Gaussian 09 GINC-KIMIK2035 CBGUSER 000258163 EM64L-G09RevD.01 22-Feb-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 314.2328999999998 0 1 AuxInfo=1/0/N:14,17,25,24,22,23,20,21,18,19,15,16,9,13,11,7,8,6,10,12,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:42O1O1NNNC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s7s8;s1s5s7;s3;s2s4s5;s8;s4;s11;s11;s5;s13;s13;s15;s16;s18;s19;s20s21;s22s23;s9;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17666.inp" -scrdir="/scratch/" chk=000258163.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 000258163 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 11 11 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 12 6 8 11 6 12 14 10 12 17 7 9 10 9 13 26 15 16 18 19 27 28 29 20 30 21 31 32 33 34 22 35 23 36 24 37 24 38 25 39 25 40 41 42 1.2119 1.2181 1.3959 1.4387 1.4439 1.3966 1.441 1.4805 1.4563 1.4132 1.4893 1.4157 1.4331 1.4406 1.3818 1.4643 1.076 1.4035 1.4035 1.4036 1.4036 1.1029 1.103 1.1113 1.3971 1.0901 1.3971 1.0901 1.1031 1.1072 1.1031 1.3973 1.089 1.3973 1.089 1.3991 1.0905 1.3991 1.0905 1.3988 1.0889 1.3988 1.0889 1.0899 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 6 6 12 10 10 12 3 3 4 6 6 9 3 3 9 7 7 8 1 1 5 3 3 15 2 2 4 8 8 18 4 4 4 27 27 28 11 11 20 11 11 21 5 5 5 32 32 33 13 13 22 13 13 23 15 15 24 16 16 24 18 18 25 19 19 25 20 20 21 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 8 11 11 12 14 14 12 17 17 4 7 7 9 10 10 9 13 13 8 26 26 5 7 7 15 16 16 4 5 5 18 19 19 27 28 29 28 29 29 20 30 30 21 31 31 32 33 34 33 34 34 22 35 35 23 36 36 24 37 37 24 38 38 25 39 39 25 40 40 21 41 41 23 42 42 107.5851 127.946 124.4688 119.2737 122.3438 118.3825 126.0466 118.52 115.4334 129.7946 108.3085 121.8969 107.689 122.7675 129.5435 108.5555 121.2989 130.1456 107.8619 124.686 127.4521 118.1058 129.2028 112.6914 119.2964 119.3005 121.3966 119.1938 123.4824 117.3238 119.9493 119.9468 120.0992 110.9153 110.912 109.6735 109.5401 107.8522 107.8476 118.8574 120.4486 120.6919 118.8575 120.4491 120.6912 110.5337 109.6108 110.5303 108.8601 108.4187 108.8435 119.7688 119.8911 120.339 119.7686 119.8914 120.339 120.3291 119.6887 119.9817 120.3289 119.6891 119.9815 120.155 119.8695 119.9753 120.1552 119.8689 119.9758 120.2289 119.8853 119.8851 120.0531 119.9733 119.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 6 6 11 11 6 6 8 8 12 12 14 14 6 6 14 14 6 6 6 12 12 12 12 12 17 17 10 10 17 17 10 10 10 12 12 12 3 3 4 4 6 6 10 10 6 6 9 9 3 3 13 13 3 3 9 9 3 3 16 16 3 3 15 15 8 8 19 19 8 8 18 18 11 11 30 30 11 11 31 31 13 13 35 35 13 13 36 36 15 15 37 37 16 16 38 38 18 18 39 39 19 19 40 40 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 8 8 8 8 11 11 11 11 6 6 6 6 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 17 17 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 4 7 4 7 9 13 9 13 15 16 15 16 3 7 3 7 2 5 2 5 27 28 29 27 28 29 1 7 1 7 2 4 2 4 32 33 34 32 33 34 9 10 9 10 8 26 8 26 1 5 1 5 7 26 7 26 18 19 18 19 20 30 20 30 21 31 21 31 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 25 39 25 39 25 40 25 40 21 41 21 41 20 41 20 41 23 42 23 42 22 42 22 42 -179.9872 0.0007 0.0548 -179.9572 0.0023 -179.9978 179.9621 -0.038 -90.6472 90.263 89.4014 -89.6884 179.9869 0.0004 0.0215 -179.965 -179.9926 -0.0022 -0.0258 179.9645 60.8599 -61.1007 179.8835 -119.1058 118.9337 -0.0822 -179.9899 -0.0254 -0.0184 179.9462 -179.994 0.0161 0.0337 -179.9562 120.5521 0.5588 -119.4119 -59.4734 -179.4667 60.5626 -0.0034 179.9992 179.9857 -0.0117 0.0048 -179.9974 -179.998 -0.0003 179.982 0.0224 -0.0147 -179.9744 -0.0044 179.9979 179.9957 -0.0019 -90.3168 90.475 89.6831 -89.5252 -179.4703 -0.0049 -0.4003 179.0652 179.4718 0.0074 0.4018 -179.0626 -179.2321 0.3961 -0.0251 179.6031 179.232 -0.3995 0.025 -179.6065 0.0908 179.8356 -179.3734 0.3714 -0.0938 -179.8361 179.3692 -0.3731 -0.0281 179.8265 -179.6546 0.2 0.0284 -179.8273 179.6582 -0.1975 0.2094 179.905 -179.5346 0.1609 -0.2079 -179.9034 179.5336 -0.1619 0.0815 179.9289 -179.7729 0.0744 -0.0816 -179.929 179.7739 -0.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 252 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 42 42 42 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= 88147 LenC2= 14786 LenP2D= 46843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.01D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00509 0.00627 0.00971 0.01111 0.01122 0.01179 0.01238 0.01291 0.01359 0.01375 0.01452 0.01558 0.01598 0.01691 0.01741 0.01796 0.01832 0.01846 0.02029 0.02050 0.02072 0.02079 0.02080 0.02087 0.02091 0.02101 0.02103 0.02103 0.02104 0.02109 0.02110 0.02114 0.02115 0.02116 0.02119 0.07218 0.07302 0.07593 0.07692 0.14787 0.15932 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16018 0.16039 0.19306 0.21988 0.21999 0.22000 0.22003 0.23293 0.23484 0.23881 0.24173 0.24986 0.24988 0.25000 0.25000 0.25000 0.25000 0.25000 0.25307 0.27038 0.30946 0.32466 0.32931 0.33338 0.33346 0.33352 0.33358 0.33842 0.34643 0.34759 0.34770 0.34798 0.34812 0.34836 0.34920 0.34924 0.34936 0.34946 0.34972 0.36077 0.36558 0.36729 0.36862 0.37732 0.39045 0.39138 0.40231 0.40738 0.41456 0.41596 0.41633 0.41709 0.43653 0.44376 0.45225 0.45235 0.45441 0.45833 0.45841 0.45872 0.46103 0.47726 0.48161 0.57751 0.78794 0.97826 RFO step: Lambda=-3.34429715D-06. 1 2 0.00090404 0.00000042 0.00000024 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 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 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 2.39386 2.39579 2.63799 2.72317 2.73823 2.63487 2.69716 2.79334 2.73461 2.66105 2.79759 2.66445 2.71677 2.73194 2.62603 2.81148 2.05448 2.67040 2.67043 2.68321 2.68321 2.08325 2.08327 2.07900 2.66924 2.06972 2.66924 2.06973 2.08310 2.07821 2.08326 2.66956 2.07126 2.66957 2.07126 2.67307 2.06954 2.67308 2.06954 2.67223 2.07048 2.67222 2.07047 2.06987 2.07075 1.88692 2.25193 2.14433 2.07721 2.16884 2.03713 2.20569 2.05923 2.01827 2.24939 1.88942 2.14437 1.88251 2.12080 2.27988 1.88294 2.12596 2.27429 1.88298 2.19456 2.20564 2.10924 2.20290 1.97104 2.08949 2.08940 2.10380 2.11493 2.12099 2.04726 2.10545 2.10539 2.07196 1.93808 1.93821 1.85930 1.90457 1.91166 1.91147 2.08796 2.08502 2.11021 2.08797 2.08504 2.11018 1.92268 1.86671 1.92305 1.93167 1.88926 1.93082 2.10640 2.07998 2.09670 2.10639 2.07997 2.09672 2.09648 2.08997 2.09673 2.09647 2.08998 2.09673 2.09627 2.09112 2.09577 2.09628 2.09112 2.09577 2.09359 2.09479 2.09479 2.08906 2.09705 2.09706 -3.14122 -0.00010 0.00195 -3.14011 0.00013 -3.14128 3.14026 -0.00114 -1.59111 1.58415 1.55227 -1.55566 3.14146 0.00040 0.00047 -3.14060 -3.14106 -0.00013 -0.00002 3.14091 1.05946 -1.06311 3.13984 -2.08154 2.07907 -0.00116 -3.14116 0.00030 -0.00007 3.14139 3.14070 -0.00023 -0.00040 -3.14133 2.10497 0.00460 -2.09495 -1.03707 -3.13744 1.04619 0.00003 -3.14147 3.14119 -0.00032 0.00005 -3.14154 3.14154 -0.00005 3.14142 -0.00003 -0.00006 -3.14151 -0.00011 3.14148 3.14128 -0.00032 -1.58494 1.58673 1.55688 -1.55463 -3.12270 0.01902 -0.01505 3.12667 3.12278 -0.01881 0.01513 -3.12646 -3.11365 0.01255 -0.00157 3.12463 3.11366 -0.01272 0.00157 -3.12481 0.00546 -3.13979 -3.13626 0.00168 -0.00562 3.13973 3.13596 -0.00187 -0.00069 3.13461 -3.12674 0.00855 0.00068 -3.13464 3.12692 -0.00841 0.00392 3.14019 -3.13400 0.00227 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-0.00006 -0.00010 0.00005 0.00005 0.00005 0.00005 0.00004 -0.00007 -0.00007 0.00003 0.00013 -0.00010 0.00013 -0.00010 -0.00005 0.00015 -0.00007 0.00012 -0.00011 0.00012 -0.00011 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00019 0.00017 0.00002 0.00063 -0.00057 -0.00006 0.00016 -0.00023 0.00008 0.00085 0.00001 -0.00087 -0.00006 0.00033 -0.00027 0.00023 0.00002 -0.00025 0.00001 -0.00014 0.00013 -0.00004 -0.00004 0.00008 -0.00004 -0.00003 0.00005 -0.00046 0.00078 -0.00033 -0.00008 -0.00009 0.00018 0.00009 0.00012 0.00015 0.00057 -0.00050 -0.00047 -0.00008 0.00012 -0.00004 -0.00008 0.00013 -0.00005 0.00020 0.00015 0.00011 -0.00044 0.00023 -0.00026 -0.00013 0.00010 0.00002 -0.00013 0.00010 0.00002 0.00007 0.00005 -0.00012 0.00007 0.00005 -0.00012 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 -0.00006 0.00003 0.00003 0.00008 -0.00004 -0.00004 0.00009 0.00018 0.00002 0.00011 -0.00030 -0.00018 -0.00023 -0.00011 -0.00030 0.00028 -0.00038 0.00020 -0.00001 -0.00011 -0.00006 -0.00016 -0.00119 0.00042 -0.00115 0.00047 0.00048 -0.00040 0.00001 0.00043 -0.00045 -0.00004 -0.00011 0.00056 -0.00005 0.00062 0.00094 -0.00069 0.00088 -0.00075 -0.00111 -0.00079 -0.00063 -0.00106 -0.00073 -0.00058 0.00000 -0.00009 0.00008 -0.00001 -0.00019 -0.00003 -0.00009 0.00007 0.00053 -0.00019 0.00041 -0.00030 0.00030 0.00014 0.00016 0.00000 -0.00002 -0.00024 0.00014 -0.00008 -0.00021 -0.00003 -0.00079 -0.00061 0.00021 0.00003 0.00079 0.00062 0.00002 -0.00010 0.00023 0.00011 -0.00002 0.00010 -0.00023 -0.00011 0.00018 0.00044 0.00000 0.00025 -0.00018 -0.00042 0.00000 -0.00024 -0.00013 -0.00017 0.00000 -0.00004 0.00012 0.00016 0.00000 0.00004 0.00042 0.00000 0.00017 -0.00025 -0.00042 0.00000 -0.00018 0.00024 0.00001 -0.00009 0.00005 -0.00005 -0.00001 0.00009 -0.00005 0.00005 2.39314 2.39489 2.63812 2.72301 2.73840 2.63570 2.69671 2.79345 2.73340 2.66233 2.79781 2.66481 2.71648 2.73255 2.62597 2.81139 2.05453 2.67045 2.67048 2.68326 2.68326 2.08319 2.08320 2.07903 2.66937 2.06962 2.66937 2.06964 2.08306 2.07837 2.08318 2.66968 2.07115 2.66970 2.07115 2.67306 2.06957 2.67307 2.06957 2.67223 2.07048 2.67223 2.07048 2.06985 2.07072 1.88673 2.25210 2.14435 2.07784 2.16827 2.03707 2.20585 2.05899 2.01835 2.25024 1.88944 2.14350 1.88245 2.12113 2.27961 1.88316 2.12598 2.27404 1.88300 2.19442 2.20577 2.10920 2.20287 1.97112 2.08945 2.08937 2.10385 2.11448 2.12177 2.04693 2.10537 2.10530 2.07214 1.93817 1.93833 1.85944 1.90514 1.91116 1.91101 2.08788 2.08514 2.11016 2.08789 2.08517 2.11013 1.92288 1.86686 1.92316 1.93123 1.88949 1.93056 2.10628 2.08009 2.09672 2.10626 2.08007 2.09675 2.09655 2.09002 2.09661 2.09654 2.09003 2.09661 2.09627 2.09122 2.09568 2.09628 2.09122 2.09567 2.09354 2.09482 2.09482 2.08913 2.09701 2.09702 -3.14113 0.00009 0.00197 -3.14000 -0.00017 -3.14146 3.14003 -0.00125 -1.59140 1.58443 1.55189 -1.55546 3.14145 0.00029 0.00041 -3.14076 3.14093 0.00030 -0.00117 3.14138 1.05994 -1.06351 3.13986 -2.08111 2.07862 -0.00120 -3.14127 0.00086 -0.00012 -3.14118 -3.14155 -0.00092 0.00048 3.14111 2.10386 0.00381 -2.09558 -1.03813 -3.13818 1.04561 0.00003 -3.14157 3.14127 -0.00032 -0.00013 -3.14156 3.14146 0.00003 -3.14124 -0.00022 0.00036 3.14138 0.00019 -3.14157 3.14143 -0.00032 -1.58496 1.58649 1.55702 -1.55471 -3.12291 0.01899 -0.01584 3.12606 3.12299 -0.01877 0.01592 -3.12584 -3.11363 0.01245 -0.00134 3.12474 3.11364 -0.01262 0.00134 -3.12492 0.00565 -3.13935 -3.13626 0.00193 -0.00580 3.13930 3.13596 -0.00212 -0.00081 3.13444 -3.12674 0.00851 0.00081 -3.13448 3.12692 -0.00837 0.00434 3.14019 -3.13384 0.00202 -0.00426 -3.14012 3.13381 -0.00205 0.00297 3.13783 -3.13226 0.00259 -0.00297 -3.13782 3.13230 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000769 0.000104 0.004708 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.477033e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 11 11 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 12 6 8 11 6 12 14 10 12 17 7 9 10 9 13 26 15 16 18 19 27 28 29 20 30 21 31 32 33 34 22 35 23 36 24 37 24 38 25 39 25 40 41 42 1.2668 1.2678 1.396 1.441 1.449 1.3943 1.4273 1.4782 1.4471 1.4082 1.4804 1.41 1.4377 1.4457 1.3896 1.4878 1.0872 1.4131 1.4131 1.4199 1.4199 1.1024 1.1024 1.1002 1.4125 1.0952 1.4125 1.0953 1.1023 1.0997 1.1024 1.4127 1.0961 1.4127 1.0961 1.4145 1.0952 1.4145 1.0952 1.4141 1.0956 1.4141 1.0956 1.0953 1.0958 -DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 8 6 6 12 10 10 12 3 3 4 6 6 9 3 3 9 7 7 8 1 1 5 3 3 15 2 2 4 8 8 18 4 4 4 27 27 28 11 11 20 11 11 21 5 5 5 32 32 33 13 13 22 13 13 23 15 15 24 16 16 24 18 18 25 19 19 25 20 20 21 22 22 23 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 8 11 11 12 14 14 12 17 17 4 7 7 9 10 10 9 13 13 8 26 26 5 7 7 15 16 16 4 5 5 18 19 19 27 28 29 28 29 29 20 30 30 21 31 31 32 33 34 33 34 34 22 35 35 23 36 36 24 37 37 24 38 38 25 39 39 25 40 40 21 41 41 23 42 42 108.1127 129.0263 122.8609 119.0153 124.2656 116.7191 126.3767 117.9851 115.6382 128.8806 108.2559 122.8635 107.86 121.5127 130.6272 107.8843 121.8085 130.3072 107.8871 125.7389 126.3741 120.8507 126.217 112.9323 119.7192 119.7137 120.5387 121.1768 121.5237 117.2995 120.6336 120.6297 118.7148 111.044 111.0511 106.5299 109.1236 109.5298 109.5194 119.6315 119.4626 120.9059 119.6317 119.4642 120.9041 110.1615 106.9545 110.1828 110.6767 108.2464 110.6276 120.6879 119.1742 120.1319 120.6873 119.1734 120.1335 120.1194 119.7466 120.1336 120.1187 119.7469 120.134 120.1076 119.8126 120.0788 120.108 119.8124 120.0786 119.954 120.0227 120.0226 119.6941 120.1524 120.1524 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 6 6 11 11 6 6 8 8 12 12 14 14 6 6 14 14 6 6 6 12 12 12 12 12 17 17 10 10 17 17 10 10 10 12 12 12 3 3 4 4 6 6 10 10 6 6 9 9 3 3 13 13 3 3 9 9 3 3 16 16 3 3 15 15 8 8 19 19 8 8 18 18 11 11 30 30 11 11 31 31 13 13 35 35 13 13 36 36 15 15 37 37 16 16 38 38 18 18 39 39 19 19 40 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 8 8 8 8 11 11 11 11 6 6 6 6 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 17 17 17 17 17 17 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 4 7 4 7 9 13 9 13 15 16 15 16 3 7 3 7 2 5 2 5 27 28 29 27 28 29 1 7 1 7 2 4 2 4 32 33 34 32 33 34 9 10 9 10 8 26 8 26 1 5 1 5 7 26 7 26 18 19 18 19 20 30 20 30 21 31 21 31 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 25 39 25 39 25 40 25 40 21 41 21 41 20 41 20 41 23 42 23 42 22 42 22 -179.9787 -0.0055 0.1116 -179.9152 0.0074 -179.982 179.9239 -0.0655 -91.1637 90.765 88.9384 -89.1329 179.9924 0.0227 0.0267 -179.943 180.0303 -0.0074 -0.0014 179.9609 60.7028 -60.9118 179.8998 -119.2636 119.1218 -0.0666 -179.975 0.0173 -0.0037 -180.0115 -180.051 -0.0131 -0.0228 180.015 120.6059 0.2634 -120.032 -59.4198 -179.7623 59.9423 0.0016 -179.9932 179.9767 -0.0181 0.003 -179.9969 179.9972 -0.0027 -180.0098 -0.0016 -0.0033 180.005 -0.0063 -180.0064 179.9819 -0.0182 -90.8103 90.913 89.2029 -89.0738 -178.9174 1.0897 -0.8622 179.1449 178.922 -1.0775 0.8668 -179.1327 -178.3993 0.7188 -0.0901 179.028 178.3994 -0.729 0.0902 -179.0383 0.3129 -179.8965 -179.6943 0.0962 -0.3221 179.8932 179.6775 -0.1073 -0.0393 179.5998 -179.149 0.4902 0.0392 -179.6019 179.1593 -0.4818 0.2246 179.9198 -179.5651 0.1301 -0.22 -179.9152 179.5639 -0.1312 0.1696 179.7894 -179.4686 0.1512 -0.1696 -179.7893 179.4706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2328999999998 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4.405942 2.880410 4.211181 4.528318 5.032623 4.918069 2.837825 3.208635 5.523396 1.102411 2.850314 3.537365 5.597378 6.032559 6.387486 3.541073 4.113257 7.229933 7.528890 4.114569 7.903328 6.098836 0.000000 6.168445 3.510104 3.137316 2.137990 4.405741 2.881835 4.212675 4.530916 5.034840 4.918861 2.839251 3.207833 5.526188 1.102420 3.540831 2.847597 5.596801 6.388675 6.037007 4.115428 3.537817 7.530362 7.234134 4.113823 7.906173 6.101111 1.796367 0.000000 6.022278 2.183866 4.155509 2.078632 3.848157 3.392312 4.539395 5.506866 5.687749 4.800380 4.173157 2.442855 6.705931 1.100158 4.547781 4.544550 4.737665 7.436415 7.438358 5.199120 5.196226 8.694181 8.695847 5.493701 9.263017 6.708856 1.799040 1.798933 0.000000 6.618780 5.966510 2.687586 3.942302 5.819945 3.467098 4.406045 3.425006 4.379531 5.589586 2.172317 5.186719 3.757168 3.810040 1.095249 3.440914 7.196753 3.628794 4.874886 2.187223 3.924759 4.663928 5.688430 3.447936 5.601413 5.272109 3.004317 4.101396 4.746257 0.000000 6.613580 5.957956 2.687518 3.935309 5.812114 3.462342 4.401987 3.427439 4.379053 5.583727 2.172354 5.178412 3.763640 3.804475 3.440928 1.095255 7.188376 4.881097 3.638117 3.924751 2.187211 5.696414 4.674430 3.447928 5.611194 5.272309 4.096337 2.999842 4.740972 4.335546 0.000000 3.561812 2.690814 6.086450 4.073209 2.128783 4.711410 4.409471 6.620855 5.750352 3.240181 7.118643 2.728556 8.094846 5.075146 7.917499 7.631430 1.102331 9.018352 8.773264 9.065974 8.817688 10.394078 10.181968 9.472566 10.922252 6.195935 5.901353 5.622763 4.756988 7.810437 7.290210 0.000000 2.246131 3.799746 6.008054 4.506254 2.085814 4.694953 3.921462 6.194852 5.070231 2.490432 7.260171 3.346538 7.625708 5.798593 7.995995 7.990314 1.099743 8.414841 8.412615 9.289646 9.284735 9.777395 9.775482 9.871406 10.395256 5.258826 6.440877 6.439420 5.735469 7.709249 7.698941 1.811261 0.000000 3.556090 2.697864 6.086451 4.076073 2.129113 4.711812 4.407378 6.618990 5.747196 3.236942 7.120274 2.732708 8.092793 5.079337 7.637864 7.915650 1.102413 8.770879 9.016495 8.824586 9.065577 10.179484 10.392056 9.476189 10.919936 6.191459 5.627050 5.905202 4.762092 7.299534 7.804986 1.786457 1.810792 0.000000 6.277815 7.785976 3.479264 5.625797 6.651021 4.449429 4.479595 2.731495 3.512598 5.729256 3.803612 6.667639 2.175946 6.182954 3.629197 4.883418 7.995465 1.096063 3.435150 4.623171 5.659536 2.179802 3.919192 5.551896 3.443090 3.800138 5.735113 6.380910 7.195733 3.175831 5.380157 8.768257 8.086288 8.312528 0.000000 6.275702 7.786874 3.480462 5.626680 6.650103 4.449635 4.478499 2.731399 3.511058 5.727729 3.804428 6.667795 2.175936 6.185602 4.880761 3.633965 7.994405 3.435145 1.096062 5.656912 4.626623 3.919204 2.179824 5.551861 3.443106 3.797730 6.380988 5.740746 7.199201 5.375772 3.184933 8.315052 8.082202 8.766701 4.338027 0.000000 9.012645 7.590305 4.647267 5.750333 7.964930 5.559494 6.700756 5.472314 6.647201 7.909502 3.434433 7.065223 5.386938 5.019104 2.174754 3.924743 9.322813 5.150497 6.095477 1.095152 3.442790 5.667493 6.538910 2.180739 6.344067 7.551308 4.107246 4.967599 5.816688 2.518455 5.019868 9.787063 9.964595 9.385247 4.966975 6.598323 0.000000 9.008759 7.583335 4.647220 5.745365 7.959053 5.556442 6.698039 5.473913 6.646922 7.905273 3.434453 7.058928 5.391631 5.014649 3.924756 2.174759 9.316169 6.100869 5.157042 3.442792 1.095151 6.546332 5.676202 2.180746 6.353019 7.551510 4.964489 4.102181 5.812107 5.019876 2.518436 9.375635 9.956468 9.784593 6.602475 4.972441 4.349290 0.000000 8.511676 10.166932 5.538621 7.913743 9.056929 6.718222 6.768993 4.700619 5.600884 8.060395 5.483313 9.051827 3.451029 8.303757 5.216510 6.159790 10.418689 2.176027 3.918843 5.693167 6.566845 1.095648 3.439812 6.355767 2.180160 5.666250 7.811326 8.298846 9.366673 5.026639 6.649986 11.149047 10.460403 10.792816 2.507618 5.014791 5.874127 7.316024 0.000000 8.510093 10.167665 5.539418 7.914419 9.056269 6.718392 6.768271 4.700574 5.599903 8.059305 5.483953 9.051978 3.451026 8.305802 6.155250 5.222882 10.417884 3.918833 2.176030 6.562296 5.698830 3.439810 1.095648 6.355849 2.180154 5.664592 8.298236 7.816338 9.369412 6.642463 5.037808 10.795476 10.457233 11.147159 5.014779 2.507646 7.308576 5.883588 4.347565 0.000000 9.994074 8.277198 5.365161 6.463135 8.839675 6.349927 7.590475 6.251080 7.529431 8.840966 3.916330 7.831969 6.043645 5.520424 3.441769 3.441766 10.215792 6.212904 6.212870 2.179696 2.179698 6.537109 6.537075 1.095330 6.693392 8.464616 4.965782 4.964610 6.278260 4.354494 4.354484 10.448533 10.913091 10.452661 6.439789 6.439566 2.512356 2.512365 6.979165 6.979079 0.000000 9.438971 11.176082 6.328205 8.845403 10.053196 7.609716 7.668130 5.429901 6.400717 9.009275 6.159184 10.040875 3.942458 9.189395 6.295580 6.301672 11.446612 3.442788 3.442795 6.580827 6.586739 2.181069 2.181066 6.724555 1.095793 6.404498 8.894366 8.897201 10.289234 6.508428 6.518651 12.012850 11.470742 12.010464 4.349212 4.349232 6.994760 7.004615 2.513630 2.513623 7.235557 0.000000 0.3576289 0.1607303 0.1206950 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= 275 277 277 277 277 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 88147 LenC2= 14742 LenP2D= 46660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.48D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1085.15393927359 -1084.74024569848 0.413693575113 -1085.50049023918 -0.760244540698 -1085.61725914325 -0.116768904069 -1085.63395470873 -0.016695565487 -1085.64082612865 -0.006871419916 -1085.64199010846 -0.001163979811 -1085.64204113471 -0.000051026248 -1085.64205149599 -0.000010361280 -1085.64157140401 0.000480091976 -1085.64157131384 0.000000090169 -1085.64157185713 -0.000000543284 -1085.64157284056 -0.000000983433 -1085.64157294142 -0.000000100858 -1085.64157294555 -0.000000004135 -1085.64157294613 -0.000000000579 -1085.64157294622 -0.000000000085 -1085.64157294620 0.000000000021 -1085.64157295 18 1.081158173285e+03 -6.725932986077e+03 2.460191623955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47830724e+00 -1.65782284e+00 1.28745195e-03 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016923613 0.076801229 -0.000062221 -0.050554218 -0.043882773 0.000027844 -0.009237441 0.003627495 0.000001455 0.006049901 0.002251261 0.000023601 -0.001397760 -0.007409107 -0.000073152 -0.008858412 0.005930006 -0.000024494 0.005203975 -0.005003503 -0.000020639 -0.005125396 -0.004335012 0.000019408 -0.004636401 -0.004316635 -0.000021026 0.008546671 -0.068100048 0.000110746 -0.004887946 0.010433398 0.000004207 0.045882945 0.036222304 -0.000007790 -0.006626389 -0.001991083 -0.000003899 -0.007925514 -0.005382268 -0.000002952 -0.001355534 0.004568556 0.002465642 -0.001382060 0.004572572 -0.002472586 -0.000134171 0.002706928 -0.000108648 -0.000240039 -0.000469754 0.005002028 -0.000249043 -0.000449611 -0.005012213 0.003588603 -0.005233819 0.010476432 0.003538476 -0.005277168 -0.010473357 0.005497589 0.001074571 0.009680153 0.005503874 0.001093832 -0.009675788 0.006153223 -0.009451353 0.000000362 0.010371628 0.001799458 0.000002527 0.002548336 0.008062760 -0.000002725 0.000775570 0.000524799 -0.000745719 0.000772188 0.000504743 0.000746379 0.002752657 0.008801820 -0.000019873 -0.001838060 0.002241822 0.001775973 -0.001837804 0.002240944 -0.001778050 0.001009449 -0.001620978 0.000273125 0.006172149 -0.004509161 0.000070482 0.000901227 -0.001607111 -0.000186000 -0.002871648 -0.000188690 0.003294369 -0.002870873 -0.000192165 -0.003289308 0.000946444 -0.001496434 0.002834548 0.000932870 -0.001505581 -0.002834175 0.002465571 0.000557389 0.003985521 0.002466164 0.000563486 -0.003981711 0.002116809 -0.003070056 0.000000165 0.004756004 0.000912935 0.000001356 0.076801229 0.012851164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1085.65444229211 -1085.65450420080 -0.000061908692 -1085.65449408604 0.000010114760 -1085.65450521792 -0.000011131877 -1085.65406739694 0.000437820981 -1085.65406850157 -0.000001104633 -1085.65406815265 0.000000348921 -1085.65406867813 -0.000000525482 -1085.65406871450 -0.000000036363 -1085.65406871709 -0.000000002595 -1085.65406871760 -0.000000000510 -1085.65406871772 -0.000000000115 -1085.65406871774 -0.000000000022 -1085.65406872 13 1.080331409517e+03 -6.698827045338e+03 2.447035092122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739067 -18.730753 -14.073389 -14.068238 -14.048364 -10.034441 -10.002842 -9.992481 -9.974274 -9.944685 -9.935419 -9.935043 -9.935018 -9.934104 -9.933982 -9.933607 -9.929711 -9.917497 -9.916760 -9.916725 -9.916343 -9.916314 -9.914063 -9.909870 -9.902239 -0.977883 -0.939631 -0.933937 -0.878955 -0.848585 -0.808052 -0.787484 -0.753811 -0.714580 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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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.264812 -0.280611 -0.353111 -0.189378 -0.224101 0.191206 0.134961 0.232549 -0.467188 0.106581 0.425695 0.221050 0.292512 -0.646802 -0.356111 -0.356380 -0.601726 -0.378360 -0.378285 -0.212865 -0.212890 -0.221468 -0.221446 -0.232461 -0.236058 0.288983 0.251245 0.251347 0.286713 0.257143 0.257292 0.245951 0.269828 0.245833 0.237718 0.237712 0.236157 0.236164 0.229790 0.229790 0.236342 0.231492 0.00000 2.64295438e+00 -1.71546996e+00 9.29349536e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7177 -4.3603 0.0024 8.0087 -150.8180 -150.2677 -132.6801 -0.6891 0.0168 0.0180 -6.2294 -5.6791 11.9085 -0.6891 0.0168 0.0180 122.4403 -77.8687 0.1012 88.8730 33.3688 0.0705 27.1352 -5.6874 -0.0117 -0.0723 -7565.5771 -3428.3539 -601.0328 -69.2740 -0.3369 -25.5988 0.6144 -0.7822 0.3786 -1996.3015 -1310.4219 -630.2790 0.0716 -0.4553 6.9941 0 -1085.6540687 5.454E-9 1.968E-4 -4.6313835,-4.2222886,8.8536721,-0.5123158,0.0124642,0.0133843 C01 [X(C20H17N3O2)] 2.6429544 -1.71547 0.0009293 @ 0.000153547 -0.000542556 -0.000009952 0.000673602 0.000411990 -0.000032836 0.000087389 0.000134490 -0.000008559 -0.000700806 0.000038613 -0.000016264 0.000395749 0.000848018 -0.000017983 0.000507310 -0.000057210 -0.000001312 0.000191397 0.000025727 -0.000004223 -0.000102997 -0.000097949 0.000012712 -0.000037648 -0.000039364 -0.000011325 -0.000715499 0.000340304 0.000018967 0.000008218 -0.000085753 -0.000002907 -0.000393820 -0.001138335 0.000080529 -0.000001132 0.000035481 0.000002964 0.000107822 0.000039906 -0.000006793 -0.000006798 0.000112011 0.000051402 -0.000006185 0.000108603 -0.000051864 -0.000024448 -0.000076914 0.000016969 -0.000086395 -0.000030024 0.000075678 -0.000087692 -0.000031610 -0.000075593 0.000029356 -0.000016913 0.000000515 0.000028110 -0.000016302 -0.000001101 0.000041389 0.000007180 0.000023608 0.000040740 0.000007174 -0.000024006 0.000002993 -0.000068307 0.000000647 0.000020682 -0.000003542 0.000000278 -0.000010825 0.000045100 -0.000001918 -0.000092395 -0.000016168 -0.000000100 -0.000091160 -0.000016610 0.000004051 0.000004055 -0.000037922 0.000002950 0.000021512 -0.000008383 -0.000011925 0.000021672 -0.000008679 0.000011610 -0.000009600 0.000062848 0.000001174 -0.000043102 0.000058029 -0.000008919 0.000003552 0.000042655 -0.000016078 0.000015299 0.000001669 -0.000013440 0.000015196 0.000001702 0.000013144 0.000000233 -0.000021867 0.000011996 0.000000550 -0.000021936 -0.000011819 0.000016765 0.000004387 0.000005509 0.000016636 0.000003982 -0.000005681 0.000005044 0.000005110 0.000000031 0.000001684 0.000001367 -0.000000136 314.2328999999998 AuxInfo=1/0/N:14,17,25,24,22,23,20,21,18,19,15,16,9,13,11,7,8,6,10,12,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:42O1O1NNNC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s7s8;s1s5s7;s3;s2s4s5;s8;s4;s11;s11;s5;s13;s13;s15;s16;s18;s19;s20s21;s22s23;s9;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000258163 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:14,17,25,24,22,23,20,21,18,19,15,16,9,13,11,7,8,6,10,12,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:42O1O1NNNC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s7s8;s1s5s7;s3;s2s4s5;s8;s4;s11;s11;s5;s13;s13;s15;s16;s18;s19;s20s21;s22s23;s9;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21636.inp" -scrdir="/scratch/" chk=000258163-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 000258163 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001115 0.000197 0.013929 0.003449 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.721408e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.8064718692 284 668 284 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 42 42 42 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 0 314.2328999999998 AuxInfo=1/0/N:14,17,25,24,22,23,20,21,18,19,15,16,9,13,11,7,8,6,10,12,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:42O1O1NNNC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s7s8;s1s5s7;s3;s2s4s5;s8;s4;s11;s11;s5;s13;s13;s15;s16;s18;s19;s20s21;s22s23;s9;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697688 0.000000 4.693408 4.854664 0.000000 4.187986 2.349023 2.517209 0.000000 2.361968 2.336045 4.129945 2.421500 0.000000 3.679384 3.595198 1.395964 1.394313 2.749611 0.000000 2.420497 4.120114 2.273739 2.462865 2.411298 1.409967 0.000000 4.436629 5.882842 1.441041 3.663488 4.629169 2.296976 2.285860 0.000000 3.131017 5.528454 2.288585 3.639822 3.814681 2.301783 1.437652 1.389636 0.000000 1.266778 3.691126 3.649576 2.922859 1.447093 2.491757 1.445679 3.705047 2.619818 0.000000 6.110448 5.463618 1.449010 3.183837 5.269536 2.568215 3.692892 2.538154 3.673369 5.010103 0.000000 3.678324 1.267796 3.772258 1.427277 1.408169 2.431413 2.852421 4.680258 4.262704 2.548364 4.598583 0.000000 5.741751 7.306503 2.559323 5.022469 6.115499 3.712854 3.750720 1.487773 2.611395 5.138537 3.011824 6.132026 0.000000 5.663924 2.758285 3.105745 1.478171 3.756146 2.539675 3.839093 4.496848 4.829424 4.400016 3.078822 2.473717 5.637675 0.000000 6.914943 6.010120 2.475223 3.886265 6.008567 3.450864 4.558206 3.392612 4.523577 5.821352 1.413114 5.259989 3.630720 3.542192 0.000000 6.912098 6.005218 2.475168 3.882168 6.004210 3.448112 4.555960 3.394031 4.523326 5.818130 1.413129 5.255272 3.634584 3.538699 2.454215 0.000000 2.800015 2.723465 5.610122 3.752801 1.480422 4.229238 3.778931 6.048176 5.105211 2.509232 6.733089 2.445122 7.525805 4.917533 7.432488 7.427829 0.000000 6.514493 8.103947 3.443899 5.841111 6.946393 4.587779 4.630799 2.526339 3.500435 5.968557 3.678720 6.954812 1.419895 6.372332 3.768845 4.498604 8.334228 0.000000 6.513317 8.104461 3.444622 5.841626 6.945902 4.587917 4.630198 2.526288 3.499543 5.967720 3.679267 6.954920 1.419895 6.373834 4.494834 3.774161 8.333653 2.443251 0.000000 8.294896 6.962453 3.766769 4.993595 7.258877 4.743770 5.922225 4.660920 5.872443 7.173202 2.442499 6.370360 4.640718 4.305740 1.412503 2.829602 8.657167 4.659065 5.262419 0.000000 8.292519 6.958169 3.766738 4.990370 7.255244 4.741755 5.920496 4.661981 5.872269 7.170576 2.442516 6.366425 4.643794 4.302809 2.829616 1.412503 8.653135 5.265846 4.663261 2.449469 0.000000 7.812070 9.474780 4.725912 7.182335 8.339077 5.943896 5.995637 3.824615 4.792227 7.329555 4.727016 8.336266 2.461533 7.612108 4.706123 5.310720 9.725709 1.412669 2.823221 5.288715 5.832312 0.000000 7.811093 9.475225 4.726442 7.182758 8.338672 5.944006 5.995177 3.824583 4.791577 7.328877 4.727443 8.336360 2.461531 7.613370 5.305883 4.712235 9.725221 2.823211 1.412676 5.827702 5.294081 2.445473 0.000000 8.905111 7.390381 4.269843 5.462488 7.808132 5.272668 6.498192 5.182343 6.443508 7.761115 2.821001 6.856728 5.074682 4.638800 2.449752 2.449748 9.207081 5.337926 5.338000 1.414527 1.414532 5.825211 5.825278 0.000000 8.389798 10.094421 5.254554 7.770284 8.958429 6.520763 6.576552 4.334167 5.325804 7.926777 5.174915 8.951156 2.846670 8.165263 5.398660 5.404512 10.355449 2.449364 2.449372 5.840597 5.846084 1.414081 1.414078 6.054891 0.000000 3.086567 6.352341 3.344123 4.639114 4.398391 3.350190 2.252703 2.214728 1.087184 3.021642 4.679723 5.088408 3.008003 5.888846 5.479832 5.479962 5.511527 3.752692 3.751270 6.813095 6.813225 4.900596 4.899509 7.392067 5.387429 0.000000 6.167493 3.511561 3.134910 2.137894 4.405941 2.880410 4.211181 4.528318 5.032623 4.918069 2.837825 3.208635 5.523397 1.102411 2.850315 3.537365 5.597378 6.032559 6.387486 3.541074 4.113258 7.229933 7.528890 4.114570 7.903329 6.098837 0.000000 6.168445 3.510103 3.137316 2.137990 4.405741 2.881836 4.212675 4.530916 5.034841 4.918861 2.839252 3.207833 5.526188 1.102420 3.540831 2.847598 5.596801 6.388675 6.037007 4.115428 3.537818 7.530362 7.234135 4.113824 7.906174 6.101111 1.796367 0.000000 6.022279 2.183866 4.155509 2.078632 3.848157 3.392312 4.539395 5.506866 5.687749 4.800380 4.173157 2.442856 6.705931 1.100158 4.547781 4.544550 4.737665 7.436415 7.438358 5.199120 5.196226 8.694180 8.695847 5.493701 9.263017 6.708856 1.799040 1.798932 0.000000 6.618780 5.966510 2.687585 3.942302 5.819945 3.467097 4.406045 3.425006 4.379530 5.589586 2.172317 5.186719 3.757167 3.810039 1.095248 3.440914 7.196753 3.628793 4.874885 2.187223 3.924759 4.663927 5.688430 3.447936 5.601413 5.272110 3.004317 4.101396 4.746257 0.000000 6.613580 5.957956 2.687518 3.935308 5.812114 3.462342 4.401988 3.427439 4.379053 5.583727 2.172354 5.178412 3.763640 3.804474 3.440928 1.095256 7.188376 4.881097 3.638117 3.924752 2.187210 5.696413 4.674429 3.447928 5.611194 5.272309 4.096337 2.999843 4.740973 4.335546 0.000000 3.561813 2.690814 6.086450 4.073209 2.128783 4.711411 4.409471 6.620856 5.750353 3.240181 7.118644 2.728556 8.094847 5.075147 7.917499 7.631430 1.102331 9.018353 8.773264 9.065975 8.817688 10.394078 10.181968 9.472567 10.922253 6.195935 5.901354 5.622763 4.756988 7.810438 7.290211 0.000000 2.246130 3.799747 6.008054 4.506255 2.085814 4.694953 3.921461 6.194852 5.070231 2.490432 7.260171 3.346538 7.625708 5.798593 7.995995 7.990314 1.099743 8.414841 8.412615 9.289646 9.284736 9.777395 9.775482 9.871406 10.395256 5.258827 6.440877 6.439420 5.735470 7.709248 7.698941 1.811261 0.000000 3.556089 2.697865 6.086452 4.076074 2.129113 4.711813 4.407378 6.618990 5.747196 3.236942 7.120274 2.732708 8.092793 5.079337 7.637865 7.915650 1.102413 8.770880 9.016495 8.824587 9.065578 10.179485 10.392057 9.476190 10.919937 6.191459 5.627051 5.905202 4.762093 7.299535 7.804987 1.786457 1.810791 0.000000 6.277815 7.785976 3.479264 5.625796 6.651021 4.449428 4.479595 2.731495 3.512597 5.729256 3.803612 6.667638 2.175946 6.182953 3.629196 4.883418 7.995465 1.096063 3.435150 4.623171 5.659536 2.179802 3.919193 5.551896 3.443091 3.800139 5.735112 6.380910 7.195733 3.175830 5.380156 8.768257 8.086287 8.312528 0.000000 6.275702 7.786873 3.480462 5.626680 6.650103 4.449635 4.478499 2.731398 3.511058 5.727729 3.804428 6.667795 2.175937 6.185601 4.880761 3.633966 7.994405 3.435146 1.096063 5.656912 4.626623 3.919204 2.179824 5.551862 3.443107 3.797730 6.380988 5.740747 7.199201 5.375771 3.184933 8.315053 8.082202 8.766701 4.338027 0.000000 9.012645 7.590305 4.647267 5.750333 7.964930 5.559494 6.700756 5.472314 6.647201 7.909502 3.434434 7.065223 5.386938 5.019104 2.174755 3.924743 9.322813 5.150497 6.095476 1.095152 3.442790 5.667493 6.538910 2.180738 6.344067 7.551308 4.107247 4.967599 5.816689 2.518456 5.019869 9.787063 9.964596 9.385248 4.966975 6.598324 0.000000 9.008759 7.583335 4.647220 5.745365 7.959053 5.556442 6.698039 5.473912 6.646921 7.905273 3.434453 7.058928 5.391631 5.014648 3.924756 2.174759 9.316168 6.100869 5.157042 3.442791 1.095151 6.546332 5.676201 2.180747 6.353019 7.551510 4.964490 4.102181 5.812107 5.019876 2.518436 9.375635 9.956468 9.784594 6.602475 4.972441 4.349290 0.000000 8.511676 10.166932 5.538621 7.913743 9.056929 6.718221 6.768992 4.700619 5.600883 8.060394 5.483313 9.051826 3.451028 8.303756 5.216509 6.159790 10.418689 2.176026 3.918843 5.693168 6.566845 1.095649 3.439812 6.355767 2.180160 5.666250 7.811326 8.298846 9.366673 5.026638 6.649985 11.149047 10.460403 10.792816 2.507618 5.014792 5.874127 7.316024 0.000000 8.510093 10.167665 5.539418 7.914419 9.056269 6.718392 6.768271 4.700574 5.599903 8.059304 5.483953 9.051978 3.451026 8.305801 6.155250 5.222882 10.417883 3.918833 2.176030 6.562296 5.698829 3.439810 1.095647 6.355849 2.180153 5.664592 8.298237 7.816339 9.369412 6.642462 5.037808 10.795476 10.457233 11.147159 5.014779 2.507646 7.308576 5.883588 4.347565 0.000000 9.994074 8.277198 5.365160 6.463134 8.839675 6.349926 7.590475 6.251079 7.529431 8.840966 3.916330 7.831969 6.043644 5.520424 3.441769 3.441766 10.215792 6.212904 6.212869 2.179695 2.179699 6.537108 6.537074 1.095329 6.693392 8.464616 4.965782 4.964610 6.278260 4.354494 4.354484 10.448533 10.913091 10.452661 6.439788 6.439566 2.512355 2.512365 6.979164 6.979079 0.000000 9.438971 11.176082 6.328205 8.845403 10.053197 7.609715 7.668130 5.429901 6.400717 9.009276 6.159184 10.040875 3.942458 9.189394 6.295580 6.301672 11.446613 3.442788 3.442795 6.580827 6.586739 2.181069 2.181066 6.724555 1.095793 6.404498 8.894367 8.897202 10.289234 6.508428 6.518651 12.012851 11.470743 12.010464 4.349213 4.349232 6.994760 7.004615 2.513631 2.513623 7.235556 0.000000 C20H17N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:14,17,25,24,22,23,20,21,18,19,15,16,9,13,11,7,8,6,10,12,4,5,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:42O1O1NNNC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s3;s7s8;s1s5s7;s3;s2s4s5;s8;s4;s11;s11;s5;s13;s13;s15;s16;s18;s19;s20s21;s22s23;s9;s14;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576289 0.1607303 0.1206950 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= 88147 LenC2= 14742 LenP2D= 46660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.48D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1085.16541771446 -1084.42160846731 0.743809247148 -1085.24796038461 -0.826351917305 -1085.62471395113 -0.376753566520 -1085.62703569214 -0.002321741011 -1085.65287963140 -0.025843939261 -1085.65419761058 -0.001317979176 -1085.65439988983 -0.000202279247 -1085.65443910416 -0.000039214331 -1085.65444553494 -0.000006430786 -1085.65405739938 0.000388135562 -1085.65405915379 -0.000001754407 -1085.65405753251 0.000001621281 -1085.65406367570 -0.000006143195 -1085.65406385944 -0.000000183737 -1085.65406386564 -0.000000006196 -1085.65406386611 -0.000000000478 -1085.65406386646 -0.000000000343 -1085.65406386640 0.000000000061 -1085.65406387 19 1.080331447549e+03 -6.698827129390e+03 2.447035146105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 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= 760000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 5.71D+02 1.17D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.47D+02 3.13D+00. 126 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 8.30D-01 7.73D-02. 126 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 7.69D-04 2.81D-03. 105 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.98D-07 5.79D-05. 20 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.60D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 4.02D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 632 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.754 12.456 229.199 -0.056 0.008 174.802 532.110 34.553 452.133 -0.224 0.008 375.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7933.900S 2018-02-22T10:30:52.000+01:00 -18.73907 -18.73075 -14.07339 -14.06824 -14.04836 -10.03444 -10.00284 -9.99248 -9.97427 -9.94468 -9.93542 -9.93504 -9.93502 -9.93410 -9.93398 -9.93361 -9.92971 -9.91750 -9.91676 -9.91672 -9.91634 -9.91631 -9.91406 -9.90987 -9.90224 -0.97788 -0.93963 -0.93394 -0.87895 -0.84858 -0.80805 -0.78748 -0.75381 -0.71458 -0.70439 -0.69337 -0.68425 -0.67575 -0.65642 -0.64116 -0.59620 -0.58416 -0.57737 -0.56898 -0.55479 -0.55042 -0.52722 -0.52134 -0.48344 -0.47752 -0.46308 -0.45163 -0.44888 -0.43391 -0.42849 -0.41909 -0.41374 -0.40306 -0.40236 -0.40081 -0.39858 -0.38789 -0.38278 -0.37928 -0.37313 -0.36667 -0.35813 -0.35084 -0.34278 -0.34197 -0.34052 -0.33665 -0.33228 -0.32872 -0.32610 -0.31505 -0.31205 -0.26525 -0.25518 -0.25380 -0.23619 -0.23613 -0.23056 -0.22840 -0.22245 -0.20137 -0.17993 -0.07101 -0.06888 -0.05328 -0.04606 -0.04448 -0.03008 0.00424 0.05713 0.05754 0.06699 0.07456 0.08759 0.08898 0.09174 0.09804 0.10776 0.10975 0.11301 0.11447 0.12156 0.12312 0.13245 0.13337 0.13407 0.14634 0.15105 0.15302 0.15691 0.15869 0.16034 0.17950 0.18145 0.18434 0.18548 0.18946 0.19005 0.19750 0.20492 0.20886 0.21334 0.22224 0.22801 0.23396 0.23858 0.24242 0.25271 0.25862 0.25993 0.26401 0.27511 0.27552 0.27981 0.28603 0.29471 0.30313 0.30728 0.30764 0.31292 0.31526 0.31762 0.32678 0.33159 0.33680 0.34181 0.34340 0.34580 0.34865 0.35334 0.35830 0.36540 0.37424 0.37710 0.37839 0.38396 0.38756 0.39674 0.39950 0.40299 0.40423 0.41233 0.42284 0.42444 0.43011 0.43879 0.44629 0.44804 0.45121 0.45618 0.47043 0.47351 0.48699 0.48817 0.49455 0.50214 0.52660 0.53126 0.54571 0.55011 0.55091 0.58567 0.59060 0.59166 0.60215 0.60313 0.61114 0.61288 0.62186 0.62913 0.63513 0.64236 0.66126 0.67199 0.68329 0.68976 0.69687 0.69995 0.70077 0.73115 0.74328 0.77681 0.78524 0.79194 0.79421 0.82330 0.83278 0.84819 0.85126 0.85908 0.87737 0.88531 0.89530 0.90706 0.91083 0.92363 0.92715 0.94586 0.95346 0.96694 0.99835 1.00842 1.01887 1.02675 1.03553 1.03836 1.05914 1.08606 1.08950 1.09348 1.11868 1.13786 1.14171 1.14645 1.16015 1.16476 1.18485 1.19081 1.19919 1.21798 1.22222 1.24748 1.28089 1.31633 1.32388 1.35722 1.37338 1.43877 1.45445 1.50150 1.52012 1.57966 1.68657 1.73083 22.26138 22.33522 22.40035 22.42200 22.50101 22.52079 22.53539 22.54719 22.56584 22.56975 22.58975 22.60914 22.61852 22.64373 22.66547 22.66961 22.71117 22.74395 22.77058 22.77634 31.48493 31.50952 31.55943 41.55811 41.57686 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.264815 -0.280597 -0.353086 -0.189369 -0.224067 0.191224 0.134935 0.232565 -0.467192 0.106574 0.425689 0.221008 0.292492 -0.646803 -0.356102 -0.356372 -0.601741 -0.378340 -0.378264 -0.212870 -0.212896 -0.221472 -0.221450 -0.232464 -0.236065 0.288977 0.251247 0.251349 0.286711 0.257138 0.257288 0.245953 0.269830 0.245835 0.237713 0.237706 0.236156 0.236163 0.229790 0.229791 0.236342 0.231494 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 O O N N N C C C C C C C C C C C C C C C C C C C C -0.264815 -0.280597 -0.353086 -0.189369 -0.224067 0.191224 0.134935 0.232565 -0.178215 0.106574 0.425689 0.221008 0.292492 0.142503 -0.098963 -0.099085 0.159877 -0.140628 -0.140558 0.023286 0.023267 0.008318 0.008340 0.003878 -0.004571 0.00000 2.66510705e+00 1.68083199e+00 6.06805556e-05 3.17753853e+02 1.24564067e+01 2.29198821e+02 -5.56630485e-02 8.34179140e-03 1.74801516e+02 -44.4342 -12.7080 -4.9377 -3.1807 0.0002 0.0004 0.0010 3.5829 34.5175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.4023 -7.0024 34.1228 43.4559 45.5622 71.2035 81.3240 109.5101 121.3384 142.0514 167.3022 197.4080 199.5314 229.7446 250.3419 258.7095 261.2475 306.5206 325.7686 371.6468 376.7978 383.9423 402.1843 407.8792 412.1213 445.1197 455.4725 497.1156 514.7077 550.0353 564.3195 604.3088 613.3875 631.4295 661.9484 670.7218 673.6403 700.4456 704.2966 704.8067 736.6258 745.6144 763.8285 769.9495 796.0758 847.8688 850.5115 857.4059 909.0044 928.9356 932.9287 954.5798 961.0619 977.9455 981.5283 989.4760 991.1049 998.2706 1002.3158 1020.2163 1027.4584 1042.9804 1062.1603 1075.9014 1077.0542 1083.5123 1123.6899 1131.7497 1161.3477 1172.9403 1174.1992 1180.0302 1186.9486 1192.1790 1233.9414 1238.9398 1269.6040 1299.6460 1308.2640 1309.6111 1330.9572 1367.8365 1377.0811 1402.5843 1415.9619 1428.8487 1432.6812 1437.7415 1464.0910 1474.1805 1475.2879 1477.6799 1485.8528 1493.7644 1506.6358 1556.1040 1572.2387 1582.6987 1594.5472 1601.7823 1608.0379 1620.8940 1648.7362 3004.4845 3010.2685 3096.5404 3101.3711 3123.5809 3124.3274 3129.1831 3133.7118 3137.0383 3139.6772 3141.0066 3150.5982 3150.6707 3159.1058 3165.8121 3172.6461 3239.8737 3.9151 4.0341 5.2930 3.9847 5.3642 5.3138 4.7940 2.3658 1.3722 3.5083 8.0872 1.0940 5.1428 5.2155 5.0909 5.1166 6.2398 4.9931 2.9703 4.1052 6.1699 5.0304 2.8234 2.8541 5.8547 7.0770 7.2302 5.6764 5.2453 4.6457 4.5480 6.0777 6.6702 6.8596 5.0396 7.1239 6.1799 1.9628 10.0842 1.7787 2.9412 6.7427 3.5047 2.1890 2.4695 1.4218 1.2507 1.2389 3.4117 1.4333 1.5759 3.3371 6.1247 1.3894 1.3767 6.2174 6.1359 1.3206 1.3280 2.7121 2.0806 3.1387 2.1933 1.5711 1.5669 3.1696 1.2907 1.3075 2.3752 1.0541 1.0550 1.1355 1.1271 2.2796 3.4719 3.1467 5.1712 6.1754 1.3446 1.3662 5.4533 6.8252 9.0941 2.5822 1.2947 2.1906 1.6394 2.1950 1.9645 1.4516 1.0451 1.0766 2.6044 1.0449 3.5267 7.2637 7.3367 5.9758 6.4832 9.3319 6.2641 6.8303 10.6019 1.0333 1.0328 1.1028 1.1021 1.0999 1.0847 1.0879 1.0852 1.1022 1.0886 1.0925 1.0929 1.0969 1.0973 1.1018 1.1018 1.0989 0.0045 0.0001 0.0036 0.0044 0.0066 0.0159 0.0187 0.0167 0.0119 0.0417 0.1334 0.0251 0.1206 0.1622 0.1880 0.2018 0.2509 0.2764 0.1857 0.3341 0.5161 0.4369 0.2691 0.2798 0.5859 0.8261 0.8837 0.8265 0.8187 0.8281 0.8533 1.3077 1.4786 1.6114 1.3011 1.8882 1.6523 0.5674 2.9472 0.5206 0.9403 2.2086 1.2047 0.7646 0.9221 0.6022 0.5330 0.5366 1.6610 0.7287 0.8081 1.7916 3.3330 0.7829 0.7815 3.5865 3.5511 0.7754 0.7860 1.6632 1.2941 2.0117 1.4579 1.0715 1.0709 2.1924 0.9602 0.9867 1.8875 0.8544 0.8570 0.9316 0.9356 1.9090 3.1146 2.8458 4.9111 6.1456 1.3559 1.3805 5.6916 7.5237 10.1609 2.9930 1.5293 2.6351 1.9826 2.6732 2.4810 1.8587 1.3402 1.3850 3.3877 1.3737 4.7167 10.3630 10.6854 8.8195 9.7121 14.1067 9.5434 10.5730 16.9799 5.4958 5.5143 6.2301 6.2456 6.3227 6.2381 6.2761 6.2790 6.3906 6.3223 6.3505 6.3919 6.4152 6.4519 6.5059 6.5344 6.7962 0.0348 0.1109 0.0869 0.0049 0.3586 0.0663 0.1041 5.4902 2.0981 1.3530 3.7156 0.0327 1.6787 0.1016 0.9753 0.4177 0.6496 0.0779 6.2066 4.7649 0.0110 16.7578 0.0250 0.0370 20.8946 3.4538 8.7983 22.4532 1.1308 6.3272 5.6995 0.5231 0.0164 0.0432 14.4190 3.1822 1.8885 53.7515 5.0024 41.9779 56.5655 22.2043 9.7479 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