Gaussian 09 GINC-KIMIK2124 CBGUSER 000029236 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:20,19,18,26,16,17,24,25,13,14,22,23,6,7,8,9,12,15,10,21,11,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:53OO1ONCCCCCC3C3CC3C3CC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s19;s3;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18761.inp" -scrdir="/scratch/" chk=000029236.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029236 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 11 19 11 15 21 8 9 12 6 7 10 11 8 27 28 9 29 30 31 32 33 34 13 14 15 35 36 16 37 17 38 39 40 18 41 18 42 43 20 44 45 46 47 48 22 23 24 49 25 50 26 51 26 52 53 1.3635 1.4311 1.2236 1.4215 1.3705 1.4659 1.4655 1.4627 1.5502 1.5502 1.538 1.5159 1.5331 1.0975 1.0992 1.5337 1.0996 1.0977 1.0972 1.0976 1.0955 1.0938 1.3924 1.3923 1.5204 1.0984 1.0979 1.3949 1.0862 1.3949 1.0836 1.0983 1.0929 1.3948 1.0861 1.395 1.0862 1.0861 1.5139 1.0957 1.0957 1.095 1.095 1.0936 1.3901 1.3902 1.3949 1.0855 1.3949 1.0862 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 8 8 9 6 6 6 7 7 10 5 5 5 8 8 27 5 5 5 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 5 5 13 1 1 2 4 4 4 15 15 35 10 10 16 10 10 17 3 3 3 12 12 39 13 13 18 14 14 18 16 16 17 1 1 1 20 20 44 19 19 19 46 46 47 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 21 9 12 12 7 10 11 10 11 11 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 13 14 14 2 5 5 15 35 36 35 36 36 16 37 37 17 38 38 12 39 40 39 40 40 18 41 41 18 42 42 17 43 43 20 44 45 44 45 45 46 47 48 47 48 48 22 23 23 24 49 49 25 50 50 26 51 51 26 52 52 25 53 53 115.4437 116.7958 110.7396 110.5282 110.5291 107.9827 114.0817 107.5485 110.4057 109.438 107.2837 113.4096 111.9327 109.7512 108.3684 106.3669 106.6482 113.5065 109.0766 111.3704 108.5512 108.078 105.95 110.8677 109.6213 111.2563 107.7984 110.1975 106.9597 111.5044 111.2166 111.4023 111.5189 104.1936 106.6986 119.8064 119.8273 120.3662 126.4125 109.5357 124.0518 110.6736 111.839 110.1499 109.9115 108.1387 105.9604 119.8169 121.4566 118.7254 119.8124 123.4286 116.7554 108.7425 111.764 106.0379 108.2067 112.2888 109.8335 120.0018 120.0128 119.9852 120.0053 120.0533 119.9411 119.9972 120.0009 120.0018 109.0031 109.4411 109.4443 109.7566 109.7646 109.4165 110.5834 110.5883 110.9696 106.8636 108.8562 108.866 119.6664 119.6486 120.6849 119.659 122.7264 117.5905 119.6502 120.5713 119.7785 120.0015 120.0323 119.965 120.0025 120.0038 119.9937 120.0018 120.0031 119.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 21 21 21 15 15 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 14 14 5 5 13 13 4 4 4 35 35 35 36 36 36 10 10 37 37 10 10 38 38 13 13 41 41 14 14 42 42 1 1 1 44 44 44 45 45 45 3 3 23 23 3 3 22 22 21 21 49 49 21 21 50 50 22 22 51 51 23 23 52 52 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 19 19 19 15 15 15 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 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 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 5 20 44 45 12 39 40 22 23 6 31 32 6 31 32 7 33 34 7 33 34 15 35 36 15 35 36 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 13 14 13 14 13 14 1 2 1 2 1 2 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 16 37 16 37 17 38 17 38 3 39 40 3 39 40 3 39 40 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 43 46 47 48 46 47 48 46 47 48 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 53 -0.0026 179.9752 179.9942 59.9491 -59.9491 -150.9203 -31.5316 88.131 -30.0008 150.0241 -60.1613 -179.0558 62.847 177.0054 58.1109 -59.9863 59.5438 -65.6169 175.4875 -177.6235 57.2158 -61.6797 -175.269 61.8173 -55.7377 61.7752 -61.1385 -178.6935 -49.5168 -172.5081 69.2801 -172.6501 64.3586 -53.8532 68.4915 -54.4997 -172.7115 48.6157 -72.5502 170.8629 173.9585 52.7926 -63.7943 -68.1733 170.6608 54.0739 -179.0067 0.9641 59.1857 -120.8435 -59.998 119.9728 63.1608 -116.8608 -179.7763 0.2021 -59.9725 120.0059 56.6144 176.6027 -67.0036 -178.4521 -58.4638 57.9299 -64.1127 55.8756 172.2694 -55.047 69.9452 -175.3264 66.4132 -168.5946 -53.8662 -179.1018 -54.1095 60.6189 179.9926 0.3756 0.022 -179.5951 -179.9824 -0.6968 -0.0118 179.2738 179.2619 57.6754 -63.7128 -56.7124 -178.2989 60.3129 58.5277 -63.0589 175.553 -0.0191 -179.902 179.6083 -0.2745 -0.0012 179.8306 -179.3335 0.4983 0.0062 -179.9226 179.8892 -0.0396 0.0039 179.9327 -179.828 0.1008 59.0767 -59.0932 179.984 178.9268 60.7569 -60.1659 -60.7821 -178.952 60.1251 -179.9616 -1.7898 0.0132 178.185 179.971 -0.0304 -0.0038 179.9948 -0.0146 179.5892 -178.2792 1.3246 -0.0042 -179.977 179.9971 0.0244 0.0067 179.9022 -179.5974 0.2981 0.0028 -179.8928 179.9755 0.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 17323 LenP2D= 52711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.64D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00342 0.00372 0.00518 0.00562 0.00585 0.00660 0.00689 0.01045 0.01274 0.01600 0.01785 0.01900 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02163 0.02172 0.02175 0.02185 0.02189 0.02195 0.02208 0.02220 0.02246 0.02266 0.03389 0.03958 0.04212 0.04358 0.04466 0.04861 0.05004 0.05148 0.05329 0.05496 0.05606 0.05685 0.05696 0.05797 0.05817 0.05861 0.05895 0.07022 0.07153 0.07587 0.08125 0.08356 0.08893 0.09043 0.09106 0.09208 0.09415 0.10982 0.11198 0.12456 0.12559 0.13360 0.13505 0.13572 0.15355 0.15584 0.15874 0.15911 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16008 0.16026 0.16074 0.16090 0.16152 0.17933 0.19996 0.21077 0.21534 0.21977 0.22008 0.22013 0.22025 0.22182 0.23067 0.23280 0.23625 0.24839 0.25015 0.25951 0.26624 0.27038 0.27801 0.28813 0.29071 0.29395 0.29894 0.30502 0.31027 0.31386 0.33728 0.33746 0.33816 0.33856 0.33907 0.33946 0.33976 0.34021 0.34039 0.34125 0.34162 0.34210 0.34242 0.34355 0.34400 0.34509 0.34571 0.34842 0.35195 0.35252 0.35256 0.35262 0.35268 0.35272 0.35276 0.35288 0.35322 0.35568 0.35695 0.35888 0.38301 0.41928 0.42261 0.42379 0.42774 0.43171 0.46212 0.46437 0.46482 0.46516 0.46842 0.47012 0.47367 0.49517 0.51785 0.52372 0.93183 RFO step: Lambda=-7.99135437D-08. 1 2 3 0.00188077 0.00000142 0.00000000 0.00000050 0.00000013 0.00000013 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 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 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-0.00005 -0.00013 -0.00009 -0.00012 0.00009 0.00006 -0.00002 -0.00002 0.00006 0.00006 -0.00006 -0.00005 -0.00003 -0.00003 0.00005 0.00001 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00002 2.63195 2.82875 2.37081 2.78314 2.65371 2.80387 2.80853 2.79955 2.93534 2.95007 2.93402 2.92553 2.91086 2.08536 2.09082 2.91129 2.08934 2.08504 2.08915 2.11916 2.11575 2.08830 2.68618 2.67776 2.90111 2.10945 2.08829 2.66556 2.07192 2.67229 2.06663 2.09277 2.09558 2.67297 2.07092 2.66871 2.07130 2.07063 2.88154 2.08814 2.08823 2.08494 2.08538 2.08872 2.67910 2.67949 2.67383 2.06732 2.66149 2.06837 2.66793 2.07131 2.67848 2.07088 2.06929 2.02707 2.05694 1.92937 1.97598 1.96933 1.88456 1.97531 1.94299 1.91622 1.90291 1.84098 1.95437 1.93002 1.88977 1.90953 1.88140 1.89721 1.96080 1.87977 1.92104 1.90988 1.90106 1.88999 1.93316 1.89246 1.95019 1.90502 1.91143 1.86995 1.94349 1.93904 1.90314 1.90906 1.90040 1.86674 2.08055 2.13696 2.06564 2.13638 1.95556 2.18999 1.92931 1.96849 1.90317 1.90409 1.88862 1.86759 2.11094 2.08802 2.08411 2.10764 2.10049 2.07505 1.85401 1.92941 1.91513 1.92114 1.94439 1.89976 2.09853 2.08883 2.09583 2.10170 2.08702 2.09447 2.08184 2.10076 2.10057 1.86266 1.89064 1.88529 1.96822 1.96653 1.88746 1.93571 1.93681 1.91586 1.89240 1.89113 1.89072 2.17050 2.01351 2.09917 2.08108 2.11468 2.08742 2.09018 2.07065 2.12236 2.11024 2.07895 2.09399 2.10403 2.08379 2.09536 2.08166 2.10069 2.10084 -0.03740 3.05308 3.11939 0.99560 -1.04498 -3.13694 -1.05311 1.04238 -0.00037 3.14152 -1.04789 -3.13780 1.08836 3.00631 0.91639 -1.14063 1.02843 -1.10423 3.12580 -3.02213 1.12840 -0.92475 -2.63206 1.51421 -0.55790 1.44314 -0.69377 -2.76588 -0.92865 -3.06313 1.14322 -3.05350 1.09520 -0.98163 1.15958 -0.97491 -3.05174 0.90771 -1.19678 3.02939 3.06868 0.96420 -1.09282 -1.20566 2.97305 0.91602 3.12969 -0.00205 1.02269 -2.10905 -1.02522 2.12623 0.66152 -2.53306 2.73882 -0.45577 -1.48748 1.60112 1.02132 3.10369 -1.13736 -3.11574 -1.03337 1.00876 -1.05550 1.02687 3.06900 -0.97731 1.17258 -3.07630 1.10971 -3.02359 -0.98928 -3.11036 -0.96048 1.07383 -3.12218 0.03562 0.00996 -3.11542 3.11896 -0.02451 -0.01285 3.12686 -3.09994 1.09401 -1.01510 -0.92579 -3.01502 1.15906 1.10026 -0.98897 -3.09808 -0.00047 -3.13964 3.12495 -0.01423 0.00633 -3.13749 -3.13340 0.00596 -0.00628 3.13961 3.13289 -0.00441 0.00338 3.14068 -3.13597 0.00133 1.04564 -1.05893 3.13486 3.11956 1.01499 -1.07441 -1.02076 -3.12534 1.06845 -3.14047 0.00259 0.00081 -3.13932 3.14089 0.00001 -0.00042 -3.14130 -0.00052 -3.14145 3.13963 -0.00130 -0.00027 -3.14137 3.14059 -0.00051 -0.00015 3.14151 3.14076 -0.00076 0.00055 -3.14111 -3.14153 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.007804 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.871192e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 11 19 11 15 21 8 9 12 6 7 10 11 8 27 28 9 29 30 31 32 33 34 13 14 15 35 36 16 37 17 38 39 40 18 41 18 42 43 20 44 45 46 47 48 22 23 24 49 25 50 26 51 26 52 53 1.3928 1.4968 1.2546 1.4727 1.4043 1.4838 1.4863 1.4815 1.5534 1.561 1.5525 1.5481 1.5403 1.1035 1.1064 1.5406 1.1056 1.1034 1.1055 1.1214 1.1196 1.1051 1.4215 1.417 1.5352 1.1163 1.1051 1.4105 1.0964 1.4141 1.0936 1.1075 1.1089 1.4145 1.0959 1.4122 1.0961 1.0957 1.5249 1.105 1.1051 1.1033 1.1035 1.1053 1.4177 1.4179 1.4149 1.094 1.4084 1.0945 1.4118 1.0961 1.4174 1.0959 1.095 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 15 8 8 9 6 6 6 7 7 10 5 5 5 8 8 27 5 5 5 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 5 5 13 1 1 2 4 4 4 15 15 35 10 10 16 10 10 17 3 3 3 12 12 39 13 13 18 14 14 18 16 16 17 1 1 1 20 20 44 19 19 19 46 46 47 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 21 9 12 12 7 10 11 10 11 11 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 13 14 14 2 5 5 15 35 36 35 36 36 16 37 37 17 38 38 12 39 40 39 40 40 18 41 41 18 42 42 17 43 43 20 44 45 44 45 45 46 47 48 47 48 48 22 23 23 24 49 49 25 50 50 26 51 51 26 52 52 25 53 53 116.1494 117.8546 110.5434 113.2022 112.8312 107.97 113.1861 111.3119 109.7975 109.028 105.4866 111.963 110.572 108.2729 109.4205 107.8008 108.7127 112.3475 107.7028 110.0655 109.4364 108.912 108.2908 110.7608 108.4259 111.7348 109.1624 109.5185 107.1346 111.3565 111.0963 109.0377 109.3802 108.8799 106.966 119.199 122.4531 118.3457 122.403 112.0382 125.486 110.5532 112.7911 109.0324 109.0911 108.2018 107.012 120.9527 119.6313 119.4096 120.7617 120.339 118.8993 106.2221 110.5487 109.7303 110.0747 111.4103 108.8433 120.2352 119.6818 120.0829 120.4206 119.5763 120.0029 119.2799 120.3667 120.353 106.7256 108.3309 108.0237 112.7717 112.6726 108.1318 110.9057 110.9685 109.7704 108.4333 108.3535 108.3283 124.3614 115.3616 120.277 119.2346 121.1525 119.6129 119.7557 118.6354 121.609 120.9091 119.1158 119.975 120.5525 119.391 120.0565 119.2711 120.3583 120.3706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 11 11 11 21 21 21 15 15 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 14 14 5 5 13 13 4 4 4 35 35 35 36 36 36 10 10 37 37 10 10 38 38 13 13 41 41 14 14 42 42 1 1 1 44 44 44 45 45 45 3 3 23 23 3 3 22 22 21 21 49 49 21 21 50 50 22 22 51 51 23 23 52 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 19 19 19 15 15 15 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 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 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 5 20 44 45 12 39 40 22 23 6 31 32 6 31 32 7 33 34 7 33 34 15 35 36 15 35 36 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 13 14 13 14 13 14 1 2 1 2 1 2 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 16 37 16 37 17 38 17 38 3 39 40 3 39 40 3 39 40 18 41 18 41 18 42 18 42 17 43 17 43 16 43 16 43 46 47 48 46 47 48 46 47 48 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 -2.1389 174.9161 178.708 57.0179 -59.8901 -179.78 -60.3848 59.6735 0.0464 180.0527 -60.0436 -179.7993 62.3532 172.2609 52.5051 -65.3423 58.9043 -63.2872 179.0681 -173.1969 64.6115 -53.0332 -150.8681 86.6908 -32.0368 82.6397 -39.8014 -158.529 -53.2412 -175.5372 65.4635 -174.9951 62.7089 -56.2905 66.3918 -55.9042 -174.9036 52.0246 -68.565 173.5746 175.8501 55.2604 -62.6 -69.0414 170.369 52.5086 179.4011 -0.0472 58.6779 -120.7705 -58.6643 121.8873 37.9897 -145.064 156.9924 -26.0613 -85.1467 91.7996 58.5471 177.8604 -65.1326 -178.5023 -59.1889 57.8181 -60.4367 58.8766 175.8836 -55.9869 67.1908 -176.2438 63.5975 -173.2248 -56.6594 -178.1932 -55.0155 61.5499 -178.8974 2.0286 0.5737 -178.5003 178.7094 -1.4001 -0.7434 179.147 -177.6294 62.666 -58.1748 -53.0494 -172.754 66.4052 63.0363 -56.6683 -177.5091 -0.0247 -179.8856 179.0514 -0.8096 0.3682 -179.7604 -179.5238 0.3476 -0.3638 179.886 179.4966 -0.2536 0.1943 179.9445 -179.6766 0.0737 59.9164 -60.6725 179.6178 178.7523 58.1635 -61.5463 -58.4865 -179.0754 61.2148 -179.9441 0.1445 0.0493 -179.8621 179.9649 0.007 -0.029 -179.987 -0.0289 -179.9906 179.8837 -0.0779 -0.0121 -179.9843 179.9446 -0.0276 -0.0115 179.9945 179.9498 -0.0442 0.0323 -179.9738 -179.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 AuxInfo=1/0/N:20,19,18,26,16,17,24,25,13,14,22,23,6,7,8,9,12,15,10,21,11,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:53OO1ONCCCCCC3C3CC3C3CC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s19;s3;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4363363 0.0719638 0.0661275 -9.95391 -9.95241 -9.94069 -9.92492 -9.91551 -9.91286 -9.91229 -9.90510 -9.90171 -9.90046 -9.89971 -9.89923 -9.89872 -9.89871 -9.89736 -9.89510 -9.89430 -9.89401 -9.89147 -9.89140 -9.89032 -1.03276 -0.98308 -0.95340 -0.85585 -0.79351 -0.77895 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0.01462 0.00497 -0.00925 0.01033 -0.00563 0.00892 0.02535 -0.00953 -0.01039 0.01779 0.02043 0.05791 0.15082 -0.02873 0.10504 -0.03833 -0.00867 0.00928 0.00536 0.01064 0.01875 0.00726 0.00128 -0.00323 0.00046 0.00004 0.00110 0.00025 0.00446 0.00292 0.00080 -0.00017 -0.00107 -0.00003 -0.01187 -0.06249 0.08685 0.20753 0.06287 -0.02260 -0.30426 -0.08803 0.06648 -0.13532 -0.32292 -0.29663 0.03246 -0.39113 -0.14496 -0.26075 -0.33553 -0.31697 -0.03159 -0.15979 0.16767 0.08550 -0.20490 0.05371 0.25372 0.16687 -0.39711 0.10198 -0.18322 0.02751 0.02219 -0.00402 -0.12390 0.20319 0.37395 -0.16246 0.01129 0.43877 -0.02920 -0.38043 -0.11541 0.09563 0.17956 0.00082 -0.57305 -0.16097 -0.14318 0.07220 0.11957 0.11153 -0.04388 -0.11675 -0.41362 -0.23004 -0.09498 -0.31784 -0.98739 -0.29805 -0.24429 0.25191 0.19278 0.08359 0.11532 -0.15911 0.04578 -0.04523 0.23616 -0.65850 -0.21446 0.11764 0.15184 1.38019 -0.24593 -1.51493 0.85972 0.29935 -1.53559 -0.93201 -0.36129 0.24039 0.98146 0.07975 -0.25217 0.01282 0.11285 0.06138 -0.09938 -0.31075 0.21923 -0.05735 -0.04365 0.14184 0.31398 -0.06211 -0.04215 0.43232 0.25535 0.08799 -0.13004 0.36916 -0.13913 -0.14105 -0.32604 0.15365 -0.55222 0.28234 -0.07420 0.62298 -0.69162 -1.22231 1.98787 0.50361 -0.20252 0.18842 -2.09134 -0.17533 0.79276 -0.51382 -1.30457 1.10694 -0.34710 -0.16600 -0.15164 -0.06317 0.07319 0.60038 -0.03323 -0.27488 0.22898 -0.25806 -0.03288 -0.35115 -0.23515 0.25578 0.02148 0.13660 -0.25557 -0.15129 -0.25853 -0.40981 -0.51325 0.96190 -0.28481 0.31577 0.02956 0.33543 -0.64421 -0.13085 -0.08549 0.40724 -0.02264 0.27666 0.11583 0.01832 0.06249 0.00907 -0.19822 -0.16728 0.10152 0.10068 -2.22287 0.07916 -0.69430 0.17015 0.32578 0.43021 0.35691 1.43770 -1.31962 -1.19228 1.10358 1.16914 1.20014 0.58133 0.31748 1.47280 0.32824 0.88124 0.10571 0.35503 -0.38353 0.42327 -2.26010 0.14980 0.03351 0.00630 -0.03425 -0.41203 -0.05187 -0.07063 0.00140 -0.00955 -0.00171 -0.01782 0.14845 -0.01541 -0.00042 -0.01023 0.01990 0.00602 0.00024 0.00613 -0.01381 0.00185 -0.00093 -0.00707 -0.00254 -0.00470 0.00062 -0.03908 0.00185 0.00113 -0.00083 0.01530 -0.03291 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 1 -2.5924 0.0450 1.1356 2.8306 -144.1654 -147.2099 -152.6633 7.5808 1.3424 -7.3546 3.8475 0.8029 -4.6504 7.5808 1.3424 -7.3546 -18.7865 -12.3074 10.1493 -30.2950 29.9028 18.5901 -20.7841 19.2017 -0.2514 -23.4947 -16903.5509 -2495.2965 -884.1743 24.1093 393.9751 65.8671 14.7843 -12.2582 3.7460 -3053.1818 -3164.1316 -571.3712 -106.9772 -13.6558 -102.8948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:20,19,18,26,16,17,24,25,13,14,22,23,6,7,8,9,12,15,10,21,11,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:53OO1ONCCCCCC3C3CC3C3CC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s19;s3;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3884774 0.0698514 0.0631845 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= 291 291 292 293 294 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 17111 LenP2D= 51835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.40D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 287 288 289 289 290 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1132.95895245063 -1133.04433838096 -0.085385930338 -1133.28499770870 -0.240659327739 -1132.14600500467 1.138992704031 -1133.30081035866 -1.154805353986 -1133.42358771664 -0.122777357985 -1133.42484009140 -0.001252374754 -1133.42526248478 -0.000422393380 -1133.42536497379 -0.000102489012 -1133.42537075760 -0.000005783812 -1133.42530610398 0.000064653622 -1133.42530666549 -0.000000561509 -1133.42530649376 0.000000171729 -1133.42530685013 -0.000000356370 -1133.42530687233 -0.000000022198 -1133.42530687346 -0.000000001128 -1133.42530687362 -0.000000000163 -1133.42530687364 -0.000000000020 -1133.42530687 18 1.129403311348e+03 -7.136599096919e+03 2.625895512524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869860. IVT= 318840 IEndB= 318840 NGot= 4160749568 MDV= 2937507489 LenX= 2937507489 LenY= 2937408452 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01994778e+00 1.76961592e-02 4.46765296e-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 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 -0.004028486 0.005026463 0.013045052 0.006669115 -0.025852112 -0.038113824 0.007356797 -0.034363842 0.016224730 0.006363279 0.004573568 0.005102742 0.006364394 0.007908744 0.001988890 0.002416167 0.002786424 0.007445530 -0.000848709 -0.001231585 -0.000236863 -0.006930856 0.008987377 0.003127300 -0.008564377 0.014418837 -0.004835704 0.024435461 -0.016669914 0.009429773 0.003707949 0.029447010 0.022908643 0.006803459 0.000452534 0.003423230 -0.003545122 0.002583751 -0.011037908 -0.006352627 0.005394440 0.011633899 -0.014646623 0.005734835 -0.004262524 -0.003827671 0.002274932 -0.009453138 -0.004738129 0.004354289 0.006831623 -0.011076289 0.009020228 0.001604009 -0.015401978 -0.026069759 -0.006991513 -0.001529125 0.005487305 0.007036591 -0.004665153 0.003653390 -0.003928799 0.001506740 0.020433581 -0.010470623 0.007787809 -0.015718407 0.007912241 0.001736820 0.006960784 -0.003142106 0.005519927 -0.004605302 0.002597834 0.013728602 0.009998717 -0.000067186 -0.005869409 -0.002138539 -0.000299606 0.000669481 0.005948025 -0.000383897 0.000014904 0.002807699 0.005018319 -0.003672504 -0.001671343 -0.004205241 0.003971844 -0.000784422 0.004575064 -0.002470160 -0.014087426 -0.006463512 -0.003947089 -0.010188263 -0.006546020 0.008175611 0.001911963 0.000104432 -0.000470292 -0.011465363 -0.008228784 0.000648781 0.000968311 0.005905342 0.004117602 -0.003568114 -0.005230802 0.005890822 -0.004745845 0.002386272 0.000920812 0.006315059 0.001476103 -0.007455170 0.005403516 -0.006855094 -0.002988874 0.001989257 -0.005698767 -0.002304862 0.002173758 0.005930082 -0.005448840 0.004263384 0.000167433 0.005953145 -0.003640757 -0.004578392 0.001268759 0.000195360 -0.007953958 -0.005493620 0.003337800 -0.000629098 0.002114672 -0.002948653 0.005628770 -0.001991514 -0.005491967 -0.002877024 -0.006513348 -0.000548819 -0.001308446 -0.003483928 -0.005314819 0.001787100 -0.000149896 0.005720274 -0.002971740 0.004701674 -0.002952296 0.003165168 0.005570030 0.003525936 0.000314397 0.038113824 0.008773361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1133.45394909122 -1133.45406375871 -0.000114667491 -1133.45406130807 0.000002450648 -1133.45420968121 -0.000148373143 -1133.45420953902 0.000000142186 -1133.45420992206 -0.000000383041 -1133.45421042601 -0.000000503952 -1133.45421047145 -0.000000045438 -1133.45421047276 -0.000000001310 -1133.45421047277 -0.000000000008 -1133.45421047282 -0.000000000053 -1133.45421047 11 1.127701646895e+03 -7.049224280014e+03 2.583310752599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869860. IVT= 318840 IEndB= 318840 NGot= 4160749568 MDV= 2937507489 LenX= 2937507489 LenY= 2937408452 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805934 -18.785637 -18.760526 -13.990929 -10.026499 -9.959560 -9.958502 -9.948322 -9.935863 -9.921662 -9.921004 -9.920676 -9.917193 -9.907756 -9.907101 -9.906800 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2.766668 2.945103 2.890217 2.854464 3.005996 2.935002 2.975628 2.962294 2.954915 2.849354 2.951588 2.984984 2.638294 2.734694 2.711033 2.653797 2.639978 2.689990 2.792727 2.719067 2.724474 2.601661 2.906847 2.710184 2.699093 2.557110 2.682793 2.821818 2.761384 2.852756 2.832575 2.838364 2.711817 2.689425 2.780462 2.816001 2.912510 3.183939 3.088834 3.269476 2.942883 2.955754 3.210766 3.867752 5.106459 5.369250 5.454734 57.409190 57.406733 57.402297 57.405048 57.405576 57.405746 57.406959 57.406260 57.405576 57.403467 57.410679 57.381864 57.390464 57.391840 57.399776 57.390134 57.390913 57.394856 57.392952 57.399578 57.381292 57.381983 80.072602 105.847609 105.841775 105.837082 1.127701646895D+03 PT9041.900S Wed May 3 09:26:16 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 1.13231 0.85929 0.94716 0.88753 1.13969 1.10194 1.21514 0.29891 0.25159 0.39778 1.13246 0.85918 0.97246 0.84305 1.13887 1.21047 1.05501 0.37363 0.37594 0.24520 1.13218 0.85951 0.93432 0.88967 0.97122 1.18193 1.32922 0.12621 0.36715 0.46607 1.15936 0.83085 0.83169 0.74990 0.91006 1.14184 0.97876 0.04978 0.29683 0.08474 1.17426 0.81371 0.71925 0.60551 0.87905 0.85571 0.88517 -0.00349 -0.01326 -0.03895 1.17423 0.81407 0.71863 0.68412 0.89416 0.92063 0.86845 0.12032 0.17169 0.16002 1.17425 0.81407 0.72079 0.66054 0.85769 0.90054 0.91813 0.07854 0.18490 0.18857 1.17427 0.81410 0.72830 0.64882 0.85003 0.89074 0.91585 0.07588 0.15966 0.18000 1.17424 0.81413 0.72797 0.64979 0.90335 0.94373 0.82121 0.10762 0.20299 0.08211 1.17436 0.81377 0.75477 0.39447 0.85164 0.81518 0.93573 -0.02532 0.07997 -0.26928 1.17454 0.81375 0.80132 0.25397 0.77606 0.87091 0.82939 0.12056 0.09365 0.10509 1.17427 0.81409 0.73404 0.61615 0.82336 0.89492 0.94608 0.03288 0.14090 0.19633 1.17430 0.81399 0.75050 0.53152 0.87348 0.83531 0.94181 0.11714 0.16576 0.19255 1.17432 0.81396 0.75092 0.55072 0.87024 0.83163 0.94396 0.11718 0.14722 0.20489 1.17432 0.81408 0.74543 0.62578 0.76148 0.89311 0.97107 0.04164 0.13967 0.19461 1.17437 0.81408 0.75403 0.52599 0.86545 0.82254 0.93911 0.11691 0.16004 0.09411 1.17437 0.81404 0.75361 0.52561 0.86392 0.82264 0.93966 0.11316 0.16634 0.09393 1.17438 0.81412 0.75512 0.52183 0.87580 0.83112 0.92021 0.18265 0.20669 -0.03581 1.17431 0.81423 0.74845 0.57780 0.92135 0.77333 0.92956 0.10380 0.06881 0.12260 1.17418 0.81433 0.72681 0.67288 0.90005 0.92863 0.90940 0.16881 0.20788 0.18144 1.17439 0.81400 0.77964 0.24339 0.82904 0.88557 0.85583 -0.07131 0.01600 0.09956 1.17427 0.81412 0.74991 0.50356 0.93464 0.90006 0.82975 0.10660 0.10808 0.24305 1.17431 0.81410 0.75018 0.52471 0.90721 0.92268 0.82097 0.04935 0.20560 0.22226 1.17438 0.81409 0.75487 0.51880 0.90819 0.91127 0.80315 -0.01592 0.17109 0.19861 1.17439 0.81414 0.75774 0.49802 0.92117 0.89670 0.80398 0.10285 0.02548 0.20576 1.17435 0.81417 0.75321 0.51117 0.92360 0.89730 0.81368 0.13287 0.06239 0.17431 0.51491 0.25367 0.51517 0.26509 0.51457 0.25545 0.51629 0.26887 0.51994 0.25768 0.52134 0.28153 0.51789 0.23348 0.52486 0.26944 0.51823 0.28493 0.51796 0.25149 0.52079 0.23101 0.52387 0.22061 0.51586 0.25909 0.52626 0.24610 0.52101 0.24845 0.52134 0.24905 0.52074 0.24653 0.51845 0.25920 0.51796 0.25780 0.51212 0.25351 0.51283 0.26152 0.51197 0.27263 0.52087 0.22328 0.51609 0.23010 0.52099 0.24965 0.52040 0.24723 0.52049 0.24835 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 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 -0.231339 -0.206267 -0.257482 -0.033799 0.123049 -0.526321 -0.498024 -0.437645 -0.427135 0.474707 0.160770 -0.373014 -0.396358 -0.405036 -0.361190 -0.266633 -0.267272 -0.246093 -0.234235 -0.684422 0.373885 -0.364032 -0.391374 -0.238521 -0.200238 -0.257046 0.231418 0.219737 0.229984 0.214845 0.222378 0.197133 0.248637 0.205698 0.196840 0.230547 0.248194 0.255516 0.225055 0.227638 0.230534 0.229612 0.232728 0.222352 0.224234 0.234370 0.225657 0.215401 0.255849 0.253813 0.229358 0.232374 0.231161 0.00000 -9.95956 -9.95850 -9.94832 -9.93586 -9.92166 -9.92100 -9.92068 -9.91719 -9.90776 -9.90710 -9.90680 -9.90601 -9.90451 -9.90333 -9.90330 -9.90184 -9.89835 -9.89806 -9.89719 -9.89669 -9.89606 -1.00817 -0.96191 -0.92945 -0.84548 -0.78508 -0.76846 -0.74823 -0.70569 -0.69751 -0.68499 -0.67438 -0.67348 -0.66988 -0.64725 -0.61084 -0.58430 -0.57181 -0.55985 -0.54266 -0.53866 -0.53172 -0.52365 -0.51759 -0.49156 -0.48069 -0.47028 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 1.13241 0.85923 0.95079 0.90404 1.17395 1.05417 1.18553 0.37771 0.24212 0.38515 1.13252 0.85914 0.97278 0.86545 1.09524 1.22902 1.05570 0.39858 0.41511 0.22388 1.13232 0.85937 0.94281 0.90968 0.95930 1.16533 1.30752 0.15951 0.37656 0.46274 1.15939 0.83089 0.82850 0.75655 0.89938 1.15845 0.95552 0.05641 0.34092 0.08344 1.17433 0.81376 0.71859 0.61864 0.86483 0.83984 0.88637 -0.00249 0.00589 -0.03871 1.17425 0.81410 0.71928 0.68070 0.89355 0.91379 0.86630 0.11057 0.14357 0.15616 1.17428 0.81410 0.72234 0.65731 0.85160 0.89582 0.91626 0.06352 0.17506 0.18776 1.17433 0.81412 0.72788 0.66277 0.84372 0.88804 0.89740 0.09754 0.16572 0.16359 1.17432 0.81414 0.72836 0.65755 0.90136 0.92518 0.80761 0.12162 0.20335 0.08253 1.17442 0.81379 0.75148 0.43819 0.83976 0.80898 0.92250 -0.00722 0.07690 -0.24227 1.17467 0.81375 0.80128 0.31204 0.74433 0.84011 0.83799 0.15660 0.07640 0.06332 1.17431 0.81413 0.73193 0.64502 0.80505 0.87747 0.95719 0.02494 0.13318 0.20121 1.17436 0.81401 0.75112 0.55441 0.85554 0.83143 0.93293 0.11740 0.15762 0.17891 1.17437 0.81400 0.74993 0.57347 0.85560 0.82903 0.93287 0.12742 0.14346 0.20523 1.17443 0.81408 0.74793 0.62267 0.74039 0.87295 0.96698 0.03651 0.12446 0.21207 1.17441 0.81411 0.75356 0.53961 0.85198 0.82290 0.93077 0.12822 0.14767 0.09876 1.17441 0.81409 0.75323 0.53701 0.84871 0.82536 0.93068 0.12141 0.16599 0.07745 1.17442 0.81415 0.75507 0.53816 0.86128 0.83215 0.90972 0.18532 0.20039 -0.02910 1.17444 0.81420 0.75045 0.60194 0.90871 0.75627 0.90922 0.14686 0.06912 0.09393 1.17422 0.81436 0.72607 0.68308 0.92293 0.91099 0.88701 0.21061 0.19078 0.15554 1.17448 0.81406 0.77885 0.28893 0.80235 0.91945 0.80571 -0.08831 -0.05730 0.19416 1.17432 0.81419 0.74779 0.52090 0.93483 0.89917 0.80310 0.08638 0.08694 0.28179 1.17435 0.81413 0.74998 0.54455 0.90329 0.93551 0.78757 0.03696 0.18416 0.24884 1.17442 0.81412 0.75470 0.53301 0.90837 0.93667 0.75449 -0.03185 0.13614 0.24344 1.17443 0.81417 0.75734 0.51246 0.92655 0.91986 0.75333 0.08391 0.01116 0.24411 1.17439 0.81421 0.75232 0.52608 0.92836 0.90593 0.77767 0.12559 0.00097 0.25255 0.51125 0.26512 0.51173 0.27890 0.51147 0.26242 0.51233 0.26294 0.51693 0.26849 0.51136 0.29566 0.51030 0.27304 0.51821 0.27772 0.51066 0.28580 0.51459 0.26484 0.51433 0.23063 0.51937 0.22978 0.51319 0.26499 0.51626 0.27195 0.51622 0.25767 0.51632 0.25942 0.51594 0.25495 0.51280 0.25844 0.51286 0.25799 0.50852 0.25824 0.50884 0.26362 0.50722 0.27981 0.51675 0.23342 0.51211 0.23972 0.51629 0.26157 0.51614 0.25811 0.51588 0.25758 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 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 -0.265092 -0.247414 -0.275137 -0.069445 0.118954 -0.472251 -0.458050 -0.435109 -0.416026 0.423457 0.179512 -0.364416 -0.367727 -0.405386 -0.312476 -0.261984 -0.248338 -0.241564 -0.225147 -0.675590 0.367616 -0.349405 -0.379347 -0.223519 -0.197341 -0.258054 0.223633 0.209367 0.226105 0.224730 0.214576 0.192979 0.216665 0.204079 0.203545 0.220569 0.255043 0.250850 0.221820 0.211789 0.226118 0.224251 0.229110 0.228753 0.229148 0.233244 0.227533 0.212966 0.249828 0.248161 0.222138 0.225742 0.226536 0.00000 -8.97275250e-01 -9.16316245e-02 5.19780489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2806 -0.2329 1.3212 2.6459 -147.1306 -142.3308 -157.5299 5.3480 -4.6939 -3.4541 1.8665 6.6663 -8.5328 5.3480 -4.6939 -3.4541 -0.5265 -31.1382 17.8765 -25.4906 17.1359 -10.2165 -25.8669 17.4606 1.8920 -2.9445 -17326.7217 -2813.0209 -903.4823 -33.4019 -159.9190 212.7253 83.9719 -136.2519 43.4885 -3066.2387 -3419.5256 -641.9909 -23.4129 -48.5901 -74.9551 0 -1133.4542105 6.773E-9 2.659E-5 1.3877249,4.9562187,-6.3439437,3.9761252,-3.489775,-2.5680133 C01 [X(C22H27N1O3)] -0.8972752 -0.0916316 0.5197805 @ 0.000067927 0.000058677 -0.000011229 0.000012118 0.000005481 -0.000004913 0.000024270 0.000028297 -0.000032329 -0.000022150 -0.000010853 -0.000034258 0.000095041 -0.000033103 0.000096414 -0.000061456 0.000055029 -0.000103049 -0.000011372 -0.000001235 -0.000033446 0.000053830 -0.000032446 -0.000010850 0.000014341 0.000033345 0.000072263 -0.000076845 0.000034776 -0.000064266 -0.000101166 -0.000033787 0.000020700 0.000017792 0.000023067 0.000010332 0.000049571 -0.000021631 0.000019629 0.000044299 -0.000038858 0.000009103 -0.000001887 -0.000005818 0.000008901 -0.000016530 0.000019521 0.000011838 -0.000007223 0.000010397 0.000019568 -0.000002868 -0.000003001 -0.000006659 -0.000035396 -0.000046824 -0.000050248 0.000002539 -0.000005088 -0.000025523 -0.000025912 -0.000039250 0.000031326 -0.000017468 -0.000034358 0.000004539 -0.000021991 0.000020238 -0.000002237 0.000014964 0.000019030 -0.000000500 0.000004738 -0.000019579 0.000003493 0.000003255 0.000016105 0.000001853 0.000004096 -0.000015930 0.000027514 -0.000005206 -0.000005775 0.000021789 0.000010188 0.000002372 0.000004872 -0.000002241 0.000011914 0.000002917 -0.000013746 0.000014990 0.000009242 -0.000003966 0.000008377 -0.000003009 -0.000002315 -0.000014691 -0.000020087 0.000007874 -0.000009522 -0.000013640 -0.000007066 -0.000007470 -0.000000535 0.000001385 -0.000016314 0.000001056 -0.000002431 0.000004724 0.000001055 -0.000005800 0.000008841 0.000009848 -0.000005363 -0.000000549 0.000004216 -0.000003387 -0.000003164 0.000000490 0.000002471 0.000005391 -0.000000941 -0.000002011 -0.000003610 0.000005320 -0.000001811 0.000003860 0.000000887 0.000005198 -0.000000259 0.000007046 0.000003535 0.000006580 0.000004728 -0.000002438 0.000002022 0.000006076 0.000000495 0.000001138 0.000004684 -0.000000205 0.000002250 -0.000010610 0.000006736 0.000017129 -0.000001385 0.000012326 -0.000008085 -0.000002196 -0.000004120 0.000001502 0.000005258 0.000000563 -0.000001255 0.000001037 0.000004818 -0.000002600 0.000003919 326.24029999999976 AuxInfo=1/0/N:20,19,18,26,16,17,24,25,13,14,22,23,6,7,8,9,12,15,10,21,11,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:53OO1ONCCCCCC3C3CC3C3CC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s19;s3;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000029236 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:20,19,18,26,16,17,24,25,13,14,22,23,6,7,8,9,12,15,10,21,11,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:53OO1ONCCCCCC3C3CC3C3CC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s19;s3;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31800.inp" -scrdir="/scratch/" chk=000029236-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 000029236 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000476 0.000060 0.042738 0.015709 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.423151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2204.7576849558 314 732 314 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H27NO3 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 0 326.24029999999976 AuxInfo=1/0/N:20,19,18,26,16,17,24,25,13,14,22,23,6,7,8,9,12,15,10,21,11,5,4,2,1,3/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,24.1/rA:53OO1ONCCCCCC3C3CC3C3CC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s2s5;s4;s10;s10;s3s12;s13;s14;s16s17;s1;s19;s3;s21;s21;s22;s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s16;s17;s18;s19;s19;s20;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3884774 0.0698514 0.0631845 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= 22155 NPrTT= 112255 LenC2= 17111 LenP2D= 51835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.40D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 287 287 288 288 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1133.01206658682 -1133.05034616387 -0.038279577040 -1133.28151541880 -0.231169254932 -1132.41561486226 0.865900556537 -1133.37613618873 -0.960521326471 -1133.45055095847 -0.074414769735 -1133.45374794727 -0.003196988807 -1133.45397398637 -0.000226039098 -1133.45401839391 -0.000044407542 -1133.45424723165 -0.000228837738 -1133.45425065127 -0.000003419620 -1133.45424823261 0.000002418660 -1133.45425306181 -0.000004829197 -1133.45425331335 -0.000000251544 -1133.45425332196 -0.000000008604 -1133.45425332233 -0.000000000373 -1133.45425332235 -0.000000000024 -1133.45425332233 0.000000000019 -1133.45425332 18 1.127701488935e+03 -7.049224100809e+03 2.583310673595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 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= 640000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.06D+02 9.37D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.22D+02 3.51D+00. 159 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 4.24D-01 6.28D-02. 159 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 1.04D-04 6.40D-04. 95 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 2.58D-08 1.74D-05. 5 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.11D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.59D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 738 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.487 20.345 241.270 8.379 -2.713 189.609 469.421 42.063 427.719 18.117 -2.822 384.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8469.400S Wed May 3 10:01:55 2017 -18.80593 -18.78564 -18.76053 -13.99093 -10.02651 -9.95955 -9.95850 -9.94832 -9.93587 -9.92167 -9.92101 -9.92067 -9.91719 -9.90776 -9.90711 -9.90681 -9.90602 -9.90451 -9.90334 -9.90329 -9.90183 -9.89835 -9.89806 -9.89719 -9.89669 -9.89606 -1.00817 -0.96191 -0.92945 -0.84548 -0.78508 -0.76846 -0.74823 -0.70569 -0.69751 -0.68499 -0.67438 -0.67348 -0.66988 -0.64725 -0.61084 -0.58430 -0.57181 -0.55985 -0.54266 -0.53867 -0.53172 -0.52365 -0.51759 -0.49156 -0.48069 -0.47028 -0.44422 -0.43773 -0.43504 -0.42712 -0.42404 -0.41677 -0.41148 -0.40371 -0.39970 -0.39829 -0.39103 -0.38727 -0.38149 -0.37588 -0.37152 -0.36931 -0.36407 -0.35385 -0.35247 -0.34852 -0.34542 -0.33285 -0.32491 -0.32053 -0.31835 -0.31734 -0.31370 -0.30997 -0.30733 -0.30547 -0.30310 -0.29591 -0.28194 -0.27561 -0.27272 -0.26837 -0.25762 -0.23135 -0.22673 -0.22252 -0.21687 -0.18888 -0.16739 -0.05596 -0.03969 -0.03382 -0.02844 -0.02126 0.04741 0.04911 0.07434 0.07934 0.08555 0.09194 0.09298 0.10022 0.10249 0.10767 0.11073 0.11507 0.12240 0.12891 0.12975 0.13092 0.13525 0.13731 0.13952 0.14134 0.14591 0.14777 0.15368 0.15538 0.15886 0.16259 0.16404 0.16737 0.17163 0.17458 0.17900 0.18198 0.18604 0.18766 0.19011 0.19411 0.20495 0.20787 0.21588 0.21633 0.22232 0.22536 0.22693 0.23001 0.23530 0.24366 0.24735 0.25598 0.25819 0.26624 0.26777 0.27123 0.27285 0.27797 0.27978 0.28362 0.28986 0.29574 0.29824 0.30420 0.30830 0.31244 0.32007 0.32904 0.33518 0.33834 0.33931 0.34541 0.35541 0.35873 0.35954 0.36449 0.36623 0.37154 0.37421 0.37622 0.38007 0.38409 0.39006 0.39760 0.40397 0.40495 0.40690 0.40816 0.41359 0.41619 0.42560 0.42822 0.43587 0.43998 0.44351 0.44558 0.45064 0.46374 0.46539 0.47257 0.47781 0.48499 0.48632 0.49809 0.49897 0.50162 0.51426 0.52184 0.53959 0.56609 0.57676 0.58366 0.58783 0.59748 0.60478 0.61125 0.61835 0.62429 0.62963 0.63346 0.64820 0.65405 0.66327 0.67034 0.71372 0.71508 0.72326 0.73066 0.77032 0.78701 0.79783 0.82687 0.83414 0.85023 0.85647 0.86468 0.86860 0.86923 0.88397 0.90516 0.90877 0.91203 0.92101 0.92788 0.94270 0.95283 0.95564 0.96235 0.97219 0.97825 0.98196 0.99570 1.01301 1.02123 1.02597 1.04678 1.05285 1.06008 1.06558 1.06786 1.07957 1.08454 1.09062 1.10725 1.11735 1.13722 1.14577 1.14766 1.15963 1.17843 1.17959 1.18742 1.21224 1.21800 1.24970 1.25975 1.26910 1.28144 1.29407 1.31374 1.33080 1.35874 1.38063 1.43138 1.45711 1.49269 1.50180 1.54126 1.62066 1.73768 1.80475 1.81908 22.28227 22.32866 22.48018 22.49296 22.51313 22.53392 22.55450 22.55802 22.56184 22.58612 22.60048 22.61537 22.63190 22.63570 22.66021 22.67272 22.67857 22.68716 22.71101 22.74575 22.77424 22.78541 31.55034 41.52661 41.57032 41.59177 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 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 -0.265010 -0.247369 -0.275149 -0.069508 0.119263 -0.472197 -0.458187 -0.435115 -0.415866 0.423157 0.179244 -0.364417 -0.367657 -0.405215 -0.312462 -0.261954 -0.248346 -0.241590 -0.225260 -0.675539 0.367676 -0.349458 -0.379340 -0.223555 -0.197358 -0.258030 0.223618 0.209319 0.226121 0.224716 0.214595 0.192977 0.216667 0.204065 0.203539 0.220577 0.255025 0.250836 0.221805 0.211775 0.226108 0.224251 0.229125 0.228785 0.229170 0.233235 0.227530 0.212960 0.249840 0.248175 0.222147 0.225754 0.226528 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 -0.265010 -0.247369 -0.275149 -0.069508 0.119263 -0.039260 -0.007350 -0.027542 0.004866 0.423157 0.179244 0.059698 -0.112632 -0.154379 0.121118 -0.035846 -0.024094 -0.012465 0.232695 -0.001813 0.367676 -0.099618 -0.131164 -0.001409 0.028396 -0.031502 0.00000 -8.90059793e-01 1.24344685e-01 -5.25294724e-01 3.21487364e+02 2.03448006e+01 2.41270057e+02 8.37870417e+00 -2.71283290e+00 1.89609396e+02 -4.9275 -0.0008 0.0006 0.0008 6.1927 9.0840 17.2801 20.9478 23.5900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2007 20.8485 23.5240 29.3827 45.4218 64.9359 67.0764 72.0123 84.2394 116.4921 122.3002 136.6155 144.9374 146.6534 184.4637 202.8531 230.4136 240.6589 253.7021 261.8984 300.4265 307.1122 315.5034 338.7365 358.1685 372.4483 384.0691 403.5685 412.1435 445.9336 480.0893 495.2726 503.5424 520.3100 531.0355 557.6248 593.2780 610.5825 617.3143 638.9105 692.1029 697.7573 706.6510 747.1828 758.5698 767.7097 780.2136 799.3564 802.6511 812.7999 817.5953 821.4848 831.4960 854.2708 890.0465 893.8743 914.1831 935.1073 953.2686 961.2404 975.1885 978.9780 981.5449 986.6749 990.4136 995.8753 997.6462 1019.5915 1022.3450 1022.7175 1032.2115 1058.4927 1076.0053 1082.2076 1084.2411 1087.7148 1102.2821 1112.4066 1126.5781 1135.5545 1140.4480 1161.4892 1166.0939 1166.8996 1174.1044 1178.0771 1191.9445 1194.0449 1200.5539 1218.5081 1222.0470 1248.7160 1268.4881 1279.0746 1295.1936 1305.0223 1313.7052 1322.6372 1324.2992 1332.2526 1349.0607 1353.7890 1357.5572 1376.0176 1378.7557 1387.8303 1401.8253 1402.6071 1433.8466 1440.7357 1443.8162 1455.6104 1463.9458 1467.0189 1471.7911 1474.2434 1475.8877 1482.4283 1483.6747 1486.8195 1488.2430 1589.4300 1591.3792 1605.3199 1612.2566 1614.2099 2843.9732 2866.5392 2900.7278 2966.6996 2995.7507 3002.3218 3010.3568 3011.5386 3026.6399 3030.0784 3037.9031 3052.9974 3068.8575 3076.9273 3082.6869 3092.2282 3107.4480 3121.7351 3126.8566 3129.1906 3135.6593 3142.0325 3154.0847 3156.3308 3162.1810 3168.0255 3171.8264 4.6538 4.1959 4.2391 4.1682 3.7023 4.5658 3.1828 3.9083 5.2248 4.0110 2.9263 2.9256 2.6580 3.7874 3.8328 2.8005 4.9008 2.4789 3.0845 1.8619 2.8223 4.7755 2.6209 3.7905 2.9630 3.5369 2.0565 2.8373 2.9327 3.3199 4.2125 3.5336 2.8566 4.5498 3.7397 3.3429 3.7183 6.4073 6.2306 4.3501 2.0406 6.0945 1.7273 3.7911 1.6545 2.6626 3.3631 1.1049 2.7790 2.0133 1.3177 2.5271 1.2416 1.2517 1.4628 3.6726 1.8734 2.2265 2.2075 1.3666 6.0410 1.3928 1.2972 6.6211 5.7363 1.4560 2.1782 1.6775 2.2908 2.0421 2.3022 2.4975 1.8765 1.5510 1.9252 2.5947 2.8796 2.2414 2.9141 1.4704 2.4750 2.1423 1.6601 1.1920 1.0587 1.1690 1.4382 1.9976 1.1927 2.2105 2.4888 1.1352 1.3024 1.3969 1.3070 1.3895 1.3344 1.3345 1.3418 1.4090 1.3811 1.3617 1.4033 1.5567 5.9591 3.8936 1.2651 1.5636 2.0908 1.1320 2.3728 1.0987 1.0403 1.1144 1.2123 1.0623 1.3272 1.2096 2.0954 1.0680 1.2261 5.9673 6.4640 7.6331 6.2633 7.6864 1.0708 1.0708 1.0693 1.0561 1.0359 1.0623 1.0582 1.0628 1.0977 1.0877 1.0870 1.0985 1.1066 1.1011 1.1018 1.0985 1.1026 1.0848 1.0847 1.0881 1.0889 1.0935 1.0924 1.0960 1.0956 1.0986 1.1007 0.0008 0.0011 0.0014 0.0021 0.0045 0.0113 0.0084 0.0119 0.0218 0.0321 0.0258 0.0322 0.0329 0.0480 0.0768 0.0679 0.1533 0.0846 0.1170 0.0752 0.1501 0.2654 0.1537 0.2563 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