Gaussian 09 GINC-KIMIK2035 CBGUSER 000280414 EM64L-G09RevD.01 24-Mar-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 296.2590999999998 0 1 AuxInfo=1/0/N:22,14,15,6,12,7,13,8,20,21,17,18,19,9,16,10,11,4,5,2,3,1/E:(9,10)(11,12)(20,21)/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28336.inp" -scrdir="/scratch/" chk=000280414.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 000280414 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 32 16 16 14 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 2 3 5 16 5 11 33 7 8 23 24 9 25 26 11 27 28 10 12 11 13 14 29 15 30 15 31 32 17 18 20 34 21 35 20 21 22 36 37 38 39 40 1.4523 1.4395 1.7457 1.7143 1.3607 1.3073 1.0294 1.5329 1.5331 1.106 1.1089 1.5049 1.1123 1.1096 1.5102 1.1066 1.1108 1.4116 1.4039 1.4841 1.4058 1.3958 1.0883 1.3955 1.0922 1.3982 1.0887 1.0879 1.3999 1.4012 1.3953 1.0963 1.3933 1.0973 1.4052 1.4072 1.4917 1.0883 1.0882 1.099 1.1017 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 11 11 27 7 7 10 9 9 11 4 4 8 9 9 14 10 10 15 12 12 15 13 13 14 1 1 17 16 16 20 16 16 21 20 20 21 17 17 19 18 18 19 19 19 19 38 38 39 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 3 5 16 5 16 16 11 4 33 33 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 10 12 12 11 13 13 8 10 10 14 29 29 15 30 30 15 31 31 14 32 32 17 18 18 20 34 34 21 35 35 21 22 22 19 36 36 19 37 37 38 39 40 39 40 40 119.316 100.8331 110.197 109.5313 110.8191 104.7538 123.0724 113.5796 122.4667 121.8743 110.8079 110.0765 109.8551 110.2229 109.5626 106.2109 113.5347 109.6501 109.3861 108.1889 110.146 105.6275 109.2817 109.9366 110.4786 112.2291 109.0332 105.8383 122.1423 118.4267 119.4031 119.9617 119.4281 120.61 127.0007 117.318 115.6704 120.6368 119.8113 119.5517 120.624 119.5976 119.7778 120.0029 119.9458 120.0507 119.8932 119.9631 120.1435 120.5017 119.702 119.7958 120.2053 120.1076 119.687 120.2799 119.8841 119.8355 119.5636 120.2515 120.1806 120.107 119.776 120.1167 120.0477 119.902 120.0503 112.5831 110.6004 112.5407 106.9626 106.8997 106.9132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 16 16 2 2 3 3 5 5 11 11 5 5 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 25 25 26 26 6 6 27 27 28 28 7 7 12 12 7 7 10 10 9 9 13 13 9 9 11 11 9 9 29 29 10 10 30 30 12 12 31 31 1 1 18 18 1 1 17 17 16 16 34 34 16 16 35 35 21 21 22 22 20 20 22 22 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 16 16 16 16 16 16 5 5 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 4 33 4 33 4 33 17 18 17 18 17 18 1 33 8 10 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 10 12 10 12 10 12 4 10 4 10 4 10 11 13 11 13 14 29 14 29 4 8 4 8 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 20 34 20 34 21 35 21 35 19 36 19 36 19 37 19 37 17 36 17 36 18 37 18 37 38 39 40 38 39 40 -177.3148 18.8215 56.0421 -107.8215 -62.8652 133.2711 -176.8092 2.9371 -42.5401 137.2062 75.4946 -104.759 -171.727 -7.7559 0.5949 -178.1468 44.4509 -76.683 167.9206 166.6328 45.4988 -69.8975 -76.7518 162.1143 46.7179 -60.7648 175.6459 59.199 177.1388 53.5495 -62.8974 60.6103 -62.979 -179.4259 -15.7737 166.1612 106.1762 -71.8889 -138.8271 43.1078 -130.144 48.6156 -7.9207 170.8389 109.0075 -72.2329 3.0532 -176.7989 -178.9 1.2479 177.5364 -2.2763 -0.583 179.6043 158.6704 -20.2147 -21.4792 159.6357 -1.0398 178.6765 179.109 -1.1746 -0.3117 179.9736 179.5015 -0.2132 0.1478 179.9604 -179.568 0.2446 0.5325 -179.2798 -179.7531 0.4346 179.4635 -0.6859 -0.2826 179.568 -179.4178 0.3358 0.3303 -179.9161 0.0532 179.8547 -179.7979 0.0036 -0.1481 179.892 -179.9018 0.1383 0.1291 -179.6717 179.3734 -0.4274 -0.0817 179.8781 -179.3266 0.6332 150.9844 -89.4187 30.087 -29.776 89.8209 -150.6733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12805 LenP2D= 39772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.88D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00471 0.00628 0.00875 0.01030 0.01183 0.01387 0.01554 0.01599 0.01625 0.01870 0.01940 0.02027 0.02067 0.02075 0.02086 0.02088 0.02092 0.02109 0.02116 0.02124 0.02129 0.02136 0.02143 0.02210 0.03186 0.03317 0.03482 0.04338 0.04710 0.05147 0.05689 0.06085 0.07156 0.07318 0.07848 0.07978 0.09236 0.09393 0.10181 0.10493 0.11010 0.12122 0.12455 0.12510 0.14664 0.15794 0.15879 0.15994 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16028 0.16039 0.18216 0.19231 0.19482 0.20581 0.22001 0.22002 0.22174 0.22646 0.23184 0.24457 0.24578 0.24862 0.24998 0.25027 0.25393 0.27223 0.28023 0.28563 0.29445 0.30367 0.31696 0.32369 0.32594 0.32646 0.32732 0.33012 0.33036 0.33391 0.33485 0.33662 0.33786 0.33979 0.34001 0.34093 0.34562 0.34973 0.34996 0.35013 0.35022 0.35141 0.39622 0.41231 0.41404 0.41820 0.42193 0.44108 0.44958 0.44976 0.45646 0.45762 0.45869 0.46239 0.47652 0.52738 0.57607 0.65993 0.96072 RFO step: Lambda=-3.14091385D-07. 1 2 3 0.00170814 0.00000150 0.00000000 0.00000112 0.00000083 0.00000083 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 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 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 3.08075 3.07377 3.72337 3.54198 2.58639 2.50693 1.97733 2.91495 2.91883 2.08957 2.09171 2.87708 2.09937 2.08954 2.88064 2.09464 2.10324 2.70078 2.67513 2.79956 2.69118 2.66622 2.07303 2.65638 2.06733 2.67869 2.07064 2.07032 2.65168 2.65226 2.66852 2.06815 2.66786 2.06842 2.68382 2.68513 2.86784 2.07111 2.07108 2.08563 2.09247 2.08577 2.13723 1.76319 1.91808 1.95419 1.88780 1.76639 2.11183 1.94245 1.78891 2.07382 1.92951 1.92900 1.90958 1.91300 1.90725 1.87457 1.94357 1.90176 1.92928 1.91239 1.91859 1.85609 1.96430 1.92283 1.90597 1.90344 1.90359 1.86075 2.10127 2.10447 2.07738 2.09447 2.08364 2.10477 2.13216 2.05685 2.09416 2.11630 2.07645 2.09044 2.10924 2.06169 2.11223 2.08808 2.09628 2.09883 2.09171 2.09468 2.09680 2.06036 2.06367 2.15890 2.05168 2.10044 2.13085 2.05170 2.10438 2.12686 2.07306 2.10490 2.10515 2.11555 2.08171 2.08593 2.11539 2.08171 2.08608 1.94813 1.93230 1.94758 1.87257 1.88777 1.87208 2.86572 0.63085 0.56330 -1.67158 -1.44377 2.60453 -2.71623 0.40256 -0.34254 2.77625 1.71339 -1.45100 -2.81396 -0.74304 0.01418 -3.12039 0.97697 -1.13448 3.11502 3.09815 0.98670 -1.04698 -1.12431 3.04742 1.01374 -0.89186 -3.02028 1.22481 -3.02248 1.13229 -0.90581 1.21081 -0.91761 -2.95571 -0.53643 2.61745 1.56879 -1.56052 -2.68063 0.47325 -2.77251 0.36192 -0.63315 2.50128 1.39265 -1.75611 -0.00734 -3.12237 3.12215 0.00712 3.12167 -0.01916 -0.00780 3.13456 -3.04853 0.09992 0.06617 -3.06856 -0.00200 3.13192 -3.11686 0.01705 0.00320 -3.14156 -3.13916 -0.00073 -0.00265 3.13884 -3.13634 0.00514 0.00209 -3.13940 -3.13633 0.00537 3.12354 0.00399 0.00609 -3.11347 -3.12191 -0.00342 -0.00450 3.11400 0.00242 -3.13760 3.12156 -0.01846 -0.00564 3.13366 -3.12382 0.01549 -0.01198 3.12803 3.11710 -0.02606 0.01365 -3.12565 -3.11544 0.02845 2.64641 -1.55200 0.53181 -0.50792 1.57686 -2.62252 -0.00002 0.00026 0.00003 -0.00014 -0.00018 -0.00014 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00009 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 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0.00010 0.00026 -0.00003 -0.00009 -0.00026 0.00001 -0.00017 0.00020 -0.00003 -0.00008 0.00005 0.00005 -0.00039 0.00034 0.00005 0.00000 -0.00005 0.00005 -0.00001 -0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00020 -0.00007 -0.00013 0.00007 0.00002 -0.00009 0.00006 -0.00017 0.00011 -0.00007 0.00007 -0.00001 0.00003 0.00003 -0.00007 0.00004 0.00001 -0.00005 0.00000 0.00003 0.00005 -0.00004 0.00000 -0.00004 0.00099 0.00088 0.00100 0.00089 0.00084 0.00073 -0.00147 -0.00157 -0.00162 -0.00171 -0.00131 -0.00140 0.00007 -0.00003 -0.00004 0.00006 0.00095 0.00117 0.00111 0.00078 0.00100 0.00095 0.00080 0.00102 0.00097 0.00032 0.00019 0.00005 0.00050 0.00037 0.00023 0.00036 0.00022 0.00008 -0.00140 -0.00143 -0.00170 -0.00173 -0.00163 -0.00166 -0.00105 -0.00114 -0.00072 -0.00081 -0.00090 -0.00100 0.00048 0.00000 0.00051 0.00003 -0.00008 -0.00008 -0.00011 -0.00011 0.00076 0.00086 0.00125 0.00135 0.00012 0.00015 -0.00036 -0.00033 0.00003 -0.00002 0.00003 -0.00002 -0.00020 -0.00020 -0.00023 -0.00023 0.00012 0.00012 0.00017 0.00017 -0.00029 0.00017 -0.00019 0.00027 0.00043 0.00005 0.00033 -0.00004 0.00000 0.00029 -0.00046 -0.00018 -0.00030 -0.00040 0.00008 -0.00001 0.00002 -0.00027 0.00009 -0.00020 0.00014 0.00023 0.00007 0.00016 0.00006 0.00002 0.00002 0.00013 0.00009 0.00009 3.08084 3.07435 3.72404 3.54174 2.58566 2.50661 1.97751 2.91498 2.91882 2.08956 2.09175 2.87712 2.09941 2.08948 2.88092 2.09466 2.10323 2.70080 2.67515 2.79951 2.69118 2.66627 2.07304 2.65644 2.06733 2.67872 2.07066 2.07034 2.65173 2.65237 2.66854 2.06813 2.66786 2.06842 2.68385 2.68516 2.86786 2.07112 2.07110 2.08566 2.09251 2.08580 2.13721 1.76303 1.91795 1.95441 1.88780 1.76651 2.11221 1.94319 1.78836 2.07385 1.92922 1.92900 1.90963 1.91303 1.90749 1.87456 1.94342 1.90160 1.92949 1.91237 1.91868 1.85612 1.96440 1.92308 1.90594 1.90335 1.90333 1.86076 2.10110 2.10467 2.07735 2.09438 2.08369 2.10481 2.13177 2.05718 2.09421 2.11630 2.07640 2.09048 2.10922 2.06167 2.11227 2.08810 2.09629 2.09879 2.09169 2.09472 2.09678 2.06056 2.06360 2.15878 2.05174 2.10045 2.13076 2.05176 2.10421 2.12697 2.07300 2.10497 2.10515 2.11558 2.08174 2.08586 2.11543 2.08172 2.08603 1.94813 1.93233 1.94763 1.87252 1.88777 1.87204 2.86672 0.63173 0.56430 -1.67069 -1.44293 2.60526 -2.71770 0.40100 -0.34416 2.77454 1.71208 -1.45240 -2.81389 -0.74307 0.01415 -3.12033 0.97791 -1.13332 3.11613 3.09894 0.98771 -1.04603 -1.12351 3.04844 1.01471 -0.89154 -3.02009 1.22485 -3.02197 1.13266 -0.90558 1.21116 -0.91739 -2.95563 -0.53783 2.61602 1.56708 -1.56225 -2.68226 0.47160 -2.77356 0.36077 -0.63387 2.50046 1.39174 -1.75711 -0.00686 -3.12237 3.12266 0.00715 3.12159 -0.01924 -0.00790 3.13445 -3.04776 0.10078 0.06742 -3.06721 -0.00188 3.13207 -3.11723 0.01672 0.00323 -3.14158 -3.13913 -0.00075 -0.00285 3.13864 -3.13657 0.00491 0.00221 -3.13928 -3.13616 0.00553 3.12325 0.00416 0.00590 -3.11320 -3.12148 -0.00336 -0.00416 3.11395 0.00242 -3.13731 3.12110 -0.01864 -0.00594 3.13326 -3.12373 0.01547 -0.01196 3.12777 3.11719 -0.02626 0.01378 -3.12542 -3.11537 0.02862 2.64646 -1.55198 0.53183 -0.50780 1.57695 -2.62243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000028 0.008001 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.492115e-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 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 2 3 5 16 5 11 33 7 8 23 24 9 25 26 11 27 28 10 12 11 13 14 29 15 30 15 31 32 17 18 20 34 21 35 20 21 22 36 37 38 39 40 1.6303 1.6266 1.9703 1.8743 1.3687 1.3266 1.0464 1.5425 1.5446 1.1058 1.1069 1.5225 1.1109 1.1057 1.5244 1.1084 1.113 1.4292 1.4156 1.4815 1.4241 1.4109 1.097 1.4057 1.094 1.4175 1.0957 1.0956 1.4032 1.4035 1.4121 1.0944 1.4118 1.0946 1.4202 1.4209 1.5176 1.096 1.096 1.1037 1.1073 1.1037 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 11 11 27 7 7 10 9 9 11 4 4 8 9 9 14 10 10 15 12 12 15 13 13 14 1 1 17 16 16 20 16 16 21 20 20 21 17 17 19 18 18 19 19 19 19 38 38 39 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 3 5 16 5 16 16 11 4 33 33 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 10 12 12 11 13 13 8 10 10 14 29 29 15 30 30 15 31 31 14 32 32 17 18 18 20 34 34 21 35 35 21 22 22 19 36 36 19 37 37 38 39 40 39 40 40 122.4543 101.0232 109.898 111.9666 108.1628 101.2067 120.9992 111.2941 102.4967 118.8209 110.5527 110.5238 109.4107 109.6067 109.2776 107.4051 111.3582 108.9627 110.5398 109.5718 109.9271 106.3462 112.5461 110.1698 109.2039 109.0592 109.0676 106.6132 120.3941 120.5772 119.0251 120.004 119.3838 120.5944 122.1638 117.8486 119.9864 121.2548 118.9719 119.7732 120.8503 118.1263 121.0219 119.6381 120.1077 120.2539 119.8462 120.0162 120.1375 118.0501 118.2398 123.6961 117.5524 120.3462 122.0889 117.554 120.5719 121.8603 118.7777 120.6019 120.6165 121.212 119.273 119.5149 121.2029 119.2733 119.5237 111.6195 110.7125 111.5881 107.2902 108.1613 107.2625 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 3 3 16 16 2 2 3 3 5 5 11 11 5 5 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 25 25 26 26 6 6 27 27 28 28 7 7 12 12 7 7 10 10 9 9 13 13 9 9 11 11 9 9 29 29 10 10 30 30 12 12 31 31 1 1 18 18 1 1 17 17 16 16 34 34 16 16 35 35 21 21 22 22 20 20 22 22 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 16 16 16 16 16 16 5 5 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 4 33 4 33 4 33 17 18 17 18 17 18 1 33 8 10 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 10 12 10 12 10 12 4 10 4 10 4 10 11 13 11 13 14 29 14 29 4 8 4 8 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 20 34 20 34 21 35 21 35 19 36 19 36 19 37 19 37 17 36 17 36 18 37 18 37 38 39 40 38 39 164.1939 36.1448 32.2746 -95.7746 -82.7222 149.2287 -155.6287 23.0652 -19.6264 159.0676 98.1701 -83.136 -161.2278 -42.5729 0.8126 -178.7853 55.9761 -65.0011 178.4775 177.5111 56.5339 -59.9875 -64.4184 174.6044 58.083 -51.0999 -173.0491 70.1764 -173.1751 64.8757 -51.8988 69.3741 -52.5751 -169.3497 -30.7352 149.969 89.8848 -89.411 -153.5887 27.1155 -158.8532 20.7364 -36.277 143.3125 79.7928 -100.6176 -0.4208 -178.8987 178.8858 0.4079 178.8587 -1.0977 -0.4466 179.597 -174.6678 5.7252 3.7915 -175.8155 -0.1144 179.4459 -178.5831 0.9772 0.1834 -179.9981 -179.8605 -0.0421 -0.1517 179.8421 -179.6992 0.2946 0.1195 -179.8744 -179.6987 0.3074 178.9658 0.2284 0.3487 -178.3887 -178.8724 -0.1958 -0.2578 178.4188 0.1385 -179.7713 178.8524 -1.0574 -0.323 179.5457 -178.9814 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2590999999998 AuxInfo=1/0/N:22,14,15,6,12,7,13,8,20,21,17,18,19,9,16,10,11,4,5,2,3,1/E:(9,10)(11,12)(20,21)/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74090 1.22757 0.97502 1.00597 1.15663 0.37863 1.79856 1.79997 1.80081 0.20852 0.20818 0.20715 0.73201 0.74632 0.76633 0.40457 0.39913 0.28823 1.13251 0.85907 0.95521 1.02082 1.15736 1.24218 1.01815 0.41227 0.46370 0.32252 1.13254 0.85903 0.96044 1.01650 1.18932 1.03179 1.18869 0.41941 0.30057 0.40608 1.15972 0.83027 0.88417 0.74382 0.93310 0.90128 1.08368 0.00900 0.23552 0.17641 1.15923 0.83111 0.81094 0.84657 0.97430 1.16903 0.93433 0.25287 0.45097 0.25280 1.17427 0.81426 0.72212 0.62984 0.89466 0.86447 0.90641 0.13223 0.09015 0.18843 1.17422 0.81419 0.72248 0.64602 0.89655 0.91799 0.87581 0.16231 0.22268 0.11113 1.17421 0.81419 0.72036 0.65622 0.91600 0.88920 0.88789 0.22263 0.11930 0.13029 1.17434 0.81382 0.75546 0.39488 0.85981 0.83241 0.91100 -0.03781 0.04580 -0.07918 1.17431 0.81375 0.75254 0.46035 0.86695 0.84811 0.91098 0.01262 0.06492 -0.04626 1.17431 0.81396 0.75695 0.37994 0.85555 0.81629 0.91640 -0.00382 0.18475 0.03378 1.17434 0.81401 0.75131 0.53595 0.86773 0.85023 0.91934 0.21508 0.23600 0.02937 1.17435 0.81397 0.75413 0.53905 0.86837 0.84910 0.90983 0.18922 0.21464 0.05184 1.17438 0.81412 0.75565 0.51127 0.86083 0.83294 0.92883 0.13631 0.12432 0.10794 1.17437 0.81412 0.75363 0.51836 0.85574 0.83918 0.93248 0.08134 0.14208 0.13936 1.17418 0.81391 0.74868 0.52313 0.90795 0.87634 0.90806 0.08728 0.07646 -0.00719 1.17439 0.81396 0.75994 0.51298 0.90022 0.82879 0.88534 0.16954 0.14323 -0.04201 1.17438 0.81400 0.75514 0.54241 0.86283 0.81419 0.94127 0.07535 0.09100 0.18631 1.17443 0.81400 0.76567 0.36285 0.86895 0.81116 0.89878 -0.09606 0.06547 -0.14957 1.17435 0.81403 0.75237 0.54412 0.87525 0.83450 0.92282 0.10429 0.15750 0.21551 1.17435 0.81404 0.75241 0.53929 0.89583 0.83775 0.89850 0.21874 0.19062 0.05529 1.17415 0.81431 0.72429 0.72618 0.92436 0.91246 0.91668 0.22182 0.19433 0.20754 0.51466 0.26757 0.51214 0.26443 0.50989 0.26347 0.51204 0.25986 0.51719 0.28042 0.50726 0.25240 0.52049 0.24212 0.51490 0.22692 0.51984 0.24981 0.51989 0.24707 0.47994 0.18795 0.50880 0.22424 0.50764 0.20801 0.51755 0.23222 0.51770 0.23292 0.51139 0.25643 0.50744 0.24852 0.51124 0.25594 -1.0969 5.9460 1.1954 6.1634 -119.8803 -148.6653 -125.3532 10.9677 14.6175 -5.1372 11.4193 -17.3657 5.9464 10.9677 14.6175 -5.1372 -61.7145 35.0682 107.0443 -62.8778 79.8729 55.9135 -69.7539 13.1952 44.5994 -6.2798 -7022.9459 -1745.5108 -2293.2163 584.0606 -54.4803 543.1009 -347.8202 -46.0078 -336.3528 -1496.2111 -1602.3254 -700.7174 -91.4455 27.1371 232.8136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,14,15,6,12,7,13,8,20,21,17,18,19,9,16,10,11,4,5,2,3,1/E:(9,10)(11,12)(20,21)/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630264 0.000000 1.626568 2.854727 0.000000 2.777418 3.979561 3.179526 0.000000 1.970324 2.787168 2.987568 1.368660 0.000000 6.242097 6.881843 6.774382 3.775273 4.314314 0.000000 6.900127 7.731002 7.090824 4.263944 5.125120 1.542524 0.000000 4.752911 5.358629 5.341463 2.497328 2.845461 1.544580 2.537317 0.000000 6.436272 7.539090 6.414816 3.705085 4.864565 2.531393 1.522485 2.961925 0.000000 5.120655 6.342068 5.099605 2.406406 3.685469 2.901779 2.561708 2.603037 1.429193 0.000000 4.034229 5.061150 4.356256 1.326612 2.345927 2.552447 2.940479 1.524368 2.520889 1.481464 0.000000 7.537092 8.756464 7.325478 4.855989 6.114038 3.800712 2.552387 4.377145 1.415617 2.451497 3.809893 0.000000 5.186567 6.632680 4.883376 2.827595 4.192796 4.298509 3.863011 3.909519 2.463330 1.424113 2.523965 2.814808 0.000000 7.579681 8.964494 7.176554 5.077358 6.429311 4.946223 3.856570 5.255742 2.463168 2.841441 4.322706 1.410902 2.443071 0.000000 6.508639 7.991460 6.038653 4.232075 5.597800 5.144751 4.368811 5.063756 2.846457 2.461136 3.816214 2.444991 1.405698 1.417499 0.000000 1.874334 2.872430 2.838933 3.525726 2.971664 7.008155 7.732130 5.683499 7.096196 5.707031 4.808708 8.079430 5.505290 7.937349 6.735873 0.000000 2.820581 4.109020 3.092848 3.880563 3.802496 7.468439 7.980674 6.262796 7.099566 5.679409 5.118657 7.877204 5.134313 7.495700 6.180899 1.403208 0.000000 2.823554 3.155841 4.094145 4.438198 3.636963 7.508544 8.441023 6.238090 7.959163 6.635739 5.613750 9.013821 6.579490 8.970173 7.830996 1.403518 2.474689 0.000000 4.671516 5.443050 5.398819 5.722230 5.426309 8.821908 9.567234 7.761063 8.786338 7.447268 6.834924 9.564152 6.982330 9.207774 7.953813 2.797308 2.467721 2.467911 0.000000 4.132260 5.244820 4.486570 5.022457 4.973927 8.376685 8.925068 7.294543 7.995338 6.616024 6.166828 8.676649 5.971755 8.198784 6.874865 2.407528 1.412119 2.836312 1.420219 0.000000 4.133983 4.545410 5.218719 5.460434 4.850580 8.413227 9.335278 7.274563 8.759839 7.444702 6.579665 9.709573 7.238908 9.551401 8.374063 2.407517 2.836320 1.411772 1.420909 2.445197 0.000000 6.189000 6.914395 6.867829 7.081917 6.859984 9.979334 10.720003 9.036864 9.897651 8.611387 8.113739 10.575765 8.066518 10.138851 8.901675 4.314707 3.856426 3.856657 1.517596 2.552359 2.553137 0.000000 6.881441 7.303395 7.504729 4.637360 4.949802 1.105755 2.190449 2.180516 3.491490 3.972054 3.497120 4.673401 5.383114 5.913973 6.207683 7.745250 8.334944 8.137269 9.615098 9.259224 9.084992 10.780556 0.000000 6.491983 7.200660 7.138653 3.990700 4.552555 1.106887 2.177026 2.177110 2.810268 3.099862 2.874005 3.929899 4.347500 4.970678 5.140611 6.968244 7.364851 7.360979 8.469182 8.113729 8.111651 9.510712 1.783289 0.000000 7.006264 7.737475 7.073576 4.561591 5.334397 2.174231 1.110941 2.809465 2.164564 3.076156 3.313156 3.064608 4.339709 4.330073 4.845441 8.072063 8.378841 8.843762 10.133415 9.438789 9.849931 11.368059 2.495177 3.088191 0.000000 7.960987 8.787259 8.170144 5.287723 6.153233 2.190637 1.105735 3.503174 2.165212 3.431186 3.963932 2.678105 4.602406 4.072537 4.860251 8.704514 8.912473 9.364292 10.388870 9.778248 10.188168 11.466174 2.538838 2.510256 1.774342 0.000000 4.496150 4.890619 5.403790 2.680115 2.551931 2.189751 3.499239 1.108436 3.938591 3.435112 2.157738 5.337783 4.610153 6.154504 5.848026 5.295302 6.055314 5.621679 7.290126 7.014181 6.648990 8.547382 2.554848 2.471259 3.839126 4.349333 0.000000 4.825589 5.250173 5.281833 2.945972 3.109449 2.180685 2.859109 1.112984 3.444329 3.187298 2.161234 4.817286 4.460083 5.734090 5.583498 6.068195 6.725222 6.680301 8.392036 7.878838 7.841723 9.744791 2.458632 3.087965 2.680087 3.856501 1.781235 0.000000 8.530033 9.680583 8.341923 5.826449 7.027949 4.142708 2.744101 4.996162 2.170667 3.442854 4.688473 1.096998 3.911803 2.175129 3.439258 9.121042 8.958014 10.016225 10.601652 9.747060 10.717730 11.590604 4.831952 4.286919 3.164124 2.449783 5.966676 5.366252 0.000000 4.402147 5.942382 4.050461 2.467521 3.738547 4.913438 4.726116 4.226239 3.443815 2.166517 2.711731 3.908573 1.093986 3.442562 2.181253 4.568556 4.088570 5.714557 6.031741 4.952489 6.347183 7.152835 5.983331 4.936316 5.159472 5.548368 4.742810 4.759531 5.005553 0.000000 8.593365 10.009554 8.105594 6.149371 7.507750 5.910674 4.729256 6.321544 3.452608 3.937163 5.418429 2.177680 3.437263 1.095735 2.185189 8.893142 8.352980 9.942697 10.022100 8.978949 10.458584 10.871672 6.830270 5.899817 5.159777 4.766305 7.227126 6.778346 2.505291 4.352885 0.000000 6.857206 8.417898 6.241300 4.881594 6.212467 6.205670 5.464342 6.037188 3.942017 3.452292 4.694223 3.439332 2.171873 2.183799 1.095564 6.910989 6.149636 8.053457 7.888058 6.720742 8.479426 8.738625 7.279799 6.155143 5.917980 5.935770 6.760736 6.550904 4.346406 2.517580 2.519630 0.000000 2.422658 2.693773 3.390910 2.085392 1.046359 4.209923 5.087893 2.678220 5.096300 4.104685 2.670749 6.423453 4.831122 6.905364 6.214765 3.769680 4.725726 4.302417 6.315915 5.929182 5.602077 7.762433 4.648270 4.638961 5.125821 6.128874 2.341821 2.611291 7.248607 4.518846 7.993742 6.913394 0.000000 2.924938 4.409705 2.620309 3.691211 3.891756 7.369135 7.680434 6.179119 6.681746 5.262069 4.888408 7.354964 4.553672 6.869633 5.512327 2.172206 1.094416 3.455360 3.469465 2.198594 3.930217 4.749243 8.288811 7.360005 8.008400 8.627422 6.163241 6.566452 8.449149 3.467075 7.686142 5.404034 4.791567 0.000000 2.934014 2.705766 4.418482 4.667917 3.606821 7.442352 8.502340 6.137631 8.209198 6.955773 5.766095 9.370967 7.103832 9.477416 8.424985 2.175004 3.457059 1.094561 3.468425 3.930458 2.196021 4.747522 7.938804 7.354765 8.844664 9.431733 5.396943 6.488454 10.327389 6.325444 10.494779 8.756275 4.035237 4.342964 0.000000 4.990431 6.212250 5.073015 5.630880 5.790077 8.938027 9.343489 7.943873 8.278660 6.931238 6.701436 8.796352 6.089188 8.154228 6.797287 3.403715 2.169974 3.932282 2.179875 1.095984 3.439177 2.755510 9.882878 8.644649 9.883601 10.153145 7.769467 8.554755 9.867054 5.073178 8.830116 6.475083 6.776666 2.529639 5.026363 0.000000 4.993019 5.140034 6.193762 6.315003 5.601829 9.000374 10.032122 7.912572 9.556622 8.292882 7.367475 10.543204 8.176090 10.449399 9.319632 3.403733 3.932259 2.169653 2.180581 3.439099 1.095970 2.756679 9.592745 8.642915 10.573948 10.847469 7.177488 8.495059 11.519465 7.332164 11.362927 9.458179 6.263280 5.026066 2.525618 4.345869 0.000000 6.680295 7.173468 7.482275 7.808421 7.424789 10.651721 11.493070 9.675044 10.759841 9.474646 8.861874 11.508399 9.019287 11.137157 9.914708 4.837288 4.617783 4.107939 2.180690 3.429576 2.714189 1.103670 11.386202 10.184500 12.126101 12.248419 9.090233 10.353634 12.514751 8.107606 11.899730 9.793214 8.252682 5.580241 4.828029 3.753352 2.504628 0.000000 6.651407 7.449192 7.387220 7.136360 7.023008 9.719562 10.463415 8.923869 9.649613 8.445976 8.035636 10.274850 7.924654 9.853049 8.691760 4.806881 4.341583 4.348667 2.172059 3.073753 3.084705 1.107288 10.524639 9.143954 11.197814 11.126819 8.434805 9.728076 11.247275 7.104197 10.552373 8.551177 7.954065 5.194402 5.202566 3.180135 3.199558 1.780619 0.000000 6.679010 7.511997 7.124545 7.597324 7.489215 10.642275 11.263907 9.695416 10.326947 9.024142 8.651033 10.900577 8.322920 10.330743 9.043083 4.836948 4.110707 4.614801 2.180355 2.718448 3.425860 1.103744 11.499836 10.198907 11.894847 12.014504 9.297997 10.381970 11.933143 7.371134 10.992720 8.748406 8.422397 4.834901 5.574367 2.513609 3.747051 1.787660 1.780362 0.000000 0.3999152 0.1310791 0.1155538 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= 252 253 253 253 253 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 75206 LenC2= 12435 LenP2D= 38298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.04D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.39373253487 -1314.22392433399 0.169808200884 -1314.82450366066 -0.600579326675 -1314.90069808729 -0.076194426631 -1315.04423263998 -0.143534552687 -1315.07300297281 -0.028770332829 -1315.07705236883 -0.004049396025 -1315.07751318929 -0.000460820454 -1315.07753255311 -0.000019363822 -1315.07753632890 -0.000003775794 -1315.07762168659 -0.000085357684 -1315.07762217007 -0.000000483483 -1315.07762203878 0.000000131288 -1315.07762235048 -0.000000311695 -1315.07762237613 -0.000000025657 -1315.07762237728 -0.000000001146 -1315.07762237739 -0.000000000105 -1315.07762237746 -0.000000000077 -1315.07762237750 -0.000000000038 -1315.07762238 19 1.311464288683e+03 -6.887071725743e+03 2.357435370304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31559921e-01 2.33933235e+00 4.70297672e-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 16 8 8 7 7 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 -0.032504970 0.106315576 0.006224857 0.098058617 -0.017848070 -0.149338823 -0.059064761 -0.154834034 0.099347371 0.003527458 -0.000740494 0.009522851 -0.037827592 0.021790182 -0.004719576 -0.000566491 0.007966805 -0.006459542 -0.005599863 0.006383429 -0.007445416 0.004830813 -0.006840340 -0.006805005 -0.005099847 0.003783331 -0.001776431 0.007613720 -0.003083622 -0.008254167 -0.009250608 0.001923767 0.002098403 -0.001913604 0.001074385 0.001080669 0.006958279 -0.006130322 0.006738673 -0.008467463 0.005126865 0.008402237 0.005012443 -0.006011750 0.006315918 0.026596565 0.042630238 0.040097751 -0.016348866 -0.009388790 0.006483436 0.004678663 -0.003650499 -0.020536588 0.004425951 0.003093029 0.003617972 -0.000529593 -0.000671813 -0.000083617 -0.000065714 0.000204333 0.002012979 0.006494009 0.008451166 0.008559400 -0.000751107 -0.000300489 -0.000248781 0.000241593 -0.001802425 0.000721292 0.001249426 0.000315482 -0.001140042 -0.000391533 -0.001674223 0.000363430 0.000880945 0.001112761 -0.000661230 -0.000636610 0.001901542 0.000357099 -0.003981860 0.004041284 -0.001550379 0.001427323 -0.000843554 -0.002285268 -0.002879439 0.001206160 0.004025960 0.000716382 -0.002506537 0.004609997 0.010618894 -0.004648743 -0.001949047 0.001343482 -0.000380759 -0.001593837 -0.001778745 -0.001242996 0.000500988 -0.001337108 0.000630627 0.004127176 0.004177933 0.001755356 -0.001048817 0.003080732 0.000045808 -0.002132978 -0.001024113 0.003980845 -0.000037506 -0.001913337 -0.001133511 0.002858590 0.154834034 0.027476485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1315.15464232059 -1315.15480770192 -0.000165381330 -1315.15475076482 0.000056937100 -1315.15480877384 -0.000058009020 -1315.15481199882 -0.000003224986 -1315.15490705067 -0.000095051849 -1315.15490717110 -0.000000120427 -1315.15490695628 0.000000214815 -1315.15490746483 -0.000000508545 -1315.15490754395 -0.000000079120 -1315.15490755120 -0.000000007253 -1315.15490755195 -0.000000000745 -1315.15490755207 -0.000000000121 -1315.15490755210 -0.000000000029 -1315.15490755 14 1.309516966489e+03 -6.730784859081e+03 2.280974075924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -88.288825 -18.767778 -18.765439 -14.064044 -14.038957 -9.959131 -9.955440 -9.940838 -9.935115 -9.934404 -9.927261 -9.926820 -9.919133 -9.918508 -9.917621 -9.909550 -9.908683 -9.908043 -9.907837 -9.905544 -9.905456 -9.902388 -7.880710 -5.900778 -5.898688 -5.897642 -0.973109 -0.930207 -0.879580 -0.807950 -0.796590 -0.757100 -0.736219 -0.730316 -0.701132 -0.681401 -0.678106 -0.660498 -0.638572 -0.607018 -0.574860 -0.568799 -0.563344 -0.544314 -0.536829 -0.504888 -0.485391 -0.475413 -0.448119 -0.441650 -0.437557 -0.430631 -0.426576 -0.415657 -0.404988 -0.399782 -0.392984 -0.390249 -0.388246 -0.386521 -0.374596 -0.367500 -0.359574 -0.356652 -0.345848 -0.339759 -0.336141 -0.326394 -0.322587 -0.318654 -0.305873 -0.295049 -0.291692 -0.266821 -0.255064 -0.250980 -0.250407 -0.242025 -0.241271 -0.237303 -0.225047 -0.221304 -0.191085 -0.105759 -0.076550 -0.071677 -0.060073 -0.036518 -0.025393 0.001137 0.007343 0.019125 0.057330 0.075796 0.078384 0.082492 0.099894 0.101241 0.102655 0.104893 0.121426 0.125589 0.132273 0.136629 0.139209 0.143113 0.143772 0.149827 0.154304 0.160750 0.162135 0.166501 0.170021 0.171422 0.177172 0.185974 0.188856 0.194406 0.202959 0.218233 0.224694 0.227619 0.233506 0.238615 0.250974 0.261576 0.269932 0.275519 0.279046 0.282059 0.285964 0.295436 0.302850 0.308550 0.316593 0.317850 0.322369 0.330177 0.333319 0.336839 0.343568 0.351873 0.354294 0.360224 0.364978 0.367628 0.369520 0.378376 0.380978 0.385620 0.388798 0.393885 0.399780 0.403008 0.405639 0.412212 0.417986 0.423738 0.433185 0.439445 0.442447 0.451834 0.462021 0.466905 0.472402 0.480943 0.486610 0.499402 0.502670 0.515546 0.531593 0.537682 0.547926 0.566708 0.577814 0.584651 0.603653 0.608738 0.611063 0.612653 0.623898 0.627728 0.645046 0.657648 0.663697 0.688812 0.692282 0.712665 0.714704 0.733573 0.744243 0.755927 0.766647 0.770994 0.789715 0.803681 0.824103 0.852758 0.865013 0.876937 0.880476 0.916115 0.918354 0.934665 0.950236 0.954230 0.970902 0.978898 0.990555 0.997328 0.997810 1.015693 1.032715 1.037048 1.054789 1.071743 1.075701 1.086525 1.117472 1.125978 1.138469 1.148521 1.160749 1.183436 1.193415 1.205036 1.233481 1.255937 1.297104 1.321878 1.345617 1.372728 1.387495 1.422222 1.443602 1.473976 1.496381 1.571349 5.077836 5.088190 5.146506 7.404590 22.271767 22.310806 22.507835 22.511253 22.553226 22.577370 22.581709 22.595245 22.614668 22.636533 22.652484 22.664723 22.682515 22.703285 22.712884 22.760129 22.791013 31.403801 31.538258 41.432404 41.443010 191.645892 121.097883 29.118770 29.119017 22.048114 22.045634 15.953238 15.954920 15.956797 15.954577 15.954595 15.955010 15.955013 15.954366 15.953286 15.956594 15.958066 15.955892 15.956777 15.955972 15.954446 15.955755 15.954173 18.406045 17.467836 17.474340 17.476442 2.499754 2.150370 2.855698 1.537529 1.536258 1.740712 1.601434 1.605084 1.623991 1.595816 1.759493 1.831829 1.584367 2.191594 1.466149 1.547326 1.453451 1.507773 1.562275 1.517844 1.418085 1.347101 1.706744 1.365482 1.234813 1.086211 1.609611 1.434739 1.527336 1.180183 2.216183 0.994659 1.266446 1.389983 1.256561 1.336276 1.233703 1.216076 1.341179 1.070294 1.510240 1.309044 1.350388 1.300397 1.109909 1.411050 1.481081 2.017135 1.343289 1.997089 1.274686 2.032739 1.732220 2.161493 1.949147 1.176463 1.708145 2.843131 1.960779 2.016367 1.405445 1.408643 2.536052 1.830430 2.571810 2.919840 1.395039 1.723561 1.147948 1.094094 1.237063 1.272095 1.515899 1.196503 1.156766 1.433656 1.210297 1.292030 1.209141 1.314755 1.240540 1.299781 1.274227 0.922827 1.383637 1.157703 1.510998 1.489265 1.458383 1.726027 0.904630 1.202445 1.291496 1.299171 1.343055 1.209960 1.375479 1.435209 1.116093 1.288536 1.410643 1.252637 1.318188 1.514841 1.423043 1.487471 1.599417 1.301954 1.617030 1.627528 1.792273 1.725281 1.611100 1.471702 1.980729 1.858122 1.892440 1.740668 1.845144 1.649652 1.781225 1.624633 1.868288 1.812071 1.814628 2.302052 2.309218 2.133317 1.913249 1.849948 1.676040 2.102867 2.063160 2.072239 2.126921 2.203915 1.987488 2.010911 1.766817 2.129779 1.953311 2.107407 2.057241 2.183846 2.268832 1.841965 2.207086 2.593423 2.194328 2.197338 3.330619 2.450348 2.544072 2.636829 2.828357 2.320859 2.296303 2.332944 2.254358 2.537558 2.447362 2.506523 2.427233 2.272633 2.254702 2.366681 2.390084 2.071879 2.668651 2.513737 2.628587 2.728786 2.553100 3.042846 3.031727 2.900003 2.951070 2.947803 3.030472 3.016077 3.000249 3.079290 2.978586 3.016248 2.827513 2.941280 2.907646 2.949751 3.139119 2.660368 2.698621 2.632467 2.684388 3.030983 2.689760 2.852644 2.549978 2.726798 2.870467 2.754944 2.824982 2.549946 3.449964 2.800362 2.847090 2.908900 2.753687 4.564623 3.322053 3.013981 4.040625 4.479084 13.889844 13.807438 13.880561 29.744236 57.408207 57.413141 57.416156 57.411944 57.407940 57.408644 57.404058 57.402506 57.414653 57.383812 57.396042 57.378300 57.396113 57.395250 57.392534 57.383441 57.383117 80.084520 80.053547 105.854980 105.853459 495.405368 1.309516966489D+03 PT5833.100S 2018-03-24T22:35:34.000+01:00 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 S O O N N 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 1.155496 -0.583789 -0.504386 0.043050 -0.682152 -0.416826 -0.543386 -0.530301 0.329464 0.141728 0.071894 -0.393361 -0.364500 -0.246591 -0.250653 -0.108795 -0.146380 -0.256867 0.484329 -0.394731 -0.376811 -0.816117 0.217774 0.223426 0.226640 0.228095 0.202384 0.240340 0.237399 0.258182 0.230348 0.233042 0.332102 0.266962 0.284354 0.250222 0.249377 0.232174 0.244045 0.232817 0.00000 -9.95913 -9.95544 -9.94084 -9.93511 -9.93440 -9.92726 -9.92682 -9.91913 -9.91851 -9.91762 -9.90955 -9.90868 -9.90804 -9.90784 -9.90554 -9.90546 -9.90239 -7.88071 -5.90078 -5.89869 -5.89764 -0.97311 -0.93021 -0.87958 -0.80795 -0.79659 -0.75710 -0.73622 -0.73032 -0.70113 -0.68140 -0.67811 -0.66050 -0.63857 -0.60702 -0.57486 -0.56880 -0.56334 -0.54431 -0.53683 -0.50489 -0.48539 -0.47541 -0.44812 -0.44165 -0.43756 -0.43063 -0.42658 -0.41566 -0.40499 -0.39978 -0.39298 -0.39025 -0.38825 -0.38652 -0.37460 -0.36750 -0.35957 -0.35665 -0.34585 -0.33976 -0.33614 -0.32639 -0.32259 -0.31865 -0.30587 -0.29505 -0.29169 -0.26682 -0.25506 -0.25098 -0.25041 -0.24203 -0.24127 -0.23730 -0.22505 -0.22130 -0.19109 -0.10576 -0.07655 -0.07168 -0.06007 -0.03652 -0.02539 0.00114 0.00734 0.01912 0.05733 0.07580 0.07838 0.08249 0.09989 0.10124 0.10266 0.10489 0.12143 0.12559 0.13227 0.13663 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74109 1.22729 0.97878 1.00403 1.15223 0.59132 1.79749 1.79621 1.79640 0.20951 0.20952 0.20826 0.70072 0.68543 0.70280 0.47412 0.45498 0.31358 1.13287 0.85889 0.98047 1.01559 1.13272 1.21441 0.91078 0.45775 0.49551 0.34447 1.13288 0.85887 0.98303 1.01638 1.14837 1.02407 1.08039 0.45942 0.38954 0.42072 1.15975 0.83026 0.88434 0.76313 0.90060 0.92045 1.08278 0.02547 0.26381 0.19722 1.15977 0.83051 0.86163 0.90122 0.98209 1.02028 0.89794 0.25892 0.41589 0.17132 1.17428 0.81425 0.72185 0.63869 0.85507 0.88817 0.91565 0.06486 0.14990 0.19816 1.17424 0.81420 0.72149 0.66332 0.89393 0.91718 0.87024 0.15998 0.22272 0.12027 1.17424 0.81421 0.72080 0.65274 0.91357 0.89592 0.87453 0.17931 0.16837 0.13418 1.17440 0.81383 0.75504 0.42161 0.89992 0.77238 0.90572 -0.18361 0.16494 -0.09151 1.17434 0.81378 0.74960 0.49457 0.89501 0.80487 0.91039 -0.10009 0.19221 -0.07482 1.17440 0.81392 0.76358 0.39902 0.84366 0.80004 0.91003 -0.02751 0.18439 0.07739 1.17438 0.81404 0.75139 0.54943 0.91574 0.78752 0.91544 0.20210 0.25011 0.05696 1.17438 0.81399 0.75440 0.55417 0.93868 0.76480 0.90724 0.17496 0.21876 0.04629 1.17442 0.81415 0.75660 0.52349 0.90862 0.76682 0.92477 0.07134 0.21593 0.07962 1.17441 0.81414 0.75352 0.53209 0.89715 0.77547 0.93576 -0.00667 0.22424 0.14145 1.17444 0.81391 0.75154 0.58026 0.84334 0.83820 0.89430 0.07804 0.12407 -0.05993 1.17439 0.81404 0.75686 0.54024 0.87451 0.83401 0.90263 0.18768 0.17416 -0.02249 1.17439 0.81405 0.75657 0.53796 0.83925 0.80828 0.96464 0.05515 0.09111 0.19615 1.17446 0.81405 0.76322 0.38637 0.84038 0.80633 0.91193 -0.02444 0.06756 -0.19296 1.17440 0.81406 0.75335 0.55097 0.84852 0.82303 0.93810 0.10527 0.14615 0.20795 1.17440 0.81406 0.75354 0.55007 0.86900 0.82877 0.91137 0.21787 0.21195 0.03305 1.17419 0.81433 0.72357 0.73290 0.90762 0.91101 0.91612 0.20167 0.20311 0.21503 0.51418 0.27328 0.51237 0.26651 0.50957 0.26677 0.51372 0.25940 0.50991 0.24349 0.50721 0.25942 0.51641 0.25001 0.51230 0.21591 0.51602 0.25596 0.51597 0.25493 0.48595 0.20506 0.50654 0.20897 0.50749 0.21125 0.51435 0.24232 0.51440 0.24242 0.50941 0.26021 0.50550 0.25146 0.50927 0.25985 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 S O O N N 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 0.956249 -0.543454 -0.513665 -0.027801 -0.499565 -0.420901 -0.557575 -0.527871 0.367280 0.140143 0.061080 -0.417107 -0.347665 -0.235737 -0.241569 -0.038170 -0.236025 -0.237557 0.453102 -0.361799 -0.364072 -0.799563 0.212545 0.221123 0.223659 0.226874 0.246600 0.233367 0.233582 0.271797 0.228024 0.229101 0.308998 0.284483 0.281266 0.243338 0.243175 0.230381 0.243045 0.230885 0.00000 -2.91301564e-01 2.19360511e+00 4.54040444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7404 5.5756 1.1541 5.7417 -111.2040 -151.7384 -123.2650 11.0503 16.7749 -5.7517 17.5318 -23.0027 5.4708 11.0503 16.7749 -5.7517 -56.5582 11.5564 98.8655 -45.5482 80.5853 58.6670 -55.7616 9.1909 31.8453 -6.4771 -8444.4769 -1568.8553 -2270.4565 680.2953 -244.4673 607.1977 -220.3028 -252.4171 -224.5679 -1804.0661 -1802.4437 -678.6151 -66.8645 -38.9290 236.7075 0 -1315.1549076 8.863E-9 5.671E-5 13.0344889,-17.1019076,4.0674187,8.2156372,12.4717016,-4.2762162 C01 [X(C17H18N2O2S1)] -0.2913016 2.1936051 0.4540404 @ 0.000206627 0.000225356 -0.000082612 -0.000020221 0.000025888 0.000007235 -0.000084675 -0.000195950 0.000157546 0.000000502 0.000040696 -0.000215273 -0.000155909 0.000052583 0.000158278 0.000027030 0.000017878 -0.000010832 -0.000001224 0.000004970 0.000002109 -0.000023782 0.000020924 -0.000053222 -0.000023153 0.000015328 -0.000010333 -0.000011119 -0.000021591 0.000001316 0.000107398 -0.000070559 0.000108647 0.000011010 0.000009801 0.000008440 0.000015679 0.000015347 -0.000008574 0.000005947 0.000004074 -0.000000172 -0.000007262 0.000009705 0.000014485 -0.000140752 -0.000167272 -0.000110404 0.000011253 0.000066103 0.000021014 0.000058240 0.000046627 0.000024161 0.000009175 0.000011922 0.000024133 -0.000018334 -0.000005258 -0.000014425 -0.000015578 -0.000028040 -0.000019989 0.000004506 -0.000010703 -0.000004248 -0.000004440 -0.000006073 0.000004277 -0.000005350 0.000009262 -0.000003114 0.000013059 -0.000011555 -0.000008599 0.000004339 -0.000015549 -0.000003162 0.000014691 -0.000010241 0.000004178 0.000004454 -0.000009806 0.000018960 -0.000001225 0.000004975 -0.000004235 -0.000004578 0.000003286 -0.000003036 0.000000712 0.000011221 0.000001806 -0.000004159 0.000002660 0.000002056 0.000015250 -0.000031938 -0.000009209 0.000006045 0.000000110 0.000002673 -0.000009622 -0.000016324 0.000001278 0.000006878 -0.000002953 0.000004520 0.000007397 -0.000005477 0.000000390 0.000001136 0.000000453 -0.000003591 0.000000569 0.000005899 -0.000001362 -0.000000516 0.000004222 -0.000001111 296.2590999999998 AuxInfo=1/0/N:22,14,15,6,12,7,13,8,20,21,17,18,19,9,16,10,11,4,5,2,3,1/E:(9,10)(11,12)(20,21)/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000280414 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2590999999998 0 1 AuxInfo=1/0/N:22,14,15,6,12,7,13,8,20,21,17,18,19,9,16,10,11,4,5,2,3,1/E:(9,10)(11,12)(20,21)/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29151.inp" -scrdir="/scratch/" chk=000280414-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 000280414 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 32 16 16 14 14 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 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000065 0.077194 0.027401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.051405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.1389545819 264 612 264 83 83 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2590999999998 AuxInfo=1/0/N:22,14,15,6,12,7,13,8,20,21,17,18,19,9,16,10,11,4,5,2,3,1/E:(9,10)(11,12)(20,21)/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630263 0.000000 1.626568 2.854727 0.000000 2.777417 3.979560 3.179526 0.000000 1.970324 2.787167 2.987567 1.368659 0.000000 6.242096 6.881843 6.774382 3.775274 4.314314 0.000000 6.900127 7.731002 7.090825 4.263945 5.125120 1.542524 0.000000 4.752910 5.358628 5.341463 2.497328 2.845461 1.544580 2.537318 0.000000 6.436272 7.539089 6.414815 3.705086 4.864565 2.531394 1.522485 2.961926 0.000000 5.120654 6.342067 5.099605 2.406406 3.685469 2.901779 2.561708 2.603036 1.429193 0.000000 4.034228 5.061150 4.356256 1.326613 2.345927 2.552447 2.940479 1.524368 2.520889 1.481463 0.000000 7.537092 8.756464 7.325478 4.855990 6.114038 3.800713 2.552388 4.377145 1.415618 2.451498 3.809893 0.000000 5.186567 6.632679 4.883376 2.827595 4.192796 4.298510 3.863011 3.909518 2.463329 1.424113 2.523965 2.814808 0.000000 7.579681 8.964494 7.176554 5.077358 6.429311 4.946223 3.856569 5.255742 2.463167 2.841441 4.322705 1.410902 2.443071 0.000000 6.508639 7.991460 6.038654 4.232075 5.597799 5.144751 4.368811 5.063755 2.846457 2.461137 3.816214 2.444991 1.405698 1.417499 0.000000 1.874334 2.872430 2.838933 3.525725 2.971664 7.008154 7.732130 5.683498 7.096195 5.707030 4.808708 8.079429 5.505290 7.937348 6.735873 0.000000 2.820582 4.109020 3.092848 3.880563 3.802496 7.468439 7.980674 6.262795 7.099565 5.679408 5.118657 7.877204 5.134313 7.495699 6.180899 1.403208 0.000000 2.823555 3.155842 4.094146 4.438198 3.636964 7.508544 8.441024 6.238090 7.959163 6.635739 5.613751 9.013822 6.579491 8.970173 7.830996 1.403518 2.474689 0.000000 4.671517 5.443050 5.398819 5.722230 5.426310 8.821908 9.567235 7.761063 8.786338 7.447268 6.834925 9.564152 6.982330 9.207774 7.953813 2.797308 2.467721 2.467910 0.000000 4.132259 5.244819 4.486570 5.022457 4.973927 8.376685 8.925068 7.294542 7.995338 6.616024 6.166828 8.676649 5.971755 8.198784 6.874865 2.407527 1.412119 2.836311 1.420218 0.000000 4.133983 4.545410 5.218719 5.460434 4.850580 8.413226 9.335278 7.274562 8.759839 7.444702 6.579665 9.709573 7.238908 9.551401 8.374063 2.407517 2.836320 1.411771 1.420910 2.445196 0.000000 6.188999 6.914395 6.867829 7.081917 6.859984 9.979334 10.720003 9.036863 9.897651 8.611386 8.113740 10.575765 8.066518 10.138851 8.901675 4.314708 3.856426 3.856657 1.517596 2.552359 2.553137 0.000000 6.881440 7.303395 7.504729 4.637360 4.949802 1.105755 2.190449 2.180517 3.491490 3.972054 3.497120 4.673401 5.383114 5.913973 6.207683 7.745250 8.334944 8.137270 9.615099 9.259224 9.084992 10.780556 0.000000 6.491982 7.200660 7.138653 3.990700 4.552555 1.106887 2.177026 2.177111 2.810268 3.099862 2.874005 3.929900 4.347500 4.970677 5.140611 6.968243 7.364850 7.360979 8.469182 8.113729 8.111651 9.510711 1.783289 0.000000 7.006264 7.737474 7.073576 4.561592 5.334397 2.174232 1.110942 2.809465 2.164565 3.076156 3.313156 3.064609 4.339709 4.330073 4.845441 8.072063 8.378841 8.843763 10.133415 9.438789 9.849931 11.368059 2.495177 3.088191 0.000000 7.960986 8.787258 8.170143 5.287723 6.153232 2.190637 1.105735 3.503174 2.165212 3.431186 3.963932 2.678105 4.602405 4.072536 4.860251 8.704513 8.912472 9.364292 10.388870 9.778247 10.188168 11.466174 2.538838 2.510256 1.774342 0.000000 4.496149 4.890618 5.403789 2.680115 2.551931 2.189752 3.499240 1.108436 3.938591 3.435112 2.157738 5.337783 4.610153 6.154504 5.848026 5.295301 6.055313 5.621679 7.290126 7.014180 6.648990 8.547382 2.554848 2.471260 3.839126 4.349333 0.000000 4.825589 5.250173 5.281833 2.945972 3.109449 2.180685 2.859109 1.112984 3.444329 3.187297 2.161233 4.817286 4.460082 5.734089 5.583498 6.068195 6.725222 6.680301 8.392036 7.878837 7.841723 9.744791 2.458632 3.087965 2.680087 3.856501 1.781236 0.000000 8.530032 9.680583 8.341923 5.826449 7.027949 4.142708 2.744101 4.996162 2.170668 3.442855 4.688473 1.096998 3.911803 2.175129 3.439258 9.121042 8.958014 10.016225 10.601652 9.747060 10.717730 11.590604 4.831952 4.286919 3.164124 2.449783 5.966676 5.366252 0.000000 4.402147 5.942382 4.050461 2.467521 3.738547 4.913438 4.726116 4.226239 3.443815 2.166518 2.711732 3.908573 1.093986 3.442562 2.181253 4.568555 4.088569 5.714557 6.031741 4.952489 6.347183 7.152834 5.983332 4.936316 5.159472 5.548368 4.742810 4.759531 5.005554 0.000000 8.593365 10.009554 8.105594 6.149371 7.507750 5.910675 4.729255 6.321544 3.452607 3.937164 5.418429 2.177679 3.437263 1.095736 2.185189 8.893142 8.352980 9.942697 10.022100 8.978949 10.458583 10.871672 6.830270 5.899817 5.159778 4.766304 7.227126 6.778345 2.505291 4.352885 0.000000 6.857207 8.417898 6.241301 4.881594 6.212467 6.205671 5.464342 6.037188 3.942017 3.452292 4.694223 3.439332 2.171874 2.183800 1.095565 6.910989 6.149635 8.053456 7.888058 6.720742 8.479425 8.738624 7.279800 6.155143 5.917981 5.935770 6.760736 6.550904 4.346407 2.517580 2.519631 0.000000 2.422657 2.693773 3.390910 2.085392 1.046359 4.209922 5.087893 2.678220 5.096300 4.104684 2.670749 6.423454 4.831122 6.905363 6.214765 3.769679 4.725727 4.302418 6.315916 5.929182 5.602078 7.762433 4.648270 4.638961 5.125821 6.128873 2.341821 2.611291 7.248607 4.518847 7.993742 6.913394 0.000000 2.924939 4.409705 2.620309 3.691211 3.891757 7.369135 7.680434 6.179118 6.681746 5.262069 4.888408 7.354964 4.553672 6.869633 5.512327 2.172206 1.094416 3.455360 3.469464 2.198593 3.930217 4.749243 8.288811 7.360005 8.008401 8.627421 6.163241 6.566452 8.449149 3.467075 7.686142 5.404033 4.791567 0.000000 2.934013 2.705765 4.418482 4.667917 3.606821 7.442352 8.502340 6.137631 8.209198 6.955772 5.766095 9.370967 7.103832 9.477416 8.424985 2.175004 3.457059 1.094561 3.468425 3.930457 2.196021 4.747523 7.938804 7.354765 8.844664 9.431732 5.396942 6.488454 10.327390 6.325444 10.494779 8.756275 4.035237 4.342964 0.000000 4.990431 6.212250 5.073015 5.630880 5.790077 8.938027 9.343489 7.943873 8.278660 6.931237 6.701436 8.796352 6.089189 8.154228 6.797288 3.403715 2.169973 3.932281 2.179875 1.095984 3.439176 2.755509 9.882878 8.644649 9.883601 10.153145 7.769466 8.554755 9.867055 5.073177 8.830117 6.475083 6.776666 2.529639 5.026363 0.000000 4.993019 5.140034 6.193762 6.315003 5.601829 9.000374 10.032122 7.912572 9.556622 8.292881 7.367476 10.543205 8.176090 10.449399 9.319632 3.403733 3.932259 2.169652 2.180580 3.439099 1.095970 2.756678 9.592745 8.642915 10.573948 10.847469 7.177487 8.495059 11.519465 7.332163 11.362927 9.458179 6.263280 5.026066 2.525619 4.345868 0.000000 6.680294 7.173468 7.482275 7.808421 7.424789 10.651721 11.493070 9.675044 10.759840 9.474645 8.861874 11.508399 9.019287 11.137156 9.914708 4.837289 4.617783 4.107938 2.180690 3.429576 2.714189 1.103669 11.386201 10.184500 12.126101 12.248419 9.090232 10.353634 12.514751 8.107605 11.899730 9.793213 8.252682 5.580240 4.828029 3.753351 2.504628 0.000000 6.651407 7.449192 7.387220 7.136360 7.023009 9.719562 10.463415 8.923869 9.649613 8.445976 8.035637 10.274851 7.924655 9.853049 8.691760 4.806881 4.341583 4.348666 2.172059 3.073754 3.084704 1.107287 10.524640 9.143955 11.197815 11.126819 8.434805 9.728076 11.247275 7.104197 10.552373 8.551176 7.954065 5.194402 5.202566 3.180135 3.199557 1.780618 0.000000 6.679010 7.511997 7.124545 7.597323 7.489214 10.642274 11.263906 9.695416 10.326946 9.024141 8.651033 10.900576 8.322920 10.330742 9.043083 4.836948 4.110706 4.614800 2.180354 2.718448 3.425859 1.103744 11.499835 10.198906 11.894847 12.014503 9.297996 10.381969 11.933143 7.371134 10.992719 8.748405 8.422396 4.834900 5.574367 2.513609 3.747050 1.787659 1.780362 0.000000 C17H18N2O2S 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 0 296.2590999999998 AuxInfo=1/0/N:22,14,15,6,12,7,13,8,20,21,17,18,19,9,16,10,11,4,5,2,3,1/E:(9,10)(11,12)(20,21)/CRV:2.3,3.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6;s7;s9;s4s8s10;s9;s10;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3999152 0.1310791 0.1155538 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= 14878 NPrTT= 75206 LenC2= 12435 LenP2D= 38298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.04D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.44332510099 -1313.87399074016 0.569334360831 -1314.44818969519 -0.574198955024 -1314.49785747227 -0.049667777082 -1314.90118322754 -0.403325755272 -1315.02283361243 -0.121650384885 -1315.13953275902 -0.116699146591 -1315.14460177934 -0.005069020320 -1315.15393560221 -0.009333822876 -1315.15476144581 -0.000825843597 -1315.15486853737 -0.000107091556 -1315.15488561292 -0.000017075554 -1315.15487191392 0.000013699003 -1315.15486426712 0.000007646794 -1315.15487283607 -0.000008568949 -1315.15487296847 -0.000000132396 -1315.15487313489 -0.000000166417 -1315.15487317189 -0.000000037009 -1315.15487317757 -0.000000005680 -1315.15487317768 -0.000000000100 -1315.15487317771 -0.000000000040 -1315.15487317770 0.000000000016 -1315.15487318 22 1.309517169771e+03 -6.730785439238e+03 2.280974441707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134323. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 9.17D+02 1.90D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.49D+02 3.64D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 8.49D-01 1.58D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 5.62D-04 1.81D-03. 90 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 6.98D-08 2.02D-05. 11 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 6.97D-12 4.15D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.05D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.821 18.456 248.320 -6.682 -22.011 171.246 602.567 91.095 525.000 -8.522 -77.181 375.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3732S 2018-03-24T22:51:16.000+01:00 -88.28882 -18.76778 -18.76542 -14.06404 -14.03894 -9.95914 -9.95543 -9.94084 -9.93512 -9.93441 -9.92726 -9.92682 -9.91914 -9.91851 -9.91761 -9.90954 -9.90868 -9.90804 -9.90784 -9.90554 -9.90546 -9.90239 -7.88071 -5.90078 -5.89869 -5.89764 -0.97311 -0.93020 -0.87957 -0.80795 -0.79659 -0.75710 -0.73622 -0.73032 -0.70113 -0.68140 -0.67811 -0.66050 -0.63857 -0.60702 -0.57486 -0.56880 -0.56334 -0.54432 -0.53683 -0.50488 -0.48539 -0.47541 -0.44812 -0.44165 -0.43755 -0.43062 -0.42658 -0.41565 -0.40499 -0.39979 -0.39298 -0.39025 -0.38824 -0.38652 -0.37459 -0.36750 -0.35957 -0.35666 -0.34584 -0.33976 -0.33614 -0.32639 -0.32259 -0.31865 -0.30587 -0.29505 -0.29169 -0.26682 -0.25506 -0.25097 -0.25041 -0.24202 -0.24127 -0.23729 -0.22504 -0.22131 -0.19108 -0.10576 -0.07655 -0.07168 -0.06007 -0.03652 -0.02539 0.00114 0.00735 0.01915 0.05732 0.07580 0.07839 0.08250 0.09990 0.10125 0.10266 0.10490 0.12143 0.12559 0.13227 0.13662 0.13922 0.14312 0.14377 0.14983 0.15431 0.16076 0.16214 0.16650 0.17002 0.17142 0.17719 0.18599 0.18885 0.19441 0.20296 0.21824 0.22470 0.22763 0.23351 0.23863 0.25097 0.26159 0.26995 0.27553 0.27909 0.28208 0.28597 0.29544 0.30285 0.30855 0.31660 0.31787 0.32239 0.33019 0.33331 0.33686 0.34356 0.35187 0.35431 0.36023 0.36499 0.36764 0.36951 0.37839 0.38099 0.38562 0.38877 0.39389 0.39979 0.40300 0.40565 0.41224 0.41801 0.42375 0.43320 0.43947 0.44245 0.45185 0.46202 0.46690 0.47240 0.48096 0.48665 0.49944 0.50267 0.51556 0.53160 0.53769 0.54795 0.56672 0.57784 0.58466 0.60367 0.60874 0.61107 0.61266 0.62390 0.62774 0.64501 0.65764 0.66370 0.68881 0.69229 0.71265 0.71472 0.73358 0.74425 0.75595 0.76662 0.77098 0.78971 0.80368 0.82411 0.85275 0.86501 0.87694 0.88048 0.91613 0.91836 0.93469 0.95025 0.95424 0.97090 0.97888 0.99057 0.99737 0.99783 1.01567 1.03268 1.03703 1.05480 1.07172 1.07570 1.08653 1.11747 1.12598 1.13848 1.14855 1.16075 1.18345 1.19340 1.20506 1.23345 1.25594 1.29713 1.32188 1.34565 1.37274 1.38750 1.42225 1.44366 1.47398 1.49643 1.57142 5.07788 5.08821 5.14649 7.40460 22.27176 22.31081 22.50784 22.51125 22.55322 22.57738 22.58171 22.59524 22.61467 22.63653 22.65249 22.66473 22.68251 22.70328 22.71289 22.76013 22.79101 31.40380 31.53827 41.43240 41.44303 191.64590 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 S O O N N 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 0.956486 -0.543525 -0.513687 -0.027817 -0.499665 -0.420680 -0.557396 -0.527942 0.366980 0.140181 0.061321 -0.416995 -0.347790 -0.235711 -0.241629 -0.038369 -0.235845 -0.237590 0.453181 -0.361791 -0.364097 -0.799562 0.212486 0.221062 0.223635 0.226862 0.246588 0.233381 0.233527 0.271847 0.228025 0.229126 0.308985 0.284397 0.281247 0.243317 0.243164 0.230382 0.243043 0.230870 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 S O O N N C C C C C C C C C C C C C C C C C 0.956486 -0.543525 -0.513687 -0.027817 -0.190681 0.012868 -0.106899 -0.047974 0.366980 0.140181 0.061321 -0.183467 -0.075943 -0.007686 -0.012503 -0.038369 0.048552 0.043657 0.453181 -0.118474 -0.120934 -0.095266 0.00000 5.14265330e-01 1.27105500e+00 1.79547167e+00 3.43821459e+02 1.84560297e+01 2.48320230e+02 -6.68169399e+00 -2.20113514e+01 1.71245763e+02 -38.0196 -10.9970 -4.5193 -2.0980 -0.0020 -0.0020 -0.0019 7.6397 12.7841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.9530 4.4484 11.9979 28.5234 44.6963 53.6977 91.9617 105.1391 117.5909 127.2162 160.2727 162.5170 192.4273 223.4107 255.1604 284.8624 287.1958 318.6943 337.5921 359.3511 384.8631 392.5459 407.3856 409.4413 417.5429 438.4913 471.7918 482.0074 503.0604 515.9160 556.4420 583.9216 601.9703 607.4561 621.5555 684.8791 709.5817 737.7423 771.9006 775.6529 781.2267 803.4392 824.8248 830.4777 849.0552 856.1046 883.6093 892.7246 917.3427 948.2455 964.1691 965.3396 983.2792 990.0348 994.1550 997.0020 1007.9207 1034.3292 1042.3348 1049.2675 1054.6362 1059.7248 1100.3424 1118.0607 1122.9396 1144.6633 1171.9130 1183.5318 1192.4575 1206.9978 1217.4426 1246.4321 1270.0838 1279.4208 1296.3928 1324.7046 1331.2422 1342.5420 1359.5202 1382.4026 1383.3428 1392.3797 1398.7597 1441.6955 1449.7063 1459.7506 1471.2765 1472.2068 1473.5242 1473.6652 1482.2142 1540.2601 1580.3966 1595.7328 1596.5592 1613.7737 2937.5851 2956.8951 2980.7213 2992.1621 3009.8067 3036.2363 3057.5464 3063.2454 3092.3358 3117.8816 3133.8396 3136.3710 3138.0590 3152.9943 3164.0387 3167.3637 3168.8350 3220.3727 1.0135 5.3945 4.0743 3.8810 3.6163 7.0789 4.2432 4.2299 5.1752 6.0911 4.2765 8.5954 4.1853 7.7146 3.4440 3.1137 4.5519 3.7069 3.6751 4.5298 4.7593 8.3219 2.9257 3.9144 3.4174 4.0091 5.4603 3.5327 3.2586 3.4714 3.2650 4.9802 3.4960 3.1632 6.9507 4.3065 3.2638 2.3832 1.5465 4.5415 3.5074 5.5444 1.9129 1.7459 1.2474 1.5642 1.5586 1.8754 2.4521 11.2639 1.3182 1.3830 1.3845 1.4293 5.4753 1.3460 4.6320 2.5714 2.5089 1.5983 2.4712 1.9460 2.2138 1.2864 1.7137 1.1639 1.0858 1.1403 1.4201 2.2976 3.0383 1.3687 1.3722 1.2269 1.2629 1.3668 2.2533 1.6450 1.6034 6.3108 7.0698 2.9814 1.2198 1.5813 1.5661 1.1328 1.1022 1.1027 1.1031 2.1753 2.3234 9.1336 6.8322 6.0717 6.9639 6.6588 1.0642 1.0664 1.0389 1.0670 1.0885 1.0930 1.1040 1.0948 1.1001 1.0869 1.0894 1.0893 1.0895 1.0950 1.0955 1.0966 1.0982 1.0739 0.0009 0.0001 0.0003 0.0019 0.0043 0.0120 0.0211 0.0275 0.0422 0.0581 0.0647 0.1338 0.0913 0.2269 0.1321 0.1489 0.2212 0.2218 0.2468 0.3446 0.4153 0.7555 0.2861 0.3866 0.3510 0.4542 0.7161 0.4836 0.4859 0.5444 0.5956 1.0005 0.7464 0.6877 1.5821 1.1901 0.9682 0.7642 0.5429 1.6099 1.2612 2.1087 0.7668 0.7094 0.5298 0.6754 0.7170 0.8806 1.2158 5.9674 0.7220 0.7594 0.7887 0.8254 3.1883 0.7883 2.7725 1.6208 1.6060 1.0368 1.6194 1.2876 1.5793 0.9475 1.2732 0.8985 0.8786 0.9411 1.1898 1.9721 2.6532 1.2528 1.3041 1.1832 1.2506 1.4132 2.3528 1.7469 1.7461 7.1056 7.9711 3.4055 1.4062 1.9365 1.9393 1.4223 1.4057 1.4081 1.4111 2.7833 3.0074 12.7667 10.0541 9.1093 10.4586 10.2172 5.4105 5.4934 5.4382 5.6285 5.8099 5.9366 6.0806 6.0528 6.1980 6.2253 6.3034 6.3133 6.3215 6.4135 6.4618 6.4816 6.4972 6.5617 0.4789 1.1137 0.6122 0.0961 1.1170 0.4531 0.8391 1.5148 3.8746 0.3146 0.7267 14.1375 1.0439 16.6239 8.6052 21.9570 0.7494 3.6669 2.7448 32.5755 3.5966 34.1669 5.2079 35.9355 37.8820 18.0089 32.8376 8.5726 16.0547 55.4007 1.0269 10.2717 79.8360 2.6161 0.1977 42.3472 1.4790 18.8586 50.6364 10.4169 89.0855 147.6329 68.7188 78.9336 0.9623 3.0268 3.9746 8.6855 14.8109 49.2417 0.9553 2.5924 0.0466 2.7241 4.1098 0.0961 0.5501 13.4413 5.9773 18.7224 32.7356 1.1309 1.0154 6.8634 2.3392 1.4802 3.5539 14.3362 0.1576 2.1574 6.2950 3.8320 7.0370 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