573 0.03997 0.04579 0.04649 0.04786 0.04826 0.05012 0.05222 0.05408 0.05496 0.05532 0.05545 0.05592 0.05818 0.06086 0.06343 0.06737 0.06979 0.07330 0.08301 0.08525 0.08649 0.09011 0.09170 0.09763 0.09920 0.10092 0.10590 0.11090 0.12178 0.12428 0.12980 0.13562 0.13818 0.15292 0.15867 0.15959 0.15987 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16008 0.16012 0.16034 0.16155 0.16274 0.17428 0.19716 0.21882 0.21919 0.22000 0.22008 0.22100 0.22326 0.22966 0.23483 0.23576 0.24160 0.24989 0.25024 0.25163 0.25512 0.26053 0.26291 0.27826 0.28255 0.29008 0.29536 0.29957 0.30577 0.31078 0.31658 0.32097 0.32189 0.32406 0.32499 0.32550 0.32665 0.32742 0.32851 0.32923 0.33052 0.33167 0.33242 0.33331 0.33537 0.33622 0.33890 0.33947 0.34115 0.34127 0.34171 0.34294 0.34404 0.34749 0.34799 0.34807 0.35120 0.35239 0.35292 0.35477 0.35581 0.36647 0.37959 0.39032 0.41028 0.41438 0.41562 0.41695 0.44496 0.44783 0.45269 0.45620 0.45845 0.46048 0.46895 0.47078 0.48840 0.49755 RFO step: Lambda=-2.95894150D-08. 1 2 0.00104911 0.00000042 0.00000029 0.00000027 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 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 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 2.79399 2.65608 2.66041 2.76428 2.81936 2.81541 2.80576 2.99258 2.99649 2.95765 2.92466 2.94784 2.08955 2.08708 2.09325 2.07422 2.09425 2.08612 2.92126 2.09931 2.09526 2.69384 2.67567 2.89383 2.09202 2.10620 2.91751 2.09220 2.09401 2.66949 2.06881 2.68025 2.06543 2.09313 2.09781 2.08904 2.09146 2.09153 2.67863 2.65492 2.07121 2.06749 2.67880 2.67964 2.07897 2.09390 2.09378 2.67377 2.06673 2.66146 2.06907 2.66778 2.07123 2.67813 2.07074 2.06913 2.05784 2.05302 1.79439 2.02354 1.99861 1.78495 1.92234 1.91799 1.90194 2.01513 1.91703 1.83098 1.94708 1.92317 1.95462 1.92726 1.88122 1.89533 1.87064 1.92959 1.88084 2.00848 1.87356 1.85421 1.88887 1.93938 1.91875 1.97911 1.88198 2.00357 1.88518 1.91495 1.90694 1.89407 1.85333 2.05538 2.16585 2.06182 1.96849 1.86896 1.99321 1.85872 1.89671 1.87019 1.95973 1.90545 1.91514 1.91553 1.90868 1.85645 2.11146 2.07820 2.09349 2.10309 2.11019 2.06977 1.89604 1.91698 1.89577 1.91062 1.92504 1.91919 1.94395 1.94005 1.93742 1.88130 1.88006 1.87823 2.17208 2.00817 2.10294 2.11599 2.08343 2.08375 2.07104 2.07934 2.13279 2.17034 2.01368 2.09916 1.83567 1.94635 1.94521 1.91259 1.91315 1.90948 2.08073 2.11543 2.08703 2.09039 2.07414 2.11866 2.11069 2.07859 2.09390 2.10384 2.08356 2.09578 2.08156 2.10099 2.10063 3.13865 1.04934 -1.05025 -0.01634 3.12456 0.01116 -3.13294 3.13311 -1.07833 1.06130 -0.61119 1.41626 -2.83021 1.58295 -2.67279 -0.63607 0.68901 -1.37083 2.84917 -1.52119 2.70215 0.63897 1.40093 -2.84322 -0.77584 -2.79615 -0.75711 1.31027 0.12814 2.24795 -1.94634 -1.89177 0.22804 2.31694 2.27714 -1.88624 0.20266 0.29170 -1.72915 2.46473 2.32637 0.30552 -1.78379 -1.79027 2.47206 0.38275 3.06431 0.93220 -1.08084 1.11938 -1.01273 -3.02577 -1.10403 3.04706 1.03402 1.09399 -2.02933 3.10107 -0.02224 -1.02348 2.13639 -0.50937 1.53058 -2.64454 -2.62423 -0.58428 1.52378 1.56235 -2.68089 -0.57282 -3.13423 1.02052 -1.00771 -1.01395 3.14080 1.11257 0.99969 -1.12874 3.12621 -3.13192 0.00040 -0.00749 3.12483 3.13040 0.00692 0.00715 -3.11633 -1.36283 0.73044 2.84437 2.87526 -1.31466 0.79927 0.86573 2.95900 -1.21026 3.14155 1.04328 -1.04673 -1.01896 -3.11723 1.07596 1.01135 -1.08692 3.10626 3.14039 0.00143 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0.00007 0.00005 0.00004 0.00005 0.00003 0.00009 0.00005 0.00009 0.00006 -0.00004 0.00004 -0.00014 -0.00007 0.00002 -0.00009 0.00006 -0.00005 -0.00007 0.00005 -0.00014 -0.00003 -0.00007 0.00003 0.00007 0.00017 0.00006 0.00008 -0.00007 -0.00005 -0.00002 0.00000 -0.00012 -0.00010 0.00000 0.00002 -0.00001 0.00001 -0.00005 -0.00001 -0.00006 -0.00003 0.00005 0.00002 0.00003 0.00000 2.79404 2.65607 2.66039 2.76429 2.81921 2.81531 2.80564 2.99258 2.99654 2.95762 2.92467 2.94784 2.08955 2.08712 2.09327 2.07423 2.09428 2.08612 2.92128 2.09930 2.09527 2.69388 2.67569 2.89382 2.09201 2.10622 2.91751 2.09219 2.09403 2.66948 2.06882 2.68025 2.06542 2.09309 2.09783 2.08905 2.09147 2.09154 2.67863 2.65494 2.07121 2.06749 2.67880 2.67965 2.07897 2.09390 2.09379 2.67379 2.06674 2.66148 2.06907 2.66779 2.07124 2.67815 2.07075 2.06914 2.05783 2.05299 1.79453 2.02344 1.99881 1.78494 1.92235 1.91794 1.90189 2.01516 1.91709 1.83100 1.94720 1.92312 1.95472 1.92709 1.88119 1.89533 1.87077 1.92957 1.88087 2.00846 1.87345 1.85419 1.88887 1.93951 1.91871 1.97908 1.88193 2.00359 1.88519 1.91498 1.90687 1.89409 1.85331 2.05539 2.16588 2.06177 1.96840 1.86903 1.99318 1.85893 1.89655 1.87023 1.95975 1.90547 1.91511 1.91554 1.90867 1.85644 2.11148 2.07816 2.09350 2.10312 2.11015 2.06978 1.89590 1.91694 1.89583 1.91070 1.92501 1.91926 1.94395 1.94006 1.93743 1.88129 1.88005 1.87824 2.17205 2.00820 2.10294 2.11599 2.08344 2.08375 2.07104 2.07933 2.13281 2.17029 2.01370 2.09919 1.83568 1.94634 1.94521 1.91259 1.91314 1.90950 2.08072 2.11540 2.08706 2.09037 2.07416 2.11866 2.11068 2.07862 2.09389 2.10384 2.08357 2.09578 2.08157 2.10098 2.10064 3.13802 1.04873 -1.05096 -0.01564 3.12512 0.01089 -3.13318 3.13337 -1.07807 1.06156 -0.61100 1.41656 -2.82997 1.58344 -2.67219 -0.63553 0.68888 -1.37091 2.84907 -1.52143 2.70196 0.63877 1.40098 -2.84292 -0.77546 -2.79582 -0.75653 1.31093 0.12822 2.24823 -1.94604 -1.89164 0.22837 2.31728 2.27722 -1.88595 0.20296 0.29152 -1.72952 2.46449 2.32617 0.30514 -1.78404 -1.79041 2.47174 0.38256 3.06431 0.93228 -1.08076 1.11941 -1.01263 -3.02566 -1.10404 3.04711 1.03408 1.09370 -2.02935 3.10076 -0.02228 -1.02379 2.13636 -0.50931 1.53061 -2.64461 -2.62439 -0.58446 1.52350 1.56228 -2.68098 -0.57302 -3.13411 1.02061 -1.00760 -1.01386 3.14086 1.11265 0.99974 -1.12873 3.12625 -3.13182 0.00050 -0.00764 3.12467 3.13027 0.00690 0.00729 -3.11608 -1.36283 0.73035 2.84439 2.87508 -1.31492 0.79912 0.86549 2.95867 -1.21048 3.14157 1.04331 -1.04671 -1.01889 -3.11715 1.07601 1.01139 -1.08686 3.10630 3.14048 0.00148 0.00825 -3.13075 -0.00082 -3.13816 3.12297 -0.01438 -3.13414 0.00264 0.00509 -3.14132 -0.00544 3.14112 3.13190 -0.00472 3.14035 -0.00489 -0.00037 3.13758 -3.14057 0.00149 0.00022 -3.14091 0.00014 3.14051 -3.13786 0.00250 0.00015 -3.14114 3.14126 -0.00003 0.00022 3.14105 -3.14013 0.00070 -0.00037 -3.14120 3.14092 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.004833 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.934693e-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 R55 R56 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 14 19 16 20 6 7 10 5 6 8 9 7 26 27 28 29 30 31 11 32 33 12 13 14 34 35 15 36 37 16 38 17 39 40 41 42 43 44 18 18 45 46 21 22 47 48 49 23 50 24 51 25 52 25 53 54 1.4785 1.4055 1.4078 1.4628 1.4919 1.4898 1.4847 1.5836 1.5857 1.5651 1.5477 1.5599 1.1057 1.1044 1.1077 1.0976 1.1082 1.1039 1.5459 1.1109 1.1088 1.4255 1.4159 1.5314 1.107 1.1146 1.5439 1.1071 1.1081 1.4126 1.0948 1.4183 1.093 1.1076 1.1101 1.1055 1.1068 1.1068 1.4175 1.4049 1.096 1.0941 1.4176 1.418 1.1001 1.108 1.108 1.4149 1.0937 1.4084 1.0949 1.4117 1.096 1.4172 1.0958 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 6 6 7 5 5 5 6 6 8 4 4 4 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 4 4 4 11 11 32 4 4 12 3 3 3 14 14 34 8 8 8 15 15 36 9 9 16 9 9 17 1 1 1 10 10 40 11 11 11 42 42 43 2 2 12 13 13 18 16 16 17 1 1 21 2 2 2 47 47 48 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 19 20 7 10 10 6 8 9 8 9 9 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 11 32 33 32 33 33 12 13 13 14 34 35 34 35 35 15 36 37 36 37 37 16 38 38 17 39 39 10 40 41 40 41 41 42 43 44 43 44 44 12 18 18 18 45 45 17 46 46 21 22 22 47 48 49 48 49 49 23 50 50 24 51 51 25 52 52 25 53 53 24 54 54 117.9053 117.6295 102.8111 115.94 114.5118 102.2699 110.1421 109.8928 108.9731 115.4586 109.8375 104.9076 111.5595 110.1893 111.9912 110.4239 107.7861 108.5944 107.1795 110.5574 107.7639 115.0776 107.3468 106.2386 108.224 111.1184 109.936 113.3945 107.8294 114.7961 108.0128 109.7186 109.2595 108.5221 106.1882 117.7645 124.0943 118.1333 112.7862 107.0835 114.2023 106.4968 108.6737 107.1543 112.2844 109.1742 109.7293 109.7519 109.3593 106.3669 120.9777 119.0722 119.9479 120.4979 120.9051 118.5891 108.6353 109.8346 108.6195 109.4706 110.2968 109.9614 111.3804 111.1566 111.0063 107.7908 107.7194 107.6148 124.4511 115.0595 120.4893 121.2376 119.3718 119.3902 118.6621 119.1374 122.1999 124.3514 115.3755 120.2731 105.1763 111.5174 111.4526 109.5835 109.6157 109.4053 119.2168 121.205 119.5779 119.7706 118.8394 121.39 120.9337 119.0946 119.9716 120.5411 119.3794 120.0795 119.2646 120.3781 120.3573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 14 14 20 20 16 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 8 8 4 4 4 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 4 4 13 13 4 4 12 12 3 3 3 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 38 38 9 9 39 39 2 2 12 12 13 13 45 45 1 1 22 22 1 1 21 21 19 19 50 50 19 19 51 51 21 21 52 52 22 22 53 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 14 14 14 19 19 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 40 41 21 22 12 18 47 48 49 4 28 29 4 28 29 5 30 31 5 30 31 14 34 35 14 34 35 7 26 27 7 26 27 7 26 27 3 28 29 3 28 29 3 28 29 11 32 33 11 32 33 11 32 33 12 13 12 13 12 13 3 30 31 3 30 31 3 30 31 15 36 37 15 36 37 15 36 37 16 38 16 38 17 39 17 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 2 18 2 18 18 45 18 45 17 46 17 46 16 46 16 46 23 50 23 50 24 51 24 51 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 179.8313 60.1227 -60.1746 -0.936 179.0239 0.6395 -179.5043 179.5142 -61.7839 60.8078 -35.0185 81.1455 -162.1591 90.6965 -153.1395 -36.4441 39.4776 -78.543 163.2455 -87.1576 154.8218 36.6102 80.2673 -162.9046 -44.4522 -160.2076 -43.3794 75.073 7.3418 128.7978 -111.517 -108.3906 13.0655 132.7507 130.4703 -108.0737 11.6116 16.7133 -99.0732 141.2184 133.2913 17.5048 -102.2036 -102.5752 141.6384 21.9299 175.5718 53.4113 -61.9274 64.1356 -58.0249 -173.3636 -63.2561 174.5834 59.2448 62.6808 -116.2721 177.6784 -1.2744 -58.6411 122.4061 -29.1848 87.6958 -151.521 -150.3574 -33.4768 87.3064 89.5159 -153.6035 -32.8203 -179.5781 58.4717 -57.7375 -58.0952 179.9546 63.7454 57.2779 -64.6723 179.1185 -179.4456 0.0228 -0.4289 179.0395 179.3588 0.3966 0.4096 -178.5527 -78.0843 41.8511 162.9703 164.7401 -75.3246 45.7947 49.6026 169.538 -69.3428 179.9973 59.7755 -59.973 -58.382 -178.6039 61.6477 57.9461 -62.2758 177.9758 179.9308 0.082 0.4671 -179.3818 -0.0449 -179.8059 178.9411 -0.82 -179.5741 0.1565 0.2883 -179.9811 -0.308 179.9701 179.4531 -0.2688 179.9329 -0.2817 -0.0251 179.7602 -179.9453 0.0808 0.0164 -179.9575 0.0092 179.9381 -179.7797 0.1493 0.0085 -179.9754 179.9817 -0.0022 0.0152 179.9696 -179.9131 0.0413 -0.0242 -179.9786 179.9597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:15,20,11,25,23,24,17,13,21,22,18,8,5,7,10,14,12,6,9,19,16,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:54OONCCCCCC3CCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s9;s9;s1s10;s11;s2s12;s13;s16s17;s1;s2;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2962847 0.1263943 0.1131609 -9.94809 -9.94403 -9.91722 -9.91024 -9.90564 -9.90275 -9.90176 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0.10134 -0.00648 0.01699 0.02007 -0.00527 0.00384 -0.02058 -0.00337 0.00618 -0.00646 0.00216 0.00173 0.00873 0.00240 -0.00078 -0.05026 0.00248 0.00568 0.00363 -0.03796 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.8625 0.1659 2.0057 2.1896 -131.1643 -155.4376 -146.4334 -1.9487 -5.5708 -4.9160 13.1808 -11.0925 -2.0883 -1.9487 -5.5708 -4.9160 -88.0764 101.9344 -18.4981 -21.1122 31.1981 29.0854 -0.6051 20.3279 18.1109 -6.9949 -7837.4328 -2212.9365 -2958.6082 193.5641 437.2087 21.9002 -227.0526 364.9028 -231.4333 -1977.1819 -1983.7178 -847.2279 -178.1890 204.6909 2.2029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:15,20,11,25,23,24,17,13,21,22,18,8,5,7,10,14,12,6,9,19,16,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:54OONCCCCCC3CCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s9;s9;s1s10;s11;s2s12;s13;s16s17;s1;s2;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3048990 0.1119459 0.1030877 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 299 299 299 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 109423 LenC2= 18422 LenP2D= 56073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.18D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 295 296 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.02341757754 -1059.16775151961 -0.144333942072 -1059.42641741286 -0.258665893246 -1059.43642663965 -0.010009226792 -1059.45447482927 -0.018048189624 -1059.45525652766 -0.000781698387 -1059.45529462458 -0.000038096923 -1059.45531001152 -0.000015386934 -1059.45520130839 0.000108703126 -1059.45521067632 -0.000009367933 -1059.45520805823 0.000002618096 -1059.45521125332 -0.000003195093 -1059.45521133327 -0.000000079952 -1059.45521133438 -0.000000001112 -1059.45521133451 -0.000000000128 -1059.45521133456 -0.000000000044 -1059.45521133 16 1.054974412409e+03 -6.915564457593e+03 2.576172621091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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. -3.39324130e-01 6.52741043e-02 7.89120614e-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 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 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 -0.004540724 -0.002239055 0.004601285 -0.009207089 -0.005671212 -0.006103613 -0.004053675 -0.019038915 -0.003846604 -0.001121261 0.000995754 0.003474248 -0.005626192 -0.006642299 0.004324079 0.008872229 0.009776781 0.001277437 0.006969733 0.012157989 0.010627585 -0.001731217 0.001198758 -0.000535646 0.003814861 0.004546415 0.003407425 0.004439229 0.002982834 0.013420032 0.000412015 -0.001529811 -0.003073409 0.000522979 -0.000186164 -0.001004941 0.013366470 0.003773793 -0.000353897 -0.007636532 -0.007509544 -0.005977510 0.000959299 0.003739159 -0.004101963 0.001032727 -0.006766294 -0.009643920 0.007210683 -0.003798270 -0.007375357 0.002453729 0.000964071 0.000723512 -0.007698475 -0.000560682 -0.008976938 -0.003584334 -0.007941041 -0.010477212 0.001094525 -0.000184155 0.003662422 0.002747141 0.000391852 0.000186901 0.010421842 0.001704065 0.002255213 -0.002383552 0.001132847 -0.011842298 0.006537506 0.002349830 -0.007656675 -0.002084356 0.003137601 0.001643165 0.000997633 -0.000096434 -0.001700771 -0.004749298 -0.000667469 -0.001523651 -0.001026605 0.002042038 0.010896696 -0.003227959 -0.001526082 -0.000824603 0.003645514 -0.000007321 -0.001255284 0.001570380 0.000466185 0.001146978 -0.001555350 0.000249787 -0.001313189 -0.000875589 0.004865844 -0.000593712 0.003843616 0.000468972 0.000421329 -0.000115922 0.000431847 0.001924504 0.000711007 0.000379234 0.001147966 -0.005429818 0.001620322 0.004505380 -0.004933267 -0.003873747 -0.002376351 -0.001491479 -0.001137772 0.006149628 0.003772355 -0.002403654 0.002558320 0.000787282 0.003832812 -0.005362476 0.002143496 0.003612142 0.005788922 -0.007026022 -0.001739381 0.000700319 0.002768908 -0.001619364 -0.002664614 -0.003063004 -0.002829007 -0.003321835 -0.006269568 0.002452260 0.004940599 -0.002031016 -0.000442644 0.009542796 -0.003328616 0.008405194 0.003201079 0.001480410 -0.000657859 0.006649267 -0.004631044 -0.000965449 -0.000254284 0.003918919 0.000679327 0.000898433 -0.001237423 0.000294324 -0.003853654 0.004164900 0.001381585 -0.004061114 0.019038915 0.004863174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.47216060544 -1059.47218694703 -0.000026341590 -1059.47218700934 -0.000000062305 -1059.47218703562 -0.000000026283 -1059.47218706925 -0.000000033631 -1059.47218707068 -0.000000001428 -1059.47218707073 -0.000000000053 -1059.47218707079 -0.000000000057 -1059.47218707 8 1.053958781669e+03 -6.819317838521e+03 2.528649017517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 402653184 MDV= 402458051 LenX= 402458051 LenY= 402362746 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789296 -18.786093 -13.982933 -9.962636 -9.956210 -9.950807 -9.947501 -9.922885 -9.914460 -9.910730 -9.907783 -9.906932 -9.905828 -9.904551 -9.902357 -9.901286 -9.899126 -9.897761 -9.894762 -9.893089 -9.888304 -9.887711 -9.885526 -9.882540 -9.876966 -0.963952 -0.960880 -0.842522 -0.771651 -0.769738 -0.732205 -0.702210 -0.685229 -0.675905 -0.672327 -0.664292 -0.647414 -0.646121 -0.622413 -0.597663 -0.578129 -0.549378 -0.543094 -0.535023 -0.527983 -0.518446 -0.506073 -0.488033 -0.482628 -0.464219 -0.442998 -0.437441 -0.428003 -0.421006 -0.415755 -0.411867 -0.408433 -0.405838 -0.398191 -0.392201 -0.386896 -0.379464 -0.375549 -0.371288 -0.361601 -0.358063 -0.353148 -0.348969 -0.340837 -0.331614 -0.328867 -0.323723 -0.320700 -0.318559 -0.311710 -0.309453 -0.305904 -0.302272 -0.297434 -0.292384 -0.278648 -0.275581 -0.275452 -0.272049 -0.265364 -0.261530 -0.258515 -0.225151 -0.211540 -0.191755 -0.185428 -0.160508 -0.036597 -0.031382 -0.024060 -0.016932 0.047788 0.049824 0.075839 0.079508 0.087246 0.091966 0.093843 0.095839 0.099414 0.103427 0.105463 0.109348 0.114428 0.116081 0.121949 0.132213 0.133172 0.135676 0.137961 0.143353 0.147053 0.150665 0.157624 0.158294 0.162654 0.166138 0.170009 0.173495 0.174940 0.179244 0.183136 0.184985 0.187053 0.187639 0.190262 0.191402 0.202365 0.209713 0.214739 0.217749 0.220184 0.229801 0.231312 0.232170 0.235862 0.237476 0.246397 0.247741 0.251259 0.258092 0.265476 0.271129 0.276930 0.277601 0.281709 0.286275 0.290419 0.294467 0.297630 0.309679 0.311678 0.317577 0.319359 0.324931 0.330516 0.336627 0.344738 0.354053 0.355016 0.356690 0.359019 0.366408 0.368172 0.371861 0.377979 0.379947 0.386042 0.387508 0.390269 0.401590 0.403315 0.407293 0.410418 0.413574 0.416604 0.422547 0.424182 0.427973 0.431085 0.437535 0.440182 0.443873 0.451569 0.453352 0.462132 0.472606 0.478437 0.480735 0.487470 0.492161 0.502556 0.508996 0.524379 0.533921 0.545396 0.548838 0.562904 0.566472 0.587311 0.603598 0.610327 0.616610 0.623047 0.628183 0.640819 0.648534 0.658208 0.668197 0.675825 0.684605 0.707849 0.713843 0.731835 0.743094 0.767392 0.791008 0.808273 0.810391 0.825728 0.847874 0.860210 0.871955 0.878873 0.893643 0.897280 0.911264 0.916883 0.929706 0.939923 0.947031 0.960413 0.964678 0.977700 0.993432 0.999919 1.009613 1.025920 1.027343 1.042812 1.046739 1.051638 1.060405 1.067995 1.073975 1.091465 1.096224 1.105166 1.111234 1.113754 1.122928 1.135728 1.148878 1.165010 1.167471 1.169132 1.178014 1.199421 1.207749 1.220606 1.234490 1.246522 1.251749 1.293778 1.300415 1.336171 1.342856 1.350840 1.361993 1.427481 1.436201 1.486716 1.495821 1.533138 1.577246 1.605158 1.799935 1.827989 22.281433 22.343039 22.510477 22.516529 22.531312 22.540822 22.555619 22.565603 22.575587 22.596179 22.632589 22.640673 22.649754 22.670095 22.675459 22.676001 22.698761 22.702975 22.730570 22.754180 22.774114 22.813767 31.556330 41.566235 41.573098 29.116015 29.116528 22.048944 15.957163 15.956341 15.958249 15.958366 15.956945 15.957734 15.958748 15.954990 15.956060 15.956257 15.955005 15.956191 15.954695 15.956252 15.955512 15.952964 15.954427 15.956719 15.957208 15.953604 15.958289 15.957649 2.523042 2.537856 1.656418 1.519973 1.528944 1.441748 1.509904 1.509812 1.601054 1.641191 1.661731 1.485771 1.600473 1.630999 1.503776 1.497522 1.470390 1.475477 1.534746 1.517787 1.380863 1.441457 1.407448 1.261385 1.212378 1.194367 1.302119 1.339362 1.272153 1.310759 1.122349 1.157222 1.180710 1.193500 1.222713 1.230604 1.221639 1.204366 1.258161 1.315686 1.170581 1.168780 1.311640 1.168178 1.157888 1.278043 1.188702 1.355168 1.347584 1.227711 1.380855 1.416053 1.414475 1.279701 1.506883 1.552714 1.626248 1.617791 1.502063 1.403563 1.581436 1.469010 1.132172 1.225433 1.673636 1.654405 1.769972 1.368921 1.401803 1.578075 1.587694 1.861299 1.924465 1.152054 1.183645 1.243463 1.267961 1.388803 1.137108 1.358714 1.569347 1.229448 1.429853 1.295029 1.340922 1.327914 1.294969 1.166939 1.149942 1.331054 1.171253 1.247924 1.266803 1.360465 1.343978 1.444002 1.372899 1.223467 1.377604 1.435429 1.435815 1.663764 1.241902 1.591046 1.270322 1.275600 1.384736 1.477072 1.309635 1.325723 1.315788 1.431579 1.363370 1.346724 1.249672 1.317747 1.282332 1.383196 1.228061 1.343118 1.317224 1.383342 1.307756 1.462968 1.327006 1.295615 1.577544 1.487278 1.620936 2.050788 1.419851 1.432323 1.768740 1.591370 1.566937 1.477874 1.490406 1.581352 1.831971 1.645568 2.043464 1.568866 1.833760 1.692630 1.604005 1.723554 1.933447 1.741638 1.590649 2.117287 1.920317 2.001700 1.711972 1.869530 2.175991 2.033932 2.008017 1.757279 1.993575 2.057604 2.090135 2.362631 2.123215 2.327153 1.830420 2.172607 1.919244 1.972090 1.904971 1.938875 1.957187 2.239826 1.804885 1.956070 1.998286 1.731716 1.989426 1.935116 1.982603 1.911060 2.108039 2.196767 2.628675 2.586973 2.812242 2.395205 1.917716 2.015275 2.422029 1.943737 2.101671 2.457961 2.956985 2.467191 2.267673 2.314587 2.451368 2.453782 2.689056 2.455039 2.663850 2.531341 2.787885 2.822687 2.895416 2.810631 2.929904 2.958432 2.895372 2.916729 2.877166 2.875733 2.982574 2.813022 2.939174 2.992019 2.827600 2.928223 2.817712 2.884286 2.858714 2.602921 2.861192 2.702243 2.758933 2.624473 2.764132 2.773795 2.910067 2.854593 2.814859 2.606159 2.720286 2.721795 2.711272 2.704496 2.671300 2.656961 2.751894 2.715934 2.704610 2.762973 2.786506 2.703085 2.783713 2.785562 2.895379 3.106587 3.006581 2.949145 2.964398 3.049853 2.935706 3.067499 3.151968 4.119292 5.374239 5.354932 57.408900 57.407664 57.405673 57.391205 57.406381 57.411425 57.406182 57.407404 57.404569 57.408316 57.393593 57.394208 57.397500 57.389735 57.388091 57.392824 57.393945 57.394264 57.400823 57.393696 57.381854 57.385346 80.071225 105.841390 105.841716 1.053958781669D+03 PT10961.200S 2017-11-25T11:50:55.000+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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13229 0.85936 0.94046 0.90701 1.15831 1.29423 0.99929 0.37566 0.46264 0.16985 1.13228 0.85938 0.94317 0.89302 0.97831 1.26392 1.20882 0.15190 0.44229 0.38757 1.15954 0.83067 0.84450 0.75767 1.05818 0.95429 0.96004 0.26609 0.11968 0.12302 1.17434 0.81377 0.72169 0.55895 0.86632 0.86545 0.86049 -0.03093 -0.10398 -0.05567 1.17429 0.81409 0.72384 0.65873 0.89084 0.91592 0.86132 0.15561 0.25579 0.11799 1.17433 0.81400 0.72418 0.73286 0.86787 0.88984 0.87512 0.11633 0.21756 0.18530 1.17435 0.81414 0.73306 0.63392 0.80680 0.94231 0.87745 0.09557 0.23037 0.13271 1.17432 0.81408 0.72574 0.65974 0.89822 0.86776 0.88849 0.20784 0.10693 0.16828 1.17439 0.81373 0.75342 0.43226 0.91659 0.80388 0.86759 -0.27986 0.08839 -0.05067 1.17433 0.81406 0.73065 0.66751 0.86467 0.83159 0.93619 0.09860 0.10574 0.17394 1.17426 0.81424 0.72246 0.61796 0.90649 0.87594 0.88640 0.16697 0.06739 0.13474 1.17422 0.81394 0.73965 0.53860 0.93224 0.85487 0.88862 0.16919 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13231 0.85937 0.94002 0.91801 1.12795 1.28106 1.02385 0.36111 0.44605 0.21299 1.13233 0.85936 0.94506 0.90323 0.98234 1.25835 1.18773 0.18585 0.44227 0.37174 1.15944 0.83081 0.83662 0.73592 1.09174 0.96769 0.93998 0.28509 0.11560 0.08763 1.17440 0.81379 0.71933 0.58298 0.86265 0.85278 0.84582 -0.02355 -0.07952 -0.04557 1.17434 0.81411 0.72386 0.66156 0.88445 0.91343 0.85036 0.15058 0.24587 0.11816 1.17433 0.81401 0.72523 0.73512 0.85577 0.88871 0.88678 0.11055 0.19968 0.20728 1.17436 0.81413 0.73374 0.63987 0.81272 0.94555 0.86364 0.10958 0.25363 0.12064 1.17435 0.81409 0.72522 0.66416 0.89535 0.86232 0.88458 0.20233 0.10371 0.16808 1.17444 0.81379 0.75293 0.45668 0.90248 0.80194 0.85903 -0.25689 0.08425 -0.05075 1.17430 0.81409 0.72986 0.66051 0.87826 0.82706 0.93574 0.10100 0.10573 0.15381 1.17428 0.81425 0.72250 0.62022 0.90195 0.86957 0.88666 0.16058 0.07453 0.14278 1.17427 0.81397 0.73989 0.55933 0.92034 0.84709 0.88287 0.15059 0.22699 0.19879 1.17434 0.81394 0.74589 0.58715 0.94215 0.82433 0.86263 0.22219 0.19779 0.10385 1.17443 0.81408 0.74761 0.62201 0.92965 0.93412 0.71639 0.12903 0.16389 0.04829 1.17426 0.81435 0.72436 0.68934 0.89966 0.88279 0.91626 0.20088 0.16462 0.23000 1.17447 0.81391 0.77288 0.33780 0.76640 0.84594 0.91439 -0.04578 0.12314 0.01046 1.17441 0.81409 0.75412 0.52831 0.91654 0.81265 0.87458 0.02177 0.17913 0.15137 1.17434 0.81409 0.74781 0.56603 0.90976 0.84182 0.87790 0.05558 0.21909 0.17661 1.17448 0.81404 0.77851 0.28714 0.83199 0.81807 0.87768 -0.03189 0.16228 -0.10806 1.17435 0.81432 0.74789 0.68521 0.83900 0.94286 0.85332 0.15512 0.18652 0.13943 1.17432 0.81418 0.74806 0.51892 0.89584 0.81449 0.92679 0.02089 0.27485 0.16200 1.17435 0.81412 0.74980 0.54753 0.94203 0.79791 0.88723 0.15729 0.23572 0.07737 1.17442 0.81412 0.75473 0.53503 0.93191 0.76783 0.89983 0.13321 0.21893 -0.00595 1.17443 0.81416 0.75741 0.51377 0.91101 0.76898 0.91987 -0.04800 0.23747 0.14950 1.17439 0.81420 0.75242 0.52719 0.92079 0.78797 0.90318 0.07251 0.23156 0.07302 0.51467 0.26649 0.51494 0.24466 0.51711 0.25216 0.51561 0.22029 0.51639 0.26836 0.51696 0.25573 0.51395 0.28326 0.51670 0.28675 0.51393 0.28760 0.51074 0.25755 0.51310 0.26206 0.51588 0.27201 0.51723 0.24634 0.51470 0.21722 0.51056 0.26614 0.51375 0.28588 0.51118 0.27037 0.51094 0.28186 0.51102 0.28289 0.51651 0.25732 0.51188 0.23811 0.51317 0.24259 0.51205 0.27000 0.51195 0.26935 0.51690 0.23368 0.51229 0.24381 0.51622 0.26114 0.51596 0.25738 0.51579 0.25663 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 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 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 -0.302717 -0.268268 -0.050524 0.296894 -0.536716 -0.597457 -0.467870 -0.494193 0.462112 -0.380358 -0.367317 -0.514123 -0.474261 -0.279504 -0.696516 0.286369 -0.226992 -0.383036 0.395774 -0.538027 -0.350341 -0.383340 -0.224072 -0.198607 -0.257234 0.218834 0.240399 0.230730 0.264101 0.215247 0.227314 0.202790 0.196550 0.198475 0.231710 0.224844 0.212109 0.236435 0.268083 0.223305 0.200366 0.218459 0.207196 0.206097 0.226174 0.250013 0.244242 0.217950 0.218707 0.249418 0.243899 0.222643 0.226660 0.227574 0.00000 -2.38528245e-01 -4.40184809e-02 9.38006898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6063 -0.1119 2.3842 2.4626 -133.2464 -154.9955 -144.5740 -5.9495 -7.5662 -6.4326 11.0256 -10.7236 -0.3020 -5.9495 -7.5662 -6.4326 -81.0787 103.3237 -3.4265 -17.4297 13.0613 38.0858 2.2807 26.2321 18.1984 -10.7486 -8981.6714 -2340.4708 -2726.4926 22.1526 376.7826 -1.7614 -222.0599 479.2372 -244.2706 -2240.1564 -2152.6162 -827.2391 -214.8040 235.4830 22.5382 0 -1059.4721871 6.744E-9 1.082E-5 8.197259,-7.9727244,-0.2245346,-4.4232719,-5.6252965,-4.78249 C01 [X(C22H29N1O2)] -0.2385282 -0.0440185 0.9380069 @ 0.000002802 -0.000005592 -0.000022519 0.000011849 0.000014547 -0.000007889 -0.000032130 -0.000015291 -0.000016164 -0.000007369 -0.000011342 0.000008301 -0.000012276 0.000049239 -0.000008407 0.000020659 -0.000030165 0.000038121 0.000031229 -0.000025738 -0.000016358 0.000008740 -0.000010062 0.000003072 0.000014986 0.000028970 0.000000028 0.000002153 0.000034793 0.000021622 -0.000010853 0.000006016 -0.000003759 -0.000016181 -0.000016663 -0.000005843 -0.000004977 -0.000008737 -0.000016753 0.000008869 0.000017960 0.000020500 0.000003203 -0.000004609 0.000003472 -0.000009777 -0.000015806 0.000000695 0.000014638 0.000007043 -0.000001109 -0.000006107 0.000001579 -0.000004247 -0.000012480 0.000015317 0.000012065 -0.000001025 -0.000000654 0.000007192 -0.000004076 -0.000002848 0.000006537 -0.000011747 0.000002509 -0.000001853 0.000009330 -0.000002881 0.000001301 0.000000306 -0.000000409 -0.000003273 0.000001797 -0.000000042 -0.000000919 -0.000004511 -0.000013773 0.000001017 0.000007291 -0.000015142 0.000001468 0.000006391 0.000007187 -0.000011431 0.000004754 0.000004410 -0.000002825 -0.000000447 0.000002449 0.000003267 -0.000010030 0.000002506 0.000007404 0.000000448 0.000004295 -0.000003636 0.000000613 0.000000783 0.000002968 -0.000007338 -0.000003366 0.000000827 0.000003593 -0.000001486 -0.000017222 0.000003024 0.000003648 0.000002707 0.000006683 0.000000583 0.000000682 0.000001264 -0.000000124 0.000003948 -0.000001180 -0.000006474 0.000010095 -0.000004244 -0.000004507 -0.000013808 -0.000009016 -0.000014759 0.000006332 0.000001828 0.000004168 -0.000001819 0.000002372 0.000003095 0.000002678 -0.000001370 0.000000473 -0.000000617 -0.000000246 -0.000000596 -0.000000853 -0.000002298 -0.000000181 -0.000000428 -0.000002673 0.000001797 -0.000000690 0.000000479 0.000000358 -0.000002111 -0.000002736 0.000003092 -0.000003681 -0.000003996 -0.000007029 0.000002995 0.000000486 0.000000504 0.000000722 0.000003273 -0.000000461 -0.000001226 0.000001789 0.000000862 -0.000001387 0.000004236 0.000000553 0.000000807 310.2408999999998 AuxInfo=1/0/N:15,20,11,25,23,24,17,13,21,22,18,8,5,7,10,14,12,6,9,19,16,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:54OONCCCCCC3CCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s9;s9;s1s10;s11;s2s12;s13;s16s17;s1;s2;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000214324 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:15,20,11,25,23,24,17,13,21,22,18,8,5,7,10,14,12,6,9,19,16,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:54OONCCCCCC3CCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s9;s9;s1s10;s11;s2s12;s13;s16s17;s1;s2;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11710.inp" -scrdir="/scratch/" chk=000214324-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 000214324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000058 0.060933 0.014898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.195330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2177.2378500255 308 716 308 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C22H29NO2 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 0 310.2408999999998 AuxInfo=1/0/N:15,20,11,25,23,24,17,13,21,22,18,8,5,7,10,14,12,6,9,19,16,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3/rA:54OONCCCCCC3CCC3C3CCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s4;s3;s8;s9;s9;s1s10;s11;s2s12;s13;s16s17;s1;s2;s19;s19;s21;s22;s23s24;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3048990 0.1119459 0.1030877 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= 109423 LenC2= 18422 LenP2D= 56073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.18D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 296 296 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.06202878104 -1059.19641897477 -0.134390193734 -1059.44365013989 -0.247231165117 -1059.45211146511 -0.008461325222 -1059.47115583609 -0.019044370985 -1059.47201196073 -0.000856124636 -1059.47204573038 -0.000033769650 -1059.47206080413 -0.000015073747 -1059.47224896315 -0.000188159019 -1059.47225847028 -0.000009507131 -1059.47225616460 0.000002305674 -1059.47225895433 -0.000002789722 -1059.47225902524 -0.000000070919 -1059.47225902621 -0.000000000962 -1059.47225902632 -0.000000000110 -1059.47225902631 0.000000000003 -1059.47225903 16 1.053958392530e+03 -6.819317352766e+03 2.528648851185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523244 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= 730000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.71D+02 9.77D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.24D+02 1.81D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.38D-01 6.65D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.71D-04 1.31D-03. 85 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 2.24D-08 1.21D-05. 5 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.66D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.77D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 741 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.784 4.682 235.936 9.075 19.955 198.242 520.413 4.879 428.841 22.442 49.350 327.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10114.100S 2017-11-25T12:33:25.000+01:00 -18.78931 -18.78609 -13.98293 -9.96264 -9.95621 -9.95081 -9.94750 -9.92288 -9.91446 -9.91075 -9.90777 -9.90694 -9.90584 -9.90456 -9.90237 -9.90129 -9.89913 -9.89777 -9.89475 -9.89310 -9.88832 -9.88771 -9.88552 -9.88254 -9.87697 -0.96396 -0.96088 -0.84252 -0.77166 -0.76974 -0.73221 -0.70221 -0.68523 -0.67591 -0.67233 -0.66429 -0.64741 -0.64612 -0.62241 -0.59766 -0.57813 -0.54938 -0.54310 -0.53503 -0.52798 -0.51844 -0.50607 -0.48803 -0.48263 -0.46422 -0.44300 -0.43744 -0.42800 -0.42101 -0.41575 -0.41187 -0.40843 -0.40584 -0.39819 -0.39221 -0.38689 -0.37946 -0.37555 -0.37129 -0.36160 -0.35807 -0.35315 -0.34897 -0.34084 -0.33162 -0.32887 -0.32372 -0.32070 -0.31856 -0.31171 -0.30945 -0.30590 -0.30227 -0.29743 -0.29238 -0.27865 -0.27558 -0.27545 -0.27205 -0.26536 -0.26153 -0.25851 -0.22516 -0.21154 -0.19176 -0.18543 -0.16051 -0.03660 -0.03139 -0.02406 -0.01693 0.04780 0.04982 0.07584 0.07952 0.08725 0.09196 0.09384 0.09584 0.09941 0.10343 0.10545 0.10934 0.11442 0.11607 0.12195 0.13222 0.13317 0.13568 0.13796 0.14335 0.14706 0.15067 0.15760 0.15830 0.16266 0.16614 0.17001 0.17349 0.17494 0.17925 0.18314 0.18499 0.18705 0.18765 0.19027 0.19140 0.20236 0.20971 0.21474 0.21775 0.22019 0.22979 0.23132 0.23218 0.23588 0.23749 0.24641 0.24775 0.25126 0.25809 0.26547 0.27113 0.27692 0.27759 0.28169 0.28628 0.29039 0.29447 0.29764 0.30971 0.31168 0.31757 0.31934 0.32492 0.33051 0.33662 0.34474 0.35406 0.35502 0.35668 0.35902 0.36641 0.36817 0.37187 0.37794 0.37994 0.38603 0.38750 0.39028 0.40159 0.40329 0.40732 0.41042 0.41355 0.41660 0.42255 0.42418 0.42799 0.43109 0.43752 0.44017 0.44387 0.45159 0.45339 0.46215 0.47262 0.47844 0.48075 0.48751 0.49215 0.50254 0.50899 0.52437 0.53394 0.54540 0.54882 0.56289 0.56648 0.58729 0.60359 0.61033 0.61661 0.62304 0.62818 0.64081 0.64856 0.65816 0.66814 0.67575 0.68456 0.70785 0.71384 0.73173 0.74309 0.76736 0.79097 0.80827 0.81037 0.82573 0.84786 0.86022 0.87198 0.87887 0.89364 0.89729 0.91127 0.91688 0.92970 0.93992 0.94703 0.96041 0.96468 0.97769 0.99343 0.99993 1.00960 1.02590 1.02734 1.04281 1.04674 1.05163 1.06039 1.06799 1.07396 1.09147 1.09620 1.10515 1.11120 1.11374 1.12291 1.13572 1.14889 1.16501 1.16747 1.16915 1.17802 1.19943 1.20775 1.22060 1.23448 1.24651 1.25176 1.29380 1.30042 1.33616 1.34290 1.35084 1.36200 1.42747 1.43620 1.48668 1.49582 1.53314 1.57727 1.60519 1.79993 1.82798 22.28142 22.34304 22.51048 22.51653 22.53131 22.54082 22.55561 22.56560 22.57559 22.59618 22.63258 22.64067 22.64975 22.67009 22.67545 22.67600 22.69876 22.70298 22.73058 22.75416 22.77411 22.81377 31.55634 41.56624 41.57308 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 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 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 -0.302718 -0.268296 -0.050476 0.295526 -0.536379 -0.597269 -0.467876 -0.493555 0.462313 -0.380336 -0.367333 -0.514239 -0.474306 -0.279489 -0.696580 0.286526 -0.227090 -0.382899 0.395787 -0.537969 -0.350224 -0.383378 -0.224129 -0.198567 -0.257173 0.218870 0.240402 0.230755 0.264144 0.215252 0.227314 0.202737 0.196524 0.198488 0.231665 0.224846 0.212105 0.236421 0.268060 0.223279 0.200362 0.218469 0.207208 0.206113 0.226223 0.249973 0.244236 0.217920 0.218689 0.249345 0.243888 0.222660 0.226629 0.227552 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 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 -0.302718 -0.268296 -0.050476 0.295526 -0.077108 -0.102370 -0.025310 -0.094294 0.462313 0.049817 0.069618 -0.277818 -0.206245 0.144153 -0.064790 0.286526 -0.000867 -0.132927 0.395787 0.142876 -0.100879 -0.139490 -0.001469 0.028062 -0.029622 0.00000 -3.71599665e-01 -7.45240173e-01 -4.95430259e-01 3.10784370e+02 4.68223212e+00 2.35935586e+02 9.07460419e+00 1.99551348e+01 1.98241918e+02 -4.0494 -1.7751 -0.0009 -0.0008 -0.0005 5.1799 18.9948 21.1828 29.4170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8950 21.0357 29.3209 34.7432 50.8657 64.3075 65.7195 86.2791 101.9161 112.7274 120.9052 132.1786 160.7060 181.5977 201.9823 223.1196 232.5897 242.4275 259.9024 262.9971 277.8408 296.0245 303.2500 331.2247 352.4952 401.6045 412.0121 415.3240 430.3928 446.9818 460.3740 467.0198 503.6203 519.9284 546.1645 586.3859 609.6774 612.6400 632.8434 651.9744 690.0045 692.5682 708.4111 738.3275 756.5159 760.6784 764.6589 798.3966 801.7171 822.8762 853.0338 858.4105 867.3121 881.9412 887.9716 894.1358 899.7730 907.7858 944.1694 955.0833 960.3485 971.5778 977.3432 981.3586 982.3849 984.2422 996.6648 1002.5028 1010.1994 1022.6251 1029.2011 1057.1427 1069.7251 1082.7219 1089.0408 1097.7362 1107.1159 1112.7276 1119.4484 1124.3939 1126.6526 1155.1942 1164.7597 1167.5689 1177.8489 1184.2888 1198.1768 1214.5261 1215.0538 1220.9911 1229.8679 1258.1593 1281.3915 1286.5551 1294.7736 1300.9604 1304.6472 1311.2862 1314.6383 1320.5875 1340.3577 1349.3695 1361.8486 1373.7043 1380.9329 1386.5754 1389.9766 1416.3076 1442.1968 1443.2743 1454.9620 1456.4483 1463.0100 1465.5346 1468.1738 1469.0307 1473.9074 1474.6636 1475.6786 1480.0747 1483.6564 1486.1875 1496.4968 1591.2539 1597.9162 1601.9327 1611.6566 2914.8755 2953.7707 2955.6556 2957.8815 2969.2982 2976.3423 2980.4998 2983.3254 3000.1447 3005.4311 3025.9114 3033.3107 3034.7547 3039.2995 3054.5919 3066.6708 3070.5526 3071.7337 3120.0168 3125.8464 3127.7544 3130.8387 3135.9481 3149.6285 3153.6704 3162.3835 3164.6360 3172.0336 3173.1240 4.6204 4.3998 4.5930 3.8538 3.2971 4.6176 3.6186 2.0853 3.3267 2.9723 4.1736 3.5614 2.5281 2.7219 1.5778 1.3391 3.8911 4.1416 2.0028 2.8686 2.4293 2.8455 2.6679 3.0236 2.5879 3.4511 2.9115 2.2589 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