Gaussian 09 GINC-KIMIK2065 CBGUSER 000196851 EM64L-G09RevD.01 31-Oct-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 326.24029999999976 0 1 AuxInfo=1/0/N:16,19,9,26,24,25,21,20,22,23,18,17,13,10,8,6,7,15,5,12,14,11,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCCCC3C3CC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s5;s4;s8;;s1;s11;s10;s3s10s12;s13;s9;s11;s12;s2;s17;s18s20;s15;s15;s22;s23;s24s25;s5;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s13;s13;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31164.inp" -scrdir="/scratch/" chk=000196851.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 000196851 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 16 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 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 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 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 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 26 7 11 5 19 14 6 8 32 6 7 27 28 29 30 31 9 33 34 16 35 36 13 14 37 38 12 17 14 18 15 39 40 22 23 41 42 43 20 44 21 45 46 47 48 21 49 50 24 51 25 52 26 53 26 54 55 1.4579 1.3813 1.448 1.4398 1.2138 1.4934 1.4971 1.0264 1.5412 1.5433 1.1126 1.1138 1.1111 1.1032 1.1002 1.5369 1.1101 1.1246 1.5257 1.1099 1.1069 1.5318 1.5064 1.1205 1.1082 1.4075 1.4028 1.4978 1.4023 1.5033 1.1075 1.1232 1.4044 1.4025 1.0959 1.0961 1.0972 1.3951 1.0863 1.3964 1.093 1.0938 1.097 1.0942 1.4008 1.0909 1.0882 1.3959 1.0942 1.3982 1.0875 1.3996 1.0882 1.3978 1.0883 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 6 6 8 2 2 2 6 6 7 4 4 4 5 5 28 1 1 1 5 5 30 4 4 4 9 9 33 8 8 8 16 16 35 13 13 13 14 14 37 1 1 12 11 11 14 10 10 10 15 15 39 3 3 10 13 13 22 9 9 9 41 41 42 11 11 20 12 12 21 2 2 2 46 46 47 17 17 21 18 18 20 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 19 8 32 32 6 7 27 7 27 27 5 28 29 28 29 29 5 30 31 30 31 31 9 33 34 33 34 34 16 35 36 35 36 36 14 37 38 37 38 38 12 17 17 14 18 18 15 39 40 39 40 40 10 12 12 22 23 23 41 42 43 42 43 43 20 44 44 21 45 45 46 47 48 47 48 48 21 49 49 20 50 50 24 51 51 25 52 52 26 53 53 26 54 54 25 55 55 117.7941 114.5653 112.1527 108.976 109.8214 107.8001 102.6134 111.8154 112.4829 111.1663 110.6523 107.6971 110.3435 113.3329 109.2347 109.4421 106.7442 104.0095 105.8695 112.245 111.8517 112.4889 110.069 109.4614 113.3154 107.6556 110.3634 109.622 106.3005 111.0039 109.5951 110.4304 109.9343 109.8889 105.8607 112.0522 109.8956 110.9906 108.7716 110.4304 104.4029 115.8074 122.1753 121.9381 122.4385 118.1101 119.3714 111.0503 110.218 108.9342 111.4876 110.1224 104.8253 123.1898 120.3615 116.4478 119.8186 120.5481 119.6332 111.1368 111.8257 111.6263 107.5 107.2903 107.2194 118.5847 120.5269 120.8748 120.6801 119.1041 120.2116 110.3685 102.5738 110.626 110.8699 111.2124 110.8876 120.5442 119.6485 119.8073 120.1296 119.9199 119.9483 120.0416 119.7326 120.2257 120.0571 120.1056 119.8373 120.2635 119.8448 119.8916 120.2299 119.8004 119.9697 119.7744 120.1013 120.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 19 19 19 5 5 5 8 8 8 32 32 32 6 6 6 32 32 32 2 2 2 7 7 7 27 27 27 2 2 2 6 6 6 27 27 27 4 4 4 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 13 13 37 37 38 38 1 1 17 17 1 1 12 12 11 11 18 18 11 11 14 14 10 10 39 39 40 40 13 13 23 23 13 13 22 22 11 11 44 44 12 12 45 45 17 17 49 49 15 15 51 51 15 15 52 52 22 22 53 53 23 23 54 54 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 7 7 7 11 11 5 5 5 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 30 31 12 17 6 7 27 46 47 48 5 28 29 5 28 29 9 33 34 9 33 34 4 28 29 4 28 29 4 28 29 1 30 31 1 30 31 1 30 31 16 35 36 16 35 36 16 35 36 41 42 43 41 42 43 41 42 43 15 39 40 15 39 40 15 39 40 3 12 3 12 3 12 14 18 14 18 20 44 20 44 3 10 3 10 21 45 21 45 22 23 22 23 22 23 24 51 24 51 25 52 25 52 21 49 21 49 20 50 20 50 18 50 18 50 26 53 26 53 26 54 26 54 25 55 25 55 24 55 24 55 -131.2001 110.7821 -9.331 135.8832 -47.2942 -109.6664 131.425 12.8134 -65.1167 176.7089 58.3971 150.9151 31.764 -87.8771 -87.2718 153.5771 33.936 173.6775 50.024 -67.2288 52.3489 -71.3047 171.4425 93.219 -146.9248 -30.3898 -154.3795 -34.5233 82.0117 -29.6592 90.197 -153.268 -175.9753 -62.1654 62.3176 68.4532 -177.7369 -53.2539 -56.5489 57.2609 -178.2561 176.7522 55.1285 -61.1145 -57.8735 -179.4972 64.2598 58.8811 -62.7426 -178.9855 -179.2499 60.6096 -59.5106 -57.8249 -177.9654 61.9144 58.3022 -61.8383 178.0415 163.5855 -72.3582 42.1364 42.532 166.5882 -78.9171 -72.4406 51.6156 166.1103 -0.2201 -179.8985 121.4801 -58.1983 -124.5064 55.8152 -7.2066 176.0684 175.9625 -0.7624 -175.3822 3.2893 1.2468 179.9183 -127.2104 52.4777 49.4747 -130.8372 -0.3133 178.9403 -177.1417 2.112 -82.5939 97.2679 154.0752 -26.0629 38.1566 -141.9816 -179.9439 -0.0312 0.193 -179.8943 179.9652 -0.0178 -0.1727 179.8443 -0.6604 179.2874 -179.327 0.6207 0.8796 -179.6581 -178.3658 1.0965 -0.3813 -179.8435 179.671 0.2088 -0.0954 179.795 179.9923 -0.1173 0.0548 -179.9211 -179.9622 0.0619 -0.0234 179.9241 -179.9137 0.0337 0.0438 -179.9036 -179.9804 0.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 330 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 20031 LenP2D= 60837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.38D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00147 0.00247 0.00299 0.00319 0.00400 0.00419 0.00453 0.00510 0.00665 0.00986 0.01085 0.01334 0.01581 0.01698 0.01996 0.02069 0.02077 0.02089 0.02100 0.02103 0.02105 0.02110 0.02116 0.02118 0.02122 0.02126 0.02134 0.02161 0.02210 0.02217 0.02690 0.03305 0.03563 0.03926 0.04004 0.04093 0.04279 0.04313 0.04857 0.04888 0.05286 0.05386 0.05437 0.05527 0.05549 0.05567 0.05783 0.05833 0.07447 0.08268 0.08859 0.09082 0.09564 0.09704 0.09906 0.10088 0.10535 0.10967 0.11460 0.12159 0.12250 0.12654 0.13092 0.13466 0.14923 0.15147 0.15727 0.15885 0.15936 0.15999 0.16000 0.16001 0.16002 0.16004 0.16005 0.16012 0.16032 0.16061 0.16110 0.16220 0.16672 0.19768 0.21307 0.21799 0.21941 0.22003 0.22013 0.22091 0.22323 0.22569 0.23064 0.23439 0.24108 0.24336 0.24909 0.25315 0.25617 0.25850 0.27035 0.27893 0.28336 0.28836 0.29417 0.29596 0.30096 0.31098 0.31433 0.31672 0.31945 0.32134 0.32309 0.32459 0.32559 0.32583 0.32711 0.32800 0.32900 0.32968 0.33113 0.33256 0.33541 0.33661 0.34006 0.34009 0.34051 0.34132 0.34211 0.34358 0.34469 0.34504 0.34716 0.34931 0.35016 0.35030 0.35106 0.35135 0.35215 0.35440 0.37254 0.38550 0.39534 0.40052 0.41669 0.41845 0.42080 0.43107 0.43450 0.44347 0.45473 0.45530 0.45799 0.45889 0.46178 0.46420 0.49172 0.52572 0.84077 1.40143 RFO step: Lambda=-8.43674569D-09. 1 2 3 0.00168640 0.00000176 0.00000000 0.00000145 0.00000002 0.00000002 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 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 2.78792 2.65023 2.79232 2.77158 2.39976 2.78484 2.79790 1.94818 2.89489 2.90929 2.09870 2.09193 2.11602 2.09382 2.09394 2.91164 2.11764 2.09515 2.91669 2.09117 2.09802 2.90329 2.88258 2.09334 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0.91522 -1.22292 3.01012 1.16816 -3.02797 -1.00335 -3.03541 -0.94836 1.07625 -0.90178 1.18527 -3.07330 -2.93831 -0.85849 1.25522 1.29003 -2.91335 -0.79964 -0.83793 1.24188 -2.92760 -3.12895 1.02135 -1.00394 -0.95608 -3.08896 1.16893 1.07068 -1.06220 -3.08749 -3.13948 1.04722 -1.04755 -1.02097 -3.11745 1.07095 1.02155 -1.07494 3.11347 -3.08039 -0.92992 1.05348 1.07906 -3.05364 -1.07024 -0.93953 1.21094 -3.08884 -0.03973 3.09294 2.11991 -1.03061 -2.20573 0.92694 0.01827 -3.13042 -3.12550 0.00899 3.13336 -0.00654 -0.00596 3.13732 -3.10175 0.04865 0.04685 -3.08593 -0.00581 3.13796 3.12944 -0.00997 -0.23716 2.91884 -2.38419 0.77181 1.90659 -1.22059 -3.12643 0.01375 0.00089 3.14106 3.12526 -0.01844 -0.00271 3.13679 -0.00064 -3.14140 3.13929 -0.00148 -0.00056 -3.13948 3.13876 -0.00017 0.00388 -3.14038 -3.13855 0.00038 0.00071 -3.13883 -3.13950 0.00414 0.00293 3.14031 -3.13655 0.00082 -0.00054 -3.13990 3.13896 -0.00040 -0.00126 3.13811 -3.13862 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.009225 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.967815e-09 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 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 26 7 11 5 19 14 6 8 32 6 7 27 28 29 30 31 9 33 34 16 35 36 13 14 37 38 12 17 14 18 15 39 40 22 23 41 42 43 20 44 21 45 46 47 48 21 49 50 24 51 25 52 26 53 26 54 55 1.4753 1.4024 1.4776 1.4667 1.2699 1.4737 1.4806 1.0309 1.5319 1.5395 1.1106 1.107 1.1198 1.108 1.1081 1.5408 1.1206 1.1087 1.5434 1.1066 1.1102 1.5364 1.5254 1.1077 1.1075 1.4333 1.4193 1.5131 1.4232 1.5276 1.1065 1.1082 1.4189 1.4217 1.105 1.1064 1.1061 1.4091 1.0933 1.4055 1.0951 1.1097 1.1013 1.109 1.4142 1.0958 1.0944 1.4147 1.0948 1.4113 1.0978 1.4122 1.0961 1.4158 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 6 6 8 2 2 2 6 6 7 4 4 4 5 5 28 1 1 1 5 5 30 4 4 4 9 9 33 8 8 8 16 16 35 13 13 13 14 14 37 1 1 12 11 11 14 10 10 10 15 15 39 3 3 10 13 13 22 9 9 9 41 41 42 11 11 20 12 12 21 2 2 2 46 46 47 17 17 21 18 18 20 15 15 24 15 15 25 22 22 26 23 23 26 24 24 25 1 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 19 8 32 32 6 7 27 7 27 27 5 28 29 28 29 29 5 30 31 30 31 31 9 33 34 33 34 34 16 35 36 35 36 36 14 37 38 37 38 38 12 17 17 14 18 18 15 39 40 39 40 40 10 12 12 22 23 23 41 42 43 42 43 43 20 44 44 21 45 45 46 47 48 47 48 48 21 49 49 20 50 50 24 51 51 25 52 52 26 53 53 26 54 54 25 55 55 119.1233 113.7501 114.5036 109.5142 111.49 106.3569 108.7735 109.9644 112.7792 109.1575 109.7413 110.2536 109.1583 113.3398 108.6382 108.1386 107.1729 106.1617 109.823 110.4647 110.7446 110.3737 109.243 111.3012 112.4142 108.1632 108.9217 109.2574 106.6358 112.478 108.6802 109.1944 110.1252 109.4851 106.7053 113.1495 111.4811 111.2693 107.7811 108.6517 104.0428 117.8698 121.7107 120.4194 126.5628 117.4919 115.9442 114.8086 109.0722 108.898 109.4395 109.4921 104.6381 120.1749 118.9171 120.906 123.2871 118.8448 117.8633 111.1544 111.2506 111.0119 107.7808 107.7004 107.7783 120.3124 120.4598 119.2278 122.3528 116.3088 121.3382 112.2718 105.9159 111.0727 108.992 108.8786 109.6412 120.2652 119.3651 120.3697 119.1563 120.3661 120.4774 121.0715 120.9124 118.0161 121.3285 119.0815 119.5899 120.3759 118.8533 120.7707 120.1256 119.8058 120.0682 119.235 120.4521 120.3128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 19 19 19 5 5 5 8 8 8 32 32 32 6 6 6 32 32 32 2 2 2 7 7 7 27 27 27 2 2 2 6 6 6 27 27 27 4 4 4 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 13 13 37 37 38 38 1 1 17 17 1 1 12 12 11 11 18 18 11 11 14 14 10 10 39 39 40 40 13 13 23 23 13 13 22 22 11 11 44 44 12 12 45 45 17 17 49 49 15 15 51 51 15 15 52 52 22 22 53 53 23 23 54 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 7 7 7 11 11 5 5 5 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 30 31 12 17 6 7 27 46 47 48 5 28 29 5 28 29 9 33 34 9 33 34 4 28 29 4 28 29 4 28 29 1 30 31 1 30 31 1 30 31 16 35 36 16 35 36 16 35 36 41 42 43 41 42 43 41 42 43 15 39 40 15 39 40 15 39 40 3 12 3 12 3 12 14 18 14 18 20 44 20 44 3 10 3 10 21 45 21 45 22 23 22 23 22 23 24 51 24 51 25 52 25 52 21 49 21 49 20 50 20 50 18 50 18 50 26 53 26 53 26 54 26 54 25 55 25 55 24 55 24 -178.6953 61.5378 -59.0234 -179.0916 1.0377 -151.3066 86.9612 -33.2403 -62.5464 178.6062 59.6294 177.4492 58.186 -61.1766 -56.4881 -175.7513 64.8861 177.4018 54.9005 -62.5666 52.3733 -70.128 172.4049 66.9067 -173.5144 -57.5135 -173.948 -54.369 61.6318 -51.6914 67.8876 -176.1116 -168.3821 -49.2181 71.8867 73.8853 -166.9507 -45.846 -48.0426 71.1214 -167.7739 -179.313 58.4813 -57.5586 -54.8205 -177.0263 66.9339 61.3049 -60.9008 -176.9407 -179.8965 59.9833 -60.0379 -58.5118 -178.632 61.3468 58.5145 -61.6057 178.3731 -176.5161 -53.3028 60.3369 61.804 -174.9826 -61.3429 -53.8544 69.3589 -177.0014 -2.28 177.2091 121.4555 -59.0554 -126.3845 53.1045 1.0433 -179.358 -179.0843 0.5144 179.5271 -0.375 -0.3403 179.7575 -177.7056 2.799 2.6903 -176.805 -0.3336 179.7907 179.3079 -0.5678 -13.5212 167.3023 -136.5379 44.2856 109.3072 -69.8694 -179.1344 0.7853 0.0497 179.9695 179.0679 -1.0522 -0.1535 179.7264 -0.037 -179.9892 179.8663 -0.0859 -0.0301 -179.8782 179.8394 -0.0088 0.2213 -179.9307 -179.827 0.021 0.041 -179.8422 -179.881 0.2358 0.1667 179.9259 -179.7127 0.0466 -0.0306 -179.9031 179.8504 -0.0221 -0.0716 179.8011 -179.8302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 AuxInfo=1/0/N:16,19,9,26,24,25,21,20,22,23,18,17,13,10,8,6,7,15,5,12,14,11,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCCCC3C3CC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s5;s4;s8;;s1;s11;s10;s3s10s12;s13;s9;s11;s12;s2;s17;s18s20;s15;s15;s22;s23;s24s25;s5;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s13;s13;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2224221 0.1407335 0.1254258 -9.97166 -9.95293 -9.94791 -9.93522 -9.91586 -9.91530 -9.91429 -9.91336 -9.91277 -9.90715 -9.90651 -9.89781 -9.89209 -9.89097 -9.89042 -9.89039 -9.88889 -9.88565 -9.88501 -9.88275 -9.87206 -0.98670 -0.98107 -0.94590 -0.81842 -0.79342 -0.77415 -0.72475 -0.71706 -0.70329 -0.69494 -0.67638 -0.66640 -0.65986 -0.62587 -0.61583 -0.59935 -0.57667 -0.56042 -0.54914 -0.53674 -0.53123 -0.52053 -0.51427 -0.50198 -0.47576 -0.45537 -0.44891 -0.44492 -0.43787 -0.43025 -0.42344 -0.41964 -0.41220 -0.41068 -0.40680 -0.39686 -0.39412 -0.38901 -0.38671 -0.38545 -0.37831 -0.36400 -0.36129 -0.35775 -0.35418 -0.34928 -0.34094 -0.33478 -0.33130 -0.32755 -0.32491 -0.32181 -0.31291 -0.30830 -0.30601 -0.29804 -0.29136 -0.28500 -0.28383 -0.27989 -0.27071 -0.26739 -0.25748 -0.23977 -0.21691 -0.21467 -0.21156 -0.20039 -0.19736 -0.17322 -0.07527 -0.04127 -0.02615 -0.02165 -0.01926 0.03644 0.05758 0.06790 0.07774 0.08359 0.09061 0.09137 0.09569 0.10228 0.10553 0.11375 0.11791 0.12378 0.12737 0.13039 0.13172 0.13485 0.13958 0.14209 0.14313 0.14855 0.15204 0.15508 0.15749 0.16145 0.16582 0.16915 0.17115 0.17834 0.17941 0.18579 0.18842 0.19127 0.20055 0.20358 0.20497 0.20627 0.21179 0.21613 0.21874 0.22382 0.22773 0.23186 0.23865 0.24056 0.24873 0.25163 0.25462 0.25826 0.26685 0.27261 0.27371 0.27823 0.28258 0.28539 0.29115 0.29171 0.29675 0.30107 0.30318 0.30999 0.31867 0.32155 0.32517 0.32936 0.33209 0.33949 0.34633 0.35143 0.35357 0.36111 0.36511 0.36681 0.37468 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0.04447 0.02376 -0.12299 0.00630 -0.02375 0.01625 -0.00037 0.00741 0.00073 -0.00136 -0.00397 -0.00294 -0.00170 -0.01688 0.00136 -0.00223 -0.00056 0.00441 -0.00251 -0.02368 -0.06325 -0.02382 -0.14724 0.09982 0.11525 -0.29822 -0.05767 -0.14215 0.22451 -0.36633 0.29302 -0.40778 0.19757 0.20421 -0.08560 -0.18205 -0.37676 -0.24647 0.17324 0.03143 0.17639 -0.17452 -0.07305 0.14777 -0.09371 0.08012 0.22908 0.25051 0.22023 -0.15419 0.21172 0.13089 -0.20271 0.09794 0.04590 0.18255 0.28602 0.23659 -0.11637 -0.11259 0.17707 0.00081 -0.48320 -0.08896 -0.80299 -0.10014 0.06628 0.50593 0.57463 -0.16949 0.28263 0.07617 0.15907 0.19994 -0.08662 0.11007 -0.07345 -0.24868 -0.17991 -0.20417 0.02968 0.24243 -0.00501 0.18670 -0.23408 -0.10753 -0.56830 -0.28669 0.20402 -0.25550 -0.12044 -0.03427 0.51240 0.31354 -1.13446 2.19107 1.08969 1.00908 -0.76828 -0.20379 -0.54751 -0.23785 -0.12442 0.16932 -0.10041 0.16063 -0.01138 0.04853 -0.47818 -0.43596 0.06739 0.23974 0.17295 0.12023 -0.46536 0.29612 0.33067 0.14708 0.10385 -0.10908 -0.05613 -0.29438 -0.16656 0.39489 0.09804 -0.37394 0.41237 0.84803 -0.69137 0.68272 0.68089 -0.70603 -1.67761 2.62425 -0.37551 0.53889 0.81381 -0.18227 -0.29324 1.13105 -0.33867 0.53443 -0.14786 -0.63302 0.29297 0.02313 -0.27686 0.13550 -0.00427 -0.24060 0.03466 0.11326 0.10835 0.01870 -0.28041 0.20117 -0.06128 -0.64996 0.09193 0.38747 0.01682 -0.00683 -0.39703 -0.48279 -0.32382 -0.53898 -0.02986 -0.21061 -0.16233 0.20497 -0.28559 -0.02799 0.46256 0.26543 0.66386 0.24504 -0.44200 -0.11991 0.50510 1.25596 -0.57716 1.24974 0.36041 -0.85437 -0.43944 -0.36107 -0.42036 0.99175 -2.19153 0.78541 -0.63604 -0.86475 -0.08836 2.08508 0.10113 -0.41155 0.54151 -0.46399 0.25992 -0.21024 -0.12036 -2.08915 -0.20724 -0.16353 0.58911 -1.11914 -0.56800 0.05632 0.03475 -0.04505 -0.03250 -0.10373 0.01069 -0.02406 0.00217 -0.04551 -0.11063 -0.02840 0.01458 0.00018 0.01113 -0.00482 -0.03708 0.00486 0.00307 0.00271 0.03049 -0.00557 0.02720 -0.05611 0.00316 0.03267 0.01027 -0.00391 0.00412 -0.00178 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 55 H 1S 2S 1 1.9711 -0.3648 -1.6721 2.6104 -151.9909 -142.2797 -153.8638 -0.7899 -1.3479 -7.5437 -2.6128 7.0984 -4.4857 -0.7899 -1.3479 -7.5437 -21.3844 -26.5059 -0.6369 39.1567 -69.0489 5.7518 -2.0201 -5.5450 32.2326 -5.8324 -5620.1865 -4756.9607 -3094.4352 784.2155 -319.7887 736.3699 398.2302 -398.9067 377.0312 -1626.8793 -1397.7158 -1209.9198 165.5149 -119.1084 247.5524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:16,19,9,26,24,25,21,20,22,23,18,17,13,10,8,6,7,15,5,12,14,11,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCCCC3C3CC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s5;s4;s8;;s1;s11;s10;s3s10s12;s13;s9;s11;s12;s2;s17;s18s20;s15;s15;s22;s23;s24s25;s5;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s13;s13;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2073519 0.1268278 0.0899985 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= 301 301 302 302 303 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 19235 LenP2D= 57496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.36D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1134.12984938705 -1134.29480855348 -0.164959166437 -1134.47617354190 -0.181364988413 -1132.73136822780 1.744805314094 -1134.36577515229 -1.634406924490 -1134.58611109989 -0.220335947598 -1134.59215184378 -0.006040743888 -1134.59279814771 -0.000646303927 -1134.59295794062 -0.000159792917 -1134.59312151727 -0.000163576652 -1134.59313318041 -0.000011663139 -1134.59312726769 0.000005912725 -1134.59313579824 -0.000008530549 -1134.59313605064 -0.000000252405 -1134.59313605313 -0.000000002492 -1134.59313605332 -0.000000000186 -1134.59313605333 -0.000000000014 -1134.59313605 17 1.130019844983e+03 -7.450846072081e+03 2.782617889387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 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. 7.75486295e-01 -1.43530336e-01 -6.57840042e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 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 -0.000037681 -0.000172397 -0.002392907 0.012251053 0.003261174 -0.001631815 -0.009238190 0.039205629 0.063691983 0.002851736 -0.006802046 0.017644150 0.018913541 -0.011235748 0.007438395 -0.011959606 -0.007884847 -0.005805503 -0.011780694 0.001591338 -0.012300545 -0.006592653 -0.002449022 -0.009601817 -0.000783843 -0.003094550 -0.002590320 -0.004248684 0.005687348 -0.011909647 -0.006459739 -0.004999503 -0.002508247 0.000441108 -0.003911633 0.005073459 -0.002072818 0.008891784 0.011769913 0.009367154 -0.040529028 -0.057259671 -0.000127115 -0.001313398 0.010944007 -0.004683946 0.003513609 0.003019728 0.000974202 0.001816221 -0.002179775 -0.004731018 0.000820459 0.009792954 0.011922493 0.002944685 0.000802674 0.009951777 -0.007222059 0.001160974 0.001770911 -0.007596010 0.008146783 0.007538358 0.003880553 0.000772697 -0.001741714 -0.002488318 0.000975781 0.003528516 0.005775146 -0.006562751 -0.009112617 -0.005560505 -0.002819431 -0.004304519 0.002674481 -0.008794432 0.002092239 -0.000962457 0.004700122 -0.002725829 0.007274655 -0.003216010 0.000627509 -0.001059938 -0.002241096 0.004901276 0.005717597 -0.003168460 0.002136935 0.002223232 0.002607171 -0.000121990 0.005618402 -0.001826026 0.002611649 0.001880692 0.002085218 0.009972151 0.013902259 -0.000127566 0.001730863 -0.001611689 0.001164254 0.002621182 0.001270624 0.000269230 -0.003634560 -0.003384996 0.009788533 0.001372991 -0.001326063 0.001284106 0.000003922 -0.000908881 -0.001423854 -0.007033132 -0.012577754 -0.006465194 -0.004238265 0.004813589 0.000070879 0.004616137 0.001143265 0.004739774 -0.002553862 -0.005188677 0.000357236 0.003050832 0.000124154 -0.004871007 -0.001003830 0.000848154 0.001363614 -0.005657181 -0.001331896 -0.009488507 -0.001538269 0.005519359 -0.007485981 -0.007103953 0.007336338 -0.002004221 0.002575229 -0.002095739 -0.000214535 0.000664021 -0.003138981 0.003254335 0.003001444 0.001561362 0.001705517 -0.002203260 -0.003817503 0.004689424 0.002099838 0.004120902 -0.003531508 -0.004860148 -0.002242167 -0.001666095 -0.003039949 0.001488796 -0.005225985 0.063691983 0.009752734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1134.62847808488 -1134.62850154577 -0.000023460887 -1134.62851560126 -0.000014055499 -1134.62852390969 -0.000008308429 -1134.62851927032 0.000004639371 -1134.62852539109 -0.000006120769 -1134.62852568749 -0.000000296399 -1134.62852569420 -0.000000006708 -1134.62852569450 -0.000000000303 -1134.62852569459 -0.000000000087 -1134.62852569 10 1.128808605051e+03 -7.202905213855e+03 2.659126029310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.709240 2.966704 2.789041 2.773407 2.785411 2.864537 2.911109 2.909779 2.942488 2.990293 2.953927 2.858789 3.070256 2.883642 2.896676 2.903000 2.969710 2.862106 2.994990 2.721711 2.598521 2.817098 2.686340 2.838019 2.655678 2.784505 2.657958 2.687708 2.616785 2.698178 2.773782 2.692296 2.718845 2.716937 2.692985 2.958275 2.926209 2.829974 2.830746 2.605095 2.872046 2.670082 2.793850 2.787998 2.785343 2.840822 2.724152 2.891674 3.114190 3.024603 3.014544 2.959538 2.923936 3.073253 3.624171 5.137396 5.201578 5.416112 57.409747 57.408493 57.403554 57.411566 57.399123 57.405101 57.411446 57.404010 57.405055 57.409000 57.399645 57.399246 57.389995 57.397050 57.377705 57.397157 57.397978 57.394749 57.393276 57.380047 57.382099 57.381793 80.072668 105.845236 105.844010 105.842264 1.128808605051D+03 PT29403.900S 2017-10-31T04:12:55.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|55 H 1S|2S 1.13224 0.85945 0.93436 0.90514 1.15291 1.17108 1.14099 0.36699 0.34953 0.29304 1.13232 0.85944 0.93892 0.90535 1.12286 1.18698 1.12814 0.37361 0.34880 0.28575 1.13245 0.85918 0.97188 0.86150 1.23063 1.06398 1.10823 0.39181 0.31206 0.25219 1.15946 0.83085 0.83862 0.80445 1.02817 0.95188 1.03570 0.23824 0.13963 0.29460 1.17448 0.81387 0.74990 0.55948 0.84797 0.82356 0.86932 0.08421 0.02270 0.06456 1.17433 0.81414 0.73065 0.65283 0.87684 0.86366 0.89415 0.15397 0.17083 0.10236 1.17444 0.81398 0.74999 0.64283 0.82585 0.83606 0.92177 0.12890 0.08416 0.18118 1.17435 0.81418 0.73023 0.64750 0.88287 0.92231 0.81443 0.12675 0.15054 0.07620 1.17427 0.81424 0.72318 0.61797 0.88960 0.88531 0.89145 0.12865 0.12755 0.14214 1.17423 0.81405 0.72522 0.65176 0.88492 0.90237 0.91033 0.10136 0.19572 0.17084 1.17440 0.81375 0.77303 0.32727 0.91776 0.82475 0.81144 0.02923 0.11342 -0.01716 1.17427 0.81376 0.75223 0.43759 0.87339 0.87095 0.89649 0.04377 0.04718 -0.09715 1.17421 0.81406 0.71579 0.72082 0.89629 0.90276 0.89100 0.14947 0.17893 0.12076 1.17455 0.81366 0.79078 0.37778 0.85451 0.78090 0.85855 0.10098 0.09470 0.07502 1.17438 0.81391 0.75775 0.37612 0.88041 0.83734 0.87588 -0.10191 -0.01529 -0.10314 1.17422 0.81436 0.72586 0.67462 0.91045 0.92622 0.88466 0.19868 0.23034 0.15021 1.17429 0.81404 0.74861 0.52202 0.88838 0.84691 0.91725 0.17785 0.12951 0.15172 1.17438 0.81397 0.75486 0.54371 0.87379 0.84491 0.90052 0.15471 0.12473 0.17276 1.17434 0.81429 0.75225 0.66126 0.95290 0.87796 0.81904 0.20208 0.15358 0.11538 1.17440 0.81408 0.75657 0.52531 0.87998 0.84937 0.88583 0.15788 0.15847 0.00917 1.17435 0.81414 0.75240 0.51720 0.86502 0.86328 0.90301 0.06387 0.17765 0.12048 1.17435 0.81390 0.75252 0.55766 0.90546 0.84147 0.88697 0.24817 0.18020 0.06738 1.17436 0.81402 0.75176 0.53954 0.88483 0.85013 0.89694 0.13644 0.24406 0.16504 1.17438 0.81410 0.75494 0.50920 0.88156 0.84556 0.89616 0.04892 0.20629 0.11527 1.17439 0.81412 0.75560 0.50655 0.89396 0.84058 0.88658 0.18358 0.13722 0.04107 1.17438 0.81415 0.75383 0.52415 0.88312 0.84066 0.90057 0.08084 0.12292 0.16199 0.51064 0.25802 0.51290 0.24980 0.51050 0.25325 0.51632 0.25469 0.51444 0.25759 0.51148 0.24497 0.51594 0.29237 0.51369 0.25805 0.51204 0.25963 0.51536 0.29882 0.49416 0.19290 0.50648 0.23892 0.51342 0.25855 0.50891 0.28099 0.51504 0.26561 0.51457 0.27455 0.51344 0.26467 0.51738 0.22879 0.51524 0.22530 0.51961 0.26742 0.51632 0.25157 0.51981 0.26910 0.51783 0.24949 0.51846 0.24543 0.51106 0.19564 0.52119 0.23993 0.52112 0.25221 0.52054 0.25394 0.52063 0.25120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O 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 -0.305719 -0.282188 -0.183913 -0.321603 -0.010067 -0.433741 -0.359157 -0.339361 -0.394358 -0.530795 0.232110 0.187527 -0.564079 0.078575 0.504540 -0.689596 -0.370576 -0.358341 -0.523057 -0.211056 -0.251414 -0.428083 -0.457118 -0.246392 -0.233637 -0.256600 0.231332 0.237301 0.236259 0.228982 0.227972 0.243551 0.191693 0.228263 0.228334 0.185820 0.312946 0.254602 0.228028 0.210106 0.219351 0.210882 0.221887 0.253833 0.259458 0.212977 0.232111 0.211098 0.232678 0.236110 0.293299 0.238881 0.226667 0.225514 0.228167 0.00000 -9.98498 -9.97005 -9.96434 -9.94893 -9.92492 -9.92474 -9.92458 -9.92029 -9.91460 -9.91367 -9.91203 -9.90410 -9.89568 -9.89527 -9.89343 -9.89231 -9.89147 -9.89105 -9.88931 -9.88862 -9.88220 -0.98765 -0.94545 -0.94079 -0.82242 -0.78893 -0.76531 -0.73001 -0.71342 -0.70061 -0.69496 -0.67781 -0.66157 -0.65623 -0.63848 -0.62120 -0.59746 -0.58111 -0.56152 -0.55386 -0.53582 -0.53187 -0.52304 -0.51413 -0.50268 -0.47950 -0.46099 -0.45104 -0.44502 -0.43810 -0.42666 -0.42436 -0.42013 -0.41231 -0.40915 -0.40655 -0.39590 -0.39353 -0.39109 -0.38986 -0.38673 -0.37116 -0.36129 -0.36032 -0.35942 -0.35583 -0.34809 -0.34099 -0.33595 -0.33265 -0.33078 -0.32248 -0.32079 -0.31912 -0.30837 -0.30509 -0.29516 -0.29202 -0.29037 -0.28677 -0.28499 -0.28278 -0.27840 -0.27429 -0.23702 -0.22377 -0.21346 -0.21151 -0.20480 -0.19754 -0.17124 -0.09029 -0.04008 -0.02694 -0.02303 -0.00846 0.01290 0.05090 0.06328 0.07327 0.08071 0.08239 0.08319 0.09654 0.10228 0.10324 0.10670 0.11021 0.11391 0.11860 0.12339 0.12701 0.12948 0.13261 0.13693 0.14518 0.14583 0.14818 0.15071 0.15628 0.15694 0.15862 0.16413 0.17582 0.17698 0.17943 0.18219 0.18778 0.19234 0.19452 0.19558 0.19772 0.20288 0.20508 0.21138 0.21677 0.22067 0.22184 0.22661 0.23600 0.23866 0.24243 0.24409 0.24874 0.25460 0.25618 0.26253 0.26520 0.26813 0.27239 0.27599 0.28025 0.29001 0.29361 0.29768 0.30047 0.30292 0.30984 0.31133 0.31569 0.31865 0.32340 0.32620 0.33267 0.33363 0.33951 0.34236 0.35150 0.35644 0.35963 0.36269 0.36612 0.37372 0.37405 0.37712 0.38206 0.38834 0.39512 0.39759 0.39911 0.40484 0.40951 0.41572 0.41902 0.42994 0.43537 0.43917 0.44215 0.44880 0.45148 0.45548 0.45857 0.46211 0.46679 0.47778 0.48398 0.49029 0.49813 0.50445 0.51008 0.51711 0.52470 0.53269 0.54394 0.56524 0.57288 0.57973 0.59130 0.60841 0.61132 0.62730 0.63113 0.64034 0.65394 0.66384 0.67073 0.68348 0.69484 0.70306 0.72769 0.74935 0.75828 0.77896 0.78831 0.80088 0.82099 0.83553 0.84039 0.85323 0.85784 0.86169 0.88219 0.89130 0.90396 0.91685 0.92825 0.93513 0.94709 0.95175 0.95819 0.96129 0.97701 0.98009 0.98380 0.99500 1.00227 1.00993 1.01931 1.02429 1.03689 1.04250 1.05838 1.06838 1.08114 1.08624 1.09819 1.10797 1.10839 1.11802 1.12532 1.14104 1.16069 1.16162 1.16285 1.16556 1.17211 1.18240 1.20126 1.22451 1.23595 1.24456 1.27094 1.29636 1.31469 1.32105 1.34060 1.36122 1.38957 1.41147 1.45175 1.47398 1.50555 1.57000 1.60069 1.68148 1.69307 1.81127 22.30044 22.37846 22.46723 22.50269 22.52010 22.53408 22.55783 22.56761 22.57649 22.59467 22.60228 22.61786 22.64288 22.65593 22.66284 22.66420 22.68203 22.70342 22.71827 22.72548 22.77223 22.80530 31.52688 41.51871 41.55050 41.55843 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 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0.51551 0.25385 0.51514 0.24971 0.51876 0.22621 0.51664 0.25171 0.51538 0.25525 0.51676 0.26162 0.51648 0.25901 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O 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 -0.288739 -0.300348 -0.229338 -0.289987 -0.043822 -0.397706 -0.330314 -0.325047 -0.381243 -0.476591 0.258620 0.106059 -0.505671 0.114227 0.452975 -0.679239 -0.355453 -0.319286 -0.513261 -0.232095 -0.254758 -0.410897 -0.389303 -0.256141 -0.239836 -0.253698 0.215869 0.216086 0.203466 0.222776 0.221190 0.255775 0.176776 0.209905 0.217617 0.186275 0.234691 0.244121 0.232413 0.238298 0.218883 0.206867 0.214349 0.253088 0.285744 0.201440 0.238209 0.219085 0.230645 0.235149 0.255023 0.231651 0.229371 0.221621 0.224510 0.00000 1.80331941e+00 8.30273085e-01 -6.00245264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5836 2.1103 -1.5257 5.2717 -144.2823 -157.4039 -154.0479 -11.2453 -0.7822 -0.3095 7.6290 -5.4925 -2.1365 -11.2453 -0.7822 -0.3095 30.6399 81.8585 9.1426 48.3352 -22.8974 -12.0615 31.5305 35.2390 8.2005 -18.9742 -6127.9978 -8263.9220 -1539.8914 745.1937 -222.9773 618.4043 481.2532 -476.0266 591.7798 -2410.0943 -1318.3326 -1653.0536 107.4446 42.2394 323.5177 0 -1134.6285257 8.517E-9 3.229E-6 5.671987,-4.0835334,-1.5884535,-8.3606093,-0.5815759,-0.2300691 C01 [X(C22H29N1O3)] 1.8033194 0.8302731 -0.6002453 @ -0.000010678 -0.000009096 0.000001819 -0.000004389 0.000009551 0.000002187 0.000001921 0.000001167 -0.000001973 -0.000005741 0.000004491 0.000000508 0.000011117 -0.000006083 -0.000002927 0.000002984 -0.000000271 -0.000000675 -0.000005414 0.000004945 -0.000005383 0.000005668 0.000001594 -0.000002987 -0.000004931 0.000003177 -0.000001466 0.000009428 0.000000859 -0.000002936 -0.000001505 0.000003403 0.000004179 0.000005782 0.000012519 0.000008294 0.000000121 -0.000000138 -0.000000255 -0.000006987 -0.000008982 -0.000000997 -0.000004165 -0.000001110 0.000005951 0.000002048 -0.000000987 -0.000003357 0.000001735 -0.000003500 0.000001358 0.000002694 -0.000001926 0.000002252 0.000000285 -0.000001499 -0.000001965 0.000002785 0.000003645 0.000000094 -0.000000755 -0.000000605 0.000002514 -0.000000118 0.000002611 0.000002095 0.000002098 -0.000002408 -0.000000357 -0.000002018 0.000002148 -0.000003284 0.000001272 0.000000911 -0.000001141 -0.000000073 -0.000002233 -0.000000145 -0.000002837 -0.000000743 0.000002644 -0.000000852 -0.000003030 0.000000941 -0.000002971 0.000002342 -0.000003572 0.000002507 0.000003169 -0.000001537 0.000000233 -0.000003699 0.000001080 0.000000498 0.000000003 -0.000001063 -0.000002600 0.000000253 -0.000001845 -0.000000210 -0.000000786 -0.000002259 0.000000821 -0.000001467 0.000000371 -0.000001286 0.000000153 -0.000002625 0.000003801 0.000003236 0.000003470 -0.000002126 -0.000001728 0.000000151 0.000001844 -0.000001190 0.000002008 0.000000600 0.000000806 -0.000000732 -0.000002026 -0.000000526 -0.000002574 -0.000001000 0.000000565 -0.000003092 -0.000001527 0.000001662 -0.000000117 0.000000347 0.000002010 0.000000224 0.000001343 0.000000670 0.000001736 -0.000002485 -0.000002470 -0.000000065 0.000001591 -0.000002316 -0.000000060 -0.000000133 0.000000134 0.000000048 0.000000898 0.000000972 0.000001697 0.000001502 0.000001539 0.000002968 0.000000417 -0.000005030 -0.000001153 -0.000000422 -0.000000600 0.000001238 0.000002196 -0.000002081 0.000001049 -0.000000493 -0.000002184 0.000000449 -0.000000795 -0.000001845 -0.000000782 326.24029999999976 AuxInfo=1/0/N:16,19,9,26,24,25,21,20,22,23,18,17,13,10,8,6,7,15,5,12,14,11,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCCCC3C3CC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s5;s4;s8;;s1;s11;s10;s3s10s12;s13;s9;s11;s12;s2;s17;s18s20;s15;s15;s22;s23;s24s25;s5;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s13;s13;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000196851 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:16,19,9,26,24,25,21,20,22,23,18,17,13,10,8,6,7,15,5,12,14,11,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCCCC3C3CC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s5;s4;s8;;s1;s11;s10;s3s10s12;s13;s9;s11;s12;s2;s17;s18s20;s15;s15;s22;s23;s24s25;s5;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s13;s13;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-439.inp" -scrdir="/scratch/" chk=000196851-Freq.chk nprocshared=4 mem=3GB #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 000196851 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 16 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 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 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 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| 0.000264 0.000049 0.076690 0.023243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2280.3420613396 318 740 318 96 96 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 55 55 55 1.00e+00 60 F C22H29NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:16,19,9,26,24,25,21,20,22,23,18,17,13,10,8,6,7,15,5,12,14,11,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.3,20.3,21.3,22.3,24.1/rA:55OOO1NCCCCCCC3C3CC3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s1s5;s4;s8;;s1;s11;s10;s3s10s12;s13;s9;s11;s12;s2;s17;s18s20;s15;s15;s22;s23;s24s25;s5;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s13;s13;s16;s16;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2073519 0.1268278 0.0899985 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 19235 LenP2D= 57496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.36D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1134.17011114153 -1134.32539142754 -0.155280286016 -1134.44628680983 -0.120895382285 -1131.81575551225 2.630531297582 -1134.26492951908 -2.449174006834 -1134.60242188631 -0.337492367224 -1134.62022876390 -0.017806877594 -1134.62770588750 -0.007477123604 -1134.62845162218 -0.000745734676 -1134.62845976480 -0.000008142622 -1134.62851254764 -0.000052782840 -1134.62852131083 -0.000008763192 -1134.62851824526 0.000003065571 -1134.62852354426 -0.000005299002 -1134.62852374872 -0.000000204454 -1134.62852376606 -0.000000017340 -1134.62852376635 -0.000000000290 -1134.62852376638 -0.000000000033 -1134.62852376644 -0.000000000063 -1134.62852377 19 1.128808713113e+03 -7.202905375877e+03 2.659126077658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 402653184 MDV= 402444887 LenX= 402444887 LenY= 402343322 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652312 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= 700000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 5.41D+02 1.29D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.79D+02 2.13D+00. 165 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 6.05D-01 6.21D-02. 165 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.91D-04 1.30D-03. 88 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 2.34D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 3.11D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.63D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 754 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.796 -9.053 280.388 -23.080 -12.035 164.377 517.770 0.105 545.755 -59.940 -35.088 267.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11293.200S 2017-10-31T05:00:13.000+01:00 -18.81064 -18.77885 -18.74499 -13.97919 -9.98602 -9.98498 -9.97005 -9.96433 -9.94893 -9.92493 -9.92474 -9.92458 -9.92029 -9.91460 -9.91367 -9.91203 -9.90409 -9.89568 -9.89526 -9.89342 -9.89230 -9.89147 -9.89105 -9.88930 -9.88863 -9.88220 -0.98765 -0.94544 -0.94079 -0.82242 -0.78892 -0.76531 -0.73001 -0.71342 -0.70061 -0.69497 -0.67782 -0.66156 -0.65623 -0.63848 -0.62119 -0.59746 -0.58111 -0.56152 -0.55387 -0.53582 -0.53186 -0.52304 -0.51413 -0.50267 -0.47950 -0.46100 -0.45104 -0.44502 -0.43810 -0.42666 -0.42436 -0.42013 -0.41231 -0.40915 -0.40656 -0.39590 -0.39353 -0.39109 -0.38986 -0.38673 -0.37117 -0.36129 -0.36032 -0.35942 -0.35583 -0.34809 -0.34099 -0.33595 -0.33265 -0.33079 -0.32248 -0.32079 -0.31912 -0.30836 -0.30509 -0.29516 -0.29201 -0.29037 -0.28677 -0.28499 -0.28278 -0.27840 -0.27429 -0.23702 -0.22376 -0.21345 -0.21151 -0.20480 -0.19754 -0.17125 -0.09030 -0.04008 -0.02693 -0.02303 -0.00846 0.01291 0.05091 0.06327 0.07328 0.08072 0.08239 0.08320 0.09654 0.10228 0.10325 0.10670 0.11021 0.11392 0.11860 0.12339 0.12701 0.12949 0.13261 0.13693 0.14518 0.14583 0.14819 0.15071 0.15629 0.15694 0.15862 0.16413 0.17582 0.17698 0.17943 0.18219 0.18778 0.19234 0.19452 0.19559 0.19772 0.20289 0.20508 0.21139 0.21678 0.22067 0.22184 0.22661 0.23600 0.23866 0.24243 0.24410 0.24874 0.25459 0.25619 0.26255 0.26519 0.26813 0.27240 0.27599 0.28026 0.29001 0.29361 0.29766 0.30047 0.30290 0.30984 0.31132 0.31568 0.31866 0.32340 0.32620 0.33266 0.33364 0.33950 0.34237 0.35151 0.35644 0.35964 0.36268 0.36613 0.37374 0.37406 0.37714 0.38207 0.38834 0.39513 0.39759 0.39912 0.40483 0.40954 0.41571 0.41903 0.42998 0.43538 0.43918 0.44217 0.44878 0.45150 0.45547 0.45857 0.46211 0.46680 0.47779 0.48398 0.49029 0.49813 0.50444 0.51010 0.51712 0.52472 0.53269 0.54394 0.56523 0.57288 0.57973 0.59130 0.60840 0.61132 0.62730 0.63113 0.64034 0.65393 0.66381 0.67073 0.68350 0.69483 0.70307 0.72768 0.74930 0.75828 0.77895 0.78831 0.80087 0.82099 0.83555 0.84039 0.85323 0.85785 0.86169 0.88219 0.89131 0.90395 0.91685 0.92826 0.93513 0.94710 0.95176 0.95820 0.96131 0.97701 0.98010 0.98379 0.99499 1.00227 1.00993 1.01930 1.02429 1.03688 1.04250 1.05839 1.06838 1.08114 1.08625 1.09819 1.10796 1.10838 1.11802 1.12531 1.14105 1.16069 1.16160 1.16285 1.16557 1.17211 1.18239 1.20126 1.22451 1.23596 1.24457 1.27093 1.29634 1.31469 1.32106 1.34060 1.36120 1.38958 1.41148 1.45177 1.47398 1.50558 1.57000 1.60068 1.68148 1.69307 1.81126 22.30044 22.37846 22.46723 22.50269 22.52010 22.53409 22.55784 22.56761 22.57649 22.59467 22.60229 22.61786 22.64288 22.65593 22.66284 22.66420 22.68203 22.70342 22.71827 22.72548 22.77223 22.80530 31.52687 41.51872 41.55050 41.55843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O 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 -0.288719 -0.300337 -0.229335 -0.290063 -0.043794 -0.397818 -0.330314 -0.324824 -0.381324 -0.476751 0.258433 0.106229 -0.505704 0.114160 0.452998 -0.679179 -0.355438 -0.319303 -0.513229 -0.232052 -0.254739 -0.410829 -0.389304 -0.256313 -0.239832 -0.253642 0.215856 0.216123 0.203484 0.222799 0.221174 0.255798 0.176743 0.209859 0.217641 0.186274 0.234740 0.244178 0.232442 0.238322 0.218865 0.206855 0.214334 0.253089 0.285770 0.201448 0.238199 0.219086 0.230630 0.235136 0.255009 0.231627 0.229454 0.221614 0.224478 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 C C C C C C C C C C C C C C C C C C C C C C -0.288719 -0.300337 -0.229335 -0.034265 0.172061 0.021790 0.113659 0.061778 0.022591 0.002166 0.258433 0.106229 -0.034940 0.114160 0.452998 -0.039124 -0.102349 -0.033533 0.145503 -0.001423 -0.019603 -0.155820 -0.157677 -0.026860 -0.018218 -0.029164 0.00000 8.85344555e-02 -1.99416175e+00 5.63595737e-01 3.27795912e+02 -9.05324903e+00 2.80388297e+02 -2.30802332e+01 -1.20346314e+01 1.64377051e+02 -5.1637 -2.6542 -0.0004 0.0003 0.0006 3.0218 6.9842 17.8700 25.9605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0069 17.6344 25.9200 37.8418 43.0948 50.1776 52.6566 59.6164 69.1879 72.3859 88.0996 105.6370 118.0644 125.5707 148.3234 153.2575 157.9889 179.2009 190.9499 205.1764 213.5448 222.7792 240.7600 242.5421 255.5366 287.8051 347.0331 359.6140 376.7776 405.3955 411.2809 422.6508 445.3707 471.3919 505.0832 520.2595 527.2804 545.4580 551.4799 578.2971 604.1097 616.8357 643.2078 702.0545 715.9237 736.6959 745.2950 748.2868 756.0790 766.0918 790.1692 794.7015 815.1140 839.2271 857.6565 863.5318 885.6720 891.7666 911.0404 917.3708 963.0274 967.1289 978.6356 983.4360 985.4239 991.4348 994.5951 1001.3268 1021.3447 1026.6515 1028.0992 1042.9527 1052.6763 1064.7526 1067.7915 1090.0772 1093.7663 1110.8258 1113.9641 1117.9249 1130.5699 1136.1214 1152.8451 1158.2322 1168.5747 1173.1538 1179.0802 1186.4983 1190.7043 1194.8618 1204.7632 1214.2036 1224.4111 1256.2285 1266.8211 1272.9916 1281.7831 1283.6416 1293.9771 1302.0638 1319.2465 1321.8682 1354.9060 1361.4685 1367.5264 1382.5551 1384.1462 1387.1304 1394.5820 1410.3518 1430.8438 1434.7670 1436.8097 1444.8364 1454.1595 1458.2398 1465.3491 1466.6921 1471.6272 1472.6856 1477.9972 1479.7146 1482.3455 1484.9621 1494.0129 1561.0826 1581.1531 1590.1637 1610.7572 1615.2015 2849.3190 2863.5621 2941.2053 2967.6185 2970.4356 2976.3838 2981.3950 2982.6165 2989.5681 2993.8151 3021.2765 3022.2813 3023.0181 3034.7440 3039.8443 3045.6176 3072.9411 3077.4430 3106.6188 3110.8429 3124.3854 3134.0407 3137.7489 3148.9806 3150.2726 3162.8659 3163.9122 3174.0052 3423.7568 4.1298 4.0775 4.9609 4.4234 2.8390 4.1268 3.1713 3.0822 3.0737 3.1761 2.7962 2.7116 2.5701 3.3027 2.4664 2.2456 2.2686 3.3785 3.0115 3.1123 4.9989 1.2025 2.5165 3.7855 4.6518 3.2994 5.5012 3.7847 3.6691 2.9038 4.7845 3.2943 4.1172 2.8668 2.5264 3.1947 3.9488 5.7586 5.5469 2.3100 5.7000 6.3676 6.2595 2.6437 1.3820 2.2198 4.8501 1.3508 1.0960 1.3369 3.6883 1.7339 3.1323 4.1952 1.2454 1.4515 1.2333 1.7370 1.3765 1.5350 7.0202 1.3622 1.3860 4.6167 3.5451 5.7570 1.3342 1.3469 2.1321 2.1917 3.6111 2.5257 2.1365 2.1840 2.4802 2.1976 2.3137 1.4610 1.8122 1.7298 2.0014 1.4704 3.4116 1.1724 1.0597 1.1688 1.7594 1.4536 1.3917 1.2740 2.1047 2.5163 1.3196 1.2863 1.6339 1.1160 1.0886 1.8541 1.2532 1.2530 1.3165 1.3980 1.5270 1.6509 1.8799 5.5406 3.4619 1.4157 1.3525 1.1622 2.2213 1.1604 2.1730 1.2021 1.1191 1.2052 1.2853 1.1109 1.0774 1.0554 1.0434 1.3812 1.0701 2.2642 1.0877 7.0775 7.0237 5.9213 6.5398 6.1239 1.0710 1.0706 1.0336 1.0651 1.0565 1.0365 1.0820 1.0630 1.0619 1.0838 1.1010 1.0898 1.0940 1.0981 1.1082 1.0985 1.1007 1.0992 1.0986 1.0865 1.0871 1.0862 1.0918 1.0898 1.0946 1.0997 1.0942 1.0988 1.0734 0.0001 0.0007 0.0020 0.0037 0.0031 0.0061 0.0052 0.0065 0.0087 0.0098 0.0128 0.0178 0.0211 0.0307 0.0320 0.0311 0.0334 0.0639 0.0647 0.0772 0.1343 0.0352 0.0859 0.1312 0.1790 0.1610 0.3903 0.2884 0.3069 0.2812 0.4768 0.3467 0.4812 0.3753 0.3797 0.5095 0.6468 1.0095 0.9939 0.4552 1.2256 1.4275 1.5258 0.7677 0.4173 0.7098 1.5873 0.4456 0.3691 0.4623 1.3568 0.6452 1.2262 1.7409 0.5398 0.6377 0.5700 0.8139 0.6731 0.7611 3.8360 0.7507 0.7821 2.6307 2.0283 3.3340 0.7776 0.7957 1.3104 1.3611 2.2489 1.6187 1.3949 1.4588 1.6662 1.5386 1.6308 1.0622 1.3249 1.2737 1.5072 1.1182 2.6715 0.9266 0.8526 0.9478 1.4411 1.2057 1.1625 1.0716 1.7999 2.1858 1.1656 1.1960 1.5449 1.0655 1.0538 1.8000 1.2363 1.2516 1.3500 1.4393 1.6517 1.8030 2.0714 6.2399 3.9078 1.6049 1.5498 1.3620 2.6795 1.4074 2.6431 1.4786 1.3942 1.5100 1.6261 1.4080 1.3747 1.3486 1.3429 1.7819 1.3854 2.9417 1.4304 10.1621 10.3459 8.8217 9.9971 9.4131 5.1231 5.1724 5.2681 5.5266 5.4923 5.4101 5.6665 5.5716 5.5916 5.7236 5.9214 5.8651 5.8905 5.9583 6.0337 6.0032 6.1238 6.1336 6.2469 6.1949 6.2525 6.2860 6.3332 6.3669 6.4005 6.4815 6.4533 6.5222 7.4133 0.4154 0.5543 0.7764 0.4938 0.5374 1.3707 0.8455 2.3245 0.1572 0.2072 1.4718 0.9356 5.8345 1.3975 1.6476 0.5337 2.5096 2.1291 4.5704 3.7241 3.1233 0.5174 1.1283 2.5053 0.5734 3.5695 10.8819 6.3900 0.8057 0.7207 9.1701 0.9045 7.3708 10.9998 1.3182 4.7638 1.1271 1.9110 7.8655 0.6017 9.1941 1.1960 13.9123 13.3798 21.3713 20.2968 4.3633 66.5591 32.9146 109.7137 15.1652 14.9173 12.6016 4.6210 0.5119 0.1482 3.3542 3.0287 1.9959 2.8471 62.2106 1.2604 0.7298 16.3660 24.1952 8.8181 0.7460 0.3271 4.3406 11.1285 46.8745 80.1811 7.5409 17.6450 5.9194 16.9014 4.0999 4.8731 33.5777 6.1718 14.6205 46.4639 41.6032 1.1499 2.3573 44.5158 6.5415 42.1003 41.6985 5.6568 9.4287 114.3680 7.3993 4.4760 14.9723 0.3762 1.8005 114.9472 4.2721 0.2740 6.1370 37.4215 1.6955 4.1564 32.5614 1.5273 15.9642 0.6994 18.2041 21.5035 87.9483 18.3138 11.9832 29.1203 12.5904 37.6261 72.6849 24.2051 0.9076 8.3466 12.9962 13.7621 3.4770 17.5662 10.2571 79.9371 73.0501 1.5558 103.1480 6.9067 83.9320 125.9259 61.8647 26.0394 26.8798 34.6846 43.8125 4.9496 13.5789 36.0492 54.2376 40.3351 2.1644 22.3965 33.5645 23.9866 80.0338 44.4889 30.5942 6.6580 3.5418 5.1468 26.4083 3.9891 54.5940 9.3027 20.4757 21.0863 1.1328 8 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 0.01 0.00 -0.02 0.03 -0.05 -0.07 0.05 0.03 0.15 -0.01 -0.01 0.05 0.01 -0.02 -0.02 -0.02 0.04 0.00 0.01 -0.01 -0.05 -0.05 0.06 0.09 -0.05 -0.04 0.13 0.02 0.01 0.03 0.01 0.00 -0.01 0.02 0.01 0.04 0.03 0.02 0.06 0.03 0.02 0.08 0.00 0.01 -0.03 -0.09 0.05 0.18 0.00 -0.01 -0.05 0.02 0.01 0.05 0.05 -0.11 -0.08 0.01 -0.01 -0.04 0.02 0.00 0.02 0.02 0.00 0.00 -0.03 0.01 -0.13 0.00 0.00 -0.07 -0.06 0.00 -0.20 -0.04 0.00 -0.17 0.03 -0.05 0.02 -0.05 0.08 0.05 -0.02 0.08 -0.06 0.03 -0.04 -0.08 -0.01 0.02 -0.08 0.02 -0.05 0.00 -0.04 0.13 0.01 -0.11 0.12 0.16 -0.06 -0.13 0.23 0.01 -0.12 0.04 0.03 0.04 0.00 -0.01 -0.02 0.02 0.00 -0.02 0.12 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