Gaussian 09 GINC-KIMIK2025 CBGUSER 000242641 EM64L-G09RevD.01 16-Jan-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 266.19009999999986 0 1 AuxInfo=1/0/N:20,16,17,12,13,14,15,18,19,7,10,8,21,9,11,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s1s4s6;s7;s2s3s4;s8;s8;s10;s10;s12;s13;s14;s15;s16s17;s5s18s19;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14332.inp" -scrdir="/scratch/" chk=000242641.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 000242641 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 16 16 14 14 14 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 9 11 6 11 24 9 11 25 21 35 36 7 8 9 10 22 23 12 13 14 15 16 26 17 27 18 28 19 29 20 30 20 31 21 32 21 33 34 1.2032 1.2063 1.493 1.4047 1.0137 1.4163 1.4436 1.0162 1.414 1.0095 1.0094 1.5467 1.5189 1.5726 1.5017 1.1128 1.1107 1.4053 1.4007 1.4047 1.4035 1.3955 1.0941 1.3994 1.0895 1.3915 1.092 1.3926 1.0906 1.3994 1.0894 1.3968 1.0893 1.4127 1.0868 1.4119 1.0867 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 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 6 6 11 9 9 11 21 21 35 3 3 3 7 7 8 6 6 6 10 10 22 6 6 12 1 1 4 7 7 14 2 2 3 8 8 16 8 8 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 5 5 18 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 24 24 11 25 25 35 36 36 7 8 9 8 9 9 10 22 23 22 23 23 12 13 13 4 6 6 14 15 15 3 4 4 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 20 31 31 21 32 32 21 33 33 17 34 34 18 19 19 113.2263 120.9828 123.6418 112.4212 124.7922 122.7514 116.5793 116.5688 112.2739 111.2916 112.559 101.5944 111.744 108.965 110.1868 112.3573 108.8903 109.8077 110.3491 110.3247 104.8338 118.7535 121.726 119.4998 124.5199 128.9574 106.5072 120.4367 120.266 119.2971 128.1067 125.7049 106.1852 120.2153 120.195 119.5824 120.0541 120.9157 119.0302 120.7683 119.6924 119.5382 120.8004 119.977 119.2221 120.1744 119.7913 120.0339 120.3236 119.6143 120.062 119.6592 119.9909 120.345 119.6233 119.997 120.3768 119.7326 120.0851 120.182 120.0006 120.0226 119.8494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 24 24 24 6 6 24 24 11 11 25 25 9 9 25 25 35 35 36 36 3 3 3 8 8 8 9 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 22 22 23 23 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 8 8 26 26 8 8 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 11 11 11 11 9 9 9 9 11 11 11 11 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 7 8 9 2 4 2 4 1 6 1 6 2 3 2 3 18 19 18 19 10 22 23 10 22 23 10 22 23 12 13 12 13 12 13 1 4 1 4 1 4 14 15 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 21 32 21 32 21 33 21 33 17 34 17 34 16 34 16 34 5 19 5 19 5 18 5 18 -113.5455 120.1243 2.3047 50.3729 -75.9573 166.2231 177.9019 -2.7206 14.4762 -166.1463 178.092 -0.5825 -4.0214 177.3041 -178.5966 2.0066 3.4671 -175.9297 -160.3213 23.7867 -23.9303 160.1778 -56.539 -179.0967 66.6449 70.2388 -52.3189 -166.5774 -167.7626 69.6797 -44.5788 -160.8529 20.8111 73.0605 -105.2754 -48.2331 133.431 -179.5656 -0.9701 -62.0196 116.5759 60.9168 -120.4877 -80.7508 99.4055 40.9793 -138.8644 156.3557 -23.488 -178.489 2.4954 -0.1153 -179.1308 178.4363 -1.6542 0.1125 -179.978 -179.9338 0.4536 -0.0886 -179.7012 179.9782 0.2524 0.1327 -179.5931 0.1037 -179.6571 179.1253 -0.6355 -0.0989 179.8293 179.99 -0.0818 -0.257 -179.4504 179.3561 0.1628 0.1699 179.5429 179.8978 -0.7292 -0.0886 -179.9019 179.6715 -0.1417 0.0862 179.8993 -179.8416 -0.0285 -175.3398 0.5593 3.8507 179.7498 175.3823 -0.5159 -3.9883 -179.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 11027 LenP2D= 36055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00480 0.00556 0.00670 0.00698 0.00943 0.01266 0.01293 0.01452 0.01506 0.01511 0.01811 0.01928 0.02022 0.02042 0.02049 0.02083 0.02087 0.02097 0.02103 0.02106 0.02111 0.02119 0.02125 0.02128 0.02134 0.02146 0.02695 0.04384 0.04601 0.05383 0.05614 0.06992 0.08753 0.09016 0.12830 0.12910 0.15250 0.15618 0.15886 0.15969 0.15996 0.15999 0.15999 0.16000 0.16001 0.16001 0.16004 0.16005 0.16035 0.19167 0.21678 0.21996 0.22013 0.22050 0.22852 0.23036 0.23508 0.24277 0.24907 0.24997 0.25021 0.25273 0.25579 0.26875 0.27131 0.30921 0.31650 0.32270 0.32503 0.33087 0.34431 0.34619 0.34770 0.34870 0.34889 0.34910 0.34995 0.35190 0.35273 0.37093 0.40576 0.40958 0.41322 0.41615 0.41716 0.42454 0.43798 0.44274 0.44614 0.44980 0.45327 0.45441 0.45654 0.45724 0.45943 0.46062 0.46238 0.46974 0.50299 0.86532 1.02218 RFO step: Lambda=-3.17545669D-08. 1 2 0.00101607 0.00000039 0.00000028 0.00000017 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 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 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 2.36888 2.36850 2.78504 2.62089 1.92700 2.63672 2.71065 1.92807 2.63708 1.91915 1.91913 2.98610 2.91204 2.95560 2.87064 2.08624 2.09079 2.68274 2.67321 2.68457 2.68399 2.66680 2.06967 2.67168 2.06842 2.65852 2.07168 2.66308 2.07460 2.67394 2.07066 2.66937 2.07074 2.69527 2.07320 2.69300 2.07301 2.07065 1.99420 2.13941 2.12329 1.97740 2.17540 2.12954 2.11014 2.10932 2.06367 1.93174 1.97904 1.76688 1.95311 1.90311 1.92026 1.97157 1.87236 1.87535 1.94804 1.92246 1.86954 2.08578 2.11880 2.07859 2.21718 2.21488 1.85094 2.12391 2.10850 2.05068 2.25362 2.19555 1.83395 2.10084 2.09034 2.09142 2.10271 2.09113 2.08927 2.12121 2.08416 2.07781 2.12464 2.08310 2.07529 2.10011 2.08748 2.09558 2.09921 2.08802 2.09596 2.10522 2.09123 2.08673 2.10049 2.09327 2.08938 2.08478 2.09920 2.09917 2.10884 2.11022 2.06411 -2.00858 2.06312 0.00726 0.89207 -1.31941 2.90791 3.09435 -0.03454 0.19123 -2.93766 3.07393 -0.04781 -0.02398 3.13746 -3.07744 0.05201 0.02177 -3.13197 -3.13162 0.00415 -0.00122 3.13455 -0.99159 3.13752 1.13231 1.23419 -0.91988 -2.92508 -2.92058 1.20853 -0.79667 -3.01730 0.12942 1.06570 -2.07077 -1.05285 2.09387 -3.09788 0.02390 -1.06093 2.06085 1.08723 -2.07418 -1.47042 1.65611 0.64121 -2.51544 2.71563 -0.44102 -3.12479 0.05338 0.01179 -3.09322 3.12045 -0.03456 -0.01604 3.11214 3.12444 -0.01518 -0.00257 3.14100 -3.12174 0.03901 0.00541 -3.11703 0.00192 -3.13199 3.10691 -0.02700 0.00660 -3.13830 -3.12159 0.01669 -0.00305 3.13653 3.13658 -0.00703 -0.00262 -3.13338 3.11990 -0.01086 -0.01147 3.13933 3.12241 -0.00998 0.00724 3.13963 -3.13103 0.00136 -3.14143 0.00584 0.00217 -3.13374 -3.13897 -0.00306 -0.00819 3.12772 0.00003 0.00003 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -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 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00049 0.00030 -0.00013 -0.00041 -0.00002 -0.00030 -0.00020 -0.00047 0.00062 0.00082 0.00070 0.00091 0.00062 0.00083 0.00003 0.00003 0.00021 0.00022 -0.00001 -0.00004 -0.00020 -0.00022 0.00014 0.00008 -0.00005 -0.00012 -0.00014 -0.00019 0.00005 0.00000 -0.00008 -0.00006 -0.00008 -0.00006 0.00004 0.00004 0.00007 0.00007 0.00002 0.00002 0.00009 0.00008 -0.00002 -0.00010 0.00003 -0.00005 -0.00007 -0.00011 -0.00009 -0.00013 0.00009 0.00013 0.00009 0.00013 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00007 0.00006 0.00007 0.00009 0.00002 0.00001 0.00002 -0.00006 -0.00002 0.00002 -0.00002 -0.00002 -0.00012 0.00008 -0.00005 0.00007 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00005 -0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 -0.00006 -0.00011 0.00000 -0.00008 0.00009 0.00000 0.00000 0.00000 0.00006 0.00014 0.00001 -0.00003 0.00006 -0.00025 0.00002 0.00008 0.00005 0.00000 -0.00013 -0.00002 -0.00007 0.00003 0.00003 0.00001 -0.00003 0.00001 0.00007 -0.00007 0.00000 -0.00005 0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00033 0.00020 0.00043 -0.00075 -0.00088 -0.00065 -0.00031 -0.00028 0.00075 0.00079 0.00001 0.00029 -0.00011 0.00016 0.00001 -0.00002 0.00012 0.00009 0.00003 -0.00002 0.00002 -0.00002 0.00035 0.00028 0.00023 0.00057 0.00050 0.00045 0.00027 0.00020 0.00015 0.00068 0.00053 0.00050 0.00035 0.00063 0.00047 -0.00013 -0.00041 -0.00003 -0.00031 -0.00019 -0.00047 0.00065 0.00088 0.00078 0.00101 0.00067 0.00090 0.00005 0.00002 0.00020 0.00017 -0.00002 -0.00006 -0.00018 -0.00021 0.00018 0.00010 -0.00004 -0.00012 -0.00018 -0.00023 0.00004 -0.00001 -0.00008 -0.00006 -0.00006 -0.00004 0.00004 0.00003 0.00007 0.00006 0.00002 0.00000 0.00010 0.00008 -0.00002 -0.00008 0.00003 -0.00003 -0.00006 -0.00009 -0.00008 -0.00011 0.00008 0.00012 0.00009 0.00012 -0.00004 0.00000 -0.00002 0.00003 0.00004 0.00000 0.00010 0.00006 2.36894 2.36857 2.78513 2.62091 1.92701 2.63674 2.71059 1.92805 2.63710 1.91913 1.91912 2.98598 2.91213 2.95555 2.87071 2.08622 2.09080 2.68272 2.67319 2.68458 2.68395 2.66677 2.06968 2.67168 2.06840 2.65848 2.07166 2.66305 2.07459 2.67393 2.07065 2.66934 2.07074 2.69529 2.07319 2.69300 2.07300 2.07064 1.99414 2.13935 2.12318 1.97740 2.17531 2.12962 2.11015 2.10931 2.06367 1.93181 1.97919 1.76690 1.95308 1.90317 1.92001 1.97159 1.87244 1.87540 1.94804 1.92233 1.86953 2.08572 2.11883 2.07863 2.21719 2.21485 1.85095 2.12398 2.10843 2.05068 2.25356 2.19556 1.83398 2.10083 2.09032 2.09146 2.10267 2.09113 2.08931 2.12119 2.08418 2.07781 2.12465 2.08311 2.07527 2.10010 2.08747 2.09560 2.09921 2.08802 2.09595 2.10526 2.09120 2.08673 2.10050 2.09325 2.08938 2.08480 2.09919 2.09916 2.10885 2.11025 2.06407 -2.00825 2.06332 0.00769 0.89132 -1.32029 2.90726 3.09404 -0.03482 0.19198 -2.93688 3.07394 -0.04753 -0.02409 3.13763 -3.07743 0.05199 0.02190 -3.13188 -3.13159 0.00413 -0.00120 3.13452 -0.99124 3.13779 1.13255 1.23476 -0.91939 -2.92463 -2.92031 1.20873 -0.79652 -3.01662 0.12995 1.06620 -2.07042 -1.05222 2.09434 -3.09801 0.02349 -1.06096 2.06054 1.08704 -2.07465 -1.46977 1.65699 0.64198 -2.51444 2.71630 -0.44013 -3.12475 0.05340 0.01199 -3.09305 3.12043 -0.03461 -0.01621 3.11193 3.12462 -0.01508 -0.00261 3.14088 -3.12192 0.03878 0.00545 -3.11704 0.00184 -3.13205 3.10686 -0.02703 0.00664 -3.13827 -3.12152 0.01676 -0.00302 3.13653 3.13668 -0.00695 -0.00263 -3.13345 3.11993 -0.01089 -0.01152 3.13923 3.12233 -0.01010 0.00731 3.13974 -3.13095 0.00148 -3.14147 0.00584 0.00215 -3.13372 -3.13893 -0.00306 -0.00809 3.12778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.004398 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.742065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 9 11 6 11 24 9 11 25 21 35 36 7 8 9 10 22 23 12 13 14 15 16 26 17 27 18 28 19 29 20 30 20 31 21 32 21 33 34 1.2536 1.2534 1.4738 1.3869 1.0197 1.3953 1.4344 1.0203 1.3955 1.0156 1.0156 1.5802 1.541 1.564 1.5191 1.104 1.1064 1.4196 1.4146 1.4206 1.4203 1.4112 1.0952 1.4138 1.0946 1.4068 1.0963 1.4092 1.0978 1.415 1.0957 1.4126 1.0958 1.4263 1.0971 1.4251 1.097 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 9 9 11 21 21 35 3 3 3 7 7 8 6 6 6 10 10 22 6 6 12 1 1 4 7 7 14 2 2 3 8 8 16 8 8 17 10 10 18 10 10 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 5 5 18 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 24 24 11 25 25 35 36 36 7 8 9 8 9 9 10 22 23 22 23 23 12 13 13 4 6 6 14 15 15 3 4 4 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 20 31 31 21 32 32 21 33 33 17 34 34 18 19 19 114.2591 122.5791 121.6557 113.2966 124.6412 122.0134 120.9024 120.8549 118.2398 110.6807 113.3909 101.2349 111.9051 109.0402 110.0228 112.9628 107.278 107.4497 111.6146 110.1488 107.1169 119.5066 121.3982 119.0946 127.0352 126.903 106.0509 121.6913 120.8083 117.4951 129.1227 125.7955 105.0775 120.3695 119.7679 119.8296 120.4761 119.813 119.7064 121.5364 119.4137 119.0497 121.7327 119.3528 118.9056 120.3272 119.6037 120.0677 120.2757 119.6346 120.0894 120.6204 119.8185 119.561 120.3491 119.9355 119.7125 119.4492 120.275 120.2737 120.8277 120.9066 118.265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 24 24 24 6 6 24 24 11 11 25 25 9 9 25 25 35 35 36 36 3 3 3 8 8 8 9 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 22 22 23 23 6 6 13 13 6 6 12 12 7 7 15 15 7 7 14 14 8 8 26 26 8 8 27 27 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 11 11 11 11 9 9 9 9 11 11 11 11 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 7 8 9 2 4 2 4 1 6 1 6 2 3 2 3 18 19 18 19 10 22 23 10 22 23 10 22 23 12 13 12 13 12 13 1 4 1 4 1 4 14 15 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 21 32 21 32 21 33 21 33 17 34 17 34 16 34 16 34 5 19 5 19 5 18 5 -115.0829 118.2081 0.4162 51.1121 -75.5969 166.6112 177.2934 -1.979 10.9567 -168.3157 176.1233 -2.7394 -1.3739 179.7634 -176.324 2.98 1.2475 -179.4485 -179.4285 0.2376 -0.0699 179.5963 -56.8142 179.7665 64.8768 70.714 -52.7053 -167.595 -167.3369 69.2438 -45.6459 -172.8785 7.4152 61.0601 -118.6461 -60.3239 119.9699 -177.4954 1.3693 -60.7869 118.0778 62.2936 -118.8417 -84.2491 94.8881 36.7384 -144.1243 155.5939 -25.2688 -179.0374 3.0583 0.6756 -177.2286 178.7886 -1.98 -0.9188 178.3126 179.0173 -0.8696 -0.1473 179.9658 -178.8627 2.235 0.3097 -178.5926 0.1101 -179.4497 178.013 -1.5468 0.378 -179.8115 -178.8542 0.9563 -0.1746 179.7101 179.7127 -0.4027 -0.15 -179.5292 178.7571 -0.6221 -0.657 179.8703 178.9008 -0.5719 0.4146 179.8873 -179.395 0.0777 -179.9906 0.3347 0.1245 -179.5503 -179.8497 -0.1752 -0.4691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 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AuxInfo=1/0/N:20,16,17,12,13,14,15,18,19,7,10,8,21,9,11,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s1s4s6;s7;s2s3s4;s8;s8;s10;s10;s12;s13;s14;s15;s16s17;s5s18s19;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713365 0.000000 3.573503 2.384973 0.000000 2.371752 2.394059 2.239658 0.000000 8.843898 8.093892 6.396782 8.492485 0.000000 2.524315 3.620433 1.473778 2.366396 6.556371 0.000000 3.129878 4.593673 2.512741 3.463019 5.790774 1.580174 0.000000 3.137195 4.658241 2.519902 3.450372 6.690000 1.540988 2.586207 0.000000 1.253557 3.559606 2.348709 1.395293 8.044721 1.564038 2.560410 2.543877 0.000000 4.612354 5.141322 3.000021 4.623556 4.271869 2.584085 1.519075 3.198351 3.921262 0.000000 3.571157 1.253354 1.386914 1.434415 7.616763 2.403158 3.483949 3.512961 2.363786 4.220397 0.000000 3.121807 5.901068 3.828200 4.290722 7.392236 2.558315 3.151216 1.419644 3.097213 3.895165 4.699874 0.000000 4.394686 4.793037 2.871505 4.188435 6.542720 2.578200 3.677931 1.414604 3.647721 3.847132 3.878348 2.443259 0.000000 5.391387 6.247428 3.963265 5.681437 3.737802 3.395693 2.567707 3.368905 4.828175 1.420612 5.301210 3.797979 3.780984 0.000000 5.556304 5.009246 3.326714 5.073958 3.737572 3.479109 2.556348 4.333442 4.713572 1.420308 4.377002 5.223878 4.768173 2.428673 0.000000 4.369990 7.003980 4.973518 5.519531 7.893774 3.861422 4.458306 2.456144 4.414820 4.951310 5.865895 1.411208 2.821068 4.507390 6.285571 0.000000 5.356783 6.103997 4.283992 5.444566 7.101707 3.876931 4.845513 2.455319 4.820323 4.912955 5.234870 2.822112 1.413793 4.490816 5.911934 2.441914 0.000000 6.773156 7.071751 4.929383 6.861142 2.453889 4.642214 3.864793 4.556704 6.134119 2.467379 6.279829 5.044789 4.643582 1.406829 2.812819 5.547290 5.182097 0.000000 6.908897 5.997787 4.431223 6.365172 2.453797 4.706344 3.860912 5.316666 6.046039 2.471578 5.516995 6.199805 5.483878 2.818047 1.409240 7.080418 6.461644 2.447474 0.000000 5.354225 7.098787 5.163534 6.016262 7.757747 4.384163 5.168043 2.843426 5.138646 5.388334 6.096793 2.451583 2.451095 4.816289 6.586547 1.414988 1.412570 5.609226 7.198162 0.000000 7.456521 6.979434 5.144816 7.177834 1.395482 5.206586 4.395302 5.428181 6.676930 2.876389 6.391755 6.143645 5.444665 2.461195 2.458906 6.779586 6.150944 1.426278 1.425074 6.782598 0.000000 2.960249 5.516685 3.437620 4.020581 6.292626 2.179909 1.103989 2.737532 2.835609 2.182177 4.337872 2.759695 4.005619 2.768751 3.407331 4.023659 4.961708 4.145472 4.603709 4.974111 4.920182 0.000000 3.180656 4.383675 2.774186 3.298654 6.258245 2.183938 1.106397 3.505741 2.642923 2.165542 3.389621 4.079698 4.594863 3.439573 2.679495 5.444144 5.841213 4.610531 4.074730 6.200982 4.887382 1.778176 0.000000 4.523049 2.720592 1.019726 3.208482 5.575325 2.197799 2.826661 3.012548 3.327774 2.768356 2.108987 4.371484 3.055127 3.661718 2.786138 5.408395 4.415333 4.382243 3.677324 5.432316 4.405637 3.844481 3.132604 0.000000 2.735133 2.712678 3.211854 1.020292 9.466975 3.359208 4.374984 4.365267 2.146228 5.590629 2.156437 5.078795 5.082086 6.677801 5.984879 6.262598 6.269770 7.868110 7.286455 6.790522 8.156594 4.851222 4.078210 4.140914 0.000000 2.565656 6.171671 4.187204 4.269354 7.814589 2.750893 3.014880 2.181467 2.918666 4.026002 4.925332 1.095221 3.436360 4.093456 5.374041 2.174542 3.916841 5.436477 6.465750 3.441703 6.512204 2.330791 3.778293 4.830420 4.966019 0.000000 4.864444 4.136184 2.481888 4.095815 6.309963 2.785984 3.931069 2.176874 3.896256 3.933209 3.434707 3.437106 1.094561 4.051857 4.549236 3.915449 2.174995 4.742619 5.177164 3.439670 5.276764 4.514611 4.711760 2.438921 4.984487 4.343559 0.000000 5.120656 6.679766 4.305887 5.787050 4.614340 3.429616 2.777690 3.017636 4.749752 2.179380 5.620235 3.069551 3.531578 1.096285 3.426717 3.610250 4.007644 2.163048 3.914278 4.044265 3.447187 2.600206 3.788476 4.207759 6.762170 3.371927 4.085400 0.000000 5.428990 4.456988 3.217600 4.680570 4.615698 3.584957 2.758828 4.740914 4.545784 2.179713 3.965345 5.698645 5.263472 3.427702 1.097829 6.886168 6.531105 3.910437 2.164907 7.250789 3.445941 3.712247 2.453298 2.779918 5.490516 5.749507 4.950769 4.340797 0.000000 4.816760 7.961243 5.949090 6.297975 8.622206 4.730120 5.159692 3.445551 5.108498 5.710942 6.792573 2.172540 3.916724 5.197876 7.096255 1.095747 3.436898 6.225348 7.893014 2.180938 7.530860 4.530667 6.100001 6.423740 6.969103 2.497424 5.011025 4.196454 7.706031 0.000000 6.348456 6.511383 4.901364 6.182449 7.286642 4.751849 5.744956 3.444023 5.724868 5.647227 5.803521 3.917876 2.175234 5.166576 6.494919 3.437513 1.095790 5.630564 6.877889 2.179030 6.492873 5.958149 6.719804 4.886859 6.983026 5.012533 2.498092 4.790355 7.130812 4.346466 0.000000 7.478498 8.001521 5.808431 7.722712 2.693729 5.429929 4.738802 5.077899 6.918509 3.455741 7.184817 5.380769 5.037598 2.172028 3.909867 5.619844 5.288239 1.097088 3.444367 5.572860 2.186735 4.855981 5.566647 5.288065 8.736140 5.832598 5.242729 2.484698 5.007459 6.198879 5.648363 0.000000 7.694536 6.249150 5.044201 6.924952 2.696698 5.526831 4.731198 6.256628 6.777936 3.459699 5.967220 7.215636 6.367733 3.914967 2.175375 8.126901 7.383531 3.445462 1.096992 8.203759 2.187216 5.539840 4.762047 4.226591 7.785700 7.470325 5.932068 5.011218 2.487364 8.962776 7.727962 4.357125 0.000000 6.343807 8.109802 6.229394 7.062359 8.392078 5.479874 6.223922 3.939168 6.197378 6.371074 7.145477 3.444834 3.444913 5.663052 7.561217 2.183158 2.180965 6.315967 8.074163 1.095743 7.528602 5.975149 7.269663 6.457412 7.801323 4.346732 4.345048 4.843486 8.275366 2.516420 2.514344 6.114875 9.080489 0.000000 9.439490 8.282500 6.815571 8.903920 1.015568 7.135559 6.371746 7.411619 8.581649 4.873106 7.938761 8.207791 7.249832 4.562208 4.072218 8.780825 7.890339 3.377202 2.672227 8.633026 2.105810 6.966580 6.706601 5.934478 9.844430 8.612480 6.901758 5.510034 4.776584 9.544421 8.034810 3.706319 2.482845 9.294048 0.000000 9.367532 8.863345 7.052905 9.160576 1.015561 7.103684 6.372036 7.039789 8.624246 4.870253 8.330576 7.621667 6.816587 4.068950 4.559923 7.955143 7.184079 2.670658 3.376476 7.746071 2.105326 6.757356 6.948122 6.263965 10.156359 8.088535 6.673056 4.771559 5.509681 8.619628 7.308068 2.477746 3.709128 8.265849 1.743203 0.000000 0.3902355 0.2466686 0.1852736 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= 233 233 233 233 234 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10997 LenP2D= 35802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.85D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 233 233 233 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.818285361461 -931.691123593903 0.127161767558 -932.097481873890 -0.406358279986 -932.173906810803 -0.076424936914 -932.233016649111 -0.059109838308 -932.240531953761 -0.007515304650 -932.241455538695 -0.000923584934 -932.241519594771 -0.000064056076 -932.241528603384 -0.000009008613 -932.241488949016 0.000039654368 -932.241489461530 -0.000000512514 -932.241489632281 -0.000000170751 -932.241489974796 -0.000000342515 -932.241490003584 -0.000000028789 -932.241490005601 -0.000000002017 -932.241490005883 -0.000000000282 -932.241490005917 -0.000000000034 -932.241490005884 0.000000000033 -932.241490006 18 9.285318392033e+02 -5.415002541222e+03 1.933187009599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93249119e+00 -7.65408733e-01 -2.72040546e-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 8 8 7 7 7 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 0.031679378 -0.027320104 -0.063382612 0.008123338 0.049921698 0.048497340 0.015663995 -0.002283924 -0.019180395 -0.020641821 -0.013176264 0.003559362 0.005620623 0.001567070 -0.009901332 0.011584201 0.012176705 0.010884848 -0.001100593 0.002923075 -0.019508395 0.002039574 0.004512885 -0.002033589 -0.024547452 0.035795316 0.064465945 0.008439287 0.001626051 -0.006202571 -0.010474676 -0.048008712 -0.042796931 0.002621243 0.001709861 -0.010407343 -0.002691697 0.004096189 0.006487090 0.002670467 -0.006615677 -0.002732327 0.002587014 0.005552624 -0.000246820 0.003299526 -0.006722405 -0.006198786 -0.003722057 -0.002337236 0.009019338 -0.003241600 -0.000920886 0.001397613 -0.004620365 0.000438895 0.002461816 0.000674535 -0.011245682 0.001687466 -0.014479311 -0.002151797 0.011979989 0.002161754 0.000746631 0.004819690 0.001058716 -0.000920165 0.003966666 -0.002629109 0.003891474 0.004188899 0.002416318 0.002159338 -0.000632755 -0.000095545 0.000655573 0.000010072 -0.000028950 0.002959213 0.001505093 0.000753565 -0.001562959 -0.001578318 0.002162130 0.003552666 -0.001369814 0.001742035 -0.002687501 -0.002917352 -0.001677300 -0.001501632 0.003751948 -0.003501314 -0.005501084 0.001084179 -0.004229435 0.004647532 0.002380934 0.000120341 -0.004787965 0.001145673 -0.004511278 0.010583343 0.004293514 -0.003225538 -0.011772146 0.001501865 0.064465945 0.015168259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.257379214442 -932.257396989033 -0.000017774591 -932.257396674527 0.000000314505 -932.257397075603 -0.000000401076 -932.257397094081 -0.000000018478 -932.257397100428 -0.000000006347 -932.257397101032 -0.000000000604 -932.257397101015 0.000000000017 -932.257397101083 -0.000000000068 -932.257397101 9 9.276741254783e+02 -5.378408312057e+03 1.915429836704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.763273 -18.750212 -14.053652 -14.036582 -14.014088 -10.044165 -10.026511 -9.980416 -9.956756 -9.925672 -9.916913 -9.911295 -9.910944 -9.910651 -9.910407 -9.909403 -9.908588 -9.907862 -9.905662 -9.904956 -9.903907 -0.990621 -0.965363 -0.902713 -0.846299 -0.836832 -0.783133 -0.770075 -0.727433 -0.687017 -0.679049 -0.677500 -0.656377 -0.613039 -0.600311 -0.572583 -0.561176 -0.551517 -0.540445 -0.527206 -0.485120 -0.480440 -0.477277 -0.465639 -0.461875 -0.434690 -0.424532 -0.414581 -0.405800 -0.400403 -0.392050 -0.386596 -0.380703 -0.376280 -0.375896 -0.368982 -0.367841 -0.353233 -0.341966 -0.340058 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13253 0.85915 0.97597 0.85814 1.19043 1.14477 1.04002 0.36992 0.38279 0.26602 1.13253 0.85918 0.97691 0.84110 1.24514 1.05855 1.07681 0.42454 0.30533 0.30977 1.15910 0.83115 0.81361 0.75893 1.01089 1.05810 1.06021 0.22544 0.26261 0.25755 1.15917 0.83107 0.83128 0.71539 1.02529 1.06600 1.02997 0.25390 0.27870 0.20798 1.15902 0.83143 0.80988 0.75598 0.98792 0.98627 1.18288 0.24653 0.22560 0.50944 1.17439 0.81378 0.72853 0.62042 0.88207 0.86746 0.80635 0.04130 0.00605 -0.00827 1.17428 0.81406 0.72127 0.72441 0.85261 0.94205 0.87460 0.07549 0.29336 0.15089 1.17439 0.81384 0.75257 0.42567 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2241 -2.2149 0.5336 5.6993 -103.9865 -117.3171 -129.9475 -2.7663 -7.7960 -6.9049 13.0972 -0.2334 -12.8638 -2.7663 -7.7960 -6.9049 -157.4395 -61.0224 -1.1392 -14.3178 18.7479 54.7487 -16.5044 -35.0587 -33.3182 -23.3105 -3391.0940 -2605.3304 -942.0930 207.2229 -202.2364 -45.9068 -156.9453 31.4184 -74.6081 -1080.5137 -1025.7304 -641.7138 13.6734 -98.6821 -44.4738 0 -932.2573971 5.399E-9 1.476E-5 9.7374826,-0.1735456,-9.563937,-2.0567112,-5.7961012,-5.1336081 C01 [X(C16H15N3O2)] -2.0553378 -0.8714177 0.2099175 @ 0.000001515 -0.000010601 -0.000028045 -0.000001579 0.000021154 0.000020846 0.000003801 0.000009667 0.000048760 -0.000005115 0.000029789 0.000013184 -0.000009818 0.000000781 -0.000000430 -0.000028734 0.000029720 -0.000051297 0.000032308 -0.000014173 0.000006984 0.000007815 -0.000033788 -0.000006847 -0.000005394 -0.000047152 0.000043292 -0.000018470 0.000001188 0.000019771 0.000011521 -0.000017478 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AuxInfo=1/0/N:20,16,17,12,13,14,15,18,19,7,10,8,21,9,11,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s1s4s6;s7;s2s3s4;s8;s8;s10;s10;s12;s13;s14;s15;s16s17;s5s18s19;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242641 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:20,16,17,12,13,14,15,18,19,7,10,8,21,9,11,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s1s4s6;s7;s2s3s4;s8;s8;s10;s10;s12;s13;s14;s15;s16s17;s5s18s19;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25364.inp" -scrdir="/scratch/" chk=000242641-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 000242641 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 16 16 14 14 14 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 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 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 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 (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| 0.000104 0.000034 0.058981 0.018713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.194952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1603.0468929495 240 564 240 74 74 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 36 36 36 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 0 266.19009999999986 AuxInfo=1/0/N:20,16,17,12,13,14,15,18,19,7,10,8,21,9,11,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s1s4s6;s7;s2s3s4;s8;s8;s10;s10;s12;s13;s14;s15;s16s17;s5s18s19;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713365 0.000000 3.573503 2.384974 0.000000 2.371752 2.394060 2.239658 0.000000 8.843898 8.093893 6.396782 8.492485 0.000000 2.524315 3.620433 1.473778 2.366395 6.556372 0.000000 3.129878 4.593674 2.512741 3.463019 5.790774 1.580175 0.000000 3.137194 4.658242 2.519903 3.450372 6.690000 1.540989 2.586207 0.000000 1.253557 3.559607 2.348709 1.395293 8.044722 1.564038 2.560411 2.543877 0.000000 4.612354 5.141323 3.000020 4.623556 4.271869 2.584085 1.519074 3.198351 3.921262 0.000000 3.571158 1.253354 1.386914 1.434415 7.616763 2.403157 3.483950 3.512962 2.363786 4.220398 0.000000 3.121807 5.901069 3.828200 4.290722 7.392236 2.558315 3.151216 1.419644 3.097213 3.895164 4.699874 0.000000 4.394686 4.793037 2.871506 4.188435 6.542721 2.578201 3.677931 1.414604 3.647720 3.847132 3.878348 2.443259 0.000000 5.391387 6.247429 3.963265 5.681438 3.737802 3.395694 2.567707 3.368905 4.828176 1.420612 5.301210 3.797979 3.780984 0.000000 5.556304 5.009246 3.326714 5.073958 3.737572 3.479109 2.556348 4.333442 4.713573 1.420308 4.377002 5.223878 4.768173 2.428674 0.000000 4.369989 7.003980 4.973517 5.519531 7.893775 3.861422 4.458306 2.456143 4.414819 4.951310 5.865895 1.411207 2.821067 4.507390 6.285571 0.000000 5.356783 6.103997 4.283992 5.444566 7.101708 3.876932 4.845514 2.455319 4.820323 4.912956 5.234870 2.822113 1.413793 4.490817 5.911935 2.441914 0.000000 6.773155 7.071751 4.929382 6.861141 2.453890 4.642214 3.864792 4.556704 6.134119 2.467379 6.279829 5.044788 4.643582 1.406828 2.812818 5.547290 5.182098 0.000000 6.908897 5.997787 4.431222 6.365171 2.453798 4.706344 3.860912 5.316666 6.046039 2.471578 5.516994 6.199805 5.483878 2.818048 1.409239 7.080418 6.461644 2.447475 0.000000 5.354225 7.098788 5.163535 6.016262 7.757747 4.384164 5.168044 2.843426 5.138646 5.388334 6.096793 2.451584 2.451095 4.816289 6.586547 1.414989 1.412570 5.609226 7.198162 0.000000 7.456521 6.979435 5.144816 7.177834 1.395482 5.206586 4.395302 5.428181 6.676930 2.876389 6.391755 6.143645 5.444666 2.461194 2.458906 6.779586 6.150945 1.426278 1.425074 6.782598 0.000000 2.960249 5.516686 3.437620 4.020581 6.292626 2.179910 1.103989 2.737532 2.835610 2.182177 4.337873 2.759695 4.005619 2.768751 3.407331 4.023659 4.961708 4.145471 4.603709 4.974111 4.920182 0.000000 3.180655 4.383676 2.774186 3.298654 6.258246 2.183937 1.106397 3.505741 2.642923 2.165542 3.389621 4.079697 4.594863 3.439573 2.679495 5.444143 5.841213 4.610530 4.074730 6.200982 4.887382 1.778175 0.000000 4.523049 2.720592 1.019726 3.208482 5.575326 2.197800 2.826661 3.012549 3.327774 2.768357 2.108987 4.371485 3.055127 3.661718 2.786138 5.408395 4.415333 4.382243 3.677324 5.432316 4.405638 3.844481 3.132605 0.000000 2.735133 2.712679 3.211855 1.020292 9.466976 3.359208 4.374984 4.365267 2.146227 5.590629 2.156437 5.078795 5.082086 6.677801 5.984879 6.262597 6.269770 7.868110 7.286455 6.790523 8.156595 4.851223 4.078210 4.140914 0.000000 2.565656 6.171671 4.187203 4.269354 7.814589 2.750893 3.014880 2.181467 2.918666 4.026002 4.925332 1.095221 3.436360 4.093456 5.374042 2.174541 3.916841 5.436477 6.465750 3.441703 6.512204 2.330792 3.778293 4.830420 4.966019 0.000000 4.864444 4.136184 2.481888 4.095815 6.309964 2.785985 3.931069 2.176874 3.896256 3.933209 3.434706 3.437107 1.094562 4.051858 4.549236 3.915449 2.174995 4.742619 5.177164 3.439671 5.276764 4.514612 4.711760 2.438920 4.984487 4.343559 0.000000 5.120655 6.679766 4.305887 5.787050 4.614341 3.429616 2.777689 3.017636 4.749752 2.179379 5.620234 3.069550 3.531578 1.096285 3.426717 3.610250 4.007644 2.163048 3.914278 4.044265 3.447187 2.600205 3.788476 4.207759 6.762170 3.371926 4.085400 0.000000 5.428990 4.456988 3.217599 4.680569 4.615698 3.584957 2.758827 4.740914 4.545784 2.179714 3.965345 5.698645 5.263472 3.427702 1.097829 6.886167 6.531105 3.910437 2.164907 7.250789 3.445942 3.712246 2.453298 2.779918 5.490516 5.749507 4.950769 4.340797 0.000000 4.816760 7.961244 5.949090 6.297975 8.622206 4.730120 5.159693 3.445550 5.108498 5.710942 6.792573 2.172540 3.916724 5.197876 7.096255 1.095747 3.436899 6.225347 7.893014 2.180938 7.530859 4.530668 6.100000 6.423741 6.969103 2.497424 5.011026 4.196454 7.706031 0.000000 6.348456 6.511382 4.901364 6.182449 7.286643 4.751850 5.744956 3.444023 5.724868 5.647227 5.803520 3.917877 2.175234 5.166576 6.494919 3.437514 1.095790 5.630564 6.877889 2.179030 6.492874 5.958149 6.719804 4.886859 6.983026 5.012532 2.498092 4.790355 7.130812 4.346466 0.000000 7.478498 8.001522 5.808431 7.722712 2.693729 5.429930 4.738802 5.077900 6.918510 3.455740 7.184817 5.380769 5.037598 2.172028 3.909867 5.619844 5.288240 1.097088 3.444367 5.572860 2.186735 4.855981 5.566647 5.288065 8.736141 5.832598 5.242729 2.484699 5.007459 6.198879 5.648364 0.000000 7.694536 6.249150 5.044201 6.924952 2.696698 5.526831 4.731198 6.256628 6.777937 3.459699 5.967220 7.215635 6.367733 3.914967 2.175374 8.126901 7.383531 3.445462 1.096991 8.203759 2.187216 5.539840 4.762047 4.226592 7.785701 7.470325 5.932067 5.011218 2.487364 8.962776 7.727962 4.357125 0.000000 6.343807 8.109802 6.229395 7.062360 8.392078 5.479875 6.223922 3.939168 6.197378 6.371074 7.145478 3.444834 3.444913 5.663053 7.561218 2.183158 2.180965 6.315967 8.074164 1.095743 7.528602 5.975150 7.269663 6.457413 7.801323 4.346732 4.345048 4.843486 8.275367 2.516420 2.514345 6.114876 9.080489 0.000000 9.439490 8.282500 6.815570 8.903920 1.015568 7.135559 6.371745 7.411620 8.581649 4.873106 7.938761 8.207791 7.249832 4.562208 4.072217 8.780826 7.890339 3.377203 2.672227 8.633026 2.105810 6.966579 6.706601 5.934478 9.844430 8.612480 6.901757 5.510035 4.776584 9.544421 8.034811 3.706319 2.482845 9.294048 0.000000 9.367532 8.863346 7.052905 9.160577 1.015561 7.103684 6.372036 7.039789 8.624246 4.870254 8.330576 7.621667 6.816588 4.068950 4.559923 7.955144 7.184079 2.670659 3.376477 7.746071 2.105326 6.757356 6.948122 6.263965 10.156359 8.088535 6.673056 4.771560 5.509682 8.619628 7.308068 2.477746 3.709128 8.265849 1.743203 0.000000 C16H15N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:20,16,17,12,13,14,15,18,19,7,10,8,21,9,11,6,5,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s1s4s6;s7;s2s3s4;s8;s8;s10;s10;s12;s13;s14;s15;s16s17;s5s18s19;s7;s7;s3;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3902354 0.2466686 0.1852736 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= 12246 NPrTT= 63321 LenC2= 10997 LenP2D= 35802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.85D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.834887559376 -931.599837553266 0.235050006109 -932.105900324894 -0.506062771628 -932.212205452761 -0.106305127867 -932.245738139933 -0.033532687172 -932.256459535286 -0.010721395353 -932.257434478068 -0.000974942782 -932.257484241031 -0.000049762963 -932.257498856322 -0.000014615290 -932.257445345299 0.000053511022 -932.257444759885 0.000000585414 -932.257445946077 -0.000001186192 -932.257446098451 -0.000000152374 -932.257446176211 -0.000000077760 -932.257446181088 -0.000000004878 -932.257446181343 -0.000000000255 -932.257446181425 -0.000000000082 -932.257446181427 -0.000000000002 -932.257446181 18 9.276737703769e+02 -5.378407572963e+03 1.915429463455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206992. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.24D+02 1.15D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 9.35D+01 1.91D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.80D-01 6.24D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.26D-04 1.71D-03. 88 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 7.34D-08 2.75D-05. 16 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 8.40D-12 3.15D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.75D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.271 4.035 218.288 29.705 -10.579 152.317 354.503 8.036 427.978 96.224 -45.624 327.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3440.800S 2018-01-16T23:49:59.000+01:00 -18.76328 -18.75021 -14.05365 -14.03658 -14.01409 -10.04416 -10.02651 -9.98042 -9.95676 -9.92569 -9.91691 -9.91130 -9.91095 -9.91066 -9.91042 -9.90942 -9.90860 -9.90787 -9.90567 -9.90496 -9.90392 -0.99062 -0.96536 -0.90271 -0.84630 -0.83683 -0.78314 -0.77008 -0.72744 -0.68702 -0.67905 -0.67750 -0.65638 -0.61304 -0.60031 -0.57258 -0.56118 -0.55152 -0.54045 -0.52721 -0.48512 -0.48044 -0.47728 -0.46564 -0.46188 -0.43469 -0.42453 -0.41458 -0.40580 -0.40041 -0.39205 -0.38660 -0.38070 -0.37628 -0.37590 -0.36898 -0.36784 -0.35323 -0.34197 -0.34006 -0.32679 -0.31556 -0.31043 -0.30541 -0.29921 -0.27269 -0.25263 -0.24486 -0.23401 -0.23162 -0.22821 -0.22549 -0.21653 -0.17694 -0.06575 -0.04575 -0.04154 -0.03535 -0.02252 0.00526 0.05072 0.05247 0.06948 0.08465 0.08742 0.08990 0.09853 0.10000 0.10771 0.11282 0.12635 0.12811 0.13069 0.13870 0.14248 0.14741 0.15213 0.15363 0.15886 0.16671 0.17924 0.18467 0.19636 0.20202 0.21083 0.21871 0.22384 0.22841 0.23547 0.24023 0.25818 0.26181 0.27091 0.27275 0.28263 0.28940 0.29187 0.29829 0.30667 0.31175 0.32043 0.32729 0.32840 0.34065 0.34430 0.34957 0.35280 0.35669 0.35861 0.36256 0.36963 0.37146 0.37788 0.38246 0.38998 0.39787 0.40431 0.40622 0.41932 0.42215 0.42914 0.43334 0.43713 0.43891 0.44682 0.45453 0.46908 0.47310 0.47747 0.48764 0.49180 0.50351 0.51658 0.52189 0.53528 0.55346 0.55627 0.57180 0.58846 0.59798 0.60116 0.61748 0.62434 0.63741 0.63948 0.65146 0.66447 0.68053 0.68467 0.69072 0.70119 0.71864 0.73101 0.74444 0.77032 0.77872 0.79109 0.79769 0.81237 0.81346 0.82042 0.85562 0.87275 0.88357 0.89704 0.90235 0.91157 0.93084 0.93153 0.94438 0.95427 0.96066 0.97057 0.98822 1.00395 1.03222 1.04015 1.05458 1.07165 1.09867 1.11202 1.13647 1.15501 1.17070 1.18276 1.21006 1.22879 1.23330 1.29845 1.33144 1.35960 1.38586 1.41628 1.45840 1.49267 1.51085 1.55860 1.64015 1.71857 22.28338 22.34110 22.38920 22.46527 22.54401 22.55413 22.55784 22.57999 22.62101 22.64678 22.67665 22.68186 22.69443 22.72344 22.77641 22.78918 31.45046 31.48687 31.52271 41.52962 41.55024 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 O O N N N 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 -0.219712 -0.229913 -0.437471 -0.398695 -0.694967 0.067779 -0.622755 0.456177 0.175239 0.519387 0.147712 -0.372651 -0.396944 -0.370545 -0.450146 -0.250902 -0.228066 -0.422036 -0.421690 -0.239863 0.492103 0.245757 0.224258 0.347495 0.347926 0.265211 0.244113 0.245798 0.242350 0.228045 0.226987 0.218037 0.219276 0.229745 0.306335 0.306625 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 O O N N N C C C C C C C C C C C C C C C C -0.219712 -0.229913 -0.089976 -0.050769 -0.082007 0.067779 -0.152741 0.456177 0.175239 0.519387 0.147712 -0.107440 -0.152831 -0.124746 -0.207795 -0.022856 -0.001079 -0.203999 -0.202414 -0.010118 0.492103 0.00000 2.01155065e+00 9.72317115e-01 1.91769143e-01 2.11271063e+02 4.03547467e+00 2.18287526e+02 2.97047019e+01 -1.05788713e+01 1.52317313e+02 -4.9517 -1.1484 -0.0005 0.0003 0.0006 10.7360 27.3883 40.0932 52.7996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3333 40.0705 52.7742 57.9715 61.2957 105.5584 133.9005 156.2752 163.4085 185.5383 240.5264 280.7183 314.0406 340.1714 352.3781 360.6825 377.8407 386.0921 401.8826 404.3800 413.9566 474.0162 484.1382 516.6825 527.6743 565.5960 604.0418 615.0606 616.8883 639.2199 645.8313 651.0920 688.7749 705.4117 722.0370 725.5399 743.6424 777.5804 780.9882 822.9102 828.4025 834.4110 854.6933 875.6021 920.5529 947.2684 965.6475 968.6051 975.8449 978.5870 989.9610 995.9537 1001.3696 1009.2434 1021.0237 1032.9570 1076.0794 1104.8513 1132.7069 1164.8952 1174.0640 1192.2745 1195.4810 1198.5489 1220.7217 1255.0758 1300.8179 1308.5714 1316.9968 1319.0234 1322.6978 1328.9486 1357.3449 1381.6750 1387.3846 1435.2437 1437.0378 1463.6395 1482.4306 1520.4283 1578.6165 1591.9001 1610.8442 1632.3842 1645.0577 1675.4461 1719.0359 3005.4287 3069.9923 3109.4897 3117.6805 3125.4186 3134.2674 3134.9113 3145.4687 3148.0291 3156.4079 3167.2553 3566.8294 3578.9722 3586.2300 3706.7306 5.3232 5.2308 4.8375 4.0958 5.7568 5.9763 5.8383 5.0680 8.2567 5.8319 4.8942 5.4953 4.3719 4.7338 2.4911 1.4319 1.0553 9.3315 2.3448 2.6862 2.7092 4.6830 2.9665 2.4669 1.4612 3.7190 9.5144 5.1356 4.4339 5.7007 3.3966 1.5493 5.7502 1.8202 3.7954 6.7017 2.7684 2.6171 3.8470 1.3199 2.1462 3.3522 1.2567 2.5654 1.4403 1.3694 1.3886 3.0859 2.7717 1.4179 4.2487 1.5704 2.8841 3.9990 1.5269 2.0566 2.0440 1.9761 1.3444 1.7481 1.0578 1.1335 1.1466 3.4072 2.7935 2.0622 2.2459 1.6550 2.7226 2.0073 1.4742 1.4799 1.7165 7.7898 4.8762 2.2459 3.2309 1.1025 2.1988 3.0629 6.5356 6.1540 6.0245 2.3888 1.6669 8.7210 9.4675 1.0618 1.1009 1.0871 1.0877 1.0847 1.0959 1.0882 1.0966 1.0924 1.0955 1.1009 1.0449 1.0793 1.0806 1.1040 0.0023 0.0049 0.0079 0.0081 0.0127 0.0392 0.0617 0.0729 0.1299 0.1183 0.1668 0.2551 0.2540 0.3227 0.1822 0.1098 0.0888 0.8196 0.2231 0.2588 0.2735 0.6200 0.4097 0.3880 0.2397 0.7010 2.0453 1.1447 0.9942 1.3724 0.8347 0.3870 1.6073 0.5336 1.1658 2.0785 0.9020 0.9323 1.3825 0.5266 0.8678 1.3751 0.5409 1.1588 0.7191 0.7240 0.7629 1.7058 1.5551 0.8000 2.4533 0.9178 1.7039 2.3999 0.9378 1.2929 1.3945 1.4212 1.0163 1.3977 0.8591 0.9493 0.9655 2.8837 2.4527 1.9139 2.2391 1.6698 2.7823 2.0576 1.5196 1.5399 1.8632 8.7616 5.5300 2.7258 3.9310 1.3915 2.8470 4.1717 9.5960 9.1885 9.2104 3.7504 2.6578 14.4236 16.4838 5.6506 6.1133 6.1927 6.2293 6.2427 6.3429 6.3011 6.3924 6.3784 6.4308 6.5069 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