Gaussian 09 GINC-KIMIK2030 CBGUSER 000271037 EM64L-G09RevD.01 16-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 380.29929999999973 0 1 AuxInfo=1/0/N:28,26,27,24,25,16,17,13,14,20,23,15,12,19,18,22,21,10,9,5,7,11,4,8,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,25.2,26.1,27.1/rA:44SO1O1N2NN2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;;;;;s8;s1;s12;s12;s4;s13s15;s14s15;s6;s8;s18s19;s7s9s18;s7s10s19;s11;s23;s23;s24;s25;s26s27;s13;s14;s16;s17;s20;s5;s5;s9;s9;s24;s25;s10;s10;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7038.inp" -scrdir="/scratch/" chk=000271037.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 000271037 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 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 23 23 24 24 25 25 26 26 27 27 28 2 3 5 12 6 15 34 35 18 21 22 11 19 21 36 37 22 40 41 23 13 14 16 29 17 30 16 17 31 32 20 21 20 22 33 24 25 26 38 27 39 28 42 28 43 44 1.4495 1.4491 1.7221 1.7224 1.259 1.4442 1.0174 1.0174 1.4056 1.3807 1.3718 1.2567 1.4223 1.3671 1.0139 1.0104 1.3699 1.0097 1.0088 1.4452 1.3992 1.4006 1.395 1.0966 1.3935 1.0967 1.4064 1.4085 1.0899 1.0894 1.4123 1.4502 1.3937 1.4539 1.1013 1.4057 1.4081 1.3968 1.0889 1.3953 1.0904 1.3984 1.0893 1.4 1.0896 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 6 1 1 34 4 21 11 21 21 36 22 22 40 8 1 1 13 12 12 16 12 12 17 4 4 16 13 13 15 14 14 15 6 6 20 8 8 20 18 18 19 7 7 9 7 7 10 11 11 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 4 5 5 5 6 7 8 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 5 12 5 12 12 15 34 35 35 18 22 19 36 37 37 40 41 41 23 13 14 14 16 29 29 17 30 30 16 17 17 15 31 31 15 32 32 20 21 21 20 22 22 19 33 33 9 18 18 10 19 19 24 25 25 26 38 38 27 39 39 28 42 42 28 43 43 27 44 44 121.1021 105.4868 109.5798 105.4923 109.6606 104.0217 117.6104 118.0471 118.0463 108.9993 119.8515 119.2603 118.0388 121.8166 120.231 117.9498 120.8462 120.682 118.4471 117.2732 119.9717 119.8199 120.207 120.2609 120.1312 119.6026 120.3532 120.0105 119.6332 122.2438 116.7016 120.7796 119.2473 120.5791 120.1714 119.1433 120.6824 120.1737 113.5498 128.9034 117.5467 126.3912 115.6047 118.0033 121.5335 118.9374 119.529 114.5479 121.8241 123.6279 115.8108 121.8312 122.358 123.9454 115.343 120.5787 119.3629 120.1601 120.4757 119.271 119.9701 120.7589 120.3033 119.7386 119.9581 120.3759 119.7215 119.9022 120.1063 119.9951 119.8985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 3 3 5 5 15 6 6 4 4 22 22 21 21 19 11 11 36 36 37 37 40 40 41 41 8 8 1 1 14 14 1 1 13 13 12 12 29 29 12 12 30 30 4 4 17 17 4 4 16 16 6 6 21 21 6 6 20 20 8 8 22 22 8 8 20 20 11 11 25 25 11 11 24 24 23 23 38 38 23 23 39 39 24 24 42 42 25 25 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 5 5 5 5 5 5 12 12 12 12 12 12 6 15 15 18 18 21 21 22 22 11 19 19 21 21 21 21 22 22 22 22 23 23 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 34 35 34 35 34 35 13 14 13 14 13 14 18 16 17 20 21 9 18 10 19 23 20 22 7 18 7 18 7 19 7 19 24 25 16 29 16 29 17 30 17 30 15 31 15 31 15 32 15 32 13 31 13 31 14 32 14 32 19 33 19 33 7 9 7 9 18 33 18 33 7 10 7 10 26 38 26 38 27 39 27 39 28 42 28 42 28 43 28 43 27 44 27 44 26 44 26 44 132.0132 -2.5573 2.7386 -131.8319 -112.6702 112.7593 -158.0217 21.5504 -22.8447 156.7274 89.5868 -90.8411 -178.5981 55.1394 -130.8444 -177.8885 2.2525 179.8214 -0.0736 -179.9574 0.0112 -178.9965 3.6482 -176.6982 179.4717 -0.6355 0.0676 179.9604 -178.9617 1.0698 -0.7966 179.235 36.6666 -147.515 -179.7021 1.1328 0.7274 -178.4376 179.5532 -1.0974 -0.8757 178.4737 0.0895 -179.3756 179.2589 -0.2061 0.2015 179.9125 -179.1503 0.5606 173.0091 -7.5237 -0.7679 178.6994 -173.4871 6.8004 0.6225 -179.09 -179.5578 0.3099 0.3183 -179.8139 179.7682 -0.117 -0.0859 -179.9712 179.2683 -0.5987 -0.3779 179.7551 -179.4726 0.4939 0.2116 -179.8219 175.6283 -3.9734 0.0183 -179.5834 -176.3504 3.5699 -0.3794 179.5409 0.3087 -179.7126 179.9091 -0.1121 0.4164 -179.7825 -179.5032 0.2978 -0.2734 179.8773 179.7479 -0.1014 -0.0944 179.755 -179.8951 -0.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 264 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= 20910 NPrTT= 107588 LenC2= 14423 LenP2D= 43873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.41D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00540 0.00772 0.01001 0.01304 0.01403 0.01546 0.01605 0.01714 0.01750 0.01798 0.01818 0.01832 0.01840 0.01860 0.01951 0.02004 0.02009 0.02035 0.02050 0.02059 0.02067 0.02070 0.02080 0.02084 0.02090 0.02095 0.02101 0.02105 0.02111 0.02114 0.02115 0.02118 0.02125 0.02129 0.02138 0.02490 0.03461 0.07169 0.10525 0.10722 0.10861 0.12283 0.12854 0.15636 0.15878 0.15951 0.15984 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16038 0.17053 0.18715 0.19665 0.20767 0.21969 0.22001 0.22029 0.23201 0.23480 0.23572 0.24289 0.24628 0.24837 0.24925 0.25000 0.25005 0.25008 0.25083 0.25164 0.25501 0.26452 0.28791 0.31457 0.33531 0.33828 0.34060 0.34063 0.34771 0.34851 0.34870 0.34890 0.34897 0.34960 0.35095 0.35301 0.37888 0.40230 0.40876 0.41290 0.41583 0.41907 0.42165 0.42548 0.43120 0.43438 0.44535 0.44758 0.44945 0.45083 0.45135 0.45208 0.45466 0.45818 0.45963 0.46002 0.46172 0.46402 0.46506 0.46923 0.48330 0.48588 0.49610 0.51063 0.54311 0.61383 0.80351 0.83360 0.96245 1.16505 RFO step: Lambda=-1.01743315D-07. 1 2 3 0.00153543 0.00000142 0.00000000 0.00000090 0.00000033 0.00000033 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 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 3.08003 3.07928 3.48385 3.54744 2.51254 2.69615 1.95337 1.95337 2.63454 2.58110 2.57015 2.48400 2.66732 2.56891 1.97712 1.92828 2.57875 1.92967 1.92311 2.70059 2.65960 2.65399 2.65642 2.06871 2.66129 2.06790 2.69499 2.68729 2.06553 2.06839 2.67893 2.78093 2.65534 2.75643 2.06701 2.69366 2.68663 2.65869 2.06751 2.66443 2.06916 2.68170 2.07106 2.67374 2.06972 2.07040 2.15695 1.85304 1.88056 1.85288 1.88389 1.80638 1.99400 1.88213 1.88282 1.97633 2.04591 2.06906 2.01255 2.01000 2.07331 2.19986 2.05317 2.08837 2.14164 2.01088 2.06401 2.05912 2.15982 2.06150 2.09903 2.12235 2.05279 2.10310 2.12702 2.16691 2.02110 2.09509 2.09380 2.11746 2.07192 2.10325 2.10556 2.07437 2.02951 2.21180 2.04187 2.21725 2.01449 2.05145 2.11218 2.08140 2.08961 2.06422 2.14151 2.07745 2.06113 2.15029 2.07176 2.19273 2.00224 2.08821 2.08936 2.07846 2.11537 2.09949 2.06122 2.12248 2.10331 2.09130 2.08857 2.09392 2.09311 2.09615 2.09208 2.09432 2.09679 2.23792 0.09757 -0.08568 -2.22603 -2.06729 2.07554 -2.76541 0.35376 -0.39927 2.71989 1.55982 -1.60420 3.13605 -0.03586 3.11894 3.13605 -0.00831 3.14088 -0.00267 3.14043 -0.00141 3.14014 -0.00741 3.13619 3.14002 0.00031 0.00317 -3.13654 -3.14091 0.00092 -0.00151 3.14031 -0.00830 3.13456 3.12966 0.01407 0.01189 -3.10370 -3.12802 -0.01167 -0.01019 3.10616 -0.00061 -3.13884 3.11461 -0.02362 -0.00274 3.13809 -3.11872 0.02211 -3.13951 -0.00119 -0.01166 3.12666 -3.14080 0.00155 0.01342 -3.12741 3.13759 -0.00320 -0.00152 3.14088 -3.13467 0.00496 0.00414 -3.13942 3.14148 -0.00092 -0.00216 3.13862 -3.13956 0.00179 0.00384 -3.13800 -3.14068 0.00010 -0.00041 3.14037 3.14116 -0.00038 0.00075 -3.14079 -0.00009 3.14100 -3.14086 0.00024 -0.00059 3.14137 3.14095 -0.00028 0.00026 3.14143 -3.14084 0.00033 0.00009 -3.14108 3.14131 0.00014 -0.00001 -0.00003 0.00004 0.00008 -0.00005 0.00001 0.00003 0.00004 -0.00006 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00014 -0.00001 0.00001 0.00006 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00007 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 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0.00011 0.00004 0.00003 -0.00007 -0.00008 0.00012 0.00008 0.00011 0.00006 -0.00020 0.00009 -0.00019 0.00011 -0.00015 -0.00010 0.00001 0.00006 0.00007 0.00016 -0.00007 0.00002 0.00002 0.00014 0.00006 0.00019 -0.00007 -0.00001 -0.00011 -0.00005 0.00002 0.00005 -0.00011 -0.00008 0.00008 0.00004 0.00002 -0.00002 -0.00005 0.00002 -0.00008 -0.00002 0.00000 -0.00006 0.00004 -0.00003 0.00001 -0.00001 0.00022 0.00032 -0.00005 -0.00001 0.00007 0.00007 -0.00005 0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00011 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00018 -0.00021 -0.00029 -0.00006 0.00000 0.00003 0.00017 -0.00002 -0.00015 0.00005 0.00001 -0.00006 -0.00013 -0.00004 -0.00004 0.00008 -0.00003 0.00002 0.00001 -0.00006 0.00005 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00007 0.00000 0.00007 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00046 0.00012 -0.00053 0.00005 -0.00052 0.00006 0.00031 0.00029 0.00034 0.00032 0.00033 0.00031 -0.00105 -0.00004 -0.00009 0.00011 0.00014 -0.00017 0.00014 -0.00014 0.00003 0.00017 0.00110 0.00084 0.00037 0.00007 0.00002 -0.00028 0.00001 -0.00016 0.00014 -0.00003 0.00169 0.00150 -0.00002 -0.00008 0.00001 -0.00005 0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00007 0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00007 0.00003 0.00002 -0.00002 -0.00004 0.00016 0.00009 0.00013 0.00006 -0.00026 0.00006 -0.00023 0.00009 -0.00024 -0.00017 0.00002 0.00010 0.00012 0.00029 -0.00012 0.00006 -0.00008 0.00009 0.00012 0.00029 0.00001 0.00007 -0.00017 -0.00011 0.00000 0.00007 -0.00017 -0.00010 0.00011 0.00006 0.00004 0.00000 -0.00007 0.00003 -0.00014 -0.00004 0.00001 -0.00008 0.00006 -0.00004 3.08004 3.07927 3.48407 3.54775 2.51249 2.69614 1.95344 1.95344 2.63449 2.58111 2.57014 2.48396 2.66729 2.56893 1.97701 1.92827 2.57873 1.92966 1.92311 2.70055 2.65956 2.65399 2.65644 2.06871 2.66129 2.06789 2.69497 2.68733 2.06554 2.06840 2.67893 2.78092 2.65532 2.75644 2.06701 2.69365 2.68663 2.65869 2.06752 2.66443 2.06917 2.68171 2.07106 2.67374 2.06972 2.07040 2.15700 1.85305 1.88052 1.85289 1.88389 1.80635 1.99396 1.88195 1.88260 1.97604 2.04585 2.06905 2.01258 2.01017 2.07330 2.19971 2.05322 2.08838 2.14158 2.01075 2.06397 2.05907 2.15990 2.06147 2.09905 2.12236 2.05273 2.10315 2.12702 2.16694 2.02107 2.09511 2.09378 2.11748 2.07191 2.10326 2.10561 2.07432 2.02952 2.21181 2.04186 2.21729 2.01447 2.05143 2.11220 2.08137 2.08962 2.06415 2.14151 2.07752 2.06115 2.15031 2.07173 2.19271 2.00227 2.08821 2.08936 2.07847 2.11536 2.09948 2.06121 2.12249 2.10332 2.09130 2.08857 2.09392 2.09310 2.09616 2.09207 2.09431 2.09680 2.23746 0.09769 -0.08622 -2.22599 -2.06781 2.07561 -2.76509 0.35404 -0.39893 2.72021 1.56015 -1.60390 3.13500 -0.03590 3.11885 3.13616 -0.00817 3.14071 -0.00252 3.14029 -0.00138 3.14031 -0.00631 3.13703 3.14040 0.00038 0.00319 -3.13682 -3.14090 0.00076 -0.00138 3.14029 -0.00661 3.13606 3.12964 0.01399 0.01190 -3.10375 -3.12800 -0.01163 -0.01020 3.10617 -0.00062 -3.13891 3.11466 -0.02363 -0.00272 3.13812 -3.11873 0.02212 -3.13955 -0.00118 -0.01164 3.12673 -3.14077 0.00156 0.01340 -3.12745 3.13775 -0.00311 -0.00138 3.14094 -3.13492 0.00502 0.00391 -3.13933 3.14124 -0.00109 -0.00213 3.13872 -3.13944 0.00208 0.00373 -3.13794 -3.14076 0.00019 -0.00029 3.14066 3.14117 -0.00032 0.00058 -3.14090 -0.00009 3.14107 -3.14103 0.00013 -0.00049 3.14143 3.14099 -0.00028 0.00019 3.14146 -3.14098 0.00029 0.00010 -3.14117 3.14137 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000018 0.008729 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.403609e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 23 23 24 24 25 25 26 26 27 27 28 2 3 5 12 6 15 34 35 18 21 22 11 19 21 36 37 22 40 41 23 13 14 16 29 17 30 16 17 31 32 20 21 20 22 33 24 25 26 38 27 39 28 42 28 43 44 1.6299 1.6295 1.8436 1.8772 1.3296 1.4267 1.0337 1.0337 1.3941 1.3659 1.3601 1.3145 1.4115 1.3594 1.0462 1.0204 1.3646 1.0211 1.0177 1.4291 1.4074 1.4044 1.4057 1.0947 1.4083 1.0943 1.4261 1.4221 1.093 1.0945 1.4176 1.4716 1.4051 1.4586 1.0938 1.4254 1.4217 1.4069 1.0941 1.41 1.095 1.4191 1.096 1.4149 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 5 6 1 1 34 4 21 11 21 21 36 22 22 40 8 1 1 13 12 12 16 12 12 17 4 4 16 13 13 15 14 14 15 6 6 20 8 8 20 18 18 19 7 7 9 7 7 10 11 11 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 1 1 1 1 1 4 5 5 5 6 7 8 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 3 5 12 5 12 12 15 34 35 35 18 22 19 36 37 37 40 41 41 23 13 14 14 16 29 29 17 30 30 16 17 17 15 31 31 15 32 32 20 21 21 20 22 22 19 33 33 9 18 18 10 19 19 24 25 25 26 38 38 27 39 39 28 42 42 28 43 43 27 44 44 123.5842 106.1711 107.7482 106.1624 107.9389 103.4982 114.2477 107.8379 107.8775 113.2354 117.2223 118.5484 115.3106 115.1645 118.7921 126.0427 117.6381 119.6548 122.7069 115.2151 118.259 117.9787 123.7489 118.1153 120.2657 121.6017 117.6159 120.4986 121.8691 124.1549 115.8007 120.0401 119.9656 121.3218 118.7123 120.5073 120.6399 118.8529 116.2826 126.7268 116.9904 127.0388 115.4218 117.5394 121.0188 119.2555 119.7256 118.2713 122.6996 119.029 118.0941 123.2028 118.7031 125.6343 114.72 119.6457 119.7115 119.0868 121.2016 120.2916 118.0991 121.6093 120.511 119.8225 119.6664 119.973 119.9265 120.1005 119.8671 119.9954 120.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 12 12 2 2 3 3 5 5 15 6 6 4 4 22 22 21 21 19 11 11 36 36 37 37 40 40 41 41 8 8 1 1 14 14 1 1 13 13 12 12 29 29 12 12 30 30 4 4 17 17 4 4 16 16 6 6 21 21 6 6 20 20 8 8 22 22 8 8 20 20 11 11 25 25 11 11 24 24 23 23 38 38 23 23 39 39 24 24 42 42 25 25 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 5 5 5 5 5 5 12 12 12 12 12 12 6 15 15 18 18 21 21 22 22 11 19 19 21 21 21 21 22 22 22 22 23 23 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 34 35 34 35 34 35 13 14 13 14 13 14 18 16 17 20 21 9 18 10 19 23 20 22 7 18 7 18 7 19 7 19 24 25 16 29 16 29 17 30 17 30 15 31 15 31 15 32 15 32 13 31 13 31 14 32 14 32 19 33 19 33 7 9 7 9 18 33 18 33 7 10 7 10 26 38 26 38 27 39 27 39 28 42 28 42 28 43 28 43 27 44 27 44 26 44 26 128.2233 5.5904 -4.9094 -127.5423 -118.4473 118.9198 -158.4461 20.2687 -22.8765 155.8384 89.3711 -91.9141 179.6824 -2.0548 178.7024 179.6822 -0.4763 179.959 -0.1529 179.9333 -0.0808 179.9168 -0.4248 179.6904 179.91 0.0177 0.1818 -179.7106 -179.9609 0.0525 -0.0868 179.9267 -0.4755 179.597 179.3161 0.8061 0.6811 -177.8289 -179.2225 -0.6688 -0.5839 177.9698 -0.0348 -179.8425 178.4542 -1.3535 -0.1567 179.7992 -178.6893 1.2666 -179.8809 -0.0682 -0.6683 179.1444 -179.9547 0.0886 0.7691 -179.1877 179.7704 -0.1832 -0.087 179.9594 -179.6033 0.2841 0.2373 -179.8754 179.9937 -0.0529 -0.1236 179.8298 -179.8835 0.1023 0.2202 -179.794 -179.9477 0.006 -0.0235 179.9301 179.9754 -0.0219 0.0432 -179.9541 -0.0052 179.9662 -179.9579 0.0136 -0.034 179.987 179.9632 -0.0158 0.0146 179.9905 -179.9569 0.019 0.005 -179.9708 179.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.29929999999973 AuxInfo=1/0/N:28,26,27,24,25,16,17,13,14,20,23,15,12,19,18,22,21,10,9,5,7,11,4,8,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,25.2,26.1,27.1/rA:44SO1O1N2NN2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;;;;;s8;s1;s12;s12;s4;s13s15;s14s15;s6;s8;s18s19;s7s9s18;s7s10s19;s11;s23;s23;s24;s25;s26s27;s13;s14;s16;s17;s20;s5;s5;s9;s9;s24;s25;s10;s10;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449480 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2.440308 4.175772 4.235147 6.317549 5.571638 6.017448 3.601899 4.167171 4.738182 0.000000 10.442584 11.341861 10.731630 4.779759 11.004323 3.692632 2.479946 1.411484 4.171047 2.429350 2.303596 8.624505 7.710448 8.442966 5.998864 6.323762 7.190049 2.457052 0.000000 9.060721 10.003841 9.331235 3.596710 9.636681 2.388213 2.855140 2.521125 3.702727 3.688580 2.820653 7.259262 6.311987 7.158320 4.701429 4.931840 5.967150 1.417628 1.405145 0.000000 8.964301 9.555295 9.611512 2.882381 9.583557 2.561830 1.365858 4.213501 1.359407 3.581720 5.014879 7.087678 6.572942 6.514310 4.307754 5.207942 5.128328 1.471603 2.811643 2.463509 0.000000 10.977248 11.710477 11.438714 4.991484 11.555425 4.203919 1.360066 2.426428 3.577080 1.364615 3.610603 9.111749 8.378114 8.708408 6.360587 6.972533 7.359460 2.811186 1.458639 2.448950 2.343266 0.000000 12.522976 13.695460 12.413648 7.774461 12.996306 6.476138 6.010519 2.317474 7.738339 4.842701 1.429089 10.898502 9.695664 11.096995 8.682654 8.487737 10.047918 5.662756 3.603285 4.249429 6.385778 4.743099 0.000000 13.818106 14.939408 13.764204 8.788964 14.296754 7.538055 6.390077 2.819726 8.382738 4.739472 2.539239 12.146864 10.988973 12.253697 9.809923 9.735977 11.133634 6.556006 4.231160 5.194303 7.026955 5.039627 1.425422 0.000000 12.513365 13.790785 12.238159 8.336588 12.947606 7.008058 7.176277 3.581699 8.687832 6.216136 2.400586 11.014663 9.723311 11.387281 9.059236 8.641524 10.467009 6.433577 4.703829 5.031464 7.367275 5.982168 1.421702 2.461268 0.000000 14.967267 16.142035 14.822410 10.129376 15.421070 8.856624 7.785753 4.222627 9.789184 6.041526 3.796690 13.347543 12.141279 13.527093 11.099275 10.936372 12.446447 7.927793 5.633258 6.546795 8.432894 6.431013 2.449324 1.406919 2.825994 0.000000 13.780075 15.092957 13.426217 9.745450 14.187583 8.416579 8.445333 4.769364 10.055242 7.258492 3.712658 12.333959 11.017277 12.754493 10.448532 9.982483 11.860304 7.832157 6.000530 6.424174 8.722196 7.195755 2.455889 2.838029 1.409955 2.452652 0.000000 14.957005 16.220562 14.673844 10.564586 15.377803 9.250569 8.715058 5.027986 10.553231 7.187897 4.258462 13.440281 12.161333 13.763719 11.393935 11.054090 12.784621 8.493432 6.391922 7.077756 9.196174 7.390552 2.833927 2.453683 2.446049 1.419094 1.414882 0.000000 2.934669 4.414588 2.650039 4.700149 3.697355 4.874695 8.661010 9.085647 7.331985 10.361033 8.671513 2.175369 1.094713 3.459554 3.456005 2.187965 3.934175 6.245411 8.201936 6.798141 7.373852 9.011094 9.816011 11.164319 9.684408 12.236317 10.911949 12.129198 0.000000 2.929113 2.616725 4.397702 4.605072 3.737438 5.747238 8.613177 10.650376 6.457301 10.846473 10.763066 2.174820 3.461312 1.094284 3.460403 3.944671 2.192730 6.928847 9.377467 8.132422 7.278064 9.539993 12.138188 13.268831 12.460889 14.558977 13.833338 14.826457 4.345781 0.000000 5.013039 6.206385 5.109410 2.761193 5.691984 2.462456 6.238118 6.579057 5.252914 7.828809 6.276089 3.418405 2.183629 3.943667 2.174005 1.093032 3.447699 3.768944 5.655456 4.251216 5.022452 6.487320 7.517400 8.805898 7.598588 9.964518 8.923990 10.024083 2.547660 5.037412 0.000000 5.002976 5.081777 6.190396 2.591784 5.713440 3.910898 6.172207 8.609232 3.942997 8.460891 8.942484 3.410088 3.934483 2.180021 2.173129 3.450774 1.094547 4.814834 7.253703 6.160568 4.880690 7.203443 10.363853 11.352951 10.914041 12.705834 12.320896 13.155762 5.028514 2.543994 4.337430 0.000000 8.774958 9.853601 8.878673 3.911796 9.328242 2.586467 3.948952 2.803305 4.602577 4.587747 2.566110 7.059797 5.959198 7.172440 4.751013 4.656148 6.121682 2.172944 2.166808 1.093812 3.463768 3.450594 3.931651 5.098746 4.428002 6.354669 5.837789 6.671792 6.284635 8.207640 3.795374 6.497119 0.000000 2.373765 3.486913 2.679724 7.394934 1.033679 7.932434 11.524495 12.357617 9.843609 13.409604 11.998659 3.572533 4.040519 4.558959 6.033288 5.311074 5.713275 9.291940 11.402071 10.021395 10.193814 12.059450 13.140082 14.477431 12.979964 15.541223 14.165446 15.404009 3.772380 4.698475 5.972275 6.591133 9.609276 0.000000 2.374293 2.681470 3.482698 7.375538 1.033678 8.165281 11.514710 12.848053 9.601844 13.565500 12.656953 3.576548 4.543516 4.067209 6.038669 5.703802 5.334017 9.486599 11.760450 10.412579 10.170892 12.224216 13.892436 15.169774 13.891642 16.320341 15.147651 16.317289 4.665211 3.822083 6.574245 6.002013 10.172504 1.726280 0.000000 7.459928 7.837328 8.335109 1.790179 8.116889 2.526234 3.260442 6.120147 1.046247 5.576528 6.736581 5.626880 5.461261 4.795423 3.011271 4.281209 3.388658 2.541208 4.710633 3.945742 2.037689 4.379055 8.154715 8.936875 8.973370 10.333449 10.369397 10.988417 6.434253 5.421185 4.534846 2.926128 4.666665 8.851243 8.582199 0.000000 9.242028 9.503553 10.157768 3.583451 9.867347 3.985900 2.516804 6.100747 1.020402 4.745410 7.018133 7.434446 7.302177 6.509069 4.852985 6.099842 5.123521 3.366855 4.748830 4.515879 2.055577 3.870713 8.352095 8.861765 9.394037 10.265118 10.730716 11.126735 8.266104 7.005266 6.255505 4.462033 5.486056 10.632046 10.270847 1.841785 0.000000 13.968777 15.004827 14.028150 8.624851 14.469540 7.445720 5.761268 2.540198 7.899821 3.874688 2.797442 12.232061 11.153746 12.213298 9.756012 9.841208 11.018242 6.321951 3.883412 5.057917 6.569152 4.402787 2.178328 1.094079 3.447011 2.184326 3.931990 3.452158 11.431462 13.189641 8.983730 11.132864 5.195233 14.724566 15.300928 8.555541 8.272994 0.000000 11.588300 12.909199 11.251983 7.776786 12.012396 6.452594 7.194401 3.864758 8.444148 6.583784 2.556724 10.155243 8.830049 10.618511 8.363873 7.821426 9.783660 6.079143 4.729684 4.741589 7.179592 6.124103 2.164848 3.441450 1.094955 3.920549 2.192081 3.449290 8.723015 11.704031 6.753375 10.314386 3.948220 12.003460 12.974413 8.605858 9.233803 4.333063 0.000000 12.892852 13.692291 13.251715 6.995485 13.443435 6.093088 3.251624 2.288173 5.573827 1.021138 3.553898 11.044624 10.214420 10.716301 8.330411 8.814686 9.384637 4.732558 2.566361 3.958868 4.388090 2.048831 4.112425 3.819363 5.524230 5.074860 6.456493 6.272561 10.750888 11.571264 8.203304 9.251829 4.684884 13.886780 14.150385 6.418962 5.721118 2.893951 6.025113 0.000000 12.824970 13.437687 13.376979 6.753024 13.396712 6.151258 2.528368 3.737964 4.760863 1.017664 5.052269 10.948535 10.320559 10.400344 8.168757 8.921202 9.008529 4.766085 3.358568 4.510887 3.888140 2.066886 5.821982 5.608590 7.209541 6.851158 8.213123 8.061782 11.009168 11.135602 8.508685 8.672770 5.478652 13.957883 14.002098 5.747775 4.609515 4.666959 7.598995 1.789240 0.000000 15.955220 17.096144 15.849292 10.947398 16.414027 9.705597 8.280036 4.911330 10.399172 6.329027 4.701482 14.303731 13.126088 14.424802 11.980925 11.891570 13.301193 8.692447 6.310890 7.350714 9.058043 6.921371 3.443596 2.171218 3.921933 1.095958 3.443467 2.180483 13.258510 15.439562 10.944143 13.501243 7.265875 16.560339 17.297998 11.017524 10.791163 2.518789 5.016505 5.317913 7.027360 0.000000 13.922220 15.294530 13.455796 10.302678 14.297960 8.976355 9.349398 5.724623 10.832144 8.286382 4.574859 12.579066 11.223031 13.109132 10.885647 10.288752 12.306548 8.529517 6.878269 7.148798 9.523860 8.141105 3.447600 3.933277 2.174480 3.446435 1.095248 2.180783 11.011636 14.198841 9.207374 12.844604 6.443592 14.197022 15.281985 11.069169 11.558810 5.027232 2.530309 7.513773 9.255424 4.349320 0.000000 15.935189 17.224059 15.599948 11.649452 16.339056 10.332422 9.779437 6.105356 11.643599 8.176377 5.353696 14.453532 13.155968 14.812429 12.457666 12.079673 13.853944 9.588425 7.478701 8.172396 10.285766 8.445590 3.929529 3.443574 3.439419 2.183743 2.181476 1.095607 13.080392 15.880368 11.037119 14.240116 7.749892 16.329036 17.289851 12.083921 12.206094 4.356431 4.359751 7.231714 9.015942 2.509267 2.514247 0.000000 0.2899421 0.0482524 0.0417987 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= 284 284 284 284 284 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 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= 20910 NPrTT= 107588 LenC2= 14385 LenP2D= 43710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.76D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1641.30271212417 -1641.52274338729 -0.220031263111 -1641.76444670960 -0.241703322319 -1638.34711953584 3.417327173760 -1641.58420227975 -3.237082743903 -1641.93690601337 -0.352703733625 -1641.96225017756 -0.025344164192 -1641.96689633690 -0.004646159334 -1641.96794913048 -0.001052793580 -1641.96835066755 -0.000401537076 -1641.96836341554 -0.000012747983 -1641.96836689364 -0.000003478099 -1641.96838170575 -0.000014812110 -1641.96839459934 -0.000012893594 -1641.96839083289 0.000003766452 -1641.96839503645 -0.000004203558 -1641.96839517050 -0.000000134058 -1641.96839517107 -0.000000000563 -1641.96839517143 -0.000000000367 -1641.96839517141 0.000000000019 -1641.96839517137 0.000000000041 -1641.96839517 21 1.637113359353e+03 -8.678766360987e+03 2.983471501490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74945935e+00 2.54854310e+00 -5.60976920e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 7 7 7 7 7 7 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 -0.005106846 0.104048423 -0.043925508 0.056528303 -0.017908919 0.172512792 -0.013876481 -0.143116004 -0.113051386 0.050894178 0.030637814 0.016827668 0.030860221 0.028789479 -0.020178270 -0.042886729 -0.030993732 -0.014122450 0.002847297 -0.007916506 -0.000503565 -0.007838990 0.058354690 -0.000005842 0.005688741 -0.005118511 0.000026978 0.000931188 -0.007613966 -0.000435929 0.002002331 -0.056569534 0.002316508 -0.052586938 0.028028038 0.000349664 0.003718485 -0.009227355 -0.013212117 0.010145139 0.001767599 0.014244189 -0.015891922 0.012378094 0.000947738 -0.005622717 -0.001473222 -0.001997271 -0.000040166 0.002370186 -0.000719981 0.002883876 -0.005064572 -0.000994217 -0.013273559 0.003687162 -0.001848459 0.002662561 -0.006388932 -0.000636498 -0.011480672 0.014686331 0.000721590 0.008651785 0.007973694 0.001552951 0.017527424 0.007841130 0.003996176 0.000478116 0.008973560 -0.002135507 0.005576628 -0.003086824 0.001452818 -0.006052599 0.005534233 -0.005668374 -0.001196458 -0.009493139 0.006065120 -0.009740913 -0.006595908 -0.001672445 0.001104305 -0.000238799 0.001245362 0.000238592 -0.001579926 -0.000928102 -0.002350863 0.000654821 -0.001699185 -0.001438487 0.002545158 0.001357139 0.000261449 0.004558489 0.000384708 -0.007907857 -0.006462464 -0.009596359 -0.002202244 0.003513430 0.013412341 0.005544936 -0.012293746 -0.000530175 -0.008630569 0.007049964 -0.000289604 0.002369279 0.003931608 -0.001200090 0.003516383 0.000601078 0.000627509 -0.004517442 -0.010054703 -0.001824765 0.005680428 0.008092852 0.001511958 -0.003078861 0.001418912 -0.002946202 -0.000628527 -0.003573343 0.001804480 -0.003761806 -0.002666640 -0.001235388 0.172512792 0.027889901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1642.05803762680 -1642.05807845762 -0.000040830815 -1642.05807812687 0.000000330745 -1642.05807868173 -0.000000554861 -1642.05807897934 -0.000000297602 -1642.05807900744 -0.000000028107 -1642.05807900892 -0.000000001477 -1642.05807900924 -0.000000000322 -1642.05807900922 0.000000000026 -1642.05807900922 -0.000000000006 -1642.05807901 10 1.635251868953e+03 -8.616843319373e+03 2.953967275761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 N N N N N 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 1.131820 -0.565969 -0.564035 -0.214304 -0.818415 -0.027470 -0.109291 -0.093025 -0.600118 -0.599383 -0.132922 -0.112995 -0.207440 -0.202457 0.344979 -0.347551 -0.372767 0.044515 0.051404 -0.314419 0.103257 0.087962 0.231069 -0.344044 -0.365169 -0.202250 -0.199623 -0.245040 0.275389 0.276837 0.265738 0.259348 0.301224 0.345421 0.345296 0.365610 0.325613 0.254220 0.256233 0.344075 0.327220 0.231913 0.234693 0.234851 0.00000 -14.04734 -14.04168 -14.03680 -14.03107 -14.02884 -14.00824 -10.00837 -10.00823 -9.96305 -9.95958 -9.95715 -9.95071 -9.94507 -9.93859 -9.93800 -9.93434 -9.93217 -9.92719 -9.92149 -9.92092 -9.91916 -9.91817 -9.91784 -7.90018 -5.91983 -5.91877 -5.91720 -0.98085 -0.95303 -0.94809 -0.91721 -0.88486 -0.87376 -0.81911 -0.81865 -0.81406 -0.79651 -0.77486 -0.75163 -0.71638 -0.70576 -0.69007 -0.68584 -0.65914 -0.63356 -0.61769 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41 42 43 44 S O O N N N N N N 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 0.946109 -0.543041 -0.540532 -0.249035 -0.717918 -0.067648 -0.057133 -0.143384 -0.604464 -0.599275 -0.127817 -0.054073 -0.209365 -0.212050 0.275496 -0.297817 -0.350389 0.077282 0.077735 -0.315673 0.081848 0.077752 0.179862 -0.291988 -0.341561 -0.199762 -0.202413 -0.237631 0.280609 0.283894 0.285960 0.248126 0.299174 0.334483 0.334473 0.388195 0.319079 0.249192 0.253174 0.348345 0.328811 0.228010 0.233005 0.232355 0.00000 -2.37882988e+00 1.49744356e+00 -1.14203527e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0464 3.8061 -2.9028 7.7118 -161.0728 -150.3057 -181.1824 11.5191 -23.6918 16.6655 3.1142 13.8812 -16.9954 11.5191 -23.6918 16.6655 -620.4119 130.5707 -126.5611 -161.2241 108.6040 -320.3142 -95.3724 30.8290 -63.6128 55.1805 -24979.8008 -3883.6691 -1034.3061 936.2509 -3452.0906 772.8572 -84.1585 -1774.4382 -382.3981 -4734.3277 -5078.2867 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AuxInfo=1/0/N:28,26,27,24,25,16,17,13,14,20,23,15,12,19,18,22,21,10,9,5,7,11,4,8,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,25.2,26.1,27.1/rA:44SO1O1N2NN2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;;;;;s8;s1;s12;s12;s4;s13s15;s14s15;s6;s8;s18s19;s7s9s18;s7s10s19;s11;s23;s23;s24;s25;s26s27;s13;s14;s16;s17;s20;s5;s5;s9;s9;s24;s25;s10;s10;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000271037 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H16N8O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.29929999999973 0 1 AuxInfo=1/0/N:28,26,27,24,25,16,17,13,14,20,23,15,12,19,18,22,21,10,9,5,7,11,4,8,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,25.2,26.1,27.1/rA:44SO1O1N2NN2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;;;;;s8;s1;s12;s12;s4;s13s15;s14s15;s6;s8;s18s19;s7s9s18;s7s10s19;s11;s23;s23;s24;s25;s26s27;s13;s14;s16;s17;s20;s5;s5;s9;s9;s24;s25;s10;s10;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7932.inp" -scrdir="/scratch/" chk=000271037-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 000271037 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 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000041 0.102902 0.026032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.140156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2385.5661056455 320 748 320 103 103 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 0 380.29929999999973 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2.336661 2.721059 4.675966 0.000000 11.286009 12.403497 11.277727 6.355493 11.788806 5.067058 4.776522 1.314474 6.356618 4.035112 0.000000 1.877223 2.836522 2.839628 4.205354 2.922042 4.954431 8.450608 9.742048 6.647267 10.472174 9.607789 0.000000 2.829575 4.095129 3.110238 3.785935 3.680428 4.177811 7.899631 8.719143 6.401134 9.740948 8.458134 1.407401 0.000000 2.823141 3.087807 4.084075 3.720962 3.701360 4.771112 7.872355 9.679380 5.841417 10.040577 9.735322 1.404432 2.479803 0.000000 4.658437 5.380450 5.385073 1.426742 5.405230 2.315483 5.669690 7.222357 3.971481 7.714593 7.303098 2.781280 2.452046 2.457404 0.000000 4.138183 5.220916 4.493851 2.520743 4.891477 2.773966 6.518285 7.373672 5.151367 8.335251 7.197221 2.412769 1.405717 2.851027 1.426128 0.000000 4.132062 4.477191 5.210604 2.413289 4.906669 3.595707 6.480250 8.478120 4.434251 8.677388 8.651711 2.406109 2.840211 1.408295 1.422054 2.467097 0.000000 8.175559 8.971285 8.641454 2.325349 8.790851 1.394139 2.490567 3.794548 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10.750889 11.571264 8.203304 9.251829 4.684884 13.886779 14.150385 6.418963 5.721118 2.893951 6.025113 0.000000 12.824970 13.437687 13.376978 6.753023 13.396711 6.151258 2.528368 3.737964 4.760863 1.017663 5.052269 10.948534 10.320558 10.400344 8.168757 8.921201 9.008529 4.766085 3.358568 4.510887 3.888140 2.066885 5.821981 5.608590 7.209542 6.851158 8.213122 8.061782 11.009168 11.135601 8.508684 8.672770 5.478652 13.957883 14.002098 5.747774 4.609515 4.666959 7.598995 1.789240 0.000000 15.955220 17.096145 15.849292 10.947398 16.414027 9.705597 8.280037 4.911331 10.399172 6.329027 4.701482 14.303731 13.126088 14.424803 11.980925 11.891570 13.301193 8.692447 6.310891 7.350714 9.058043 6.921372 3.443596 2.171218 3.921934 1.095958 3.443467 2.180483 13.258511 15.439562 10.944143 13.501243 7.265876 16.560339 17.297999 11.017524 10.791163 2.518789 5.016505 5.317913 7.027360 0.000000 13.922220 15.294531 13.455796 10.302678 14.297960 8.976355 9.349398 5.724623 10.832144 8.286382 4.574859 12.579066 11.223031 13.109132 10.885647 10.288752 12.306548 8.529517 6.878269 7.148798 9.523860 8.141106 3.447601 3.933277 2.174479 3.446435 1.095249 2.180783 11.011636 14.198841 9.207375 12.844604 6.443593 14.197022 15.281985 11.069170 11.558810 5.027232 2.530310 7.513773 9.255424 4.349320 0.000000 15.935189 17.224059 15.599947 11.649451 16.339055 10.332422 9.779437 6.105355 11.643598 8.176377 5.353696 14.453531 13.155967 14.812429 12.457665 12.079672 13.853944 9.588425 7.478701 8.172396 10.285766 8.445590 3.929530 3.443574 3.439418 2.183744 2.181476 1.095607 13.080392 15.880368 11.037119 14.240116 7.749892 16.329035 17.289850 12.083921 12.206094 4.356431 4.359751 7.231714 9.015943 2.509268 2.514246 0.000000 C17H16N8O2S 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 0 380.29929999999973 AuxInfo=1/0/N:28,26,27,24,25,16,17,13,14,20,23,15,12,19,18,22,21,10,9,5,7,11,4,8,6,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,25.2,26.1,27.1/rA:44SO1O1N2NN2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;;;;;s8;s1;s12;s12;s4;s13s15;s14s15;s6;s8;s18s19;s7s9s18;s7s10s19;s11;s23;s23;s24;s25;s26s27;s13;s14;s16;s17;s20;s5;s5;s9;s9;s24;s25;s10;s10;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2899421 0.0482524 0.0417987 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= 20910 NPrTT= 107588 LenC2= 14385 LenP2D= 43710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.76D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1641.34992164854 -1641.37648498491 -0.026563336372 -1635.17173966944 6.204745315470 -1641.59721144761 -6.425471778166 -1641.89252147263 -0.295310025020 -1641.96892747141 -0.076405998781 -1642.04770343554 -0.078775964132 -1642.05556854563 -0.007865110089 -1642.05743689749 -0.001868351860 -1642.05783189063 -0.000394993142 -1642.05792128864 -0.000089398003 -1642.05793266406 -0.000011375423 -1642.05802159553 -0.000088931476 -1642.05793279193 0.000088803602 -1642.05804060345 -0.000107811513 -1642.05803912187 0.000001481572 -1642.05804060373 -0.000001481857 -1642.05804201462 -0.000001410889 -1642.05804204594 -0.000000031314 -1642.05804204742 -0.000000001484 -1642.05804204835 -0.000000000926 -1642.05804204842 -0.000000000077 -1642.05804205 22 1.635252138661e+03 -8.616843851288e+03 2.953967564933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330202 IEndB= 330202 NGot= 939524096 MDV= 939313255 LenX= 939313255 LenY= 939210414 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= 939523332 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= 560000000 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= 2.24D-14 1.00D-09 XBig12= 5.11D+03 6.49D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.33D+03 6.38D+00. 132 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 3.56D+00 1.88D-01. 132 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 3.15D-03 5.18D-03. 116 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.22D-06 8.46D-05. 28 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.08D-10 7.56D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 8.46D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 675 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 441.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 828.339 -56.590 374.686 -3.746 0.319 122.863 1707.735 -190.113 888.846 7.446 11.060 219.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5333.300S 2018-03-16T09:07:27.000+01:00 -88.30941 -18.76741 -18.76739 -14.05392 -14.04949 -14.04734 -14.04167 -14.03679 -14.03108 -14.02884 -14.00823 -10.00836 -10.00822 -9.96305 -9.95958 -9.95715 -9.95071 -9.94507 -9.93859 -9.93800 -9.93434 -9.93218 -9.92718 -9.92148 -9.92092 -9.91915 -9.91817 -9.91783 -7.90018 -5.91983 -5.91878 -5.91720 -0.98084 -0.95303 -0.94809 -0.91721 -0.88485 -0.87376 -0.81911 -0.81864 -0.81406 -0.79650 -0.77486 -0.75162 -0.71638 -0.70576 -0.69007 -0.68584 -0.65914 -0.63355 -0.61768 -0.59518 -0.58402 -0.57110 -0.55771 -0.55066 -0.52938 -0.51793 -0.51424 -0.49279 -0.48356 -0.48135 -0.47800 -0.46533 -0.45021 -0.44625 -0.44140 -0.42895 -0.42066 -0.41624 -0.41515 -0.41007 -0.40335 -0.39679 -0.39251 -0.38983 -0.38655 -0.37674 -0.37513 -0.37236 -0.35049 -0.34461 -0.33759 -0.33630 -0.32853 -0.32166 -0.32145 -0.31076 -0.29141 -0.27388 -0.26085 -0.25446 -0.25319 -0.24397 -0.24249 -0.24133 -0.24066 -0.23919 -0.23272 -0.22501 -0.19947 -0.19279 -0.19161 -0.13173 -0.11449 -0.08389 -0.06452 -0.06102 -0.04952 -0.04718 -0.02565 -0.01182 -0.00169 0.00192 0.00920 0.05242 0.05627 0.07231 0.08646 0.08699 0.09307 0.09494 0.10017 0.10343 0.10971 0.11974 0.12353 0.12395 0.13194 0.13898 0.14408 0.14662 0.14874 0.15620 0.15971 0.16541 0.17665 0.18016 0.18868 0.19679 0.20279 0.21037 0.22496 0.22548 0.23286 0.24171 0.24588 0.24779 0.25504 0.25923 0.26355 0.26704 0.27076 0.27354 0.27878 0.29230 0.29979 0.30857 0.30918 0.31333 0.31813 0.32162 0.32530 0.32988 0.33091 0.33363 0.33615 0.34054 0.34959 0.35408 0.35948 0.36516 0.36766 0.37321 0.37446 0.37821 0.38212 0.38835 0.38918 0.39053 0.39182 0.39603 0.40170 0.40492 0.40805 0.41196 0.41344 0.41776 0.41906 0.42324 0.42613 0.42819 0.43340 0.44085 0.44542 0.44929 0.45940 0.46700 0.46828 0.47293 0.47657 0.48460 0.50175 0.52459 0.53011 0.53997 0.55201 0.55865 0.56754 0.57098 0.58053 0.58845 0.59136 0.60009 0.60463 0.60812 0.61065 0.61485 0.62356 0.62818 0.63548 0.64424 0.64519 0.64812 0.65646 0.66507 0.67882 0.68211 0.68983 0.69382 0.69928 0.70703 0.73586 0.74254 0.76254 0.77835 0.78454 0.80482 0.81085 0.82554 0.83429 0.85350 0.87742 0.88397 0.89492 0.90893 0.91462 0.92115 0.93001 0.93515 0.94929 0.95970 0.96575 0.97801 0.98300 0.99367 0.99539 1.01392 1.02305 1.03602 1.04223 1.05347 1.05988 1.08420 1.09717 1.10047 1.12196 1.12768 1.16693 1.17324 1.19405 1.22099 1.24002 1.25575 1.28136 1.32515 1.34175 1.35342 1.39800 1.43116 1.44543 1.47002 1.47992 1.49313 1.51317 1.53261 1.55524 1.59485 5.03611 5.05407 5.09694 7.34996 22.25553 22.26468 22.27861 22.51024 22.52234 22.53266 22.54379 22.55124 22.57914 22.60899 22.62095 22.62335 22.65851 22.68895 22.72681 22.75371 22.75718 31.37994 31.44106 31.47625 31.48844 31.49623 31.55049 31.58113 31.60596 41.42967 41.43924 191.58976 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 N N N N N 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 0.946102 -0.543014 -0.540529 -0.249012 -0.717955 -0.067655 -0.057093 -0.143331 -0.604464 -0.599286 -0.127792 -0.054194 -0.209211 -0.212079 0.275546 -0.297970 -0.350404 0.077180 0.077496 -0.315592 0.081856 0.077917 0.179945 -0.292056 -0.341587 -0.199685 -0.202478 -0.237656 0.280556 0.283920 0.286030 0.248141 0.299148 0.334497 0.334503 0.388190 0.319089 0.249210 0.253165 0.348337 0.328820 0.227994 0.233043 0.232358 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N N N N N N N C C C C C C C C C C C C C C C C C 0.946102 -0.543014 -0.540529 -0.249012 -0.048955 -0.067655 -0.057093 -0.143331 0.102815 0.077871 -0.127792 -0.054194 0.071345 0.071841 0.275546 -0.011940 -0.102263 0.077180 0.077496 -0.016444 0.081856 0.077917 0.179945 -0.042846 -0.088423 0.028309 0.030565 -0.005298 0.00000 2.56020468e+00 1.17169024e+00 1.13101338e+00 8.28339062e+02 -5.65903048e+01 3.74685613e+02 -3.74580956e+00 3.19248967e-01 1.22862590e+02 -8.4487 -2.0826 -0.0012 -0.0007 0.0011 1.7318 4.6756 11.5565 26.4863 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 3.9057 10.9255 26.4844 28.3861 35.5111 51.8523 66.9031 69.5293 101.3606 117.7491 126.4033 136.4235 144.6960 178.1442 191.2842 214.1913 239.1219 247.2914 251.6442 270.6796 272.5614 300.2205 306.3976 339.3115 352.1113 356.0432 379.2102 406.1078 413.6752 426.6779 436.2765 441.4922 450.6204 474.3103 482.0587 501.6262 521.6826 545.3382 548.1490 578.6113 598.1256 610.4743 619.3683 620.7337 640.8922 655.7372 674.0809 690.1928 728.6178 730.3104 741.1737 768.8213 777.8378 786.2916 791.9157 806.6138 831.6690 841.6327 847.9430 863.0785 885.1333 906.0862 919.4165 919.8974 935.6147 955.5674 976.1724 983.2202 985.0869 986.2262 995.6854 998.1740 1002.3884 1014.3086 1046.9697 1068.8807 1074.9452 1105.0792 1112.3434 1148.7209 1156.8690 1170.7353 1177.1425 1193.5376 1220.3280 1247.8189 1262.7759 1285.6627 1303.4436 1308.3113 1346.0491 1370.7609 1387.3268 1389.8872 1405.2093 1407.6765 1442.9166 1448.6330 1457.9313 1464.6385 1495.0564 1496.6449 1532.6210 1552.0949 1578.3796 1580.6149 1590.6951 1595.3599 1601.0045 1607.3824 3090.0653 3128.8220 3139.9797 3152.0747 3154.1458 3155.2728 3165.8021 3171.2115 3172.8852 3175.9902 3181.0895 3365.8312 3501.6669 3534.1350 3591.6382 3673.5676 3.8803 6.1156 7.1646 7.1372 3.7941 5.2758 6.4924 5.7938 6.0878 1.4671 7.3935 6.2157 8.4556 7.0253 7.9546 7.3187 4.5015 6.4258 6.3406 2.6039 6.4904 6.9156 9.3667 3.1294 7.2780 5.8956 5.4938 2.8898 3.0095 10.0256 4.0254 4.1502 2.7103 4.3663 7.8164 6.9936 2.5085 3.6150 4.9145 1.6534 4.8802 6.7740 6.3614 8.1046 1.3201 1.0893 6.9677 1.8368 6.4392 5.4471 4.4913 6.7635 2.6007 2.9995 2.4109 3.6255 4.5244 1.2695 1.2495 1.5818 5.6443 4.0853 1.1835 3.3287 1.4421 1.4200 1.3754 1.3770 5.9792 4.4874 1.3555 1.3242 1.8583 2.0800 2.5573 1.4680 1.5448 1.9293 1.7740 1.6770 1.2524 1.0603 1.8387 2.1831 2.6887 3.1031 3.0999 1.3306 1.5371 5.3955 8.5464 4.5411 6.5474 8.4594 4.8251 4.1022 2.3715 2.8354 2.2786 2.2677 4.6429 2.0978 1.0853 1.7912 6.7863 6.0536 5.8478 4.0022 5.7241 3.5214 1.0692 1.0853 1.0885 1.0882 1.0928 1.0896 1.0953 1.0972 1.1003 1.0918 1.0953 1.0413 1.0452 1.1001 1.0861 1.1040 0.0000 0.0004 0.0030 0.0034 0.0028 0.0084 0.0171 0.0165 0.0369 0.0120 0.0696 0.0682 0.1043 0.1314 0.1715 0.1978 0.1517 0.2315 0.2366 0.1124 0.2841 0.3672 0.5181 0.2123 0.5316 0.4403 0.4655 0.2808 0.3034 1.0754 0.4514 0.4766 0.3243 0.5787 1.0702 1.0368 0.4022 0.6334 0.8700 0.3261 1.0287 1.4874 1.4378 1.8399 0.3195 0.2760 1.8654 0.5155 2.0141 1.7117 1.4537 2.3555 0.9271 1.0926 0.8908 1.3898 1.8438 0.5298 0.5293 0.6942 2.6054 1.9761 0.5894 1.6596 0.7438 0.7639 0.7722 0.7843 3.4186 2.5716 0.7918 0.7774 1.1001 1.2608 1.6516 0.9882 1.0517 1.3882 1.2932 1.3038 0.9876 0.8562 1.5011 1.8323 2.3591 2.8467 2.9124 1.2959 1.5386 5.4413 9.1233 5.0273 7.4247 9.6283 5.6136 4.7893 2.9090 3.5058 2.8536 2.8662 6.1144 2.7685 1.5021 2.5423 9.9611 8.9108 8.7180 6.0016 8.6445 5.3605 6.0152 6.2599 6.3234 6.3704 6.4053 6.3912 6.4676 6.5009 6.5262 6.4889 6.5303 6.9506 7.5506 8.0958 8.2549 8.7780 0.1794 1.0676 0.2162 0.4510 1.0200 2.3570 1.1312 1.4840 0.3859 36.4928 0.4108 1.0243 2.8518 5.7345 1.4483 1.2677 9.5636 12.6098 4.6509 3.5081 0.7374 31.1762 0.2798 18.4456 0.2068 1.1608 1.4018 0.0125 0.0755 78.7677 44.5693 5.8337 40.1908 128.6848 121.6711 6.4441 56.7447 41.6073 50.9292 115.0769 41.7376 5.5244 10.9791 1.9071 125.7392 78.8780 13.3034 62.1057 1.6458 1.6436 1.0252 7.8366 87.8678 1.3553 32.7224 341.7982 2.5496 2.8353 0.0029 37.5148 0.8779 58.6408 102.7233 15.0604 4.5102 26.1906 3.1425 0.0047 0.7494 1.2732 0.9493 0.5364 6.9990 11.0856 78.9695 32.0970 9.9947 35.3581 15.8083 126.1303 8.8221 0.2025 2.8597 12.5045 41.8713 131.6380 44.0803 1.3205 92.2946 888.3047 103.5772 131.2261 8.4978 4.2800 8.5425 28.2974 14.5864 10.2643 51.5705 12.0626 118.7087 44.3671 14.9270 22.0376 68.8540 1.1013 50.6376 675.2814 22.2029 996.8627 95.1417 6.7667 7.8276 2.9722 21.8141 0.9174 20.9263 3.5926 46.8033 1.1626 0.0196 33.9661 166.1452 23.8896 100.3476 83.8552 16 8 8 7 7 7 7 7 7 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 0.00 0.00 0.02 0.00 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