Gaussian 09 GINC-KIMIK2023 CBGUSER 000295317 EM64L-G09RevD.01 23-Apr-2018 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 348.2689999999997 0 1 AuxInfo=1/0/N:24,25,22,23,28,26,27,15,16,17,18,11,12,19,7,8,5,6,13,14,9,10,20,21,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4;s5s9;s6s10;;;s7;s8;s9s15;s10s16;s13s14;s1s3s13;s2s4s14;s5;s6;s7;s8;s13;s14;s26s27;s11;s12;s15;s16;s17;s18;s3;s4;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23605.inp" -scrdir="/scratch/" chk=000295317.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 20 21 9 20 35 10 21 36 7 11 22 8 12 23 15 24 16 25 11 17 12 18 29 30 19 20 26 19 21 27 17 31 18 32 33 34 37 38 39 40 41 42 43 44 45 46 47 48 49 28 50 28 51 52 1.2142 1.2142 1.4354 1.4057 1.0238 1.4354 1.4057 1.0238 1.4146 1.3983 1.4952 1.4146 1.3983 1.4952 1.4002 1.4948 1.4002 1.4948 1.4099 1.4012 1.4099 1.4012 1.0871 1.0871 1.399 1.5038 1.4011 1.399 1.5038 1.4011 1.3962 1.0906 1.3962 1.0906 1.0943 1.0943 1.0918 1.0973 1.0997 1.0997 1.0998 1.0997 1.0973 1.0992 1.0977 1.0991 1.0977 1.0991 1.0992 1.398 1.0923 1.398 1.0923 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 20 10 10 21 7 7 11 8 8 12 5 5 15 6 6 16 3 3 11 4 4 12 5 5 9 6 6 10 19 19 20 19 19 21 7 7 17 8 8 18 9 9 15 10 10 16 13 13 14 1 1 3 2 2 4 5 5 5 38 38 39 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 47 47 48 13 13 28 14 14 28 26 26 27 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 20 35 35 21 36 36 11 22 22 12 23 23 15 24 24 16 25 25 11 17 17 12 18 18 9 29 29 10 30 30 20 26 26 21 27 27 17 31 31 18 32 32 15 33 33 16 34 34 14 37 37 3 13 13 4 14 14 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 28 50 50 28 51 51 27 52 52 126.0553 115.584 118.3509 126.055 115.5839 118.3512 119.8439 120.6928 119.4633 119.8439 120.6928 119.4633 119.1551 120.932 119.9129 119.1551 120.932 119.9129 117.0847 122.5559 120.3593 117.0846 122.5559 120.3593 120.0712 119.4881 120.4407 120.0712 119.4881 120.4407 120.3181 120.6455 118.9997 120.3205 120.6451 118.9978 121.4797 119.7344 118.7859 121.4797 119.7344 118.7859 119.0908 120.7957 120.1135 119.0908 120.7956 120.1135 119.1452 120.427 120.4277 123.8317 123.3543 112.8131 123.831 123.3535 112.8147 112.8664 111.1521 111.161 107.0631 107.073 107.2337 111.1521 111.161 112.8665 107.2337 107.063 107.073 111.2854 112.5219 111.2909 106.9939 107.4779 106.9916 112.5219 111.2909 111.2853 106.9916 106.994 107.4778 119.6939 119.9741 120.3314 119.6942 119.9736 120.3316 120.1642 119.9179 119.9179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 35 35 9 9 35 35 21 21 36 36 10 10 36 36 11 11 22 22 7 7 22 22 7 7 7 11 11 11 12 12 23 23 8 8 23 23 8 8 8 12 12 12 5 5 24 24 5 5 5 15 15 15 6 6 25 25 6 6 6 16 16 16 3 3 17 17 3 3 11 11 4 4 18 18 4 4 12 12 20 20 26 26 19 19 26 26 19 19 20 20 21 21 27 27 19 19 27 27 19 19 21 21 7 7 31 31 8 8 32 32 13 13 50 50 14 14 51 51 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 26 26 26 26 27 27 27 27 9 9 9 9 20 20 20 20 10 10 10 10 21 21 21 21 7 7 7 7 11 11 11 11 22 22 22 22 22 22 8 8 8 8 12 12 12 12 23 23 23 23 23 23 15 15 15 15 24 24 24 24 24 24 16 16 16 16 25 25 25 25 25 25 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 26 26 26 26 19 19 19 19 21 21 21 21 27 27 27 27 17 17 17 17 18 18 18 18 28 28 28 28 28 28 28 28 11 17 11 17 1 13 1 13 12 18 12 18 2 14 2 14 15 24 15 24 9 29 9 29 38 39 40 38 39 40 16 25 16 25 10 30 10 30 41 42 43 41 42 43 17 31 17 31 44 45 46 44 45 46 18 32 18 32 47 48 49 47 48 49 5 29 5 29 15 33 15 33 6 30 6 30 16 34 16 34 14 37 14 37 1 3 1 3 28 50 28 50 13 37 13 37 2 4 2 4 28 51 28 51 9 33 9 33 10 34 10 34 27 52 27 52 26 52 26 52 179.3234 -0.8266 0.4855 -179.6645 -0.6065 179.7193 178.2025 -1.4717 179.32 -0.8305 0.4856 -179.665 -0.6086 179.7182 178.1968 -1.4764 0.0058 -179.9963 179.9998 -0.0023 0.0226 -179.9851 -179.9715 0.0208 179.9772 -59.7162 59.6515 -0.0287 120.2779 -120.3544 0.0059 -179.9963 180.0 -0.0023 0.0226 -179.9849 -179.9715 0.021 -59.7155 59.6522 179.9779 120.2785 -120.3538 -0.028 -0.0137 179.9801 179.9884 -0.0178 59.9735 -179.9529 -59.8784 -120.0287 0.045 120.1195 -0.0139 179.9799 179.9883 -0.0179 -179.9526 -59.8781 59.9737 0.0452 120.1197 -120.0285 179.8097 -0.1825 -0.0438 179.964 -179.8095 0.2379 0.0358 -179.9168 179.8091 -0.1834 -0.0439 179.9637 -179.8088 0.239 0.0359 -179.9164 -178.291 1.7098 -0.5138 179.487 112.1944 -68.1296 -65.6191 114.0569 1.0246 -178.7021 178.8307 -0.896 -178.2919 1.7074 -0.5147 179.4845 112.2391 -68.0859 -65.5743 114.1006 1.0253 -178.7012 178.8314 -0.8951 -0.007 179.9459 179.9991 -0.048 -0.007 179.9456 179.9991 -0.0483 -0.5069 179.4929 179.2188 -0.7814 -0.5072 179.4929 179.2183 -0.7816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 119976 LenC2= 16701 LenP2D= 50054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.32D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00498 0.00715 0.00829 0.00830 0.00834 0.00978 0.01224 0.01432 0.01441 0.01504 0.01505 0.01543 0.01552 0.01615 0.01641 0.01735 0.01766 0.01783 0.01841 0.01970 0.01972 0.02007 0.02023 0.02043 0.02046 0.02085 0.02094 0.02098 0.02100 0.02102 0.02106 0.02107 0.02110 0.02115 0.02116 0.02116 0.02135 0.02376 0.03285 0.04730 0.07135 0.07140 0.07156 0.07166 0.07179 0.07190 0.07215 0.07215 0.14660 0.15822 0.15919 0.15975 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16014 0.16025 0.16086 0.16438 0.21164 0.22129 0.22158 0.22374 0.22409 0.23226 0.23473 0.23491 0.23578 0.23931 0.24601 0.24643 0.24968 0.24988 0.24994 0.24999 0.25000 0.25000 0.25019 0.25085 0.25255 0.27066 0.31977 0.32423 0.32884 0.32904 0.32924 0.33366 0.33698 0.33710 0.33714 0.33715 0.33753 0.33776 0.33776 0.33777 0.33922 0.33934 0.33969 0.33978 0.34325 0.34411 0.34544 0.34553 0.34626 0.34735 0.34738 0.34773 0.35127 0.35153 0.37738 0.40242 0.40678 0.40899 0.41217 0.41335 0.41780 0.41793 0.43507 0.43743 0.43799 0.44225 0.44471 0.44685 0.44728 0.44824 0.45325 0.45630 0.45704 0.45893 0.45947 0.46108 0.46682 0.47810 0.55740 0.83249 0.98017 RFO step: Lambda=-7.60549089D-08. 1 2 0.00082657 0.00000050 0.00000022 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 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 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 2.40003 2.40003 2.69490 2.63593 1.93272 2.69491 2.63593 1.93272 2.70199 2.66653 2.86882 2.70198 2.66653 2.86882 2.67439 2.86817 2.67439 2.86817 2.68457 2.67802 2.68457 2.67803 2.07715 2.07715 2.67977 2.85382 2.67874 2.67976 2.85382 2.67875 2.66630 2.07229 2.66630 2.07229 2.06140 2.06140 2.07532 2.08505 2.09206 2.09187 2.09205 2.09187 2.08505 2.09273 2.08466 2.09277 2.08466 2.09277 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2.09186 2.08504 2.09271 2.08465 2.09277 2.08465 2.09277 2.09271 2.66621 2.06858 2.66621 2.06858 2.06904 2.24569 2.00746 2.02715 2.24570 2.00746 2.02714 2.07994 2.10714 2.09610 2.07994 2.10714 2.09611 2.06635 2.11084 2.10599 2.06635 2.11084 2.10599 2.04473 2.15490 2.08354 2.04472 2.15491 2.08354 2.12440 2.07423 2.08456 2.12440 2.07423 2.08455 2.14687 2.08308 2.05279 2.14685 2.08309 2.05280 2.14123 2.07376 2.06818 2.14123 2.07376 2.06818 2.07089 2.09218 2.12006 2.07089 2.09219 2.12006 2.10466 2.08927 2.08925 2.16279 2.11785 2.00246 2.16282 2.11785 2.00244 1.94660 1.94602 1.94471 1.88142 1.88060 1.86057 1.94602 1.94471 1.94660 1.86057 1.88142 1.88060 1.95015 1.93940 1.94979 1.88010 1.86070 1.87974 1.93940 1.94979 1.95015 1.87974 1.88010 1.86070 2.09745 2.06505 2.12067 2.09744 2.06505 2.12067 2.09907 2.09206 2.09206 3.08179 -0.06535 0.02586 -3.12128 -0.06364 3.09211 2.99147 -0.13596 3.08174 -0.06540 0.02578 -3.12136 -0.06348 3.09192 2.99167 -0.13611 0.00310 -3.14152 -3.13829 0.00028 -0.00314 3.14073 3.13825 -0.00106 3.13936 -1.03953 1.03700 -0.00203 2.10227 -2.10439 0.00310 -3.14151 -3.13828 0.00029 -0.00314 3.14074 3.13824 -0.00107 -1.03948 1.03704 3.13940 2.10233 -2.10434 -0.00198 0.00038 3.13797 -3.13820 -0.00061 1.03370 3.13420 -1.04919 -2.11098 -0.01049 2.08931 0.00038 3.13797 -3.13820 -0.00061 3.13423 -1.04916 1.03374 -0.01045 2.08935 -2.11094 3.13592 -0.00797 -0.00037 3.13893 -3.13214 0.02012 0.00380 -3.12714 3.13591 -0.00798 -0.00037 3.13893 -3.13212 0.02014 0.00380 -3.12712 -3.13320 0.00837 -0.02448 3.11710 2.59881 -0.55654 -0.51046 2.61738 0.04920 -3.09843 -3.12350 0.01206 -3.13319 0.00841 -0.02446 3.11715 2.59866 -0.55635 -0.51061 2.61756 0.04919 -3.09843 -3.12350 0.01207 -0.00386 3.12689 -3.14146 -0.01071 -0.00386 3.12688 -3.14147 -0.01072 -0.02483 3.11676 3.12299 -0.01861 -0.02484 3.11676 3.12298 -0.01861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.002908 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.763526e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 20 21 9 20 35 10 21 36 7 11 22 8 12 23 15 24 16 25 11 17 12 18 29 30 19 20 26 19 21 27 17 31 18 32 33 34 37 38 39 40 41 42 43 44 45 46 47 48 49 28 50 28 51 52 1.27 1.27 1.4261 1.3949 1.0228 1.4261 1.3949 1.0228 1.4298 1.4111 1.5181 1.4298 1.4111 1.5181 1.4152 1.5178 1.4152 1.5178 1.4206 1.4171 1.4206 1.4172 1.0992 1.0992 1.4181 1.5102 1.4175 1.4181 1.5102 1.4175 1.4109 1.0966 1.4109 1.0966 1.0908 1.0908 1.0982 1.1034 1.1071 1.107 1.1071 1.107 1.1034 1.1074 1.1032 1.1074 1.1032 1.1074 1.1074 1.4109 1.0947 1.4109 1.0947 1.0949 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 20 10 10 21 7 7 11 8 8 12 5 5 15 6 6 16 3 3 11 4 4 12 5 5 9 6 6 10 19 19 20 19 19 21 7 7 17 8 8 18 9 9 15 10 10 16 13 13 14 1 1 3 2 2 4 5 5 5 38 38 39 6 6 6 41 41 42 7 7 7 44 44 45 8 8 8 47 47 48 13 13 28 14 14 28 26 26 27 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 20 35 35 21 36 36 11 22 22 12 23 23 15 24 24 16 25 25 11 17 17 12 18 18 9 29 29 10 30 30 20 26 26 21 27 27 17 31 31 18 32 32 15 33 33 16 34 34 14 37 37 3 13 13 4 14 14 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 28 50 50 28 51 51 27 52 52 128.667 115.019 116.149 128.6689 115.018 116.1476 119.1715 120.7307 120.0978 119.1715 120.7306 120.0979 118.3937 120.942 120.664 118.3936 120.9422 120.664 117.154 123.4665 119.3788 117.153 123.4679 119.3784 121.7189 118.8436 119.4374 121.7191 118.8435 119.4372 123.0071 119.3519 117.6154 123.0071 119.3517 117.6156 122.6835 118.8179 118.4982 122.6836 118.8178 118.4982 118.653 119.874 121.4701 118.6531 119.8743 121.4697 120.5886 119.7058 119.7056 123.9185 121.3481 114.729 123.9191 121.3463 114.7288 111.5309 111.5002 111.4238 107.7965 107.7501 106.6029 111.5001 111.4237 111.5312 106.6028 107.7966 107.75 111.7327 111.1193 111.7169 107.7221 106.6097 107.7019 111.1192 111.717 111.7329 107.7019 107.7219 106.6097 120.1749 118.3162 121.508 120.1751 118.3164 121.5076 120.267 119.8664 119.8665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 35 35 9 9 35 35 21 21 36 36 10 10 36 36 11 11 22 22 7 7 22 22 7 7 7 11 11 11 12 12 23 23 8 8 23 23 8 8 8 12 12 12 5 5 24 24 5 5 5 15 15 15 6 6 25 25 6 6 6 16 16 16 3 3 17 17 3 3 11 11 4 4 18 18 4 4 12 12 20 20 26 26 19 19 26 26 19 19 20 20 21 21 27 27 19 19 27 27 19 19 21 21 7 7 31 31 8 8 32 32 13 13 50 50 14 14 51 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 26 26 26 26 27 27 27 9 9 9 9 20 20 20 20 10 10 10 10 21 21 21 21 7 7 7 7 11 11 11 11 22 22 22 22 22 22 8 8 8 8 12 12 12 12 23 23 23 23 23 23 15 15 15 15 24 24 24 24 24 24 16 16 16 16 25 25 25 25 25 25 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 26 26 26 26 19 19 19 19 21 21 21 21 27 27 27 27 17 17 17 17 18 18 18 18 28 28 28 28 28 28 28 11 17 11 17 1 13 1 13 12 18 12 18 2 14 2 14 15 24 15 24 9 29 9 29 38 39 40 38 39 40 16 25 16 25 10 30 10 30 41 42 43 41 42 43 17 31 17 31 44 45 46 44 45 46 18 32 18 32 47 48 49 47 48 49 5 29 5 29 15 33 15 33 6 30 6 30 16 34 16 34 14 37 14 37 1 3 1 3 28 50 28 50 13 37 13 37 2 4 2 4 28 51 28 51 9 33 9 33 10 34 10 34 27 52 27 52 26 52 26 176.6032 -3.7133 1.4999 -178.8166 -3.6245 177.1242 171.4323 -7.8191 176.5947 -3.723 1.5003 -178.8173 -3.6822 177.1846 171.3655 -7.7677 0.1777 -179.9909 -179.813 0.0185 -0.1806 179.9475 179.8101 -0.0617 179.8765 -59.5562 59.4211 -0.114 120.4532 -120.5694 0.1775 -179.991 -179.8123 0.0192 -0.1803 179.9483 179.8095 -0.0618 -59.5538 59.4233 179.8786 120.4565 -120.5665 -0.1111 0.022 179.7921 -179.8099 -0.0399 59.2628 179.611 -60.0774 -120.9096 -0.5614 119.7502 0.0219 179.7923 -179.8101 -0.0397 179.6131 -60.0753 59.2651 -0.5592 119.7524 -120.9072 179.6773 -0.4517 -0.0197 179.8514 -179.4603 1.1467 0.2165 -179.1765 179.6761 -0.4533 -0.0199 179.8507 -179.4593 1.1476 0.2164 -179.1767 -179.522 0.4794 -1.4044 178.5971 148.876 -31.8515 -29.2725 150.0001 2.8214 -177.5241 -178.96 0.6945 -179.5167 0.4819 -1.4012 178.5974 148.9302 -31.912 -29.216 149.9418 2.8194 -177.5244 -178.9642 0.6921 -0.2209 179.162 -179.9916 -0.6087 -0.2206 179.1624 -179.9917 -0.6088 -1.4243 178.5757 178.9325 -1.0675 -1.4233 178.5766 178.9316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2689999999997 AuxInfo=1/0/N:24,25,22,23,28,26,27,15,16,17,18,11,12,19,7,8,5,6,13,14,9,10,20,21,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4;s5s9;s6s10;;;s7;s8;s9s15;s10s16;s13s14;s1s3s13;s2s4s14;s5;s6;s7;s8;s13;s14;s26s27;s11;s12;s15;s16;s17;s18;s3;s4;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2685160 0.0587896 0.0534094 -10.00971 -9.94649 -9.94649 -9.92885 -9.92883 -9.92564 -9.92130 -9.92125 -9.91999 -9.90975 -9.90975 -9.90302 -9.90302 -9.90081 -9.90081 -9.89426 -9.89425 -9.89002 -9.89002 -9.88901 -9.88900 -9.88640 -9.88640 -0.98572 -0.98560 -0.86374 -0.86326 -0.80716 -0.78315 -0.78175 -0.72375 -0.71406 -0.70050 -0.70002 -0.69396 -0.69368 -0.63859 -0.63857 -0.61765 -0.61708 -0.58740 -0.58506 -0.56198 -0.55672 -0.54965 -0.53740 -0.51074 -0.50363 -0.50308 -0.47578 -0.46828 -0.44486 -0.44305 -0.42943 -0.42128 -0.41917 -0.41758 -0.41560 -0.40263 -0.39221 -0.39154 -0.38595 -0.38479 -0.38186 -0.37182 -0.36983 -0.36975 -0.35953 -0.35855 -0.35667 -0.35665 -0.34581 -0.34290 -0.34285 -0.33638 -0.33614 -0.33376 -0.33056 -0.31857 -0.31709 -0.30704 -0.30647 -0.29691 -0.29663 -0.26424 -0.26350 -0.25104 -0.24833 -0.21875 -0.21874 -0.21302 -0.20997 -0.18967 -0.18920 -0.06550 -0.06038 -0.03712 -0.03663 -0.02941 -0.02939 0.00455 0.00474 0.05258 0.05586 0.08071 0.08101 0.08666 0.08721 0.10017 0.10042 0.11115 0.11118 0.11836 0.11852 0.12737 0.12802 0.13001 0.13792 0.14392 0.14411 0.14819 0.14826 0.14844 0.14942 0.15552 0.15563 0.16426 0.16687 0.17086 0.17171 0.18252 0.18593 0.19410 0.19852 0.20007 0.20007 0.21674 0.21793 0.22001 0.22335 0.23136 0.23668 0.23834 0.24283 0.24697 0.25033 0.25430 0.25614 0.25907 0.26403 0.27310 0.27509 0.28340 0.28481 0.28797 0.28847 0.30115 0.30365 0.30689 0.30788 0.31591 0.31738 0.32166 0.32456 0.33996 0.34256 0.34619 0.35432 0.36152 0.36278 0.36459 0.36702 0.37015 0.37220 0.37532 0.37836 0.38051 0.38484 0.38522 0.39389 0.40161 0.40279 0.40322 0.40438 0.40484 0.40762 0.40794 0.41778 0.41919 0.42037 0.42177 0.42574 0.42950 0.44612 0.44885 0.45205 0.46661 0.46983 0.47926 0.48104 0.49418 0.49462 0.49874 0.50008 0.51604 0.51961 0.52728 0.52838 0.53327 0.54082 0.55394 0.56838 0.57348 0.58299 0.60158 0.60348 0.60519 0.61215 0.63420 0.64631 0.64679 0.65510 0.65524 0.65795 0.67054 0.67916 0.70153 0.70368 0.71120 0.71632 0.71968 0.74046 0.74987 0.76845 0.78194 0.79718 0.79757 0.81608 0.81769 0.83523 0.86431 0.86872 0.87108 0.87206 0.90217 0.91470 0.92357 0.94231 0.94551 0.96222 0.96454 0.97324 0.98047 1.00088 1.00326 1.01355 1.01444 1.01948 1.02124 1.04325 1.04605 1.05013 1.05685 1.06396 1.06486 1.08708 1.10163 1.11663 1.11996 1.13072 1.15495 1.15880 1.16016 1.16039 1.16392 1.18158 1.20698 1.20741 1.22285 1.23150 1.23803 1.28702 1.31001 1.31726 1.34266 1.34533 1.37640 1.37661 1.42363 1.44965 1.47281 1.48184 1.48859 1.70556 1.73047 22.28633 22.30887 22.33947 22.51356 22.52573 22.54765 22.54777 22.58798 22.59770 22.59961 22.60627 22.63567 22.63582 22.65161 22.65169 22.67109 22.69150 22.69660 22.69699 22.73020 22.73190 22.79486 22.81992 22.82001 31.50343 31.50451 41.55063 41.55787 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 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-0.00001 -0.00001 0.05432 -0.01070 -0.00004 0.00016 0.00000 0.06715 0.01434 0.00021 0.00000 -0.00008 -0.00002 -0.01166 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.0016 -1.4181 -0.0001 1.4181 -140.4687 -153.8230 -170.2248 -0.0042 16.8366 -0.0043 14.3701 1.0158 -15.3860 -0.0042 16.8366 -0.0043 -0.0547 -144.2645 0.0591 -0.0226 -198.6246 0.0232 -0.0226 -111.7772 -0.0044 17.9629 -20298.0536 -3584.7954 -1632.9242 -0.0531 641.3877 -0.0578 0.2525 626.2795 0.4159 -4241.8900 -3734.3017 -1045.0598 0.1087 235.4950 -0.0090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2689999999997 AuxInfo=1/0/N:24,25,22,23,28,26,27,15,16,17,18,11,12,19,7,8,5,6,13,14,9,10,20,21,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4;s5s9;s6s10;;;s7;s8;s9s15;s10s16;s13s14;s1s3s13;s2s4s14;s5;s6;s7;s8;s13;s14;s26s27;s11;s12;s15;s16;s17;s18;s3;s4;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1993241 0.0746926 0.0573765 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 119976 LenC2= 17343 LenP2D= 51620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.70D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.79076183446 -1186.71538571819 0.075376116267 -1187.15173987180 -0.436354153607 -1187.17415072827 -0.022410856470 -1187.36923676340 -0.195086035127 -1187.37881688670 -0.009580123299 -1187.37987601601 -0.001059129313 -1187.38008703985 -0.000211023839 -1187.38010099166 -0.000013951811 -1187.38028246442 -0.000181472758 -1187.38030096659 -0.000018502175 -1187.38029729646 0.000003670134 -1187.38030162957 -0.000004333116 -1187.38030178743 -0.000000157855 -1187.38030179082 -0.000000003390 -1187.38030179088 -0.000000000060 -1187.38030179103 -0.000000000149 -1187.38030179 17 1.182661090306e+03 -7.291452732478e+03 2.657498006712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. -6.19879585e-04 -5.57918439e-01 -5.28315217e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015874839 0.006784520 0.072894254 0.015902590 0.006797734 -0.072886942 -0.003879171 -0.003758990 0.004832803 0.003878742 -0.003758886 -0.004829953 0.001903017 0.000606896 -0.004591646 -0.001904237 0.000606356 0.004590085 -0.003263804 -0.001532945 0.004315245 0.003264676 -0.001532082 -0.004313859 0.016360349 0.009732978 -0.008053495 -0.016364944 0.009732752 0.008049795 0.000312018 0.001312970 0.005395564 -0.000309898 0.001313416 -0.005395785 -0.010516695 -0.003970291 0.003424854 0.010522150 -0.003968023 -0.003421723 -0.000720590 -0.000018848 0.002542875 0.000721380 -0.000018777 -0.002542502 0.003581693 0.005594201 0.016371056 -0.003576011 0.005595356 -0.016372742 0.000001092 -0.005874826 0.000003255 0.011652001 -0.008068018 -0.072756613 -0.011681908 -0.008078176 0.072748781 -0.004321800 -0.004489036 -0.006996518 0.004320615 -0.004490056 0.006998134 -0.007369349 -0.005199896 0.000973025 0.007370188 -0.005199586 -0.000970654 -0.005859428 0.006186931 0.004841480 0.005856749 0.006187515 -0.004846111 0.000000455 0.011215388 -0.000003779 0.003168676 0.001117606 -0.006175406 -0.003170735 0.001117171 0.006174735 -0.001929631 -0.000866116 0.002892923 0.001930400 -0.000865946 -0.002892245 -0.000342023 -0.001002048 -0.004019434 0.000341182 -0.001002792 0.004019893 0.001869649 0.002138315 0.002091050 -0.001868465 0.002138637 -0.002091463 0.000000350 -0.003006034 0.000000288 0.003162820 0.001881602 -0.002281331 -0.001811419 -0.004927417 0.000018654 -0.005170697 -0.000296754 -0.000907613 0.001811295 -0.004927096 -0.000018380 0.005169954 -0.000296987 0.000908997 -0.003163705 0.001881591 0.002280518 -0.001014316 -0.005243012 -0.002722017 0.000534236 0.001135242 0.003889313 -0.004708953 -0.000130034 -0.003632345 -0.000532984 0.001135577 -0.003889531 0.004707401 -0.000130595 0.003633238 0.001013362 -0.005243646 0.002721916 -0.001711827 0.000227073 0.000918676 0.001710621 0.000225469 -0.000918751 -0.000000233 0.003231617 -0.000000571 0.072894254 0.012782386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.40348190319 -1187.40351064367 -0.000028740483 -1187.40351066306 -0.000000019393 -1187.40351068499 -0.000000021928 -1187.40351071756 -0.000000032569 -1187.40351072011 -0.000000002550 -1187.40351072015 -0.000000000041 -1187.40351072017 -0.000000000015 -1187.40351072 8 1.181373719818e+03 -7.300984600661e+03 2.662767265818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743795 -18.743791 -14.050692 -14.050690 -10.014612 -10.014593 -9.955205 -9.955203 -9.938958 -9.938913 -9.937975 -9.925332 -9.925192 -9.924839 -9.918835 -9.918835 -9.912573 -9.912572 -9.909454 -9.909452 -9.902693 -9.902690 -9.898352 -9.898345 -9.897916 -9.897915 -9.894272 -9.894271 -0.957179 -0.956965 -0.870303 -0.869897 -0.803065 -0.781167 -0.779788 -0.723148 -0.715722 -0.699829 -0.698525 -0.693535 -0.692488 -0.641733 -0.640782 -0.620855 -0.619480 -0.589382 -0.588992 -0.566868 -0.558971 -0.553317 -0.539164 -0.511307 -0.508601 -0.507797 -0.479169 -0.469304 -0.446007 -0.445696 -0.426625 -0.421811 -0.419267 -0.419060 -0.412720 -0.404063 -0.392035 -0.391738 -0.387038 -0.384907 -0.381928 -0.379038 -0.368041 -0.366401 -0.361554 -0.357857 -0.357183 -0.357167 -0.346604 -0.346570 -0.345718 -0.341100 -0.340949 -0.329787 -0.329272 -0.319371 -0.312797 -0.311548 -0.311044 -0.299056 -0.298996 -0.266175 -0.264370 -0.250792 -0.246180 -0.221771 -0.221683 -0.213185 -0.209604 -0.193662 -0.193610 -0.088792 -0.081869 -0.039269 -0.036286 -0.036190 -0.029891 -0.001835 0.013417 0.039310 0.048293 0.079628 0.081037 0.085262 0.087165 0.093440 0.098764 0.102904 0.104084 0.113227 0.113366 0.126736 0.127743 0.130866 0.137766 0.141147 0.142075 0.142154 0.144866 0.149020 0.149242 0.150042 0.158285 0.163245 0.163493 0.164909 0.166914 0.175526 0.177207 0.184975 0.193759 0.195087 0.195157 0.209366 0.212169 0.212569 0.214175 0.219430 0.235437 0.236483 0.237124 0.244025 0.247873 0.251542 0.253149 0.258885 0.264844 0.266352 0.272511 0.279503 0.279548 0.282204 0.286667 0.294222 0.297178 0.304814 0.307044 0.312590 0.315614 0.317338 0.331912 0.335118 0.337547 0.346086 0.346903 0.352395 0.355910 0.358015 0.360067 0.361939 0.363310 0.366305 0.369811 0.371629 0.375359 0.381909 0.383361 0.386145 0.390869 0.391640 0.394990 0.395686 0.398298 0.400842 0.403341 0.406956 0.409318 0.417773 0.418160 0.427547 0.430009 0.435785 0.443604 0.453410 0.460328 0.465382 0.472740 0.478873 0.479220 0.487895 0.490369 0.500837 0.506114 0.514840 0.518949 0.523535 0.525833 0.528742 0.539483 0.564352 0.564602 0.579155 0.590431 0.594324 0.609950 0.612256 0.630222 0.630847 0.642157 0.642933 0.648858 0.656453 0.676381 0.690996 0.698985 0.707269 0.713301 0.723677 0.737439 0.754005 0.755192 0.782838 0.804270 0.815678 0.826160 0.829958 0.862067 0.862550 0.867266 0.879534 0.881521 0.898307 0.915073 0.926612 0.931040 0.944423 0.949364 0.950282 0.962738 0.979749 0.989309 0.990466 1.001162 1.001606 1.009313 1.010372 1.033955 1.040496 1.047972 1.059225 1.061997 1.066475 1.087582 1.093117 1.114952 1.116625 1.132164 1.145901 1.145937 1.159792 1.159973 1.164437 1.168858 1.193168 1.193811 1.212148 1.221433 1.257215 1.290380 1.297070 1.317875 1.323735 1.325548 1.361232 1.361588 1.411499 1.424630 1.452248 1.469367 1.469791 1.710366 1.716008 22.269161 22.308491 22.326785 22.498281 22.509730 22.543663 22.544157 22.586657 22.586831 22.591209 22.599232 22.623816 22.623894 22.640830 22.640838 22.667641 22.678118 22.679048 22.691528 22.712060 22.713707 22.767642 22.797498 22.797544 31.498605 31.499769 41.556565 41.557130 29.117309 29.117308 22.044485 22.044490 15.955437 15.957482 15.956689 15.956696 15.953322 15.953256 15.953748 15.954370 15.954219 15.955476 15.955603 15.955605 15.955558 15.955558 15.953570 15.953691 15.954591 15.954602 15.954211 15.954211 15.955911 15.955913 15.956006 15.956007 2.432861 2.440658 2.116704 2.117655 1.521931 1.523069 1.521175 1.632803 1.567397 1.571861 1.557973 1.568531 1.595916 1.526956 1.544580 1.488425 1.501965 1.650666 1.647477 1.522228 1.434267 1.412869 1.598508 1.268121 1.587364 1.596973 1.384292 1.259742 1.550718 1.409039 1.275286 1.331915 1.331887 1.331547 1.424400 1.272932 1.083187 1.020545 1.099548 1.236778 1.325967 1.339150 1.577316 1.397345 1.664165 2.082665 0.991388 0.990716 1.144930 1.137143 1.076032 1.238486 1.229431 1.668787 1.348113 1.306600 1.354575 1.511437 1.456152 1.405471 1.403357 1.423275 1.534179 1.227786 1.528348 1.194013 1.182546 2.326512 2.394403 1.518521 1.501976 1.660169 1.680695 1.574491 1.390986 1.395517 1.579684 1.874033 1.983852 1.380677 1.314752 1.128864 1.078747 1.359127 1.627388 1.423927 1.472979 1.754499 1.508407 1.066745 1.053705 1.173174 1.163300 1.261097 1.265807 1.115833 0.992381 0.985220 1.328727 1.102689 1.210017 1.269684 1.254688 1.725365 1.345348 1.538288 1.824873 1.341748 1.457937 1.671138 1.194057 0.782324 0.814096 1.095709 1.186090 1.779113 1.598920 1.635596 1.392683 1.223692 1.268858 1.626904 1.276125 1.338089 1.102591 1.369263 1.707174 1.515578 1.314762 1.811076 1.810500 1.487504 1.415068 1.452718 1.472727 1.565946 1.934390 1.467256 1.430470 1.313117 1.517200 2.517571 1.717199 1.503524 1.795478 1.946276 1.507258 2.137488 1.634251 1.407251 1.753485 1.620834 1.437184 1.752729 2.266851 1.688076 2.429814 2.008572 2.188921 1.856933 1.525796 1.955184 1.868484 1.560359 1.997792 1.879240 2.162389 1.833982 1.711838 2.063394 2.013705 2.303314 2.159129 2.197818 2.042057 1.569236 1.705800 2.186042 1.915366 1.705521 1.729960 2.901125 2.415869 1.963836 1.605757 1.712191 2.053903 1.663358 2.467069 2.532261 2.533122 2.620845 2.168172 2.091390 3.162461 2.659328 3.277606 3.328481 2.230501 2.323795 2.130105 2.106008 2.163064 2.489244 2.766905 2.368398 2.324822 2.430917 2.293783 2.184256 2.415403 2.587435 2.447160 2.447461 2.455775 2.687146 3.201798 3.210721 2.913684 2.473110 2.812095 2.739131 2.841013 2.784840 2.882442 3.012164 2.927516 2.854235 2.903565 2.962760 2.799002 2.787537 2.532160 2.536932 2.911066 2.929515 3.004328 2.871403 2.954197 2.784139 2.793267 3.011187 2.818531 2.829247 2.804757 2.806775 2.898556 2.552941 2.555036 2.752067 2.811195 2.646244 2.782523 2.802955 2.811934 2.587246 2.679895 2.629845 2.758969 2.793403 2.782068 2.759629 2.808282 2.697280 2.681743 3.617669 3.416510 3.101226 3.130611 3.504939 5.067652 5.079062 57.411262 57.411464 57.411352 57.414684 57.405678 57.412952 57.412703 57.406500 57.406674 57.399321 57.404236 57.394559 57.394523 57.402488 57.402443 57.387971 57.387760 57.387966 57.397679 57.395875 57.395873 57.382497 57.384276 57.384284 80.071721 80.072031 105.844581 105.844270 1.181373719818D+03 PT8649.800S 2018-04-23T00:53:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13242 0.85925 0.97094 0.84122 1.21422 1.12772 1.07545 0.38509 0.39424 0.20219 1.13242 0.85925 0.97094 0.84123 1.21421 1.12773 1.07546 0.38504 0.39425 0.20224 1.15918 0.83107 0.82448 0.76014 1.03073 1.08908 0.98780 0.26835 0.35521 0.17551 1.15918 0.83107 0.82447 0.76015 1.03072 1.08908 0.98781 0.26837 0.35519 0.17552 1.17436 0.81391 0.75684 0.37304 0.86955 0.82192 0.90838 -0.02906 0.08509 -0.17421 1.17436 0.81391 0.75684 0.37304 0.86956 0.82192 0.90837 -0.02910 0.08508 -0.17416 1.17434 0.81393 0.75487 0.37834 0.86229 0.82693 0.91626 0.00838 0.10880 -0.19260 1.17434 0.81393 0.75487 0.37835 0.86229 0.82694 0.91626 0.00834 0.10880 -0.19256 1.17437 0.81405 0.76568 0.29199 0.80795 0.81576 0.95852 -0.00899 0.08876 -0.23648 1.17437 0.81405 0.76568 0.29199 0.80795 0.81576 0.95851 -0.00902 0.08876 -0.23645 1.17429 0.81399 0.74504 0.55799 0.88762 0.84768 0.91618 0.25913 0.25961 0.23068 1.17429 0.81399 0.74504 0.55799 0.88763 0.84768 0.91617 0.25914 0.25961 0.23068 1.17431 0.81383 0.75471 0.41909 0.89567 0.92822 0.80192 -0.06331 -0.16980 0.16367 1.17431 0.81383 0.75471 0.41910 0.89566 0.92822 0.80193 -0.06329 -0.16984 0.16366 1.17437 0.81397 0.75229 0.54600 0.87363 0.82026 0.93308 0.17950 0.19663 0.15760 1.17437 0.81397 0.75229 0.54600 0.87364 0.82027 0.93307 0.17953 0.19662 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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0.317756 0.317792 0.230417 0.228121 0.227311 0.228839 0.227310 0.228841 0.228121 0.223988 0.232518 0.225509 0.232517 0.225509 0.223990 0.277514 0.277536 0.239020 0.00000 -1.09397160e-04 -1.84251254e+00 -1.61662754e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -4.6832 0.0000 4.6832 -160.0922 -157.2667 -171.6863 -0.0007 9.7387 -0.0007 2.9229 5.7484 -8.6712 -0.0007 9.7387 -0.0007 0.0576 -257.0096 0.0874 0.0027 -267.1688 0.0535 -0.0091 -135.6730 0.0476 26.8460 -16479.5899 -5995.5861 -1130.3207 0.1516 708.1068 0.3036 0.4662 1022.2858 0.4097 -3995.1082 -3017.4645 -1449.5337 0.0994 473.8391 0.0531 0 -1187.4035107 6.835E-9 2.272E-5 2.1730775,4.2737759,-6.4468534,-0.0005468,7.2405095,-0.0004991 C01 [X(C24H24N2O2)] -0.0001094 -1.8425125 -0.0000162 @ -0.000051133 0.000059049 0.000007066 0.000007796 0.000005461 -0.000076945 0.000007640 0.000061222 -0.000006161 -0.000035610 0.000033147 -0.000030389 -0.000014233 -0.000004549 0.000020862 0.000016420 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0.000000199 0.000005820 -0.000000292 -0.000004456 -0.000004780 0.000003468 0.000004174 -0.000009061 -0.000004991 -0.000010068 -0.000001105 -0.000011043 0.000002989 0.000003139 0.000005138 -0.000000352 -0.000006664 -0.000003763 0.000000504 0.000000294 0.000000788 -0.000000033 0.000003378 -0.000001234 0.000000397 -0.000000697 0.000000685 0.000000205 -0.000003391 -0.000000980 -0.000000575 0.000006590 -0.000004143 -0.000000416 -0.000007773 0.000002459 0.000000770 0.000000478 -0.000007715 0.000002288 -0.000004544 0.000006299 0.000003914 -0.000000904 -0.000007345 -0.000002044 0.000004881 0.000006233 -0.000003942 0.000007361 0.000002536 -0.000000407 0.000006353 0.000007052 -0.000003891 -0.000006864 0.000004463 0.000003152 0.000000557 0.000000633 0.000000217 348.2689999999997 AuxInfo=1/0/N:24,25,22,23,28,26,27,15,16,17,18,11,12,19,7,8,5,6,13,14,9,10,20,21,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4;s5s9;s6s10;;;s7;s8;s9s15;s10s16;s13s14;s1s3s13;s2s4s14;s5;s6;s7;s8;s13;s14;s26s27;s11;s12;s15;s16;s17;s18;s3;s4;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000295317 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2689999999997 0 1 AuxInfo=1/0/N:24,25,22,23,28,26,27,15,16,17,18,11,12,19,7,8,5,6,13,14,9,10,20,21,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4;s5s9;s6s10;;;s7;s8;s9s15;s10s16;s13s14;s1s3s13;s2s4s14;s5;s6;s7;s8;s13;s14;s26s27;s11;s12;s15;s16;s17;s18;s3;s4;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24465.inp" -scrdir="/scratch/" chk=000295317-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 000295317 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000063 0.068067 0.024020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.853708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2269.4400670230 328 768 328 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C24H24N2O2 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 0 348.2689999999997 AuxInfo=1/0/N:24,25,22,23,28,26,27,15,16,17,18,11,12,19,7,8,5,6,13,14,9,10,20,21,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:52O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4;s5s9;s6s10;;;s7;s8;s9s15;s10s16;s13s14;s1s3s13;s2s4s14;s5;s6;s7;s8;s13;s14;s26s27;s11;s12;s15;s16;s17;s18;s3;s4;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1993241 0.0746926 0.0573765 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= 23436 NPrTT= 119976 LenC2= 17343 LenP2D= 51620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.70D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1186.82572212172 -1186.97983551571 -0.154113393986 -1187.07161289058 -0.091777374869 -1186.41653237474 0.655080515838 -1187.36388041180 -0.947348037063 -1187.39512917109 -0.031248759286 -1187.40307937118 -0.007950200090 -1187.40347801295 -0.000398641771 -1187.40352210957 -0.000044096624 -1187.40328319295 0.000238916629 -1187.40330564854 -0.000022455593 -1187.40330352746 0.000002121082 -1187.40330622449 -0.000002697034 -1187.40330629416 -0.000000069666 -1187.40330629791 -0.000000003752 -1187.40330629886 -0.000000000950 -1187.40330629895 -0.000000000094 -1187.40330629891 0.000000000043 -1187.40330630 18 1.181374882884e+03 -7.300986256971e+03 2.662768000765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 8.68D+02 1.52D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.31D+02 3.23D+00. 156 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 7.58D-01 7.74D-02. 156 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 6.14D-04 1.68D-03. 105 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 9.37D-08 2.23D-05. 16 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.02D-11 2.50D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 4.43D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 748 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.099 0.004 369.114 -38.209 0.007 182.824 631.450 0.023 685.156 -122.269 0.023 354.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7522.900S 2018-04-23T01:25:13.000+02:00 -18.74379 -18.74379 -14.05069 -14.05069 -10.01461 -10.01459 -9.95519 -9.95519 -9.93895 -9.93891 -9.93797 -9.92533 -9.92519 -9.92484 -9.91882 -9.91882 -9.91255 -9.91255 -9.90945 -9.90944 -9.90268 -9.90268 -9.89833 -9.89833 -9.89791 -9.89791 -9.89427 -9.89427 -0.95718 -0.95696 -0.87030 -0.86990 -0.80306 -0.78114 -0.77976 -0.72315 -0.71572 -0.69982 -0.69852 -0.69353 -0.69249 -0.64173 -0.64078 -0.62085 -0.61947 -0.58938 -0.58899 -0.56687 -0.55897 -0.55331 -0.53916 -0.51130 -0.50860 -0.50779 -0.47915 -0.46929 -0.44600 -0.44569 -0.42661 -0.42180 -0.41926 -0.41905 -0.41272 -0.40406 -0.39203 -0.39174 -0.38704 -0.38491 -0.38193 -0.37904 -0.36804 -0.36640 -0.36155 -0.35786 -0.35718 -0.35717 -0.34661 -0.34657 -0.34572 -0.34110 -0.34095 -0.32979 -0.32927 -0.31937 -0.31279 -0.31154 -0.31104 -0.29905 -0.29899 -0.26617 -0.26437 -0.25079 -0.24618 -0.22178 -0.22169 -0.21318 -0.20960 -0.19366 -0.19361 -0.08879 -0.08187 -0.03927 -0.03628 -0.03619 -0.02989 -0.00184 0.01342 0.03930 0.04829 0.07963 0.08104 0.08530 0.08719 0.09347 0.09877 0.10290 0.10409 0.11323 0.11337 0.12674 0.12774 0.13087 0.13777 0.14116 0.14208 0.14216 0.14488 0.14904 0.14925 0.15005 0.15831 0.16324 0.16349 0.16491 0.16691 0.17552 0.17721 0.18498 0.19378 0.19509 0.19516 0.20939 0.21219 0.21257 0.21419 0.21945 0.23545 0.23648 0.23712 0.24402 0.24789 0.25152 0.25315 0.25889 0.26484 0.26641 0.27250 0.27950 0.27955 0.28221 0.28670 0.29426 0.29717 0.30482 0.30704 0.31259 0.31563 0.31733 0.33193 0.33512 0.33755 0.34609 0.34694 0.35240 0.35590 0.35804 0.36009 0.36196 0.36331 0.36632 0.36982 0.37165 0.37537 0.38191 0.38337 0.38614 0.39090 0.39170 0.39504 0.39569 0.39838 0.40090 0.40338 0.40705 0.40935 0.41810 0.41822 0.42769 0.43004 0.43581 0.44363 0.45340 0.46032 0.46535 0.47271 0.47886 0.47923 0.48785 0.49039 0.50085 0.50613 0.51482 0.51897 0.52350 0.52587 0.52875 0.53947 0.56436 0.56462 0.57916 0.59046 0.59437 0.60996 0.61229 0.63024 0.63086 0.64216 0.64293 0.64888 0.65648 0.67637 0.69100 0.69900 0.70723 0.71328 0.72373 0.73748 0.75405 0.75523 0.78285 0.80424 0.81566 0.82617 0.82996 0.86208 0.86256 0.86730 0.87951 0.88154 0.89831 0.91507 0.92661 0.93103 0.94444 0.94937 0.95027 0.96277 0.97975 0.98929 0.99047 1.00116 1.00161 1.00929 1.01035 1.03395 1.04047 1.04799 1.05928 1.06204 1.06646 1.08755 1.09308 1.11501 1.11667 1.13210 1.14591 1.14594 1.15980 1.16004 1.16443 1.16887 1.19312 1.19376 1.21214 1.22147 1.25722 1.29038 1.29707 1.31787 1.32375 1.32554 1.36122 1.36157 1.41156 1.42469 1.45226 1.46938 1.46979 1.71036 1.71600 22.26917 22.30851 22.32679 22.49828 22.50973 22.54367 22.54417 22.58667 22.58685 22.59121 22.59923 22.62382 22.62390 22.64083 22.64084 22.66765 22.67813 22.67906 22.69153 22.71208 22.71372 22.76765 22.79751 22.79756 31.49861 31.49977 41.55657 41.55713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.255460 -0.255467 -0.479810 -0.479792 0.383559 0.383546 0.330501 0.330507 0.527859 0.527873 -0.680838 -0.680785 0.280311 0.280124 -0.414244 -0.414228 -0.374032 -0.374019 -0.527337 0.083127 0.083167 -0.814097 -0.814093 -0.813071 -0.813067 -0.360732 -0.360846 -0.215713 0.222990 0.222988 0.231660 0.231659 0.307650 0.307624 0.317766 0.317802 0.230445 0.228111 0.227284 0.228824 0.227283 0.228825 0.228111 0.223962 0.232516 0.225483 0.232516 0.225484 0.223964 0.277537 0.277559 0.239011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.255460 -0.255467 -0.162044 -0.161990 0.383559 0.383546 0.330501 0.330507 0.527859 0.527873 -0.457848 -0.457797 0.280311 0.280124 -0.182584 -0.182569 -0.066381 -0.066395 -0.296892 0.083127 0.083167 -0.129878 -0.129874 -0.131109 -0.131103 -0.083195 -0.083288 0.023298 0.00000 -5.31326131e-05 -1.84228553e+00 -2.60688328e-04 3.91098671e+02 4.08956252e-03 3.69114359e+02 -3.82086908e+01 6.85988135e-03 1.82823838e+02 -7.2296 -5.3521 -3.9575 -0.0007 -0.0006 0.0008 10.2877 15.5143 20.4141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4377 15.2168 20.3757 42.2764 42.5364 60.9021 73.1711 74.9573 110.8797 110.9545 122.0926 128.2030 152.1533 155.4174 158.1917 163.9759 187.3487 208.1683 229.1792 231.6147 235.9025 262.5721 288.4834 292.1258 299.2688 313.4136 343.6347 352.5707 359.2257 411.3192 429.7783 435.6921 446.5697 447.8615 484.5558 492.1223 511.3161 523.4948 573.8974 575.7558 579.6432 587.0381 643.3857 646.3273 661.8572 671.5904 700.8915 717.3544 722.1418 722.7237 732.4487 736.5842 742.4429 752.5290 785.8542 836.5182 849.6766 849.8025 860.0407 873.3626 874.4813 893.3874 909.4997 925.0716 942.7493 956.7217 978.8455 978.8852 987.7721 994.4682 994.7734 999.6631 1003.7422 1008.3142 1030.2297 1030.3253 1052.8255 1052.8658 1078.0924 1093.6522 1112.7673 1129.1550 1134.7028 1179.2037 1180.7191 1184.6986 1220.2009 1228.5223 1232.9596 1266.5891 1268.7131 1274.8010 1302.2182 1306.2525 1312.1919 1364.2914 1368.6075 1385.9465 1393.2821 1393.3179 1396.6600 1397.6945 1408.1719 1408.2567 1412.2511 1461.0530 1461.1613 1462.6800 1466.1194 1472.4759 1474.4207 1474.4729 1478.5199 1478.5520 1502.8368 1504.1835 1511.9124 1513.7361 1578.4998 1585.9376 1594.8637 1595.9675 1608.9682 1610.5005 1628.1052 1628.5894 2966.6446 2966.7156 2971.4366 2971.4706 3037.6431 3037.6546 3045.1554 3045.1878 3081.5256 3081.5348 3084.1729 3084.1798 3097.6510 3097.7109 3106.3455 3127.8229 3127.8503 3143.5879 3161.6619 3173.1028 3198.7617 3198.7786 3524.2333 3524.5414 4.0802 3.5111 4.3244 4.5824 5.8767 4.8051 5.1977 8.0021 1.1255 1.1126 3.7457 2.9843 1.5971 1.1517 1.8478 3.8250 3.8540 3.5889 3.4158 4.0129 4.5007 4.2377 3.1847 2.6272 4.5399 5.9052 4.1611 4.0242 6.2710 3.4987 3.4809 3.5794 2.8497 2.8236 4.6677 4.5306 4.5520 5.1711 5.4505 3.7851 2.8177 4.0310 1.3713 4.1660 1.4038 4.7308 4.6532 2.1858 2.6855 2.5936 6.2328 6.2855 4.2969 4.6603 5.8514 1.5625 1.3092 1.2930 6.6290 1.5333 1.5281 3.6175 1.9158 3.3920 2.8793 1.4075 1.3291 1.3291 6.0700 1.6485 1.6220 1.5374 1.5716 1.3741 1.4437 1.4437 1.6404 1.6404 2.2112 2.0758 1.9747 1.9021 1.9792 1.1212 1.5983 1.7948 2.2064 1.7945 1.8968 1.9815 2.1391 4.3820 1.4963 1.8744 1.5518 4.8928 5.3250 9.4720 1.2479 1.2417 2.3594 2.3367 1.5475 1.4665 2.8868 1.0480 1.0470 1.3064 1.1343 1.8975 1.0512 1.0461 1.1923 1.1944 2.5997 2.6259 2.1683 2.2573 7.0320 8.3905 4.5107 4.6199 5.6990 5.0815 6.3394 6.2924 1.0378 1.0378 1.0378 1.0378 1.0969 1.0969 1.0969 1.0969 1.0984 1.0984 1.0978 1.0978 1.0908 1.0908 1.0901 1.0908 1.0908 1.0872 1.0923 1.0992 1.0945 1.0945 1.0760 1.0760 0.0002 0.0005 0.0011 0.0048 0.0063 0.0105 0.0164 0.0265 0.0082 0.0081 0.0329 0.0289 0.0218 0.0164 0.0272 0.0606 0.0797 0.0916 0.1057 0.1268 0.1476 0.1721 0.1562 0.1321 0.2396 0.3418 0.2895 0.2947 0.4768 0.3488 0.3788 0.4003 0.3348 0.3337 0.6457 0.6465 0.7012 0.8349 1.0577 0.7393 0.5578 0.8185 0.3344 1.0253 0.3623 1.2572 1.3468 0.6627 0.8251 0.7982 1.9701 2.0093 1.3955 1.5549 2.1291 0.6442 0.5569 0.5502 2.8889 0.6891 0.6885 1.7011 0.9337 1.7102 1.5078 0.7591 0.7503 0.7504 3.4894 0.9606 0.9457 0.9052 0.9329 0.8231 0.9028 0.9029 1.0713 1.0714 1.5142 1.4628 1.4406 1.4289 1.5015 0.9186 1.3128 1.4841 1.9355 1.5958 1.6989 1.8729 2.0287 4.1957 1.4950 1.8843 1.5743 5.3657 5.8766 10.7197 1.4273 1.4202 2.7117 2.6895 1.8079 1.7136 3.3923 1.3180 1.3171 1.6467 1.4365 2.4239 1.3465 1.3399 1.5356 1.5384 3.4594 3.5005 2.9203 3.0475 10.3233 12.4340 6.7599 6.9331 8.6925 7.7654 9.9007 9.8331 5.3815 5.3817 5.3988 5.3988 5.9635 5.9635 5.9927 5.9928 6.1452 6.1452 6.1528 6.1528 6.1666 6.1668 6.1976 6.2873 6.2874 6.3303 6.4331 6.5208 6.5982 6.5982 7.8741 7.8751 0.2629 0.8809 0.0816 1.0492 0.4860 0.8180 0.2889 10.1498 0.1298 0.0621 5.0412 4.6549 0.0001 1.5789 1.1179 2.3541 0.0914 2.0378 2.1198 4.2822 0.0079 2.3626 4.2143 0.4310 3.9185 9.3790 1.4306 1.2147 0.1650 3.7199 3.5795 1.0183 2.7396 8.9778 0.2827 5.0910 5.1299 0.1723 19.3701 11.6309 24.2703 0.9431 51.4747 16.7678 13.1703 52.0382 2.7195 57.6406 1.9953 0.2171 0.1106 0.3057 1.9156 0.1074 3.5991 23.8663 15.8199 46.5381 10.1639 49.5759 13.3257 0.2145 22.7916 2.3823 5.5106 2.3427 7.0760 7.7310 3.0244 4.7702 12.8478 10.2592 2.0793 2.0256 22.5152 6.6190 0.0695 0.0504 46.3822 9.8742 0.8956 14.2648 4.5871 9.8417 4.2944 0.0881 68.6352 8.1427 135.7814 15.6825 7.3063 21.7491 6.8901 20.5799 19.6516 112.2424 126.5576 0.7837 12.6701 0.3819 25.5371 76.7281 2.7730 1.6577 0.9469 0.3920 0.4330 38.9405 74.4470 16.6227 49.1158 12.0855 0.2083 0.2203 276.7219 110.1145 212.7030 363.7506 76.0504 126.6431 4.4086 13.8098 68.5733 60.3758 17.7360 27.1109 53.0241 64.7618 18.6270 39.0845 47.0680 20.8593 14.4240 4.3944 66.7737 2.3116 4.1266 4.2998 48.5567 0.4727 10.8506 42.8447 0.7781 9.1512 0.0908 12.3110 3.8068 5.0031 4.9602 13.1469 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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