Gaussian 09 GINC-KIMIK2078 CBGUSER 000295496 EM64L-G09RevD.01 22-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 378.2966999999997 0 1 AuxInfo=1/0/N:28,26,17,18,27,11,16,22,23,19,20,9,25,24,13,14,15,12,21,10,8,7,6,5,2,3,4,1/E:(8,9)(10,11)(25,26)/CRV:8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,24.1,25.1,26.1/rA:53SO1O1OO1NNN1CC3CC3C3C3C3CCCC3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s6s7;s9;s10;s12;s7s13;s1;s11;s13;s14;s15;s15;s4s5s16;s19;s20;s22s23;s8s12;s24;s4;s27;s9;s9;s11;s11;s7;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16565.inp" -scrdir="/scratch/" chk=000295496.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295496 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 4 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 22 22 23 23 24 26 26 26 27 27 27 28 28 28 2 3 6 15 21 27 21 9 10 10 14 33 25 11 29 30 12 16 31 32 13 25 14 17 18 19 20 21 34 35 36 37 38 39 40 41 22 42 23 43 24 44 24 45 26 46 47 48 28 49 50 51 52 53 1.4554 1.4478 1.7254 1.7145 1.3777 1.4621 1.2088 1.4908 1.407 1.4015 1.4159 1.0214 1.1594 1.5386 1.1191 1.1143 1.4109 1.53 1.1117 1.1092 1.4427 1.4068 1.3945 1.4767 1.4766 1.401 1.4014 1.5028 1.1102 1.1231 1.1008 1.1019 1.0981 1.1007 1.1018 1.0998 1.3935 1.0968 1.3932 1.0953 1.4064 1.089 1.4072 1.0892 1.4902 1.1024 1.0988 1.1002 1.5147 1.105 1.1046 1.0959 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 21 1 1 9 10 10 14 6 6 6 11 11 29 6 6 7 9 9 9 16 16 31 10 10 13 12 12 14 7 7 13 1 1 19 11 11 11 21 21 34 13 13 13 36 36 37 14 14 14 39 39 40 15 15 22 15 15 23 4 4 5 19 19 24 20 20 24 22 22 23 24 24 24 46 46 47 4 4 4 28 28 49 27 27 27 51 51 52 1 1 1 1 1 1 4 6 6 6 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 6 15 6 15 15 27 9 10 10 14 33 33 11 29 30 29 30 30 7 12 12 16 31 32 31 32 32 13 25 25 14 17 17 13 18 18 19 20 20 21 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 23 43 43 5 16 16 24 44 44 24 45 45 23 26 26 46 47 48 47 48 48 28 49 50 49 50 50 51 52 53 52 53 53 120.4976 104.1412 109.7701 107.0316 109.6873 104.3461 118.2784 121.7452 120.1414 118.0071 108.6904 125.2155 125.7772 112.0446 108.7939 109.4321 110.7511 109.9005 105.7125 121.6343 130.4575 107.9057 112.4265 109.1662 110.9935 110.0472 109.7634 104.1199 107.5569 126.235 126.1995 107.5653 125.0671 127.3646 108.252 120.897 130.8484 119.8744 120.5298 119.5957 111.5323 110.7673 110.5202 110.3428 107.6422 105.8374 111.746 110.8428 112.3675 106.8241 107.3466 107.4342 111.2529 111.3645 112.4162 106.974 107.0748 107.476 120.4044 119.9654 119.6293 120.3137 120.2601 119.4261 121.9764 108.3594 129.6522 120.086 119.8699 120.0441 120.1633 119.8906 119.9456 119.4348 120.6164 119.9469 110.8078 113.1045 112.0543 106.8227 106.7946 106.8922 109.8679 100.912 108.507 113.2977 112.6068 110.9351 111.5377 111.5736 111.041 107.8846 107.4855 107.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A95 A96 8 8 25 25 12 12 4 4 -1 -2 179.7972 estimate D2E/DX2|estimate D2E/DX2 180.4406 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 2 2 3 3 15 15 2 2 3 3 6 6 27 27 21 21 21 1 1 1 10 10 10 1 1 9 9 14 14 33 33 10 10 33 33 6 6 6 29 29 29 30 30 30 6 6 7 7 9 9 9 31 31 31 32 32 32 10 10 25 25 12 12 17 17 12 12 12 14 14 14 7 7 7 13 13 13 1 1 20 20 1 1 19 19 11 11 34 34 35 35 15 15 42 42 15 15 43 43 19 19 44 44 20 20 45 45 22 22 22 23 23 23 4 4 4 49 49 49 50 50 50 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 6 6 6 6 6 6 15 15 15 15 15 15 21 21 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 9 10 9 10 9 10 19 20 19 20 19 20 5 16 28 49 50 11 29 30 11 29 30 7 12 7 12 6 12 6 12 13 18 13 18 16 31 32 16 31 32 16 31 32 13 25 13 25 21 34 35 21 34 35 21 34 35 14 17 14 17 7 18 7 18 36 37 38 36 37 38 39 40 41 39 40 41 22 42 22 42 23 43 23 43 4 5 4 5 4 5 24 44 24 44 24 45 24 45 23 26 23 26 22 26 22 26 46 47 48 46 47 48 51 52 53 51 52 53 51 52 53 137.3471 -38.8292 8.6981 -167.4782 -107.5351 76.2886 -141.9292 38.0093 -7.3917 172.5468 106.9769 -73.0846 -0.4271 -179.2813 -77.517 162.6186 45.9861 73.2014 -49.5902 -164.6395 -110.5438 126.6646 11.6153 44.1672 -136.4753 -132.15 47.2075 -179.1827 1.331 -5.3495 175.1642 -1.7987 178.7306 -175.5885 4.9408 -104.4183 133.1665 18.9612 17.2575 -105.1577 140.637 133.6903 11.2751 -102.9302 -179.8026 1.2075 -0.3774 -179.3673 -71.4529 165.2276 48.254 50.4633 -72.8562 170.1703 164.483 41.1634 -75.8101 -0.7245 178.6858 178.2659 -2.3238 1.5372 -179.0632 -177.8555 1.5441 31.7257 -87.3058 152.4729 -148.9817 91.9869 -28.2344 -165.7555 75.0025 -45.6737 14.909 -104.333 134.9909 -179.6283 0.7227 0.4326 -179.2164 179.6009 -0.5124 -0.4604 179.4262 -141.6375 39.6249 -18.0769 163.1855 96.9687 -81.769 -0.0624 179.9032 179.5877 -0.4467 0.1184 -179.6195 -179.7691 0.4929 -0.28 179.224 179.7544 -0.7416 0.2521 -179.2552 179.9899 0.4826 -106.0362 13.8798 134.7898 73.4652 -166.6188 -45.7087 -171.6349 -50.8995 68.5026 -59.6255 61.11 -179.488 67.296 -171.9685 -52.5665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 318 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= 24753 NPrTT= 124913 LenC2= 20366 LenP2D= 60783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.53D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 68 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00094 0.00130 0.00161 0.00218 0.00307 0.00375 0.00418 0.00533 0.00600 0.00839 0.00886 0.01151 0.01474 0.01553 0.01584 0.01637 0.01808 0.02006 0.02011 0.02074 0.02080 0.02110 0.02116 0.02122 0.02136 0.02179 0.02428 0.02469 0.03487 0.03639 0.03759 0.03881 0.04253 0.04425 0.04733 0.05127 0.05258 0.05373 0.05542 0.05649 0.05740 0.05858 0.06598 0.07185 0.07236 0.07262 0.07298 0.07423 0.07498 0.07861 0.08082 0.08332 0.08718 0.09030 0.09469 0.10280 0.11823 0.12059 0.12389 0.13123 0.13295 0.13733 0.15624 0.15727 0.15812 0.15928 0.15951 0.15993 0.15995 0.16000 0.16002 0.16004 0.16007 0.16011 0.16020 0.16034 0.16072 0.16199 0.17421 0.19613 0.21623 0.21792 0.21900 0.22244 0.22829 0.22991 0.23270 0.23728 0.24378 0.24799 0.24922 0.24960 0.25186 0.25376 0.25529 0.26077 0.26779 0.28234 0.29181 0.30465 0.30805 0.31292 0.31420 0.31698 0.32215 0.32298 0.32547 0.32610 0.32812 0.33147 0.33230 0.33402 0.33425 0.33478 0.33497 0.33557 0.33582 0.33610 0.33653 0.33713 0.33810 0.33895 0.33955 0.34049 0.34165 0.34200 0.34545 0.34905 0.34924 0.35029 0.36121 0.36343 0.38014 0.38278 0.41212 0.41512 0.41807 0.43262 0.44205 0.44710 0.44960 0.45637 0.46104 0.46771 0.47604 0.50052 0.60194 0.90265 0.97744 1.26103 1.72980 13.10346 RFO step: Lambda=-4.16255248D-08. 1 2 3 0.00165787 0.00000114 0.00000000 0.00000057 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 3.48437 3.13088 5.93193 3.56849 2.63753 2.83112 2.36901 2.76907 2.45450 2.74475 2.51368 3.12776 2.26539 2.91931 2.09887 2.09216 2.85018 2.91142 2.08740 2.08698 2.62503 2.68584 2.82549 2.83119 2.82857 2.65252 2.66013 2.87938 2.09343 2.08927 2.08226 2.09171 2.09208 2.09100 2.09132 2.07931 2.66967 2.07215 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1.92857 2.20041 2.11385 2.08474 2.08459 2.11416 2.08352 2.08548 2.06860 2.11025 2.10429 1.93736 1.94659 1.94604 1.87462 1.86967 1.88610 1.93221 1.80627 1.89240 1.95756 1.94493 1.92484 1.91422 1.93618 1.93325 1.88880 1.88724 1.90293 3.18192 3.13878 2.85311 0.25737 0.82113 -1.77461 1.78218 -0.81356 -2.15552 1.00990 -0.18590 2.97952 -1.10044 2.06498 -0.02410 3.10629 -1.49634 2.68623 0.64224 1.20863 -0.81698 -2.89206 -2.55223 1.70535 -0.36973 -0.53212 2.59110 -3.05756 0.06566 3.12705 -0.00099 0.44727 -2.68078 0.01281 -3.10706 2.55436 -0.56551 -3.09905 1.06316 -0.98390 -1.11346 3.04875 1.00169 0.96877 -1.15220 3.08392 -3.13625 0.00721 -0.01171 3.13175 -1.23100 2.96631 0.91918 0.88724 -1.19862 3.03743 2.95156 0.86569 -1.18144 0.01841 -3.13019 -3.12499 0.00960 -0.02051 3.09886 3.12776 -0.03605 -0.01391 -2.12380 2.09474 3.11947 1.00958 -1.05506 -2.14637 2.06860 -0.03258 1.01983 -1.04838 3.13362 -3.11161 0.05552 0.00572 -3.11034 3.11099 -0.06503 -0.00565 3.10152 2.86960 -0.28356 -1.30075 1.82927 0.68989 -2.46327 0.00340 -3.13487 3.11851 -0.01976 -0.00353 3.13070 -3.11063 0.02360 -0.01213 3.11881 3.12614 -0.02611 0.01220 -3.11878 -3.12202 0.03018 -1.74759 0.34217 2.45248 1.38314 -2.81029 -0.69999 -3.06072 -0.97515 1.14067 -1.05288 1.03269 -3.13468 1.11480 -3.08281 -0.96700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.007042 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.528905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 4 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 22 22 23 23 24 26 26 26 27 27 27 28 28 28 2 3 6 15 21 27 21 9 10 10 14 33 25 11 29 30 12 16 31 32 13 25 14 17 18 19 20 21 34 35 36 37 38 39 40 41 22 42 23 43 24 44 24 45 26 46 47 48 28 49 50 51 52 53 1.8438 1.6568 3.139 1.8884 1.3957 1.4982 1.2536 1.4653 1.2989 1.4525 1.3302 1.6551 1.1988 1.5448 1.1107 1.1071 1.5083 1.5407 1.1046 1.1044 1.3891 1.4213 1.4952 1.4982 1.4968 1.4037 1.4077 1.5237 1.1078 1.1056 1.1019 1.1069 1.1071 1.1065 1.1067 1.1003 1.4127 1.0965 1.4121 1.0946 1.4191 1.0966 1.4212 1.0968 1.5188 1.1074 1.1036 1.1048 1.5311 1.1016 1.1041 1.1059 1.1037 1.1029 -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|-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 2 2 2 3 3 6 21 1 1 9 10 10 14 6 6 6 11 11 29 6 6 7 9 9 9 16 16 31 10 10 13 12 12 14 7 7 13 1 1 19 11 11 11 21 21 34 13 13 13 36 36 37 14 14 14 39 39 40 15 15 22 15 15 23 4 4 5 19 19 24 20 20 24 22 22 23 24 24 24 46 46 47 4 4 4 28 28 49 27 27 27 51 51 52 1 1 1 1 1 1 4 6 6 6 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 6 15 6 15 15 27 9 10 10 14 33 33 11 29 30 29 30 30 7 12 12 16 31 32 31 32 32 13 25 25 14 17 17 13 18 18 19 20 20 21 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 23 43 43 5 16 16 24 44 44 24 45 45 23 26 26 46 47 48 47 48 48 28 49 50 49 50 50 51 52 53 52 53 53 111.787 82.1023 92.1861 70.8447 102.1735 168.2541 116.5541 113.4949 112.8804 124.5305 107.6581 111.7302 132.8473 109.5821 104.7623 114.1783 108.3449 110.8787 108.7761 117.5565 135.212 107.2252 112.0188 109.2458 108.3152 109.515 109.7522 107.8977 106.8923 127.8268 125.2808 106.3114 128.6142 125.0732 111.9001 123.0753 125.0117 117.4795 120.3857 122.1202 112.8953 109.8388 111.9081 107.1441 108.8319 105.8778 111.6996 110.9492 110.9645 108.2604 108.1869 106.5856 111.0771 110.8008 110.4505 106.7668 109.0334 108.6032 118.6167 118.9229 122.4436 118.4897 120.6521 120.8284 123.4244 110.4993 126.0728 121.1144 119.4468 119.4386 121.1321 119.378 119.4887 118.5225 120.9105 120.5642 111.003 111.5317 111.4984 107.4095 107.124 108.065 110.7043 103.4944 108.4274 112.16 111.4356 110.285 109.6788 110.9348 110.7662 108.2217 108.1297 109.029 -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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A95 8 25 12 4 -1 182.3118 -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 2 2 3 3 15 15 2 2 3 3 6 6 27 27 21 21 21 1 1 1 10 10 10 1 1 9 9 14 14 33 33 10 10 33 33 6 6 6 29 29 29 30 30 30 6 6 7 7 9 9 9 31 31 31 32 32 32 10 10 25 25 12 12 17 17 12 12 12 14 14 14 7 7 7 13 13 13 1 1 20 20 1 1 19 19 11 11 34 34 35 35 15 15 42 42 15 15 43 43 19 19 44 44 20 20 45 45 22 22 22 23 23 23 4 4 4 49 49 49 50 50 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 6 6 6 6 6 6 15 15 15 15 15 15 21 21 27 27 27 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 28 28 9 10 9 10 9 10 19 20 19 20 19 20 5 16 28 49 50 11 29 30 11 29 30 7 12 7 12 6 12 6 12 13 18 13 18 16 31 32 16 31 32 16 31 32 13 25 13 25 21 34 35 21 34 35 21 34 35 14 17 14 17 7 18 7 18 36 37 38 36 37 38 39 40 41 39 40 41 22 42 22 42 23 43 23 43 4 5 4 5 4 5 24 44 24 44 24 45 24 45 23 26 23 26 22 26 22 26 46 47 48 46 47 48 51 52 53 51 52 53 51 52 163.4858 14.8007 47.0714 -101.6137 102.0399 -46.6453 -123.4313 57.9306 -10.5883 170.7735 -62.8948 118.4671 -1.375 177.9816 -85.7575 153.8856 36.7719 69.3225 -46.7303 -165.623 -146.2159 97.7313 -21.1614 -30.5265 148.423 -175.1754 3.7741 179.1704 -0.0548 25.6435 -153.5817 0.7339 -178.0178 146.3449 -32.4068 -177.5493 60.9265 -56.3605 -63.7904 174.6854 57.3984 55.5119 -66.0123 176.7007 -179.6994 0.4074 -0.6745 179.4323 -70.5317 169.9605 52.6649 50.8377 -68.6701 174.0342 169.1121 49.6043 -67.6913 1.0581 -179.3369 -179.0453 0.5597 -1.1776 177.5453 179.1995 -2.0776 -0.8873 -121.7814 119.9238 178.6496 57.7554 -60.5394 -122.9707 118.5315 -1.8575 58.4435 -60.0544 179.5567 -178.285 3.1729 0.3279 -178.2142 178.2491 -3.717 -0.3243 177.7096 164.398 -16.2663 -74.5506 104.7851 39.5105 -141.1538 0.1939 -179.6166 178.6818 -1.1286 -0.2006 179.3778 -178.2309 1.3476 -0.6929 178.6975 179.1175 -1.4921 0.6964 -178.6962 -178.8816 1.7258 -100.2229 19.5136 140.4236 79.1551 -161.1084 -40.1984 -175.3745 -55.8776 65.348 -60.332 59.1649 -179.6096 63.8665 -176.6366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.2966999999997 AuxInfo=1/0/N:28,26,17,18,27,11,16,22,23,19,20,9,25,24,13,14,15,12,21,10,8,7,6,5,2,3,4,1/E:(8,9)(10,11)(25,26)/CRV:8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,24.1,25.1,26.1/rA:53SO1O1OO1NNN1CC3CC3C3C3C3CCCC3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s6s7;s9;s10;s12;s7s13;s1;s11;s13;s14;s15;s15;s4s5s16;s19;s20;s22s23;s8s12;s24;s4;s27;s9;s9;s11;s11;s7;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1926128 0.1125314 0.0899569 -14.04702 -14.03877 -13.99571 -10.01662 -9.98430 -9.95285 -9.94747 -9.94323 -9.94036 -9.93935 -9.93753 -9.93655 -9.93322 -9.92937 -9.92915 -9.92481 -9.90987 -9.90819 -9.90554 -9.89820 -9.89529 -9.89224 -9.88342 -7.94848 -5.96852 -5.96543 -5.96386 -1.10810 -1.01956 -0.98549 -0.93775 -0.91815 -0.86413 -0.83956 -0.82544 -0.76135 -0.74488 -0.73220 -0.71365 -0.71180 -0.69889 -0.68530 -0.65961 -0.64815 -0.63065 -0.60593 -0.59409 -0.58756 -0.58417 -0.55599 -0.53812 -0.53331 -0.50981 -0.48778 -0.48141 -0.47007 -0.45576 -0.45057 -0.44681 -0.44144 -0.43397 -0.42341 -0.42003 -0.41798 -0.41003 -0.40785 -0.40428 -0.39903 -0.39159 -0.38793 -0.38124 -0.37615 -0.37160 -0.36581 -0.36184 -0.35885 -0.35443 -0.35022 -0.34760 -0.34538 -0.34110 -0.33177 -0.32709 -0.32675 -0.31878 -0.31394 -0.30996 -0.30504 -0.29672 -0.29150 -0.28835 -0.28421 -0.28261 -0.28000 -0.27422 -0.25894 -0.25534 -0.24966 -0.23405 -0.22196 -0.21768 -0.17503 -0.08448 -0.06539 -0.04031 -0.02650 -0.00780 0.00101 0.00516 0.02222 0.04522 0.06044 0.07235 0.07473 0.07837 0.08131 0.08950 0.09457 0.09954 0.10110 0.10457 0.10605 0.11322 0.11404 0.11681 0.11746 0.12793 0.12885 0.13667 0.14079 0.14276 0.14550 0.15109 0.15436 0.15703 0.15844 0.15917 0.16343 0.16689 0.17053 0.17219 0.17707 0.17969 0.18260 0.19204 0.19855 0.19962 0.20672 0.21389 0.21542 0.22173 0.22919 0.23137 0.23510 0.23850 0.24032 0.24656 0.24992 0.25719 0.26494 0.26783 0.27174 0.27337 0.27785 0.28272 0.28633 0.29406 0.29587 0.30386 0.30674 0.31147 0.31496 0.31994 0.32323 0.32593 0.33879 0.34093 0.34494 0.34772 0.35528 0.35906 0.36525 0.36648 0.37079 0.37429 0.38130 0.38512 0.38897 0.39029 0.39588 0.39674 0.40282 0.40948 0.41265 0.42178 0.43173 0.43998 0.44801 0.45015 0.45519 0.46221 0.46642 0.47573 0.48374 0.48703 0.49411 0.49980 0.50494 0.50960 0.53043 0.54141 0.54238 0.55539 0.55654 0.56652 0.57497 0.58338 0.58921 0.59639 0.60416 0.60759 0.62243 0.62681 0.64176 0.64997 0.66195 0.67288 0.69028 0.70871 0.71236 0.71874 0.72709 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-0.04959 -0.07429 -0.09053 -0.00370 0.14455 -0.04810 0.17011 -0.17885 -0.11079 -0.11633 0.01835 0.01600 -0.01049 -0.02930 0.07558 -0.19710 0.02493 0.04827 0.04231 -0.11688 -0.19770 0.26940 -0.10310 -0.67377 0.44165 -0.05910 -0.08006 0.02314 0.20575 0.33728 -0.10470 0.12282 0.33141 -0.12300 -0.34697 0.16181 -0.04875 -0.41131 -0.03931 -0.26568 -0.02070 0.00527 -0.10110 0.13630 0.06354 0.02081 -0.04082 0.00142 -0.01492 0.07131 -0.06988 0.00560 0.14446 -0.00462 0.04736 -0.01481 0.08575 0.07257 0.03889 0.36693 -0.18919 0.24649 -0.29788 0.08688 0.10103 -0.17741 -0.60308 0.35001 0.24684 -0.65009 0.31383 -0.14709 -0.14634 0.06428 -0.13899 0.30981 0.42979 -0.39988 -0.41784 -0.02249 -0.24792 -0.24605 0.04080 -0.05268 0.06404 0.09180 -0.10467 -0.01724 -0.04224 0.29009 0.05883 0.06175 -0.93573 1.10428 0.37926 0.35993 -0.59043 -0.02604 -0.55212 1.68984 -0.64437 0.51287 0.23620 -0.44019 -0.25568 -0.40464 0.41836 -0.09538 0.04658 -0.12547 -0.47482 -0.04553 0.00937 0.03477 0.10911 -0.03845 0.29073 -0.24950 0.18080 -0.00074 0.06536 0.26501 -0.21846 -0.10806 -0.00628 -0.00700 -0.00211 -0.01038 -0.00022 -0.00544 -0.01237 -0.09128 0.01144 -0.00078 -0.01485 -0.01493 -0.00197 -0.00631 -0.14965 -0.00066 0.00138 0.00512 -0.01726 -0.02761 -0.00701 0.01763 0.00213 0.00171 0.00143 0.00084 0.00237 -0.01782 0.01482 0.00610 0.02465 -0.00224 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 53 H 1S 2S 1 -4.1172 -1.8742 -1.2187 4.6850 -143.8609 -175.7344 -170.4456 1.2250 -10.6659 24.5227 19.4861 -12.3874 -7.0986 1.2250 -10.6659 24.5227 91.7725 80.0225 -213.5410 -10.1490 20.3512 -110.1130 -22.3856 38.3222 -92.1417 -46.6650 -8119.1312 -4595.3062 -3364.9989 63.1856 616.1506 93.6354 -469.0481 818.3703 -509.7302 -2213.9174 -1996.8964 -1341.5083 -119.6471 312.6696 36.8483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2966999999997 AuxInfo=1/0/N:28,17,18,27,11,16,9,25,13,14,12,21,10,8,6,7,5,4;26,22,23,19,20,24,15,2,3,1/E:;(2,3)(4,5)/CRV:8.2,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.2,17.1;2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:53S3OO1OO1N2N2N1CC3CC3C3C3C3CCCC3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s6;s6s7;s9;s10;s12;s7s13;s1;s11;s13;s14;s15;s15;s4s5s16;s19;s20;s22s23;s8s12;s24;s4;s27;s9;s9;s11;s11;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824679 0.0732622 0.0551026 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= 315 316 316 316 316 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 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 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 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 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 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= 24753 NPrTT= 124913 LenC2= 18219 LenP2D= 52985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.79D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 53 MxSgA2= 53. 1 Closed 1 0 1 -1637.57042731489 -1637.14605561060 0.424371704294 -1637.98998510367 -0.843929493070 -1638.15034977973 -0.160364676069 -1638.35659312070 -0.206243340963 -1638.41021880801 -0.053625687311 -1638.41720878941 -0.006989981403 -1638.41890952379 -0.001700734382 -1638.41912736002 -0.000217836227 -1638.41914136114 -0.000014001121 -1638.41898470744 0.000156653706 -1638.41899162708 -0.000006919640 -1638.41898922957 0.000002397511 -1638.41899251013 -0.000003280567 -1638.41899261103 -0.000000100900 -1638.41899261479 -0.000000003756 -1638.41899261508 -0.000000000286 -1638.41899261514 -0.000000000069 -1638.41899261507 0.000000000075 -1638.41899262 19 1.633612872164e+03 -9.651816153945e+03 3.472690171248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61983026e+00 -7.37349747e-01 -4.79485239e-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 16 8 8 8 8 7 7 7 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 -0.039849781 0.067227100 -0.074431891 -0.089517351 -0.012107156 0.150320033 0.159152199 -0.079542746 -0.013077967 -0.005402526 -0.013066954 -0.015387087 0.014414237 0.043391000 0.054101961 0.008237366 0.061834423 -0.001446536 -0.008540245 0.019625727 -0.011713904 0.027955797 0.025985892 -0.079194353 0.007879840 -0.005321213 0.005169940 0.000683827 -0.017374403 0.010585667 0.000351398 0.007478489 -0.008925566 -0.000906687 -0.005067028 0.006774877 0.002534959 -0.009047585 0.005030721 0.009800934 -0.009739953 -0.006233363 -0.037786684 -0.023245615 -0.048821195 -0.008786921 -0.013674364 -0.003616343 -0.005597375 0.012651233 -0.004428025 -0.007316890 0.004104978 0.009005563 0.019785876 -0.002563514 0.001658334 -0.006329043 0.011197610 0.014550659 -0.015466681 -0.038448066 -0.044285354 -0.001779864 -0.000384646 -0.001339355 -0.000438426 0.000537685 -0.000555531 -0.002052679 -0.003343546 -0.004343733 -0.024350285 -0.023240538 0.068768553 -0.008556269 -0.004155713 -0.011421548 0.005977449 -0.008259025 -0.000769624 0.001678418 0.010567206 0.000331481 -0.005719098 0.003286689 -0.006025959 -0.006946834 -0.008674807 0.002640421 0.000535660 -0.003389342 0.001088278 0.001173737 0.000288652 0.004436215 0.003649251 -0.003272333 -0.002201419 0.004524099 0.003244794 0.003643839 0.001933046 0.008849935 -0.003972350 0.000085996 0.000037733 -0.002544620 0.000191335 0.004460139 0.000408873 -0.003545985 0.000250361 0.002256724 -0.000678650 0.001186998 -0.000840188 0.000338327 0.001213380 0.004464265 -0.001378637 -0.004018579 0.001406142 -0.000603351 0.000375600 0.001513033 0.000372038 -0.000622251 0.001240591 0.001222168 -0.002422262 -0.002676492 -0.003844003 0.000883354 0.000169357 -0.001214168 0.002489805 -0.001945178 0.002943606 -0.001756198 -0.000853443 -0.003149613 -0.000141444 0.001659604 0.005954969 0.003399335 0.002725019 0.003227479 0.000948588 -0.000243515 0.006484886 -0.000382712 0.000012568 -0.001022678 -0.002289728 -0.004944914 -0.000308172 0.000035015 0.002276738 0.159152199 0.026242180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1638.54510559112 -1638.54512060321 -0.000015012091 -1638.54511658697 0.000004016244 -1638.54512075355 -0.000004166580 -1638.54512089222 -0.000000138673 -1638.54512091648 -0.000000024257 -1638.54512092024 -0.000000003762 -1638.54512092079 -0.000000000551 -1638.54512092080 -0.000000000006 -1638.54512092083 -0.000000000028 -1638.54512092 10 1.631424211387e+03 -9.045486236758e+03 3.172711399985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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 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22.611117 22.614815 22.615847 22.627585 22.638050 22.657651 22.664125 22.697256 22.731175 22.783876 31.485588 31.511466 31.560119 41.446600 41.514327 41.525445 41.553642 191.626544 121.097024 29.115755 29.117034 29.118637 29.120251 22.044638 22.047919 22.045133 15.957605 15.954204 15.954953 15.953591 15.954183 15.947227 15.959664 15.956530 15.955473 15.953669 15.955152 15.956840 15.955916 15.955082 15.955105 15.954639 15.955114 15.957447 15.956112 15.956924 18.402866 17.466408 17.468955 17.478565 2.485795 2.422771 2.194095 2.541224 1.960032 2.220149 2.758908 1.525734 1.742121 1.474920 1.508554 1.665573 1.520071 1.530688 1.616363 1.583570 1.978794 1.620713 1.658397 2.125456 1.645424 1.456534 1.489542 1.526030 1.467677 1.700866 1.389519 1.221697 1.366368 1.345779 1.045123 1.270023 1.561712 1.329495 1.495092 1.519086 1.435875 1.509944 1.362619 1.070687 1.275704 1.487280 1.196306 1.180763 1.018822 1.508129 1.316451 1.320089 1.350337 1.439755 1.324012 1.479423 1.417242 1.601312 1.597012 1.411096 1.962677 1.535970 1.409371 1.326186 1.401077 1.692024 1.427476 1.939146 1.409665 2.281418 1.951772 1.742422 1.936735 1.181647 2.335186 1.598934 2.009553 2.291556 2.383921 1.703872 2.508490 1.767909 2.233097 1.384638 1.886789 1.956788 1.928404 2.621942 2.696719 2.136939 1.143719 1.864324 1.416152 1.271573 1.229980 1.658297 1.068613 1.092221 1.271935 1.332431 1.044464 1.172658 1.403180 1.383284 1.134180 1.182351 1.141137 1.264130 1.812989 1.144701 1.172956 1.333482 1.404161 1.543948 1.172695 1.192552 1.236720 1.231022 1.384043 1.215326 1.402806 1.273757 1.290051 1.420044 1.383948 1.351027 1.168933 1.431671 1.722562 1.521390 1.835498 1.665854 1.307303 1.584287 1.461244 1.517523 1.288322 1.619782 1.138260 1.616797 1.308498 1.372311 1.248411 1.792672 1.659246 1.901540 1.488326 1.528821 1.234015 1.648547 1.358346 1.478746 1.846440 1.739198 1.524331 1.887613 1.766098 1.295429 1.873010 1.775337 1.640405 2.166731 2.327496 1.844263 2.005029 1.652108 2.152282 1.834243 1.874366 1.920821 2.292252 2.346308 1.988549 2.110535 1.846903 1.829267 1.850796 1.749089 2.182182 1.804692 2.152661 2.400775 2.077607 2.106012 1.967977 1.879046 1.688560 2.679717 2.731911 2.506692 2.524396 2.306981 2.609579 2.129858 2.126651 2.240147 2.139817 2.316887 2.687265 3.062230 2.365517 2.628183 2.377575 2.375100 1.947926 2.206382 2.457661 2.452219 2.512324 2.363723 2.350474 2.481214 2.373723 2.589830 2.311010 2.483842 2.470835 2.664198 2.875717 3.336539 2.959549 3.005095 2.875910 2.744206 2.781009 2.899144 3.016791 2.908752 2.815169 3.012093 2.882973 2.874729 2.890101 3.039186 2.951157 2.686025 2.839259 2.858276 2.834547 2.774392 3.039590 2.948272 2.989216 2.918536 2.929224 3.094878 2.819412 2.633824 2.597704 2.594072 2.600045 2.650625 2.705433 2.790996 2.823776 2.757862 2.734446 2.799711 2.797370 2.688857 2.851695 2.707946 2.726700 2.748304 2.555005 2.608779 2.884522 2.868763 2.965658 3.396378 3.694539 3.517894 3.651001 3.927270 4.353300 4.958964 5.021316 5.340787 13.825989 13.846608 13.845466 29.735223 57.408628 57.417713 57.405437 57.407452 57.418194 57.411393 57.409637 57.401182 57.408050 57.396202 57.387304 57.380484 57.401090 57.396496 57.403862 57.384488 57.374835 57.395578 57.391385 57.383378 80.057479 80.068173 80.068529 105.856338 105.849319 105.848899 105.840693 495.284789 1.631424211387D+03 PT61031.600S 2018-04-22T21:41:45.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|53 H 1S|2S 0.74089 1.22759 0.97499 1.00607 1.14632 0.40168 1.80072 1.79782 1.80070 0.20724 0.20901 0.20771 0.76332 0.72047 0.75976 0.27777 0.45031 0.37307 1.13249 0.85911 0.95070 1.02426 1.17068 1.22696 1.02510 0.42134 0.46091 0.29803 1.13251 0.85904 0.95575 1.02904 1.01216 1.16222 1.24478 0.28843 0.40977 0.46619 1.13236 0.85929 0.95039 0.87925 1.00397 1.23102 1.20450 0.16730 0.43783 0.39210 1.13243 0.85924 0.97168 0.83078 1.28216 1.05230 1.08527 0.40385 0.31269 0.28677 1.15915 0.83099 0.79364 0.81998 0.96823 0.88677 1.23601 0.21297 0.15987 0.49090 1.15919 0.83102 0.83026 0.76056 1.05272 1.04564 1.00825 0.26393 0.27923 0.22172 1.16030 0.82971 0.93830 0.75914 0.85694 0.85381 1.04534 0.21097 0.21366 0.17596 1.17436 0.81415 0.73242 0.66985 0.78896 0.92845 0.89511 0.09904 0.19131 0.09820 1.17429 0.81410 0.75504 0.25063 0.85516 0.87989 0.83307 0.07372 0.05102 0.01533 1.17427 0.81422 0.72375 0.62754 0.90960 0.89489 0.86684 0.16053 0.13919 0.07431 1.17413 0.81405 0.73910 0.37821 0.89895 0.91625 0.87575 0.03621 0.03359 0.04352 1.17428 0.81391 0.74628 0.40334 0.85576 0.88383 0.87998 0.06668 0.02758 0.00859 1.17431 0.81411 0.75109 0.31690 0.84178 0.81875 0.92360 0.02415 0.07741 0.02790 1.17418 0.81388 0.74732 0.50694 0.91785 0.89103 0.88244 -0.03084 0.17678 -0.02583 1.17419 0.81410 0.71988 0.68513 0.85300 0.90557 0.94425 0.07449 0.15239 0.22376 1.17413 0.81431 0.72239 0.71076 0.91883 0.90169 0.93798 0.20239 0.18801 0.23451 1.17413 0.81434 0.72218 0.70391 0.91462 0.93820 0.90782 0.20095 0.22431 0.19411 1.17436 0.81398 0.75520 0.54035 0.95610 0.79841 0.86801 0.16841 0.15840 0.00472 1.17436 0.81396 0.75588 0.53177 0.90139 0.81266 0.90893 -0.03244 0.19501 0.14646 1.17459 0.81388 0.80975 0.22003 0.90614 0.77156 0.79001 0.03447 0.11792 0.09792 1.17436 0.81402 0.75299 0.54566 0.91090 0.82524 0.89408 0.06771 0.23030 0.20279 1.17435 0.81401 0.75217 0.54998 0.93745 0.81573 0.87866 0.20589 0.17039 0.06462 1.17442 0.81400 0.76547 0.36531 0.91455 0.79138 0.87363 -0.17738 0.06337 -0.07333 1.17451 0.81346 0.78296 0.27186 0.82036 0.81768 0.94033 0.22682 0.23103 0.16630 1.17415 0.81431 0.72393 0.72859 0.92155 0.92950 0.90355 0.21097 0.23029 0.17891 1.17441 0.81421 0.75215 0.59039 0.68258 0.93108 0.97686 0.06101 0.11391 0.16963 1.17419 0.81439 0.72804 0.66906 0.92960 0.87809 0.92763 0.22112 0.13405 0.21063 0.50286 0.21625 0.50626 0.23814 0.50928 0.24999 0.51056 0.24934 0.47573 0.15681 0.50702 0.24936 0.49455 0.22903 0.51002 0.24589 0.50957 0.24693 0.51281 0.26850 0.50951 0.25070 0.50929 0.24364 0.51038 0.25659 0.50882 0.22301 0.51142 0.22055 0.51720 0.22988 0.51686 0.23325 0.50682 0.24696 0.51211 0.25551 0.50952 0.25531 0.51565 0.26619 0.51172 0.26321 0.51130 0.26878 0.51077 0.26082 0.50883 0.23296 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 S O O O O N N N 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 1.134562 -0.569583 -0.559894 -0.258013 -0.217181 -0.558493 -0.452511 -0.044129 -0.391862 0.297746 -0.385128 0.090242 0.139769 0.229998 -0.053745 -0.546753 -0.804998 -0.794571 -0.237942 -0.207992 0.263724 -0.418048 -0.363246 0.488584 -0.245292 -0.815741 -0.266222 -0.686789 0.280886 0.255607 0.240728 0.240104 0.367460 0.243616 0.276417 0.244087 0.243500 0.218689 0.239790 0.247071 0.233033 0.268170 0.268027 0.252924 0.249885 0.246213 0.232372 0.235176 0.218154 0.225067 0.219917 0.228410 0.258204 0.00000 -14.03516 -14.03113 -14.02910 -10.02550 -9.99885 -9.98556 -9.97096 -9.96832 -9.96617 -9.95259 -9.93207 -9.92821 -9.92480 -9.92270 -9.91927 -9.91496 -9.91185 -9.90614 -9.90564 -9.90505 -9.90091 -9.89355 -9.89204 -7.79119 -5.81226 -5.81029 -5.80365 -1.00235 -0.92591 -0.92558 -0.90039 -0.85925 -0.85062 -0.84501 -0.78194 -0.76680 -0.73696 -0.71775 -0.70851 -0.69642 -0.67744 -0.67659 -0.65699 -0.64350 -0.60849 -0.59497 -0.59148 -0.56476 -0.55056 -0.53977 -0.51601 -0.51134 -0.48854 -0.48476 -0.45722 -0.45151 -0.44883 -0.43461 -0.42576 -0.42226 -0.41321 -0.41254 -0.40834 -0.40115 -0.40055 -0.39541 -0.39364 -0.38837 -0.38320 -0.37549 -0.37478 -0.37395 -0.37084 -0.36880 -0.36310 -0.35004 -0.34539 -0.34462 -0.33415 -0.33404 -0.33222 -0.32310 -0.32082 -0.31581 -0.31306 -0.31060 -0.30860 -0.30602 -0.30235 -0.29853 -0.28883 -0.27004 -0.25297 -0.25200 -0.24638 -0.23002 -0.22656 -0.22501 -0.22063 -0.21304 -0.20892 -0.18276 -0.15192 -0.06891 -0.04913 -0.04310 -0.03859 -0.03476 -0.02091 -0.01289 0.00498 0.01806 0.05530 0.06144 0.07247 0.07517 0.08248 0.08889 0.09634 0.09750 0.10429 0.10719 0.11031 0.11403 0.11464 0.11858 0.12593 0.12997 0.13628 0.14019 0.14081 0.14713 0.15487 0.15549 0.15650 0.15823 0.16437 0.16700 0.16900 0.17297 0.17792 0.18084 0.18154 0.18603 0.18742 0.18885 0.19518 0.19854 0.19950 0.20621 0.20655 0.21496 0.21795 0.22159 0.22489 0.23004 0.24798 0.24828 0.25337 0.25547 0.25910 0.26349 0.26524 0.27059 0.28213 0.28354 0.28749 0.28983 0.29542 0.30242 0.30301 0.30658 0.30844 0.31588 0.31798 0.32814 0.33056 0.34203 0.34456 0.34958 0.35392 0.35661 0.35732 0.36355 0.36730 0.37805 0.38370 0.38657 0.38767 0.38896 0.39884 0.40049 0.40730 0.40898 0.41156 0.41910 0.42776 0.43141 0.43239 0.43879 0.44343 0.44633 0.45039 0.45607 0.46348 0.46667 0.47558 0.48410 0.49004 0.49854 0.51165 0.51285 0.52139 0.53380 0.53968 0.54243 0.55099 0.56057 0.56604 0.58079 0.61146 0.62316 0.62752 0.63404 0.64276 0.65835 0.66005 0.66672 0.66850 0.67430 0.69358 0.70982 0.72490 0.72980 0.74693 0.75875 0.76760 0.77581 0.78048 0.80093 0.81126 0.82147 0.82532 0.83949 0.85848 0.86819 0.86926 0.87543 0.89246 0.89356 0.90159 0.90712 0.91007 0.92091 0.93302 0.95161 0.96427 0.97124 0.98320 0.99933 1.00148 1.00847 1.01092 1.01956 1.03202 1.04693 1.05157 1.05747 1.06166 1.06795 1.07504 1.08424 1.08804 1.09337 1.09630 1.10040 1.10340 1.11786 1.12291 1.14188 1.15176 1.17074 1.17333 1.19516 1.22305 1.23905 1.26380 1.26995 1.28150 1.30251 1.32511 1.33195 1.38430 1.39757 1.43103 1.45238 1.49164 1.56420 1.65958 1.68606 1.73908 5.06815 5.12618 5.22110 7.38657 22.29855 22.30386 22.39448 22.49016 22.49476 22.53271 22.53886 22.56827 22.57424 22.59428 22.61112 22.61481 22.61585 22.62759 22.63805 22.65765 22.66413 22.69726 22.73118 22.78388 31.48559 31.51147 31.56012 41.44660 41.51433 41.52545 41.55364 191.62654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|53 H 1S|2S 0.74128 1.22697 0.98242 1.00239 1.16500 0.79188 1.79218 1.79562 1.79885 0.21065 0.21040 0.20989 0.62692 0.66990 0.70887 0.34541 0.44468 0.51384 1.13260 0.85921 0.95577 0.97387 1.04762 1.07580 1.22231 0.47536 0.35302 0.55429 1.13283 0.85901 0.97353 1.02012 1.02702 1.16616 1.06990 0.42312 0.48897 0.44982 1.13242 0.85926 0.95204 0.90024 0.99786 1.17905 1.23376 0.17069 0.38812 0.45250 1.13253 0.85916 0.97518 0.85852 1.27803 1.06582 1.03348 0.44120 0.22115 0.38526 1.15982 0.83014 0.89345 0.77135 1.02443 0.86777 0.99493 0.03196 0.16106 0.20646 1.15979 0.83026 0.87872 0.81316 0.96973 0.94223 1.00384 0.13543 0.29259 0.21134 1.16046 0.82959 0.95340 0.78442 1.03098 0.82327 0.84056 0.16344 0.22106 0.21096 1.17427 0.81416 0.73370 0.68036 0.78532 0.95636 0.91525 0.06728 0.21569 0.12285 1.17445 0.81390 0.77851 0.35301 0.84592 0.83761 0.85850 0.05754 0.14557 0.18926 1.17428 0.81424 0.72508 0.62756 0.85971 0.94361 0.86087 0.09991 0.17617 0.10015 1.17426 0.81398 0.74819 0.40542 0.88861 0.87126 0.87874 -0.04124 0.10324 0.01773 1.17447 0.81376 0.76116 0.47177 0.89268 0.80427 0.85185 -0.04388 0.09263 0.02240 1.17451 0.81394 0.77744 0.37139 0.93130 0.77604 0.81696 -0.06157 0.12792 0.09456 1.17445 0.81393 0.74717 0.61373 0.86675 0.85943 0.84456 0.04614 0.00012 0.19831 1.17423 0.81418 0.72420 0.66198 0.86722 0.89059 0.93102 0.08289 0.15843 0.21471 1.17415 0.81433 0.72221 0.72825 0.95437 0.90498 0.88950 0.23752 0.18203 0.16576 1.17415 0.81434 0.72524 0.71386 0.87398 0.93278 0.94447 0.14932 0.20254 0.22715 1.17439 0.81405 0.75500 0.54058 0.92316 0.89345 0.79547 0.20634 -0.08095 0.20651 1.17440 0.81408 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0.51055 0.26302 0.50903 0.26328 0.51605 0.26001 0.50981 0.25075 0.50706 0.27489 0.50875 0.26507 0.50855 0.24323 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 S O O O O N N N 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 0.762847 -0.649844 -0.610472 -0.265942 -0.250334 0.058625 -0.237093 -0.018136 -0.465245 -0.054261 -0.381569 0.139824 0.158885 0.177509 -0.164595 -0.519442 -0.773081 -0.757828 -0.227997 -0.199368 0.263706 -0.389241 -0.360167 0.451712 -0.232747 -0.804791 -0.264804 -0.664398 0.271987 0.257090 0.227670 0.236061 0.424174 0.253290 0.245723 0.262801 0.243155 0.244285 0.236176 0.244746 0.268753 0.292511 0.256296 0.234951 0.232652 0.235971 0.226431 0.227692 0.223938 0.239438 0.218044 0.226188 0.248224 0.00000 -8.93651094e-01 6.79429811e-01 7.38365756e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2714 1.7269 0.1877 2.8595 -145.8058 -152.1631 -161.2567 -6.2703 -12.2057 16.6518 7.2694 0.9121 -8.1815 -6.2703 -12.2057 16.6518 189.8427 -36.6033 -102.6704 -107.4694 7.9992 -94.6321 -23.7628 56.2337 -7.8656 -87.4642 -11412.5230 -8070.3525 -3064.3016 -2354.6132 351.3348 -2745.8972 -1347.3564 54.7960 -1446.7791 -3216.9457 -2676.6440 -1907.2915 -364.6880 27.1610 -1204.8334 0 -1638.5451209 4.51E-9 1.598E-5 5.4046059,0.6781367,-6.0827426,-4.6617994,-9.0746324,12.3802301 C01 [X(C20H25N3O4S1)] -0.8936511 0.6794298 0.0738366 @ 0.000104352 -0.000081622 -0.000040528 -0.000073611 0.000017756 0.000041943 -0.000029390 0.000011578 -0.000018920 -0.000005455 -0.000003541 0.000004549 0.000000428 -0.000001546 -0.000005312 -0.000015720 -0.000024531 0.000029089 0.000036525 0.000031914 0.000012795 0.000005428 0.000003810 -0.000006598 -0.000007555 -0.000003390 0.000004802 0.000001246 0.000022513 -0.000023814 0.000001830 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0.000002529 -0.000000660 0.000001339 0.000000074 -0.000001083 -0.000000158 -0.000000181 -0.000001114 -0.000000953 0.000001453 -0.000000823 -0.000000313 -0.000000585 -0.000004872 0.000000334 -0.000000243 -0.000000897 0.000003311 -0.000000656 0.000000028 0.000001219 -0.000000373 -0.000000143 0.000002369 0.000000842 -0.000001963 0.000002717 -0.000000726 0.000000004 0.000002656 0.000000729 -0.000000903 0.000000562 0.000000458 -0.000001061 -0.000004406 0.000001259 0.000000846 -0.000002273 -0.000001374 0.000002340 -0.000001973 0.000000125 0.000002684 -0.000002260 -0.000000613 0.000000073 -0.000002524 378.2966999999997 AuxInfo=1/0/N:28,17,18,27,11,16,9,25,13,14,12,21,10,8,6,7,5,4;26,22,23,19,20,24,15,2,3,1/E:;(2,3)(4,5)/CRV:8.2,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.2,17.1;2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:53S3OO1OO1N2N2N1CC3CC3C3C3C3CCCC3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s6;s6s7;s9;s10;s12;s7s13;s1;s11;s13;s14;s15;s15;s4s5s16;s19;s20;s22s23;s8s12;s24;s4;s27;s9;s9;s11;s11;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000295496 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H25N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.2966999999997 0 1 AuxInfo=1/0/N:28,17,18,27,11,16,9,25,13,14,12,21,10,8,6,7,5,4;26,22,23,19,20,24,15,2,3,1/E:;(2,3)(4,5)/CRV:8.2,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.2,17.1;2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:53S3OO1OO1N2N2N1CC3CC3C3C3C3CCCC3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s6;s6s7;s9;s10;s12;s7s13;s1;s11;s13;s14;s15;s15;s4s5s16;s19;s20;s22s23;s8s12;s24;s4;s27;s9;s9;s11;s11;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19640.inp" -scrdir="/scratch/" chk=000295496-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295496 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 32 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000037 0.087710 0.023705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.332230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2602.8055096003 338 784 338 107 107 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 C20H25N3O4S 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 0 378.2966999999997 AuxInfo=1/0/N:28,17,18,27,11,16,9,25,13,14,12,21,10,8,6,7,5,4;26,22,23,19,20,24,15,2,3,1/E:;(2,3)(4,5)/CRV:8.2,9.3,10.3,11.3,12.3,13.3,14.1,15.2,16.2,17.1;2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.3/rA:53S3OO1OO1N2N2N1CC3CC3C3C3C3CCCC3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s6;s6s7;s9;s10;s12;s7s13;s1;s11;s13;s14;s15;s15;s4s5s16;s19;s20;s22s23;s8s12;s24;s4;s27;s9;s9;s11;s11;s2;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s23;s26;s26;s26;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824679 0.0732622 0.0551026 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= 24753 NPrTT= 124913 LenC2= 18219 LenP2D= 52985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.79D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 306 306 306 306 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1637.77339654474 -1637.89093877996 -0.117542235228 -1637.32897572930 0.561963050666 -1635.16503643795 2.163939291344 -1635.16491498309 0.000121454862 -1634.58540914013 0.579505842967 -1617.47635632932 17.109052810806 -1634.04398273813 -16.567626408811 -1631.02426368629 3.019719051836 -1638.15055498237 -7.126291296071 -1638.08871661673 0.061838365630 -1638.07715902041 0.011557596328 -1638.15275865004 -0.075599629628 -1638.53783156672 -0.385072916687 -1638.53645687728 0.001374689445 -1638.54360665088 -0.007149773602 -1638.54496221060 -0.001355559722 -1638.54502447584 -0.000062265237 -1638.54507909215 -0.000054616316 -1638.54509385450 -0.000014762343 -1638.54509871737 -0.000004862875 -1638.54510034828 -0.000001630911 -1638.54510056671 -0.000000218423 -1638.54510059436 -0.000000027656 -1638.54510059891 -0.000000004547 -1638.54510060025 -0.000000001338 -1638.54510060052 -0.000000000267 -1638.54510060056 -0.000000000040 -1638.54510060061 -0.000000000051 -1638.54510060 29 1.631424351363e+03 -9.045486454332e+03 3.172711492768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 402653184 MDV= 402418403 LenX= 402418403 LenY= 402303718 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= 402652312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 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= 2.47D-14 1.00D-09 XBig12= 1.01D+03 1.98D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 5.30D+02 4.94D+00. 159 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 2.97D+00 1.96D-01. 159 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 2.76D-03 4.45D-03. 109 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 3.37D-07 7.44D-05. 14 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 3.40D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 5.90D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 762 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.380 29.923 324.823 29.921 -24.485 197.297 628.716 -3.279 664.777 105.727 -116.964 428.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9969.600S 2018-04-22T22:23:42.000+02:00 -88.19730 -18.80090 -18.75773 -18.73884 -18.72806 -14.03517 -14.03114 -14.02911 -10.02550 -9.99886 -9.98557 -9.97096 -9.96832 -9.96617 -9.95259 -9.93206 -9.92821 -9.92479 -9.92270 -9.91926 -9.91495 -9.91185 -9.90614 -9.90564 -9.90505 -9.90091 -9.89355 -9.89204 -7.79119 -5.81227 -5.81029 -5.80366 -1.00235 -0.92590 -0.92558 -0.90039 -0.85925 -0.85063 -0.84502 -0.78194 -0.76680 -0.73695 -0.71775 -0.70851 -0.69642 -0.67744 -0.67659 -0.65699 -0.64350 -0.60849 -0.59497 -0.59148 -0.56476 -0.55055 -0.53977 -0.51601 -0.51134 -0.48854 -0.48476 -0.45721 -0.45150 -0.44883 -0.43461 -0.42575 -0.42226 -0.41321 -0.41254 -0.40834 -0.40115 -0.40055 -0.39541 -0.39364 -0.38836 -0.38320 -0.37549 -0.37478 -0.37395 -0.37084 -0.36880 -0.36310 -0.35004 -0.34539 -0.34462 -0.33414 -0.33404 -0.33222 -0.32310 -0.32082 -0.31581 -0.31306 -0.31060 -0.30860 -0.30602 -0.30235 -0.29852 -0.28883 -0.27004 -0.25297 -0.25200 -0.24638 -0.23001 -0.22656 -0.22501 -0.22063 -0.21305 -0.20893 -0.18276 -0.15193 -0.06890 -0.04914 -0.04310 -0.03859 -0.03476 -0.02091 -0.01289 0.00496 0.01806 0.05531 0.06144 0.07247 0.07518 0.08250 0.08889 0.09634 0.09751 0.10429 0.10719 0.11031 0.11403 0.11464 0.11859 0.12594 0.12996 0.13628 0.14019 0.14081 0.14713 0.15487 0.15549 0.15651 0.15822 0.16437 0.16700 0.16900 0.17298 0.17792 0.18084 0.18155 0.18603 0.18742 0.18886 0.19519 0.19854 0.19951 0.20621 0.20655 0.21497 0.21795 0.22157 0.22489 0.23004 0.24798 0.24828 0.25336 0.25546 0.25910 0.26349 0.26523 0.27060 0.28212 0.28356 0.28750 0.28982 0.29544 0.30247 0.30302 0.30656 0.30845 0.31585 0.31797 0.32813 0.33055 0.34203 0.34455 0.34958 0.35390 0.35661 0.35732 0.36354 0.36729 0.37804 0.38368 0.38657 0.38768 0.38896 0.39889 0.40053 0.40731 0.40897 0.41156 0.41916 0.42777 0.43143 0.43240 0.43881 0.44345 0.44634 0.45041 0.45607 0.46350 0.46669 0.47558 0.48408 0.49004 0.49858 0.51164 0.51286 0.52141 0.53381 0.53968 0.54244 0.55100 0.56058 0.56602 0.58078 0.61147 0.62315 0.62751 0.63404 0.64276 0.65835 0.66005 0.66667 0.66850 0.67430 0.69356 0.70980 0.72492 0.72979 0.74694 0.75876 0.76760 0.77579 0.78047 0.80090 0.81127 0.82146 0.82532 0.83948 0.85847 0.86819 0.86925 0.87543 0.89247 0.89356 0.90159 0.90713 0.91007 0.92091 0.93303 0.95164 0.96428 0.97124 0.98319 0.99933 1.00147 1.00848 1.01092 1.01956 1.03203 1.04695 1.05158 1.05748 1.06166 1.06798 1.07504 1.08424 1.08804 1.09337 1.09630 1.10041 1.10342 1.11788 1.12292 1.14188 1.15176 1.17073 1.17333 1.19517 1.22303 1.23906 1.26380 1.26995 1.28150 1.30251 1.32510 1.33194 1.38430 1.39755 1.43104 1.45239 1.49164 1.56411 1.65956 1.68606 1.73908 5.06816 5.12616 5.22112 7.38657 22.29855 22.30386 22.39448 22.49017 22.49475 22.53271 22.53886 22.56827 22.57424 22.59428 22.61112 22.61482 22.61585 22.62759 22.63805 22.65766 22.66413 22.69726 22.73118 22.78388 31.48558 31.51146 31.56011 41.44660 41.51433 41.52544 41.55365 191.62654 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 S O O O O N N N 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 0.762729 -0.649844 -0.610435 -0.265988 -0.250372 0.058609 -0.237021 -0.018157 -0.465152 -0.054120 -0.381523 0.139842 0.158790 0.177368 -0.164516 -0.519454 -0.773036 -0.757861 -0.228030 -0.199335 0.263767 -0.389276 -0.360243 0.451879 -0.232683 -0.804841 -0.264700 -0.664508 0.271963 0.257033 0.227652 0.236038 0.424171 0.253300 0.245699 0.262798 0.243145 0.244269 0.236178 0.244758 0.268760 0.292505 0.256287 0.234943 0.232654 0.235974 0.226433 0.227694 0.223918 0.239398 0.218063 0.226213 0.248260 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 S O O O O N N N C C C C C C C C C C C C C C C C C C C C 0.762729 -0.225673 -0.610435 -0.265988 -0.250372 0.058609 -0.237021 -0.018157 0.063845 -0.054120 0.082168 0.139842 0.158790 0.177368 -0.164516 -0.020454 -0.022824 -0.008166 0.064475 0.056952 0.263767 -0.154332 -0.127588 0.451879 -0.232683 -0.114739 0.198617 0.028028 0.00000 -3.26888543e-01 9.21910180e-01 -5.55962958e-01 3.94379836e+02 2.99231527e+01 3.24822847e+02 2.99213101e+01 -2.44853249e+01 1.97297418e+02 -27.7685 -10.3502 -3.9762 -1.4575 0.0013 0.0014 0.0017 3.8177 10.8961 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 -27.6944 -9.0869 10.7302 14.2984 20.4497 21.1550 28.0906 37.1359 41.7770 49.9692 61.8157 66.3605 80.6351 81.8855 88.6668 97.2326 108.6996 118.4395 119.9481 132.9827 144.5305 180.8429 188.2775 207.1368 227.9747 232.0083 245.8397 253.9039 258.3824 259.5819 304.1367 320.8559 324.4668 332.3848 344.6131 364.9438 387.5023 401.7448 405.1264 424.2060 448.8286 488.6952 500.2234 506.9841 524.7055 551.3743 563.1430 586.3212 608.7113 619.7462 627.1961 629.7674 648.1417 691.5449 712.4618 731.7378 752.2989 779.6002 797.2935 814.4716 819.0823 820.7478 825.4152 853.3395 858.1251 872.7088 895.4640 954.3313 974.2840 983.7997 987.7931 997.4768 1001.1953 1009.2985 1019.7274 1031.8292 1045.1592 1047.6437 1050.4599 1055.0699 1064.7067 1075.7128 1094.5515 1102.0240 1112.7111 1115.9751 1131.4849 1156.6296 1180.4494 1182.3109 1217.8050 1218.6309 1271.9847 1277.6978 1279.2101 1291.4802 1323.8770 1332.9985 1341.0701 1353.8043 1361.7764 1370.4168 1377.6932 1389.8170 1391.8225 1396.6184 1397.0385 1405.4123 1426.4975 1439.2866 1440.5948 1454.1736 1456.5013 1459.6982 1462.4335 1462.5824 1464.2867 1470.7075 1473.3796 1475.3025 1484.3220 1502.6409 1590.9725 1599.8894 1601.3882 1632.7434 1638.0013 2160.5823 2690.8148 2961.1094 2975.8422 2976.5782 2983.0328 2992.2622 2997.5525 3020.9477 3027.2643 3030.9673 3047.6035 3055.6314 3056.2691 3057.2931 3087.0491 3087.0734 3087.6533 3093.1905 3100.8441 3119.5776 3121.3615 3123.6690 3125.1600 3143.3092 3158.3948 1.0307 3.7127 5.2472 5.5173 4.5988 4.0821 5.3884 5.1174 6.1017 5.9377 6.3965 4.7535 1.2638 3.1052 4.5003 2.9614 4.2787 2.5876 1.5016 2.7413 4.4864 2.1642 5.7857 2.4131 2.6411 2.7204 4.4868 1.8527 5.5686 4.4471 4.7107 3.4191 7.2983 4.2250 3.3159 3.5068 4.1175 4.1397 2.9310 6.1270 6.4599 3.4890 5.7421 3.0606 8.2754 3.2714 13.8050 5.7866 4.1892 4.4201 6.9851 3.5280 3.9155 6.2261 3.3057 7.4595 1.7678 4.7859 1.4190 2.3045 1.9444 2.3173 3.7408 1.2477 2.5218 2.4675 1.1183 1.3367 2.4079 1.4192 1.3895 2.2369 4.1771 2.7049 1.4441 2.4477 1.7140 1.5789 2.6812 2.5376 3.2384 3.7931 2.2826 3.6257 1.2841 3.0606 2.5147 1.6831 1.1540 1.3705 2.9014 1.2856 4.6852 1.2332 1.1283 1.2766 1.2814 2.2215 1.3715 1.4442 1.4286 1.3682 4.6634 1.2356 3.4435 1.2388 1.2693 1.2798 1.1112 1.0947 1.1538 1.0483 1.0958 1.0906 1.1853 1.0453 1.0427 1.0767 1.0749 2.4297 1.0514 3.7929 6.8084 7.1956 6.1643 10.8393 8.5709 12.5957 1.0786 1.0567 1.0387 1.0384 1.0390 1.0359 1.0622 1.0616 1.0997 1.0596 1.0960 1.0971 1.0959 1.0955 1.1040 1.0995 1.0975 1.1030 1.0985 1.1065 1.0984 1.0878 1.0888 1.0959 1.0957 0.0005 0.0002 0.0004 0.0007 0.0011 0.0011 0.0025 0.0042 0.0063 0.0087 0.0144 0.0123 0.0048 0.0123 0.0208 0.0165 0.0298 0.0214 0.0127 0.0286 0.0552 0.0417 0.1208 0.0610 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