Gaussian 09 GINC-KIMIK2065 CBGUSER 000036405 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2737999999998 0 1 AuxInfo=1/0/N:22,23,19,21,20,18,12,14,16,15,11,13,17,5,8,10,6,9,7,4,2,3,1/E:(1,2)(21,22)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44SO1O1NCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s5;s6s7;s6s8;s6;s11;s7;s8;s9;s10;s4s12;s13;s14;s15s18;s16s19;s4;s4;s5;s5;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13020.inp" -scrdir="/scratch/" chk=000036405.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036405 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 2 3 5 7 17 22 23 8 24 25 9 10 11 9 13 10 14 15 16 12 26 17 27 28 18 29 19 30 20 31 21 32 33 34 20 35 21 36 37 38 39 40 41 42 43 44 1.4528 1.4514 1.7682 1.7759 1.4585 1.4637 1.4639 1.4986 1.0923 1.0957 1.4812 1.474 1.3469 1.4042 1.4059 1.4033 1.4024 1.4116 1.4025 1.4958 1.0885 1.5282 1.0925 1.0987 1.3918 1.0876 1.3952 1.0872 1.3963 1.0891 1.3941 1.0876 1.0982 1.0981 1.3875 1.0857 1.3924 1.0861 1.0859 1.0861 1.0894 1.0965 1.0969 1.0958 1.0961 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 17 17 22 1 1 1 8 8 24 9 9 10 1 1 9 5 5 10 6 6 7 6 6 8 6 6 12 11 11 11 17 17 27 7 7 18 8 8 19 9 9 20 10 10 21 4 4 4 12 12 33 13 13 20 14 14 21 15 15 18 16 16 19 4 4 4 39 39 40 4 4 4 42 42 43 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 5 7 5 7 7 22 23 23 8 24 25 24 25 25 10 11 11 9 13 13 10 14 14 7 15 15 8 16 16 12 26 26 17 27 28 27 28 28 18 29 29 19 30 30 20 31 31 21 32 32 12 33 34 33 34 34 20 35 35 21 36 36 18 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.442 105.6277 105.6281 108.3501 106.1272 110.5196 110.6015 110.5964 110.3035 109.4724 108.6811 106.8404 113.4549 111.0216 107.1233 123.5847 119.7246 116.6005 125.3918 114.0239 120.5795 120.509 120.354 119.1367 124.7414 117.6874 117.4952 119.3471 120.6308 120.0194 123.7136 119.7877 116.4987 110.9815 115.3626 107.1727 110.6117 106.5939 105.5398 120.6541 120.9025 118.4429 120.5926 120.3806 119.0268 121.7356 120.6625 117.5973 120.2166 120.7568 119.0251 110.2756 109.8796 111.4018 109.2486 109.1378 106.8154 119.6512 120.1339 120.214 120.0515 119.9507 119.9978 119.8741 119.982 120.1422 119.9832 119.9872 120.0294 113.2983 112.0862 109.9929 108.5784 104.9758 107.5198 110.5831 112.2036 110.5314 108.3853 106.565 108.3735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 2 3 3 3 7 7 7 2 2 3 3 5 5 22 22 22 23 23 23 17 17 17 23 23 23 17 17 17 22 22 22 1 1 24 24 25 25 10 10 11 11 9 9 11 11 9 9 10 10 1 1 13 13 1 1 9 9 5 5 14 14 5 5 10 10 6 6 7 7 6 6 8 8 6 6 6 26 26 26 11 11 11 27 27 27 28 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 13 13 35 35 14 14 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 24 25 8 24 25 8 24 25 9 13 9 13 9 13 12 33 34 12 33 34 39 40 41 39 40 41 42 43 44 42 43 44 10 14 10 14 10 14 7 15 7 15 8 16 8 16 12 26 12 26 6 15 6 15 18 29 18 29 6 16 6 16 19 30 19 30 20 31 20 31 21 32 21 32 17 27 28 17 27 28 4 33 34 4 33 34 4 33 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 15 37 15 37 16 38 16 38 -178.8665 56.7171 -58.5647 -48.5445 -172.9609 71.7573 67.3439 -57.0724 -172.3543 -125.6584 53.5446 105.3981 -75.3989 -11.8691 167.3339 -58.3923 -178.8762 62.9516 179.1092 58.6253 -59.5469 67.3902 -55.9152 -175.4757 -169.9404 66.7542 -52.8063 -176.9974 61.8594 -59.2325 60.3303 -60.813 178.0952 -73.377 106.4444 48.2065 -131.9721 168.9082 -11.2705 -44.8981 131.8444 131.529 -51.7285 69.1328 -110.2791 -107.3973 73.1908 -176.6868 3.2613 -0.0153 179.9328 -3.0444 -179.7927 177.8011 1.0529 -179.5919 0.6888 -0.3465 179.9341 0.3794 179.7949 -179.4442 -0.0286 -179.8541 0.0323 -0.0303 179.8561 -178.1778 1.0237 -1.1951 178.0063 179.4894 -0.058 0.0814 -179.4659 150.8129 24.012 -93.1694 -29.1367 -155.9376 86.881 -60.8423 60.0197 176.4763 68.5311 -170.6069 -54.1502 -177.2171 -56.3551 60.1015 -0.2736 -179.9132 179.4526 -0.1871 0.0369 179.9554 -179.8511 0.0675 0.6101 -179.8592 -178.6149 0.9158 -0.0751 -179.9152 179.48 -0.36 0.1444 -179.3856 179.7838 0.2538 0.0161 179.8561 -179.9024 -0.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 15202 LenP2D= 47642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.50D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00410 0.00500 0.00641 0.00661 0.01043 0.01192 0.01242 0.01480 0.01665 0.01805 0.01813 0.01851 0.02043 0.02070 0.02093 0.02109 0.02120 0.02139 0.02169 0.02174 0.02177 0.02193 0.02219 0.02239 0.02531 0.03120 0.03808 0.04448 0.04787 0.05253 0.05350 0.05649 0.05702 0.06832 0.07039 0.07138 0.07188 0.07509 0.07576 0.08632 0.09021 0.09156 0.09670 0.10351 0.12468 0.13017 0.13426 0.13992 0.15073 0.15732 0.15867 0.15953 0.15991 0.15995 0.15998 0.16002 0.16003 0.16020 0.16022 0.16032 0.16072 0.16128 0.16226 0.16288 0.16680 0.18117 0.18571 0.19217 0.21971 0.22005 0.22080 0.22411 0.22605 0.22991 0.23010 0.23335 0.24303 0.24534 0.25365 0.26902 0.29745 0.31703 0.32817 0.33649 0.33792 0.33902 0.33970 0.34078 0.34100 0.34143 0.34215 0.34248 0.34286 0.34571 0.34685 0.34767 0.34932 0.35014 0.35082 0.35098 0.35125 0.35207 0.35269 0.35286 0.35307 0.35595 0.36153 0.36772 0.37856 0.39068 0.41162 0.41750 0.42078 0.43761 0.45381 0.45605 0.45878 0.45995 0.46871 0.47134 0.47895 0.48420 0.52347 0.60891 0.94186 RFO step: Lambda=-2.81759267D-08. 1 2 0.00049756 0.00000020 0.00000017 0.00000011 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 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 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 3.10020 3.09761 3.75585 3.61274 2.80761 2.79552 2.80309 2.81331 2.10587 2.08191 2.84113 2.85099 2.57064 2.67314 2.65391 2.70245 2.67995 2.68410 2.67177 2.85373 2.08085 2.94541 2.08785 2.09662 2.67074 2.06981 2.66837 2.07143 2.67069 2.07033 2.67367 2.07063 2.09006 2.11196 2.67234 2.06906 2.67089 2.06981 2.07009 2.07028 2.08695 2.11265 2.08797 2.08725 2.11045 2.08420 2.06864 1.84875 1.88080 1.91027 1.85012 1.90094 1.95989 1.97222 1.96231 2.00747 1.75009 1.74549 1.96509 1.99287 1.97873 1.97127 2.12214 2.18977 2.11793 1.99708 2.16235 2.08411 2.11013 2.08600 2.12861 2.11884 2.03197 2.09165 2.10450 2.08121 2.21690 2.04624 2.01637 1.93358 1.93970 1.91268 1.92312 1.87969 1.87308 2.06548 2.08754 2.13017 2.10693 2.08049 2.09568 2.11351 2.06790 2.10158 2.10843 2.07899 2.09567 1.97329 1.88691 1.93771 1.89541 1.90353 1.86325 2.08887 2.09221 2.10208 2.08955 2.09512 2.09851 2.10350 2.08743 2.09209 2.09345 2.09273 2.09684 1.92330 1.97017 1.91608 1.88562 1.88067 1.88540 1.90907 1.97435 1.91197 1.88553 1.86951 1.91036 2.47548 0.36318 -1.66477 -1.55868 2.61221 0.58426 0.45673 -1.65558 2.59966 -1.39184 1.63822 2.66002 -0.59310 0.60617 -2.64695 -1.45744 2.72677 0.68847 2.58357 0.48460 -1.55370 0.95933 -1.15060 3.02807 -3.07650 1.09676 -1.00776 -3.12214 1.05850 -1.07789 0.92013 -1.18241 2.96438 -1.18448 2.03977 0.80586 -2.25307 3.09463 0.03571 -1.15933 1.88575 1.98642 -1.25168 1.38287 -1.64200 -1.76307 1.49524 -3.05732 -0.01241 0.08898 3.13389 -0.24538 2.98818 3.01859 -0.03102 -3.00064 0.14195 0.02619 -3.11440 0.23316 -3.02359 -2.98994 0.03650 3.02427 -0.10305 -0.03457 3.12130 -3.04554 0.07497 0.00464 3.12514 3.01737 -0.10889 -0.00820 -3.13446 1.94148 -0.20269 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0.00001 -0.00019 -0.00017 -0.00019 -0.00013 -0.00011 -0.00013 -0.00020 -0.00020 -0.00019 -0.00020 -0.00020 -0.00019 -0.00017 -0.00017 -0.00017 -0.00003 0.00000 -0.00006 -0.00003 -0.00007 -0.00004 -0.00005 -0.00002 0.00003 -0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00005 0.00002 0.00001 -0.00001 0.00006 0.00011 -0.00042 -0.00031 0.00002 0.00004 0.00001 0.00005 0.00007 0.00001 0.00002 -0.00005 0.00001 0.00006 -0.00002 0.00001 -0.00003 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00017 -0.00002 0.00002 0.00001 0.00018 0.00001 -0.00003 -0.00008 0.00011 -0.00007 0.00009 -0.00012 0.00000 0.00002 0.00007 -0.00007 0.00000 -0.00011 0.00011 -0.00002 -0.00007 0.00006 0.00000 -0.00015 0.00013 0.00002 0.00011 -0.00011 0.00001 0.00010 -0.00004 -0.00007 -0.00009 0.00001 -0.00001 0.00004 0.00005 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00006 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00004 -0.00051 -0.00037 -0.00039 -0.00060 -0.00046 -0.00049 -0.00048 -0.00034 -0.00037 0.00064 0.00043 0.00064 0.00044 0.00053 0.00032 0.00036 0.00041 0.00043 0.00049 0.00054 0.00056 -0.00080 -0.00078 -0.00077 -0.00090 -0.00088 -0.00086 -0.00031 -0.00027 -0.00030 -0.00023 -0.00019 -0.00022 0.00042 0.00044 0.00032 0.00033 0.00023 0.00024 0.00013 0.00009 0.00006 0.00001 0.00005 -0.00002 0.00013 0.00006 0.00028 0.00016 0.00019 0.00007 -0.00031 -0.00028 -0.00009 -0.00005 0.00027 0.00026 0.00005 0.00004 -0.00015 -0.00008 -0.00016 -0.00009 0.00006 0.00002 0.00008 0.00004 0.00005 0.00001 0.00000 -0.00004 0.00013 0.00014 0.00005 0.00006 -0.00029 -0.00029 -0.00029 -0.00018 -0.00018 -0.00017 -0.00048 -0.00055 -0.00050 -0.00049 -0.00057 -0.00052 -0.00045 -0.00052 -0.00047 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00002 0.00007 0.00006 0.00003 0.00010 0.00008 0.00002 0.00003 0.00000 0.00002 -0.00006 -0.00004 -0.00004 -0.00002 -0.00003 -0.00005 -0.00008 -0.00010 3.10026 3.09773 3.75543 3.61243 2.80763 2.79557 2.80310 2.81336 2.10594 2.08192 2.84116 2.85094 2.57065 2.67321 2.65389 2.70246 2.67992 2.68405 2.67177 2.85374 2.08086 2.94541 2.08785 2.09662 2.67076 2.06981 2.66838 2.07143 2.67072 2.07033 2.67367 2.07062 2.09006 2.11195 2.67231 2.06906 2.67088 2.06981 2.07009 2.07028 2.08694 2.11265 2.08798 2.08724 2.11047 2.08419 2.06865 1.84858 1.88077 1.91029 1.85013 1.90112 1.95990 1.97218 1.96223 2.00758 1.75001 1.74557 1.96496 1.99287 1.97875 1.97134 2.12207 2.18977 2.11782 1.99718 2.16233 2.08405 2.11020 2.08601 2.12846 2.11896 2.03199 2.09175 2.10439 2.08121 2.21700 2.04620 2.01630 1.93350 1.93971 1.91267 1.92316 1.87974 1.87308 2.06547 2.08750 2.13022 2.10692 2.08049 2.09569 2.11350 2.06791 2.10158 2.10841 2.07900 2.09567 1.97329 1.88685 1.93769 1.89540 1.90360 1.86327 2.08888 2.09220 2.10208 2.08956 2.09512 2.09850 2.10351 2.08744 2.09208 2.09345 2.09272 2.09684 1.92330 1.97015 1.91609 1.88562 1.88070 1.88540 1.90907 1.97431 1.91198 1.88552 1.86952 1.91040 2.47497 0.36281 -1.66516 -1.55928 2.61175 0.58377 0.45624 -1.65591 2.59930 -1.39120 1.63866 2.66066 -0.59267 0.60670 -2.64663 -1.45708 2.72718 0.68890 2.58406 0.48514 -1.55314 0.95852 -1.15137 3.02730 -3.07740 1.09589 -1.00863 -3.12246 1.05823 -1.07819 0.91990 -1.18260 2.96416 -1.18406 2.04021 0.80618 -2.25274 3.09487 0.03595 -1.15920 1.88584 1.98648 -1.25168 1.38292 -1.64203 -1.76294 1.49530 -3.05704 -0.01225 0.08917 3.13396 -0.24570 2.98791 3.01850 -0.03108 -3.00037 0.14221 0.02625 -3.11436 0.23301 -3.02367 -2.99010 0.03640 3.02433 -0.10303 -0.03449 3.12134 -3.04549 0.07498 0.00463 3.12510 3.01750 -0.10875 -0.00815 -3.13440 1.94119 -0.20299 -2.27029 -1.10503 3.03398 0.96668 -1.30712 0.78692 2.81129 0.84662 2.94066 -1.31816 2.88453 -1.30462 0.71975 0.00557 3.13888 -3.13703 -0.00372 0.00379 -3.13782 3.13102 -0.01059 0.02551 -3.13573 -3.09455 0.02740 -0.02263 3.13837 3.10346 -0.01872 -0.03069 3.13061 3.11924 -0.00265 0.02483 -3.13622 -3.11674 0.00539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.002395 0.000498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.682351e-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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 2 3 5 7 17 22 23 8 24 25 9 10 11 9 13 10 14 15 16 12 26 17 27 28 18 29 19 30 20 31 21 32 33 34 20 35 21 36 37 38 39 40 41 42 43 44 1.6406 1.6392 1.9875 1.9118 1.4857 1.4793 1.4833 1.4887 1.1144 1.1017 1.5035 1.5087 1.3603 1.4146 1.4044 1.4301 1.4182 1.4204 1.4138 1.5101 1.1011 1.5586 1.1048 1.1095 1.4133 1.0953 1.412 1.0962 1.4133 1.0956 1.4148 1.0957 1.106 1.1176 1.4141 1.0949 1.4134 1.0953 1.0954 1.0955 1.1044 1.118 1.1049 1.1045 1.1168 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 17 17 22 1 1 1 8 8 24 9 9 10 1 1 9 5 5 10 6 6 7 6 6 8 6 6 12 11 11 11 17 17 27 7 7 18 8 8 19 9 9 20 10 10 21 4 4 4 12 12 33 13 13 20 14 14 21 15 15 18 16 16 19 4 4 4 39 39 40 4 4 4 42 42 43 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 5 7 5 7 7 22 23 23 8 24 25 24 25 25 10 11 11 9 13 13 10 14 14 7 15 15 8 16 16 12 26 26 17 27 28 27 28 28 18 29 29 19 30 30 20 31 31 21 32 32 12 33 34 33 34 34 20 35 35 21 36 36 18 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.5246 105.9255 107.7618 109.4504 106.0043 108.9156 112.2935 112.9996 112.4321 115.0197 100.2725 100.009 112.5912 114.183 113.3728 112.9454 121.5894 125.4647 121.3486 114.4241 123.8933 119.4109 120.9017 119.5193 121.9604 121.4004 116.4234 119.8425 120.579 119.2443 127.0189 117.2409 115.5295 110.7861 111.1364 109.5887 110.1868 107.698 107.3196 118.3431 119.6071 122.0498 120.718 119.2035 120.0735 121.0955 118.4817 120.4118 120.804 119.1171 120.073 113.0612 108.1117 111.0225 108.5989 109.0645 106.7562 119.6832 119.8748 120.4403 119.7226 120.0417 120.2357 120.5217 119.6009 119.8679 119.9461 119.9046 120.14 110.1972 112.8824 109.7831 108.0383 107.7547 108.0254 109.3814 113.1218 109.5481 108.0331 107.115 109.4554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2 2 2 3 3 3 7 7 7 2 2 3 3 5 5 22 22 22 23 23 23 17 17 17 23 23 23 17 17 17 22 22 22 1 1 24 24 25 25 10 10 11 11 9 9 11 11 9 9 10 10 1 1 13 13 1 1 9 9 5 5 14 14 5 5 10 10 6 6 7 7 6 6 8 8 6 6 6 26 26 26 11 11 11 27 27 27 28 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 13 13 35 35 14 14 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 24 25 8 24 25 8 24 25 9 13 9 13 9 13 12 33 34 12 33 34 39 40 41 39 40 41 42 43 44 42 43 44 10 14 10 14 10 14 7 15 7 15 8 16 8 16 12 26 12 26 6 15 6 15 18 29 18 29 6 16 6 16 19 30 19 30 20 31 20 31 21 32 21 32 17 27 28 17 27 28 4 33 34 4 33 34 4 33 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 15 37 15 37 16 38 16 141.8347 20.8086 -95.3842 -89.3055 149.6684 33.4757 26.1686 -94.8575 148.9498 -79.7466 93.8634 152.4078 -33.9823 34.7311 -151.659 -83.5054 156.2323 39.4463 148.0279 27.7655 -89.0204 54.9653 -65.9244 173.4954 -176.2705 62.8398 -57.7405 -178.8856 60.6477 -61.7588 52.7196 -67.7471 169.8463 -67.866 116.8703 46.1724 -129.0913 177.3095 2.0458 -66.4248 108.0454 113.8136 -71.7162 79.2329 -94.0799 -101.0164 85.6708 -175.1716 -0.7111 5.0979 179.5585 -14.0594 171.2103 172.9527 -1.7775 -171.9242 8.1332 1.5007 -178.4419 13.359 -173.2388 -171.3111 2.0911 173.2778 -5.9042 -1.9809 178.8371 -174.4964 4.2955 0.2656 179.0575 172.8825 -6.2388 -0.4698 -179.5912 111.2389 -11.6136 -130.0613 -63.3034 173.8441 55.3964 -74.865 45.1188 161.1037 48.5362 168.52 -75.4951 165.297 -74.7192 41.2657 0.3189 179.845 -179.74 -0.2138 0.2181 -179.7857 179.393 -0.6108 1.4586 -179.6658 -177.3101 1.5655 -1.2978 179.8135 177.8152 -1.0735 -1.7548 179.3726 178.7218 -0.1509 1.4246 -179.6893 -178.5716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2737999999998 AuxInfo=1/0/N:22,23,19,21,20,18,12,14,16,15,11,13,17,5,8,10,6,9,7,4,2,3,1/E:(1,2)(21,22)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44SO1O1NCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s5;s6s7;s6s8;s6;s11;s7;s8;s9;s10;s4s12;s13;s14;s15s18;s16s19;s4;s4;s5;s5;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452832 0.000000 1.451373 2.520698 0.000000 5.808786 6.099172 7.002303 0.000000 1.768178 2.573170 2.617018 4.621883 0.000000 3.285735 4.338857 4.036085 3.955471 2.886469 0.000000 1.775936 2.579691 2.586961 5.655319 2.912359 2.556636 0.000000 2.671870 3.870077 2.956456 4.827749 1.498601 2.483768 3.362413 0.000000 2.830972 3.744221 3.613328 4.896305 3.261924 1.481207 1.404214 3.290932 0.000000 3.306046 4.578751 3.661614 4.532486 2.519951 1.473962 3.228307 1.403261 2.604217 0.000000 4.370020 5.197450 5.289717 2.925975 3.693235 1.346872 3.631426 3.386949 2.446713 2.400932 0.000000 5.352291 6.191551 6.192006 2.451036 4.238374 2.507535 4.949510 3.700503 3.856818 2.838030 1.495760 0.000000 2.676467 2.996206 3.203235 6.797432 4.165373 3.830577 1.405900 4.709130 2.440705 4.576065 4.808317 6.214185 0.000000 3.634161 4.792595 3.451511 5.832256 2.517234 3.766420 4.574211 1.402364 4.595882 2.419106 4.604702 4.623148 5.834041 0.000000 4.099229 4.857664 4.776718 5.542824 4.668438 2.475825 2.407232 4.625190 1.411621 3.719559 2.997841 4.450747 2.771560 5.884878 0.000000 4.551971 5.900851 4.602828 5.338601 3.806550 2.499224 4.374716 2.430103 3.613689 1.402505 3.139960 3.191058 5.615420 2.787750 4.425639 0.000000 6.278991 6.849293 7.310428 1.458543 5.109787 3.724179 5.901716 4.894537 4.869781 4.245834 2.491918 1.528203 7.085176 5.826159 5.341232 4.707448 0.000000 4.000808 4.314625 4.486474 7.255603 5.331059 4.308272 2.430863 5.712993 2.829935 5.283110 5.098969 6.581611 1.391833 6.885787 2.409307 6.161475 7.396232 0.000000 4.792428 6.064093 4.436634 6.473816 3.802141 4.269694 5.440120 2.429972 5.230231 2.795777 5.025670 4.844955 6.676108 1.395208 6.350335 2.412947 6.166742 7.576010 0.000000 4.563566 5.092320 5.138485 6.700626 5.535460 3.778528 2.795072 5.677965 2.452708 4.934158 4.349749 5.822385 2.402743 6.906816 1.396279 5.654361 6.622507 1.387512 7.433730 0.000000 5.169416 6.534146 4.931391 6.257560 4.304764 3.777189 5.357816 2.806178 4.830191 2.424576 4.426463 4.229190 6.582056 2.414733 5.728436 1.394104 5.669590 7.258045 1.392363 6.885188 0.000000 5.413371 5.707195 6.508611 1.463741 3.935199 4.131451 5.704357 4.178578 5.180491 4.271965 3.465955 2.852939 6.954458 4.963898 6.124690 5.118543 2.402561 7.661408 5.704895 7.298600 5.772842 0.000000 7.058764 7.151228 8.322828 1.463908 5.915640 5.358575 6.899138 6.245652 6.179237 5.996247 4.264392 3.758536 7.934575 7.209493 6.691582 6.772768 2.402626 8.316800 7.861968 7.750966 7.665585 2.402629 0.000000 2.357305 2.781455 3.525395 3.662475 1.092320 2.738490 3.078437 2.177629 3.195433 2.801983 3.186289 3.716760 4.325346 3.327294 4.513687 4.151237 4.332490 5.361712 4.518432 5.438797 4.847262 3.075505 4.897163 0.000000 2.334400 2.768071 2.925298 5.174165 1.095656 3.959410 3.828499 2.150412 4.335421 3.422769 4.685404 5.045039 4.951868 2.616190 5.740017 4.575489 5.799113 6.209430 4.006313 6.540137 4.805272 4.236007 6.360429 1.760220 0.000000 4.849865 5.476464 5.893974 2.966102 4.407902 2.110852 3.852523 4.342081 2.644977 3.407357 1.088543 2.207976 4.812259 5.624495 2.777948 4.149527 2.636427 4.876356 6.097792 4.005755 5.475820 3.874781 4.070308 3.759718 5.404502 0.000000 5.154275 6.050556 5.875300 2.782342 3.792498 2.749617 5.098940 3.100042 4.201548 2.516748 2.197940 1.092544 6.457102 3.801117 5.046327 2.822586 2.169005 7.017375 4.008569 6.412232 3.582341 2.592953 4.125620 3.418702 4.450775 3.111229 0.000000 6.110807 7.069789 6.804494 3.371729 5.094460 3.013348 5.554114 4.322576 4.332328 3.243875 2.101139 1.098672 6.766459 5.103369 4.699560 3.139357 2.121668 6.990648 5.035654 6.082800 4.156198 3.853367 4.518992 4.699723 5.928276 2.693782 1.744677 0.000000 2.774421 2.750867 3.103997 7.531164 4.471472 4.725737 2.174894 5.183193 3.430039 5.298249 5.743955 7.097869 1.087643 6.182096 3.859016 6.368588 7.944754 2.135925 7.116649 3.378699 7.198550 7.556861 8.634771 4.738316 5.063681 5.789587 7.244395 7.710413 0.000000 3.822122 4.767305 3.547367 6.367632 2.732700 4.646670 5.095977 2.165818 5.348430 3.409798 5.473222 5.480962 6.276040 1.087195 6.697408 3.874817 6.548577 7.449349 2.144905 7.630364 3.392933 5.327779 7.666741 3.606982 2.378039 6.451561 4.610138 6.052762 6.456792 0.000000 5.002076 5.814481 5.667742 5.420110 5.302489 2.681656 3.406073 5.062784 2.178707 3.938829 2.812756 4.124377 3.859799 6.281871 1.089064 4.397346 4.969346 3.379174 6.574853 2.131793 5.760179 6.169516 6.515843 5.063549 6.396147 2.468400 4.872318 4.161882 4.946930 7.187371 0.000000 5.287406 6.617710 5.390297 5.546695 4.687842 2.730166 4.770769 3.420612 3.772507 2.170279 3.125952 3.185306 5.906499 3.875243 4.248162 1.087625 4.684551 6.214422 3.391876 5.493286 2.144252 5.585501 6.925026 4.896991 5.543868 3.995890 3.121512 2.801071 6.767738 4.962212 3.976803 0.000000 6.813770 7.349726 7.880350 2.102994 5.854110 4.074146 6.171305 5.669113 5.029420 4.854451 2.731814 2.155883 7.224229 6.692762 5.211020 5.267348 1.098151 7.332445 6.993594 6.421371 6.355837 3.358803 2.641760 5.050465 6.633304 2.473271 3.063896 2.414844 8.148279 7.470410 4.683939 5.049380 0.000000 7.119681 7.723695 8.076407 2.121819 5.794512 4.592794 6.870400 5.450182 5.846692 4.863531 3.434197 2.154437 8.101408 6.179791 6.346536 5.116595 1.098118 8.446187 6.377826 7.658233 5.888888 2.699223 2.672062 5.078198 6.373270 3.687491 2.458673 2.438159 8.946330 6.870046 5.922432 5.086091 1.763379 0.000000 4.826272 4.958761 5.201934 8.239426 6.281849 5.393759 3.414324 6.725731 3.915610 6.345358 6.159207 7.647801 2.152467 7.856573 3.395788 7.195434 8.417386 1.085685 8.553094 2.149427 8.257638 8.669045 9.235905 6.331089 7.095559 5.872019 8.100261 8.042838 2.454959 8.367843 4.272372 7.227930 8.303961 9.479070 0.000000 5.642875 6.863403 5.130260 7.377571 4.669936 5.355763 6.422383 3.412238 6.289586 3.881858 6.086855 5.804134 7.612501 2.153888 7.404923 3.397387 7.072757 8.547140 1.086083 8.454633 2.151830 6.504886 8.721990 5.431544 4.683346 7.165027 4.906412 5.945663 7.975646 2.464985 7.629916 4.286200 7.936238 7.177619 9.493877 0.000000 5.648907 6.138037 6.186090 7.354225 6.591012 4.630695 3.880923 6.672691 3.431433 5.821728 5.029880 6.455818 3.389414 7.889280 2.155042 6.407729 7.176330 2.148854 8.326347 1.085910 7.664973 8.092510 8.312920 6.448970 7.608825 4.547650 7.148940 6.594742 4.274716 8.654299 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5.438549 8.627608 5.915331 1.104908 2.700407 2.710686 3.332153 5.584849 3.765517 5.053292 7.844244 4.476494 7.741753 6.310790 4.205119 3.667069 9.679691 6.084703 9.617130 6.828439 1.784558 1.798651 0.000000 4.312450 3.533320 5.366438 2.123126 3.594506 5.187477 5.766884 4.824781 5.943857 5.418181 4.871792 4.596876 6.908930 5.731177 7.258326 6.676003 3.422307 8.060229 6.936092 8.201346 7.341108 2.656802 1.104525 2.731617 3.603875 5.179376 4.788183 5.512777 7.044609 5.703189 7.681798 7.315700 3.561330 3.936632 8.982731 7.726742 9.210828 8.365237 3.663756 3.063707 2.419629 0.000000 5.573509 4.587968 6.856243 2.179123 4.896876 5.647184 6.672187 5.900532 6.544070 6.129295 4.899339 4.306679 7.860101 6.917992 7.692156 7.274483 2.794679 8.828372 7.951899 8.741431 8.101869 2.836029 1.116805 3.839782 5.163522 5.019758 4.726298 4.939567 8.160432 7.079785 7.914534 7.702771 2.733594 2.922911 9.786299 8.804473 9.650051 9.043111 3.845221 2.711416 3.191407 1.797486 0.000000 4.036230 2.872167 5.394650 2.124027 3.877949 4.489077 5.061939 5.016658 5.085494 5.203587 3.924274 3.914655 6.159580 6.222146 6.233860 6.502023 2.743048 7.131328 7.343104 7.149791 7.458722 3.404269 1.102913 2.892476 4.302680 3.893720 4.494578 4.704168 6.443591 6.446306 6.609661 6.929736 2.351436 3.467627 8.050668 8.283428 8.082768 8.464881 4.231597 3.828139 3.655546 1.775782 1.812232 0.000000 0.2929825 0.2161478 0.1905584 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= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 15332 LenP2D= 48011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.92D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1337.61568337705 -1337.82802872189 -0.212345344840 -1338.03724583761 -0.209217115716 -1336.57184609398 1.465399743632 -1338.13608364767 -1.564237553691 -1338.22504985100 -0.088966203329 -1338.27061147413 -0.045561623130 -1338.27296592953 -0.002354455408 -1338.27333902245 -0.000373092919 -1338.27341298488 -0.000073962429 -1338.27341531588 -0.000002331000 -1338.27343809310 -0.000022777213 -1338.27344342043 -0.000005327334 -1338.27344199608 0.000001424353 -1338.27344371981 -0.000001723730 -1338.27344375089 -0.000000031083 -1338.27344375260 -0.000000001712 -1338.27344375283 -0.000000000226 -1338.27344375290 -0.000000000072 -1338.27344375288 0.000000000023 -1338.27344375 20 1.334968808602e+03 -7.440340396537e+03 2.613769576100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. 2.22474487e+00 -5.43403985e-01 -1.59389804e+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 16 8 8 7 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 0.075763263 -0.048876186 -0.073253361 -0.039301693 -0.090993134 0.161894900 -0.099669257 0.154632286 -0.036436582 -0.003999898 -0.003488263 0.005808471 0.056845892 0.017004683 -0.010591908 -0.001492415 -0.006170345 0.004913360 -0.003641730 -0.027341430 -0.032925707 0.006042498 0.007682599 0.007591662 0.004035175 0.007937456 -0.009379598 -0.012831966 0.000255339 -0.000923809 0.008924069 -0.003907041 -0.001837848 0.009296857 -0.011223900 -0.014930106 -0.004670582 0.005500411 0.009816195 -0.000201121 0.003008845 0.007833768 0.001116376 -0.007443113 -0.006100375 -0.000223043 -0.002911679 -0.005713912 -0.008467397 0.001353763 -0.005530623 -0.012956104 -0.002090650 0.004835576 0.001306956 0.011923393 0.004306703 0.006576350 -0.006379909 -0.010231909 0.003355245 0.004726000 -0.010597827 -0.005006764 -0.003070882 0.014276487 -0.007203207 -0.008580992 0.003505451 0.000162245 -0.007619623 -0.001037271 -0.006380693 0.001306402 0.004922638 0.000604833 -0.006630103 0.001677555 -0.004402633 0.004482545 0.002411646 0.004067911 0.003629773 -0.008328345 -0.000525464 0.002419546 0.005978402 -0.001524521 0.001339149 0.005961158 0.005605563 0.002822962 -0.001459863 -0.000662453 -0.005110455 -0.003398496 -0.000776997 -0.006308299 -0.001284566 0.014327495 0.005836257 -0.002333884 -0.005916965 -0.001836580 0.001112131 0.000575017 0.006294170 0.000798056 -0.000969094 -0.004067533 -0.004888215 0.001399447 0.003365690 -0.005381884 -0.005263509 0.004100057 -0.005971271 0.012144529 0.008708482 -0.001154498 0.001032070 -0.003932865 0.005210737 -0.001240374 0.000121176 0.005807142 0.014556030 0.003443356 0.000054670 -0.000409941 -0.003911360 -0.005024854 0.161894900 0.026746551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1338.36547356872 -1338.36548701452 -0.000013445802 -1338.36548430815 0.000002706373 -1338.36548725223 -0.000002944080 -1338.36548733294 -0.000000080712 -1338.36548734773 -0.000000014789 -1338.36548735017 -0.000000002444 -1338.36548735055 -0.000000000382 -1338.36548735065 -0.000000000091 -1338.36548735 9 1.332495128816e+03 -7.408572238473e+03 2.600103694543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.264044 -18.737189 -18.735888 -14.000133 -9.949047 -9.942700 -9.933621 -9.932669 -9.932197 -9.930298 -9.927535 -9.924969 -9.924479 -9.924163 -9.923198 -9.920798 -9.920766 -9.919424 -9.919359 -9.917851 -9.917400 -9.909386 -9.906889 -7.856207 -5.875944 -5.874379 -5.873143 -0.938533 -0.845604 -0.841453 -0.811121 -0.795119 -0.750383 -0.726170 -0.708159 -0.702051 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74105 1.22734 0.97841 1.00467 1.12646 0.67485 1.79730 1.79696 1.79656 0.20928 0.20881 0.20951 0.70114 0.70206 0.69028 0.45172 0.38856 0.46419 1.13286 0.85894 0.97493 1.02127 1.15848 0.91009 1.19081 0.47332 0.34492 0.49520 1.13286 0.85894 0.97590 1.01830 1.03458 1.13879 1.08882 0.40925 0.46628 0.43550 1.15940 0.83095 0.82956 0.73828 1.17037 0.93840 0.89745 0.39346 0.10039 0.08075 1.17437 0.81375 0.71334 0.96241 0.81426 0.89025 0.92854 0.17443 0.23854 0.18367 1.17433 0.81383 0.74484 0.46794 0.90050 0.89088 0.81302 -0.05938 -0.15366 0.26750 1.17446 0.81362 0.74107 0.70251 0.90332 0.83346 0.82265 0.03968 0.24842 -0.03039 1.17436 0.81384 0.75123 0.41964 0.78775 0.91173 0.89706 0.20930 -0.13843 -0.23236 1.17438 0.81374 0.75397 0.45566 0.90532 0.78276 0.90335 -0.07210 0.17067 -0.26165 1.17437 0.81367 0.75058 0.49827 0.77000 0.90129 0.91979 0.22671 -0.13124 -0.15381 1.17447 0.81395 0.75542 0.53495 0.90267 0.92649 0.74281 0.00415 0.16438 0.23130 1.17427 0.81413 0.72404 0.66746 0.86364 0.92480 0.88717 0.10351 0.17881 0.11686 1.17439 0.81400 0.75672 0.54937 0.90104 0.75600 0.95558 0.02455 0.19076 0.12834 1.17440 0.81398 0.75404 0.56127 0.75011 0.91392 0.94185 0.24453 0.08173 0.18429 1.17441 0.81399 0.75444 0.55283 0.91048 0.77512 0.92143 0.06827 0.22583 0.18471 1.17439 0.81396 0.75254 0.55741 0.75832 0.91676 0.93726 0.24521 0.04400 0.20188 1.17438 0.81421 0.73336 0.63379 0.91609 0.89692 0.80077 0.17366 0.15161 0.02972 1.17442 0.81415 0.75552 0.54546 0.93387 0.76943 0.89958 0.14990 0.22890 -0.03884 1.17441 0.81415 0.75514 0.53722 0.75329 0.94100 0.91104 0.24102 0.14090 -0.03693 1.17443 0.81413 0.75776 0.52003 0.90862 0.76256 0.92876 0.02875 0.23030 0.09574 1.17442 0.81413 0.75594 0.53014 0.74835 0.92237 0.93043 0.24276 0.04499 0.07269 1.17430 0.81434 0.73404 0.68804 0.88047 0.84936 0.94468 0.17430 0.13217 0.22564 1.17430 0.81434 0.73435 0.69073 0.94550 0.88270 0.84604 0.20940 0.17769 0.13990 0.48349 0.13490 0.50621 0.20513 0.51404 0.24239 0.51234 0.26053 0.50955 0.29483 0.50583 0.19928 0.51494 0.23668 0.51412 0.23561 0.51527 0.23844 0.51551 0.27048 0.51252 0.28993 0.51423 0.24466 0.51523 0.25047 0.51494 0.25192 0.51538 0.25194 0.51418 0.25863 0.50885 0.29051 0.51332 0.26153 0.51260 0.26991 0.51013 0.29884 0.50986 0.22351 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 S O O N 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 0.830822 -0.560817 -0.559226 -0.139012 -0.893552 0.140201 -0.248812 0.405882 0.373897 0.230363 -0.250597 -0.454682 -0.250730 -0.420115 -0.381527 -0.401710 -0.324510 -0.232381 -0.231243 -0.221088 -0.236223 -0.617334 -0.614938 0.381608 0.288662 0.243568 0.227136 0.195622 0.294898 0.248372 0.250265 0.246293 0.214013 0.197548 0.241107 0.234300 0.233134 0.232682 0.227192 0.200637 0.225154 0.217488 0.191023 0.266628 0.00000 1.41236210e+00 7.15652457e-01 -2.26341329e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5899 1.8190 -5.7530 7.0209 -130.1791 -139.3727 -148.2196 2.0067 13.4447 9.6758 9.0780 -0.1155 -8.9625 2.0067 13.4447 9.6758 -73.9255 145.9331 -118.4727 -10.1125 -22.9762 -35.2490 11.5633 49.2942 -41.4411 -7.1641 -4103.5547 -2527.4382 -2377.9536 -23.3169 -159.0485 -160.0558 181.7561 -98.4507 225.8213 -1181.1521 -1138.3858 -819.4286 85.9928 -69.5965 -11.6984 0 -1338.3654874 9.264E-9 1.515E-5 6.7492731,-0.0858999,-6.6633732,1.4919421,9.9958405,7.1937003 C01 [X(C19H21N1O2S1)] 1.4123621 0.7156525 -2.2634133 @ 0.000027894 0.000027607 -0.000106190 0.000014097 -0.000027391 0.000009703 -0.000031894 0.000014488 0.000032148 -0.000014253 -0.000007060 -0.000004753 -0.000048538 -0.000027695 0.000013205 -0.000014754 0.000034686 0.000003129 0.000012329 0.000006879 0.000060635 0.000001485 0.000026109 0.000003399 0.000014051 -0.000013561 -0.000028392 0.000000598 -0.000026492 0.000018672 0.000009943 0.000005853 -0.000004621 0.000013545 0.000000382 0.000004106 0.000001886 -0.000002558 -0.000009312 0.000001871 -0.000006175 -0.000002306 0.000001781 -0.000000927 0.000008393 0.000004103 -0.000004071 -0.000011237 -0.000000201 -0.000001673 -0.000006269 0.000004120 -0.000003626 -0.000013968 -0.000005467 -0.000002852 -0.000004740 -0.000001306 -0.000003357 -0.000000484 0.000001447 0.000001456 0.000005401 0.000004140 0.000017550 0.000007244 0.000006014 -0.000004770 0.000004800 0.000002215 -0.000010851 -0.000006100 -0.000003679 0.000001595 0.000003252 0.000003935 -0.000000612 -0.000003776 -0.000000300 0.000001764 0.000003245 0.000002385 0.000003522 0.000003265 0.000000756 -0.000001958 -0.000005722 -0.000004008 -0.000001816 0.000001023 0.000002685 0.000001217 -0.000003123 0.000000787 0.000000876 0.000001720 -0.000001752 0.000004135 0.000005927 -0.000001577 0.000001432 0.000006419 0.000002639 -0.000002896 -0.000006325 -0.000000959 -0.000001054 0.000002010 0.000004367 -0.000001057 -0.000004627 -0.000000901 0.000000496 0.000001931 0.000003314 -0.000003887 0.000003265 -0.000004225 0.000000966 0.000008268 -0.000004896 0.000000674 0.000003384 -0.000004507 -0.000003138 0.000001387 0.000002270 0.000003502 0.000002112 -0.000001440 0.000004288 0.000003900 306.2737999999998 AuxInfo=1/0/N:22,23,19,21,20,18,12,14,16,15,11,13,17,5,8,10,6,9,7,4,2,3,1/E:(1,2)(21,22)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44SO1O1NCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s5;s6s7;s6s8;s6;s11;s7;s8;s9;s10;s4s12;s13;s14;s15s18;s16s19;s4;s4;s5;s5;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000036405 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2737999999998 0 1 AuxInfo=1/0/N:22,23,19,21,20,18,12,14,16,15,11,13,17,5,8,10,6,9,7,4,2,3,1/E:(1,2)(21,22)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44SO1O1NCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s5;s6s7;s6s8;s6;s11;s7;s8;s9;s10;s4s12;s13;s14;s15s18;s16s19;s4;s4;s5;s5;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23450.inp" -scrdir="/scratch/" chk=000036405-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 000036405 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000164 0.000052 0.084694 0.022676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.899800e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2137.6078776926 280 648 280 87 87 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 44 44 44 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 0 0 0 0 306.2737999999998 AuxInfo=1/0/N:22,23,19,21,20,18,12,14,16,15,11,13,17,5,8,10,6,9,7,4,2,3,1/E:(1,2)(21,22)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44SO1O1NCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s5;s6s7;s6s8;s6;s11;s7;s8;s9;s10;s4s12;s13;s14;s15s18;s16s19;s4;s4;s5;s5;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640555 0.000000 1.639187 2.818992 0.000000 4.331742 3.928756 5.739133 0.000000 1.987511 2.903611 2.967631 3.212816 0.000000 3.244115 3.842835 4.652018 3.747352 2.927648 0.000000 1.911781 2.874004 2.840750 5.202552 3.173111 2.552041 0.000000 2.944375 4.130801 3.763346 3.899942 1.488740 2.543321 3.344963 0.000000 2.910281 3.624832 4.113864 4.881055 3.478271 1.503463 1.414566 3.269555 0.000000 3.506475 4.516108 4.602651 4.021962 2.520407 1.508680 3.178785 1.430077 2.510992 0.000000 4.034350 4.119259 5.602595 3.165121 3.630555 1.360325 3.563170 3.514119 2.500710 2.551096 0.000000 4.999902 4.969042 6.554819 2.539870 4.072229 2.569947 4.911570 3.939872 3.939188 3.146826 1.510128 0.000000 2.801344 3.647324 3.073430 6.541617 4.386524 3.859905 1.404386 4.557457 2.487758 4.439691 4.839808 6.251779 0.000000 4.006820 5.324596 4.365443 4.949875 2.529056 3.836695 4.462928 1.418170 4.481420 2.460665 4.819239 5.066057 5.490320 0.000000 4.199689 4.814207 5.227229 6.083695 4.882864 2.550110 2.409694 4.506765 1.420365 3.530124 3.266407 4.719745 2.832027 5.586538 0.000000 4.827629 5.913076 5.753365 5.111607 3.809767 2.538761 4.238366 2.453485 3.399593 1.413838 3.407205 3.788294 5.325551 2.819901 3.989990 0.000000 5.069583 4.620768 6.628458 1.485725 4.171813 3.571741 5.451119 4.536579 4.783464 4.167688 2.525955 1.558642 6.783986 5.680906 5.735095 5.063835 0.000000 4.132526 4.838379 4.470187 7.468826 5.560826 4.364390 2.419564 5.503160 2.865200 5.073163 5.263017 6.753450 1.413297 6.413966 2.455021 5.704685 7.470099 0.000000 5.205309 6.552078 5.570020 5.872641 3.823451 4.346535 5.270242 2.459854 5.032082 2.844562 5.320998 5.487705 6.227416 1.412040 5.884518 2.448644 6.367965 6.921375 0.000000 4.679890 5.311478 5.373603 7.263155 5.759526 3.848255 2.780335 5.482132 2.467434 4.702554 4.608850 6.091932 2.444715 6.458628 1.413269 5.135135 7.006559 1.414142 6.776136 0.000000 5.546264 6.801133 6.174798 5.933479 4.321149 3.839349 5.182290 2.837229 4.592143 2.459573 4.738770 4.936012 6.163544 2.443455 5.198744 1.414843 6.092962 6.612228 1.413376 6.191104 0.000000 5.217295 5.082098 6.425361 1.479327 3.647275 4.605942 6.203920 4.099701 5.881492 4.421904 4.180860 3.247781 7.569338 4.780508 7.107689 5.282648 2.462380 8.541254 5.592192 8.333434 5.803467 0.000000 4.472819 3.592181 5.769886 1.483333 3.811022 4.730823 5.622485 4.879409 5.573493 5.178562 4.162526 3.795167 6.822542 5.942264 6.791934 6.400303 2.475851 7.840246 7.034591 7.814976 7.226377 2.462386 0.000000 2.445809 2.721694 3.739147 2.125979 1.114379 2.811711 3.561262 2.175506 3.622006 2.773989 3.080965 3.304216 4.869726 3.333931 5.014743 4.104295 3.137422 5.970364 4.507031 6.022984 4.810925 2.790770 2.764597 0.000000 2.434146 3.301427 2.862383 3.749372 1.101697 4.023979 3.955101 2.184916 4.479621 3.470607 4.705459 5.020571 4.995917 2.677063 5.874355 4.632807 4.934969 6.272996 4.082655 6.638893 4.880202 3.924642 4.118891 1.851938 0.000000 4.320352 4.096129 5.913947 3.675740 4.349209 2.105772 3.687743 4.436119 2.669049 3.518548 1.101140 2.219528 4.798147 5.793302 3.163474 4.369905 2.872328 5.079559 6.343491 4.380131 5.741291 4.894165 4.371706 3.749104 5.404525 0.000000 5.146762 5.389962 6.575208 2.725188 3.855157 2.736499 5.159139 3.448027 4.232857 2.735627 2.168969 1.104844 6.533541 4.356090 5.085960 3.168649 2.199669 7.097041 4.643031 6.472792 4.122344 2.945645 4.168836 3.243917 4.725614 3.124814 0.000000 6.004369 5.910891 7.576050 3.452685 5.165945 3.321104 5.710433 4.928329 4.586702 3.968607 2.152883 1.109486 6.983877 5.992996 5.096115 4.336923 2.170653 7.309614 6.241720 6.475353 5.503818 4.064538 4.614759 4.411099 6.125212 2.540497 1.783673 0.000000 2.853191 3.683309 2.573359 6.990848 4.625719 4.714958 2.166075 4.988965 3.463779 5.149725 5.693806 7.038374 1.095295 5.797459 3.926735 6.097106 7.416023 2.199992 6.653053 3.451714 6.794515 7.977691 7.110207 5.203490 5.014700 5.673176 7.286078 7.846271 0.000000 4.180292 5.477440 4.223405 5.302894 2.738777 4.711253 4.991764 2.174792 5.257885 3.450800 5.656302 5.858763 5.921830 1.096156 6.434188 3.916042 6.253069 6.979273 2.178685 7.205243 3.438264 5.015678 6.111311 3.625285 2.423117 6.589828 5.169602 6.843204 6.037509 0.000000 5.072647 5.603387 6.204999 6.256812 5.465591 2.746163 3.404152 4.931329 2.168380 3.723064 3.175042 4.485224 3.927307 5.977145 1.095574 3.905045 5.675759 3.448338 6.088070 2.182931 5.181598 7.226066 7.099797 5.477547 6.514021 3.061996 4.862382 4.638020 5.021869 6.923730 0.000000 5.507113 6.462428 6.535419 5.583061 4.685554 2.738622 4.622399 3.444089 3.527419 2.169611 3.378036 3.787366 5.635859 3.915432 3.760497 1.095728 5.242731 5.767392 3.441779 4.949862 2.180850 5.859062 6.896708 4.836743 5.595185 4.215791 3.312305 4.070831 6.529069 5.011544 3.388410 0.000000 5.070614 4.331736 6.671690 2.110048 4.595700 3.796304 5.363194 5.128959 4.746664 4.711702 2.644389 2.179965 6.593532 6.392948 5.599577 5.701519 1.106011 7.219138 7.152584 6.773616 6.846558 3.365674 2.496628 3.553244 5.384305 2.545106 3.092076 2.586225 7.219668 6.953926 5.579144 5.801343 0.000000 6.148654 5.666107 7.678367 2.155860 5.112958 4.558757 6.556204 5.403263 5.833109 5.030763 3.461300 2.194617 7.893671 6.419435 6.713746 5.757450 1.117602 8.547549 7.004032 8.017649 6.699211 2.597757 2.997702 4.080138 5.790037 3.776873 2.637268 2.380446 8.532842 6.971202 6.543897 5.872768 1.784662 0.000000 4.972161 5.632066 5.049588 8.507020 6.515759 5.458579 3.415973 6.487362 3.960070 6.121563 6.343815 7.839545 2.176642 7.312763 3.448049 6.697016 8.529787 1.094900 7.797628 2.183463 7.525702 9.590207 8.802683 6.971851 7.145503 6.107728 8.191563 8.376121 2.539988 7.813647 4.354606 6.745679 8.234841 9.610181 0.000000 6.088077 7.476097 6.249395 6.776534 4.702582 5.440633 6.231409 3.450436 6.075889 3.939801 6.406660 6.501759 7.094940 2.177633 6.886051 3.442847 7.339490 7.787159 1.095296 7.700643 2.180913 6.339699 7.911581 5.431909 4.770719 7.436125 5.599796 7.230780 7.436060 2.509695 7.090124 4.349108 8.166454 7.913326 8.599782 0.000000 5.773518 6.347347 6.430036 8.188265 6.819955 4.721574 3.875748 6.460158 3.453758 5.574964 5.366239 6.811771 3.437410 7.387098 2.174115 5.824416 7.802719 2.177780 7.572233 1.095446 6.863874 9.263955 8.766230 7.055975 7.715198 5.056023 7.218119 7.053989 4.362722 8.174970 2.509108 5.474387 7.534814 8.764319 2.514405 8.464990 0.000000 6.603936 7.863266 7.192270 6.868801 5.415957 4.714017 6.101456 3.932751 5.422856 3.448583 5.533862 5.659015 6.998428 3.437943 5.824601 2.178888 6.910109 7.297300 2.180095 6.771173 1.095545 6.666708 8.212411 5.877315 5.956850 6.507840 4.818355 6.069770 7.663785 4.346170 5.667368 2.510172 7.684601 7.426698 8.161435 2.515015 7.315298 0.000000 5.439905 5.578917 6.641900 2.129818 3.701293 4.308270 6.188762 3.730696 5.704189 3.896267 3.971265 2.930519 7.581772 4.276145 6.854259 4.519098 2.684205 8.463055 4.857684 8.141871 4.954419 1.104368 3.417433 3.021905 4.091381 4.847018 2.288644 3.687328 8.079305 4.662090 6.869226 5.070680 3.744661 2.785220 9.534150 5.589696 9.027897 5.735977 0.000000 6.240973 5.934412 7.456725 2.173574 4.745940 5.561352 7.231424 5.206953 6.860710 5.457457 4.955179 3.826649 8.593356 5.835306 8.034589 6.233865 2.816761 9.539846 6.572299 9.285267 6.741525 1.117969 2.793239 3.851415 4.966902 5.566549 3.610378 4.429656 9.005885 6.037266 8.081366 6.726042 3.650812 2.507630 10.591016 7.265898 10.185295 7.533994 1.798363 0.000000 5.013507 4.979779 5.998107 2.125010 3.366066 5.022249 6.265406 3.986856 6.170448 4.654153 4.847806 4.142044 7.573504 4.478720 7.491413 5.576091 3.413533 8.669785 5.438549 8.627608 5.915331 1.104908 2.700406 2.710686 3.332153 5.584849 3.765517 5.053293 7.844244 4.476494 7.741753 6.310791 4.205119 3.667069 9.679690 6.084703 9.617131 6.828440 1.784558 1.798652 0.000000 4.312450 3.533320 5.366438 2.123126 3.594505 5.187477 5.766884 4.824782 5.943857 5.418181 4.871792 4.596876 6.908930 5.731176 7.258326 6.676004 3.422307 8.060230 6.936092 8.201346 7.341108 2.656801 1.104525 2.731617 3.603875 5.179376 4.788182 5.512777 7.044609 5.703189 7.681798 7.315700 3.561330 3.936631 8.982731 7.726742 9.210828 8.365237 3.663756 3.063706 2.419629 0.000000 5.573509 4.587967 6.856243 2.179124 4.896876 5.647184 6.672187 5.900533 6.544070 6.129295 4.899339 4.306679 7.860101 6.917992 7.692157 7.274484 2.794679 8.828372 7.951899 8.741431 8.101870 2.836030 1.116805 3.839782 5.163522 5.019758 4.726298 4.939567 8.160432 7.079785 7.914534 7.702772 2.733595 2.922912 9.786299 8.804473 9.650051 9.043112 3.845221 2.711417 3.191407 1.797485 0.000000 4.036230 2.872166 5.394650 2.124027 3.877948 4.489077 5.061939 5.016659 5.085494 5.203588 3.924274 3.914656 6.159580 6.222146 6.233861 6.502024 2.743048 7.131328 7.343104 7.149791 7.458722 3.404269 1.102913 2.892476 4.302680 3.893720 4.494578 4.704169 6.443591 6.446306 6.609661 6.929736 2.351437 3.467628 8.050668 8.283429 8.082768 8.464881 4.231597 3.828139 3.655546 1.775782 1.812232 0.000000 C19H21NO2S 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 0 306.2737999999998 AuxInfo=1/0/N:22,23,19,21,20,18,12,14,16,15,11,13,17,5,8,10,6,9,7,4,2,3,1/E:(1,2)(21,22)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:44SO1O1NCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s5;s6s7;s6s8;s6;s11;s7;s8;s9;s10;s4s12;s13;s14;s15s18;s16s19;s4;s4;s5;s5;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929825 0.2161478 0.1905584 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= 17020 NPrTT= 85623 LenC2= 15332 LenP2D= 48011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.92D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1337.68970582607 -1337.82544409984 -0.135738273770 -1337.72938165363 0.096062446213 -1336.75468569230 0.974695961331 -1336.75458840461 0.000097287693 -1336.52279675329 0.231791651317 -1335.17666273781 1.346134015480 -1337.37400156867 -2.197338830863 -1337.75584892683 -0.381847358157 -1338.23858816821 -0.482739241383 -1338.32866386693 -0.090075698719 -1338.35270321130 -0.024039344366 -1338.36476930697 -0.012066095668 -1338.36545038736 -0.000681080391 -1338.36553122327 -0.000080835917 -1338.36555363574 -0.000022412461 -1338.36555506929 -0.000001433556 -1338.36555561514 -0.000000545847 -1338.36555565094 -0.000000035805 -1338.36555566764 -0.000000016692 -1338.36555566860 -0.000000000969 -1338.36555566869 -0.000000000089 -1338.36555566871 -0.000000000013 -1338.36555567 23 1.332494769990e+03 -7.408571955477e+03 2.600103752126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 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= 820000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.42D+02 8.51D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.62D+02 3.15D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 7.11D-01 8.49D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 3.18D-04 1.43D-03. 88 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 5.69D-08 2.37D-05. 11 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 7.87D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.37D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 630 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.248 -8.455 240.919 6.711 3.826 231.938 446.095 -7.079 491.489 -14.278 20.731 509.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9597.500S Fri May 5 03:50:31 2017 -88.26405 -18.73718 -18.73588 -14.00015 -9.94904 -9.94270 -9.93362 -9.93267 -9.93221 -9.93030 -9.92755 -9.92497 -9.92448 -9.92416 -9.92319 -9.92079 -9.92076 -9.91942 -9.91936 -9.91787 -9.91740 -9.90939 -9.90689 -7.85621 -5.87594 -5.87438 -5.87314 -0.93853 -0.84560 -0.84146 -0.81112 -0.79512 -0.75038 -0.72617 -0.70816 -0.70205 -0.69105 -0.66314 -0.64796 -0.63978 -0.60296 -0.60241 -0.56780 -0.56021 -0.55320 -0.53237 -0.52372 -0.50508 -0.47130 -0.46188 -0.44409 -0.44230 -0.43206 -0.42633 -0.42178 -0.41161 -0.41043 -0.40632 -0.39984 -0.39400 -0.39091 -0.38678 -0.37561 -0.37212 -0.35800 -0.35268 -0.34593 -0.34418 -0.33959 -0.33269 -0.33073 -0.32561 -0.32062 -0.31913 -0.31578 -0.31268 -0.29722 -0.25518 -0.24941 -0.24759 -0.23486 -0.22694 -0.22234 -0.21316 -0.20742 -0.20469 -0.17168 -0.08463 -0.06650 -0.06064 -0.04672 -0.03422 -0.02974 -0.00214 0.00948 0.03231 0.06733 0.07680 0.08226 0.08866 0.09329 0.10035 0.10417 0.10587 0.11241 0.11519 0.12020 0.12252 0.12458 0.12613 0.13361 0.13507 0.13977 0.15165 0.15495 0.16044 0.16358 0.17205 0.17478 0.18463 0.18673 0.18904 0.19427 0.20107 0.20220 0.21063 0.21905 0.22311 0.22946 0.23560 0.24313 0.24676 0.25080 0.25833 0.26014 0.26321 0.26957 0.27783 0.28950 0.29213 0.30582 0.31263 0.31815 0.32401 0.32726 0.33018 0.33378 0.34035 0.34527 0.34914 0.35174 0.35726 0.36071 0.36213 0.37113 0.37251 0.37471 0.37972 0.38341 0.38731 0.39480 0.39532 0.40375 0.40433 0.40715 0.41721 0.43103 0.43623 0.44083 0.44970 0.45561 0.47080 0.47553 0.48289 0.48775 0.49443 0.50810 0.51880 0.53070 0.54286 0.54700 0.55692 0.57278 0.57793 0.59003 0.59633 0.60221 0.60993 0.61296 0.61887 0.63503 0.64018 0.66059 0.66507 0.66889 0.67620 0.69772 0.72006 0.72810 0.75269 0.75809 0.77364 0.78213 0.79137 0.79568 0.82042 0.84295 0.84508 0.86864 0.88251 0.89859 0.91029 0.91273 0.92517 0.93141 0.94611 0.94908 0.96552 0.97448 0.97849 0.98348 0.99757 1.00699 1.02779 1.03400 1.04682 1.06818 1.08241 1.09543 1.11985 1.12144 1.12656 1.14480 1.14702 1.16726 1.17079 1.19047 1.21113 1.21933 1.24971 1.26336 1.28075 1.29273 1.31474 1.32988 1.35992 1.37633 1.42513 1.43651 1.47029 1.48925 1.54113 1.63316 5.13213 5.15750 5.21932 7.46552 22.27319 22.41668 22.49586 22.51006 22.55057 22.56305 22.56982 22.57704 22.59332 22.59443 22.64128 22.66016 22.66179 22.67597 22.69391 22.70504 22.74969 22.77376 22.79526 31.52415 41.45112 41.47087 191.71745 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 S O O N 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 0.830870 -0.560842 -0.559253 -0.139050 -0.893556 0.140104 -0.248905 0.405953 0.373878 0.230249 -0.250708 -0.454726 -0.250648 -0.420182 -0.381481 -0.401544 -0.324482 -0.232427 -0.231190 -0.221053 -0.236269 -0.617381 -0.614945 0.381627 0.288671 0.243652 0.227177 0.195647 0.294877 0.248364 0.250275 0.246270 0.214011 0.197570 0.241128 0.234269 0.233122 0.232712 0.227204 0.200660 0.225175 0.217504 0.191034 0.266639 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 S O O N C C C C C C C C C C C C C C C C C C C 0.830870 -0.560842 -0.559253 -0.139050 -0.223258 0.140104 -0.248905 0.405953 0.373878 0.230249 -0.007056 -0.031902 0.044229 -0.171818 -0.131206 -0.155274 0.087098 0.008700 0.003079 0.012069 -0.003556 0.035658 0.060232 0.00000 -1.00574277e+00 1.86169797e+00 1.77540515e+00 2.56248449e+02 -8.45504816e+00 2.40918755e+02 6.71084477e+00 3.82610972e+00 2.31938427e+02 -9.9775 -5.6396 0.0009 0.0013 0.0019 2.1953 21.3189 37.6412 53.8626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6901 37.0741 53.8186 62.8526 75.3759 84.5048 90.6318 99.5796 133.7044 155.2468 179.2244 194.5941 203.8224 217.0701 227.3839 232.6881 259.7986 265.9455 282.4132 296.8956 329.6461 339.7772 362.3773 388.4949 392.5457 410.3769 416.9327 439.6998 445.1259 465.6713 509.6731 519.8153 561.1167 585.0918 597.5721 621.1312 648.8727 664.6662 695.6525 724.0268 745.6227 760.4560 768.6114 778.8729 790.4427 829.0351 860.6024 873.9092 877.5590 883.9141 891.5488 903.8727 941.8081 949.2859 958.7981 962.8741 991.5532 994.0050 997.6567 1005.9591 1031.1408 1033.5091 1037.3908 1047.8722 1070.1762 1089.7273 1095.9005 1114.9267 1139.7371 1153.5530 1160.1804 1170.2595 1175.2130 1175.6137 1210.5232 1226.7103 1240.1710 1258.6920 1272.4278 1281.1138 1287.8467 1303.2058 1322.6067 1348.5989 1360.5877 1366.0041 1371.7898 1417.5641 1422.2704 1434.6940 1441.5369 1451.9983 1454.6011 1460.3205 1464.8889 1468.4920 1474.1449 1475.8275 1477.2705 1487.3124 1561.9539 1574.9137 1599.0056 1602.2158 1680.0121 2846.3011 2876.3750 2879.0983 2898.7615 2979.5719 3023.5202 3030.3464 3038.1270 3055.7247 3077.9667 3087.6784 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