Gaussian 09 GINC-KIMIK2030 CBGUSER 000272281 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:23,21,22,20,19,18,16,17,15,14,11,5,7,13,4,12,10,8,6,9,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39ONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s1s4;s6;s1s8;s9;s8;s2;s10;s11s13;s10;s12;s12;s13;s15;s18s19;s16;s17;s21s22;s4;s5;s5;s7;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29609.inp" -scrdir="/scratch/" chk=000272281.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 000272281 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 7 9 3 5 12 6 5 6 7 24 25 26 8 27 28 9 11 10 13 15 14 29 16 17 14 18 30 19 31 21 32 22 33 20 34 20 35 36 23 37 23 38 39 1.4631 1.3771 1.393 1.5263 1.4391 1.3099 1.5408 1.539 1.5233 1.1168 1.1077 1.106 1.4487 1.105 1.1046 1.3928 1.4261 1.4367 1.4201 1.4272 1.3706 1.0927 1.4091 1.4107 1.4332 1.4304 1.0884 1.3734 1.0917 1.3973 1.0855 1.3931 1.0912 1.3739 1.0888 1.4244 1.0881 1.09 1.3965 1.0896 1.4004 1.0899 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 5 2 5 5 5 6 6 7 2 2 2 4 4 25 3 3 4 1 1 1 4 4 27 6 6 9 1 1 8 9 9 13 8 8 14 2 2 16 10 10 14 11 11 13 10 10 19 12 12 21 12 12 22 13 13 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 22 22 22 23 23 23 9 5 12 12 6 6 7 24 7 24 24 4 25 26 25 26 26 4 8 8 4 27 28 27 28 28 9 11 11 8 10 10 13 15 15 14 29 29 16 17 17 14 18 18 13 30 30 19 31 31 21 32 32 22 33 33 20 34 34 20 35 35 19 36 36 23 37 37 23 38 38 22 39 39 117.9986 109.9599 116.7441 118.66 110.0183 101.5707 117.1554 110.6464 107.6546 109.3498 109.9255 103.097 107.5716 112.3358 112.1843 113.0764 108.4249 113.4116 130.1797 116.2587 110.8265 106.5829 101.2484 112.9445 113.7097 110.6871 117.6301 123.2439 119.1261 124.2697 113.8512 121.8664 117.6432 122.4177 119.9391 120.5471 117.9442 121.5086 118.8605 120.9582 119.9681 119.8801 118.5133 121.6064 120.9245 120.6487 118.4268 120.2065 118.2079 121.5856 119.441 121.245 119.3008 119.5823 120.1514 120.2645 120.5093 118.5985 120.8921 120.1325 120.9423 118.9253 120.6992 120.664 118.6368 120.7499 119.3638 119.8862 120.6736 119.5318 119.7946 119.5841 120.2904 120.1251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 9 9 9 7 7 5 12 3 3 3 12 12 12 3 3 5 5 2 2 6 6 6 7 7 7 24 24 24 5 5 7 7 24 24 5 5 5 6 6 6 24 24 24 3 3 4 4 6 6 11 11 6 6 9 9 1 1 8 8 9 9 15 15 9 9 13 13 8 8 29 29 2 2 17 17 2 2 16 16 10 10 18 18 10 10 14 14 10 10 31 31 12 12 32 32 12 12 33 33 13 13 34 34 15 15 35 35 16 16 37 37 17 17 38 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 7 7 7 9 9 3 3 5 5 5 5 5 5 12 12 12 12 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 27 28 8 10 6 6 4 25 26 4 25 26 16 17 16 17 4 8 2 25 26 2 25 26 2 25 26 3 8 3 8 3 8 1 27 28 1 27 28 1 27 28 9 11 9 11 1 10 1 10 14 29 14 29 13 15 13 15 14 18 14 18 19 31 19 31 13 30 13 30 21 32 21 32 22 33 22 33 11 30 11 30 20 34 20 34 20 35 20 35 23 37 23 37 23 38 23 38 19 36 19 36 18 36 18 36 22 39 22 39 21 39 21 39 40.8867 -82.3753 161.8368 -11.5618 169.714 11.5202 150.4928 -14.3662 -133.0725 107.6835 -152.4496 88.844 -30.4 -168.0017 17.3057 -32.6809 152.6265 -3.5038 -178.8138 11.2239 126.6667 -110.326 128.1563 -116.4009 6.6065 -104.7885 10.6543 133.6616 -5.5757 170.4299 -129.2218 46.7838 111.3838 -72.6106 -169.7001 -50.1872 77.0341 -56.1331 63.3799 -169.3988 62.894 -177.593 -50.3718 155.8894 -24.1422 -19.3112 160.6573 -0.0133 178.6128 -179.983 -1.3569 -178.96 0.9236 1.008 -179.1084 179.5339 -0.5699 0.7753 -179.3285 0.1555 -179.9862 -179.7434 0.115 179.9861 0.0153 -0.1201 179.9092 -0.0961 179.8913 -179.9755 0.0119 -174.8571 3.8123 -0.1106 178.5587 174.7117 -4.809 0.0774 -179.4433 -0.4873 179.525 179.6588 -0.3289 -0.033 179.9444 179.8229 -0.1997 0.0407 -179.9724 -179.9896 -0.0026 -0.0916 179.8083 -178.7871 1.1128 0.1584 -179.8984 179.6785 -0.3782 -0.0461 179.9774 179.977 0.0005 0.0428 -179.9802 -179.9444 0.0326 0.3249 -179.8891 -179.5744 0.2116 -0.3588 179.8548 179.6981 -0.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12183 LenP2D= 38835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.01D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00431 0.00989 0.01116 0.01334 0.01583 0.01694 0.01719 0.01731 0.01755 0.01802 0.01853 0.01935 0.01949 0.01959 0.01985 0.02036 0.02058 0.02074 0.02080 0.02099 0.02101 0.02104 0.02128 0.02130 0.02136 0.02146 0.02165 0.02238 0.02266 0.03639 0.04346 0.04682 0.04881 0.05680 0.05929 0.06829 0.07990 0.08494 0.10683 0.11820 0.14764 0.15884 0.15993 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16024 0.16039 0.18255 0.21552 0.21966 0.21996 0.22030 0.22431 0.22710 0.23483 0.23879 0.24435 0.24584 0.24638 0.24786 0.25131 0.25818 0.26201 0.27931 0.28471 0.29378 0.31818 0.32851 0.32938 0.33129 0.33189 0.34500 0.34603 0.34703 0.34778 0.34818 0.34851 0.34892 0.34966 0.35009 0.35049 0.35200 0.35392 0.37047 0.37561 0.37987 0.38550 0.39148 0.39460 0.39857 0.41126 0.41436 0.41594 0.41987 0.42629 0.43616 0.44742 0.45521 0.46010 0.47503 0.48116 0.48423 0.49623 0.51494 0.60996 RFO step: Lambda=-1.69565281D-07. 1 2 3 0.00157193 0.00000212 0.00000000 0.00000150 0.00000124 0.00000124 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.80700 2.66911 2.64931 2.83124 2.65345 2.50981 2.92734 2.89124 2.90142 2.09384 2.08367 2.09952 2.73803 2.09517 2.08145 2.67694 2.71862 2.71372 2.73718 2.70683 2.62367 2.06834 2.69194 2.69309 2.71974 2.70503 2.07060 2.64184 2.06632 2.66660 2.06914 2.65956 2.06467 2.64323 2.07217 2.70241 2.07012 2.07046 2.67031 2.07136 2.67812 2.07144 2.06905 2.03581 1.96543 2.11472 2.18223 1.87922 1.77849 2.06669 1.93512 1.88702 1.90495 1.88446 1.77880 1.93293 1.92189 1.96411 1.97102 1.89339 1.98206 2.22553 2.07461 1.91017 1.89885 1.81867 1.93361 1.98007 1.91779 2.05339 2.15476 2.07496 2.14414 2.01800 2.12104 2.06516 2.13204 2.08597 2.11136 2.05578 2.11592 2.09529 2.10433 2.08350 2.08536 2.06995 2.12786 2.10774 2.10097 2.07446 2.10120 2.07014 2.11184 2.09385 2.10554 2.08380 2.09039 2.07512 2.11768 2.11135 2.07120 2.10063 2.10076 2.09482 2.08761 2.09711 2.09713 2.08894 2.10880 2.07930 2.09509 2.11337 2.07791 2.09191 2.07646 2.10313 2.10359 0.83741 -1.27758 2.96053 -0.29815 2.84753 0.14004 3.07435 -0.25238 -2.34541 1.84361 3.10596 1.01293 -1.08123 -2.99479 0.15843 -0.08734 3.06588 0.04405 -3.04893 0.24655 2.31752 -1.81462 2.31269 -1.89952 0.25153 -1.77882 0.29215 2.44320 -0.19530 2.90227 -2.38554 0.71202 1.85195 -1.33367 -3.01163 -0.91781 1.24878 -1.00332 1.09050 -3.02610 1.05553 -3.13383 -0.96724 2.90412 -0.25041 -0.18659 2.94207 -0.05025 3.08702 3.10367 -0.04225 -3.09478 0.03047 0.03373 -3.12421 -3.12448 0.01099 0.02114 -3.12657 0.00886 -3.13953 -3.12677 0.00802 3.13941 -0.00017 -0.00838 3.13523 -0.00422 3.13160 -3.12891 0.00691 -3.12571 0.01767 0.00439 -3.13541 3.12661 -0.01817 -0.00343 3.13497 -0.01723 3.13005 3.13140 -0.00451 -0.00232 3.14008 3.13230 -0.00848 0.00291 -3.13932 -3.14075 0.00021 -0.00160 3.14104 3.13823 -0.00232 -0.00034 -3.14141 -3.13866 0.00346 -0.00316 3.14120 3.13761 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0.00011 -0.00035 0.00005 0.00011 -0.00030 0.00037 -0.00014 -0.00001 -0.00010 0.00001 0.00000 -0.00001 0.00013 -0.00012 -0.00009 0.00011 0.00000 0.00007 0.00001 0.00005 0.00011 -0.00006 -0.00006 -0.00001 0.00004 0.00000 -0.00006 0.00001 -0.00004 0.00000 0.00005 0.00001 -0.00007 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00013 0.00027 0.00007 0.00025 0.00020 -0.00045 0.00046 -0.00053 0.00073 -0.00030 0.00003 0.00006 -0.00028 -0.00025 0.00037 0.00005 -0.00007 0.00001 0.00003 0.00011 -0.00001 0.00000 -0.00017 0.00001 0.00009 -0.00013 0.00008 0.00004 0.00006 0.00003 -0.00008 0.00004 0.00000 -0.00004 0.00003 -0.00005 0.00002 0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00004 -0.00005 0.00009 0.00003 0.00007 -0.00010 -0.00002 -0.00001 0.00003 0.00001 -0.00013 0.00012 0.00007 -0.00001 -0.00006 0.00002 -0.00008 0.00006 -0.00004 -0.00005 0.00010 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00073 -0.00058 -0.00067 0.00172 0.00160 -0.00116 0.00112 0.00181 0.00205 0.00213 -0.00061 -0.00036 -0.00029 -0.00184 -0.00274 0.00075 -0.00015 -0.00002 0.00050 -0.00160 -0.00163 -0.00147 -0.00236 -0.00239 -0.00223 -0.00274 -0.00277 -0.00260 0.00110 0.00063 0.00178 0.00130 0.00203 0.00156 -0.00025 -0.00031 -0.00033 -0.00067 -0.00072 -0.00074 -0.00026 -0.00031 -0.00033 -0.00121 -0.00171 -0.00065 -0.00116 -0.00103 -0.00090 -0.00055 -0.00043 0.00058 0.00060 0.00007 0.00010 0.00054 0.00049 0.00042 0.00037 -0.00007 -0.00007 -0.00002 -0.00002 0.00005 0.00002 0.00000 -0.00003 0.00028 0.00005 0.00025 0.00003 -0.00094 -0.00117 -0.00005 -0.00028 0.00080 0.00098 -0.00009 0.00009 -0.00027 -0.00005 -0.00028 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00007 0.00004 0.00011 0.00008 0.00033 0.00030 0.00018 0.00008 0.00000 -0.00010 0.00004 0.00002 0.00004 0.00002 -0.00006 -0.00004 -0.00002 0.00000 -0.00003 0.00013 0.00000 0.00016 -0.00012 -0.00027 -0.00002 -0.00017 2.80706 2.66911 2.64877 2.83135 2.65310 2.50985 2.92745 2.89094 2.90178 2.09370 2.08366 2.09941 2.73804 2.09516 2.08144 2.67707 2.71850 2.71363 2.73729 2.70683 2.62374 2.06834 2.69199 2.69319 2.71969 2.70497 2.07059 2.64188 2.06632 2.66654 2.06915 2.65952 2.06467 2.64328 2.07219 2.70233 2.07014 2.07045 2.67034 2.07135 2.67808 2.07144 2.06905 2.03580 1.96555 2.11499 2.18230 1.87947 1.77870 2.06623 1.93558 1.88649 1.90567 1.88417 1.77883 1.93299 1.92161 1.96386 1.97139 1.89345 1.98199 2.22555 2.07464 1.91028 1.89884 1.81868 1.93344 1.98008 1.91788 2.05326 2.15484 2.07500 2.14420 2.01803 2.12095 2.06521 2.13204 2.08592 2.11139 2.05573 2.11594 2.09533 2.10433 2.08347 2.08536 2.06992 2.12788 2.10770 2.10092 2.07455 2.10123 2.07021 2.11174 2.09383 2.10552 2.08383 2.09040 2.07499 2.11780 2.11142 2.07119 2.10057 2.10078 2.09474 2.08767 2.09707 2.09708 2.08904 2.10882 2.07928 2.09508 2.11336 2.07789 2.09193 2.07648 2.10311 2.10360 0.83668 -1.27816 2.95986 -0.29642 2.84914 0.13887 3.07548 -0.25057 -2.34336 1.84574 3.10535 1.01256 -1.08152 -2.99663 0.15569 -0.08659 3.06573 0.04402 -3.04843 0.24494 2.31589 -1.81608 2.31033 -1.90191 0.24930 -1.78156 0.28938 2.44059 -0.19419 2.90289 -2.38377 0.71332 1.85398 -1.33212 -3.01189 -0.91812 1.24845 -1.00399 1.08977 -3.02684 1.05528 -3.13414 -0.96757 2.90291 -0.25212 -0.18724 2.94091 -0.05128 3.08611 3.10311 -0.04268 -3.09420 0.03108 0.03380 -3.12411 -3.12394 0.01148 0.02156 -3.12621 0.00879 -3.13960 -3.12680 0.00800 3.13946 -0.00015 -0.00838 3.13520 -0.00394 3.13165 -3.12865 0.00694 -3.12666 0.01650 0.00434 -3.13569 3.12742 -0.01719 -0.00352 3.13506 -0.01750 3.13000 3.13112 -0.00456 -0.00233 3.14008 3.13230 -0.00848 0.00295 -3.13931 -3.14068 0.00025 -0.00149 3.14112 3.13856 -0.00202 -0.00016 -3.14133 -3.13866 0.00335 -0.00312 3.14122 3.13765 -0.00121 0.00286 -3.14146 -3.13806 0.00080 -0.00218 3.14030 3.13838 -0.00232 0.00302 -3.13947 -3.13900 0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.007956 0.001572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.906975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 4 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 7 9 3 5 12 6 5 6 7 24 25 26 8 27 28 9 11 10 13 15 14 29 16 17 14 18 30 19 31 21 32 22 33 20 34 20 35 36 23 37 23 38 39 1.4854 1.4124 1.402 1.4982 1.4041 1.3281 1.5491 1.53 1.5354 1.108 1.1026 1.111 1.4489 1.1087 1.1015 1.4166 1.4386 1.436 1.4485 1.4324 1.3884 1.0945 1.4245 1.4251 1.4392 1.4314 1.0957 1.398 1.0935 1.4111 1.0949 1.4074 1.0926 1.3987 1.0965 1.4301 1.0955 1.0956 1.4131 1.0961 1.4172 1.0962 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 3 3 5 2 5 5 5 6 6 7 2 2 2 4 4 25 3 3 4 1 1 1 4 4 27 6 6 9 1 1 8 9 9 13 8 8 14 2 2 16 10 10 14 11 11 13 10 10 19 12 12 21 12 12 22 13 13 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 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 22 22 22 23 23 23 9 5 12 12 6 6 7 24 7 24 24 4 25 26 25 26 26 4 8 8 4 27 28 27 28 28 9 11 11 8 10 10 13 15 15 14 29 29 16 17 17 14 18 18 13 30 30 19 31 31 21 32 32 22 33 33 20 34 34 20 35 35 19 36 36 23 37 37 23 38 38 22 39 39 116.6431 112.6107 121.1648 125.0326 107.6715 101.9003 118.4124 110.8743 108.1183 109.1454 107.9717 101.9178 110.7486 110.1162 112.5354 112.9311 108.4834 113.5635 127.5136 118.8666 109.4446 108.7963 104.2024 110.7876 113.4497 109.8814 117.6505 123.4588 118.8867 122.8502 115.6229 121.5265 118.3251 122.1569 119.517 120.9722 117.7877 121.2334 120.0515 120.5694 119.3758 119.4822 118.5993 121.9174 120.7646 120.377 118.8576 120.39 118.6104 120.9995 119.9685 120.6383 119.3931 119.7704 118.8955 121.3339 120.9716 118.6709 120.3575 120.3645 120.0243 119.6111 120.1557 120.1566 119.6875 120.8251 119.1351 120.0399 121.087 119.0554 119.8576 118.9727 120.5004 120.5269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 9 9 9 7 7 5 12 3 3 3 12 12 12 3 3 5 5 2 2 6 6 6 7 7 7 24 24 24 5 5 7 7 24 24 5 5 5 6 6 6 24 24 24 3 3 4 4 6 6 11 11 6 6 9 9 1 1 8 8 9 9 15 15 9 9 13 13 8 8 29 29 2 2 17 17 2 2 16 16 10 10 18 18 10 10 14 14 10 10 31 31 12 12 32 32 12 12 33 33 13 13 34 34 15 15 35 35 16 16 37 37 17 17 38 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 7 7 7 9 9 3 3 5 5 5 5 5 5 12 12 12 12 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 4 27 28 8 10 6 6 4 25 26 4 25 26 16 17 16 17 4 8 2 25 26 2 25 26 2 25 26 3 8 3 8 3 8 1 27 28 1 27 28 1 27 28 9 11 9 11 1 10 1 10 14 29 14 29 13 15 13 15 14 18 14 18 19 31 19 31 13 30 13 30 21 32 21 32 22 33 22 33 11 30 11 30 20 34 20 34 20 35 20 35 23 37 23 37 23 38 23 38 19 36 19 36 18 36 18 36 22 39 22 39 21 39 21 47.98 -73.2002 169.6257 -17.0826 163.1517 8.0234 176.1476 -14.4603 -134.3822 105.6311 177.9585 58.0365 -61.9501 -171.589 9.0773 -5.0044 175.6619 2.5237 -174.6909 14.1261 132.7841 -103.97 132.5075 -108.8345 14.4114 -101.919 16.739 139.9849 -11.1897 166.2875 -136.6816 40.7957 106.1088 -76.4139 -172.5539 -52.5868 71.5497 -57.4862 62.4809 -173.3826 60.4776 -179.5553 -55.4188 166.3936 -14.3474 -10.6908 168.5682 -2.8791 176.8731 177.8269 -2.4208 -177.3179 1.7459 1.9324 -179.0038 -179.0196 0.6296 1.2113 -179.1395 0.5078 -179.8817 -179.1509 0.4596 179.8749 -0.0096 -0.48 179.6356 -0.2417 179.4274 -179.2731 0.396 -179.0902 1.0125 0.2514 -179.6459 179.1418 -1.0412 -0.1964 179.6206 -0.987 179.3389 179.4158 -0.2583 -0.1332 179.9134 179.4674 -0.486 0.1665 -179.8696 -179.9518 0.0121 -0.0914 179.9685 179.8072 -0.1329 -0.0193 -179.9895 -179.8318 0.198 -0.1808 179.9773 179.7718 -0.07 0.1674 -179.9899 -179.7966 0.046 -0.1236 179.9185 179.816 -0.142 0.1796 -179.8624 -179.8504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 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5.124046 6.562721 5.252965 6.332539 7.738211 7.609556 8.752874 10.060709 7.973174 2.846838 10.316782 9.332305 11.250988 2.455906 2.459448 11.704873 12.497711 12.707686 1.413068 1.417201 0.000000 2.691263 2.987467 3.026894 1.108012 2.202389 2.163443 2.152867 2.967256 3.118814 4.425071 4.240003 4.299143 5.349047 5.251725 5.177943 4.945959 5.322891 6.672590 6.513060 7.166327 6.325416 6.617562 7.061084 0.000000 4.552135 2.151973 3.240286 2.219166 1.102631 3.252829 3.324281 4.603352 5.073286 6.492768 5.769407 2.896966 7.351120 7.015096 7.289409 2.928611 4.254004 8.746113 8.667475 9.322786 4.279854 5.264249 5.291739 2.385339 0.000000 4.172142 2.150354 3.056814 2.230503 1.111018 3.050606 2.748041 4.302819 4.710518 6.118357 5.488346 2.915274 6.996055 6.699615 6.898252 3.036792 4.222968 8.381032 8.273520 8.938185 4.375494 5.256907 5.336436 3.064382 1.796359 0.000000 2.120598 3.731664 3.618875 2.189723 2.884767 2.752880 1.108714 3.120349 2.839032 4.028779 4.422329 4.922858 5.111243 5.245927 4.575661 5.493725 5.913865 6.354714 5.914484 6.693151 6.826744 7.161718 7.573397 3.086468 3.748900 2.614689 0.000000 2.054859 4.333203 4.480225 2.217317 3.058464 3.471974 1.101455 3.910296 3.330671 4.463173 5.342160 5.577416 5.763512 6.102841 4.696147 5.934729 6.760368 6.938218 6.069015 7.070220 7.323552 7.997262 8.258407 2.506941 3.439318 3.040577 1.809156 0.000000 4.653454 4.176075 2.779364 4.262923 4.996105 2.758427 4.925634 2.176184 3.436776 3.957256 1.094517 5.017664 3.459380 2.168295 5.389527 6.409590 4.829792 4.674036 6.203831 5.906091 7.405027 6.097695 7.287256 4.627956 5.815743 5.593720 4.991622 5.987715 0.000000 5.344596 6.535080 5.147857 6.003220 7.086331 4.699005 6.193055 3.456096 3.933857 3.481083 2.160275 7.490003 2.189559 1.095713 4.674723 8.856970 7.323346 2.736796 4.927066 4.129901 9.893937 8.557173 9.775966 6.231820 7.915711 7.615921 6.272360 7.187665 2.510037 0.000000 2.444373 7.041813 6.358163 4.891210 6.349192 5.055360 3.825263 4.143697 2.732309 2.178848 4.926405 8.425261 3.472313 4.669929 1.093452 9.249217 9.190093 3.932795 2.173626 3.452259 10.633885 10.578590 11.250323 4.916558 6.947276 6.556588 4.200009 4.026957 5.999588 5.622900 0.000000 6.503239 2.699613 4.090839 4.170853 2.627225 4.724001 5.148998 6.160302 6.880724 8.311789 7.097558 2.194967 9.013089 8.447614 9.221924 1.094940 3.458404 10.439899 10.589768 11.146278 2.169502 3.917609 3.440999 4.626932 2.348919 2.536285 5.139696 5.339467 6.861663 9.221476 8.937934 0.000000 6.654478 2.679180 2.506846 4.760875 4.175047 3.822815 5.974364 4.750610 6.095297 7.209354 4.742639 2.174732 7.180542 6.044914 8.547454 3.444268 1.092575 8.507019 9.649511 9.633276 3.921013 2.184876 3.455230 5.286141 4.708449 4.633704 5.879138 6.833178 3.918934 6.379655 8.797655 4.355870 0.000000 5.861555 8.458592 7.151402 7.344423 8.674479 6.364031 7.094906 4.927803 4.654258 3.466578 4.113037 9.582372 2.181191 2.730828 3.935947 10.870533 9.613288 1.096548 3.449658 2.170073 12.022635 10.905466 12.053258 7.460721 9.476287 9.125201 7.223625 7.906306 4.832947 2.499189 5.029325 11.068337 8.739170 0.000000 4.854694 9.250271 8.362132 7.242811 8.732626 7.122452 6.279240 5.923377 4.671786 3.450073 6.201743 10.613396 3.949179 5.388216 2.164955 11.560521 11.203688 3.438564 1.095462 2.189337 12.918665 12.598900 13.409548 7.224391 9.367027 8.969157 6.545012 6.534896 7.282037 6.004494 2.509322 11.338265 10.653744 4.348226 0.000000 6.143593 9.823685 8.674540 8.211720 9.679105 7.626993 7.567036 6.214638 5.376757 3.941106 5.896325 11.091139 3.455831 4.674100 3.440390 12.243404 11.377671 2.167178 2.190312 1.095639 13.511577 12.735274 13.751708 8.239832 10.414327 10.027564 7.752042 8.113456 6.832659 4.833202 4.352402 12.239793 10.627509 2.503339 2.513967 0.000000 8.890472 4.615050 5.861722 6.537892 5.018962 6.807519 7.562425 8.218526 9.120485 10.525454 8.915126 3.443656 11.059565 10.297049 11.537161 2.167668 3.924626 12.485799 12.876128 13.316040 1.096114 3.435666 2.179215 6.982426 4.758177 4.887297 7.437320 7.803483 8.444148 10.921615 11.328199 2.482165 5.017064 12.998057 13.677045 14.398144 0.000000 9.021644 4.617200 4.909220 6.946154 5.988963 6.236301 8.163959 7.244998 8.565661 9.702060 7.207497 3.439113 9.649739 8.463629 11.028625 3.918909 2.163498 10.946628 12.138709 12.103079 3.433826 1.096157 2.181009 7.452802 6.278262 6.249133 7.982619 8.908017 6.315787 8.682691 11.239709 5.013762 2.508026 11.108004 13.138949 13.080652 4.345639 0.000000 9.957268 5.345764 6.194222 7.653200 6.322652 7.418507 8.816443 8.677749 9.836647 11.133612 8.987018 3.941729 11.354071 10.331906 12.333916 3.448294 3.450466 12.730287 13.572275 13.757153 2.183130 2.187140 1.094894 8.138806 6.313778 6.362979 8.626845 9.316325 8.255255 10.726155 12.339676 4.343347 4.361145 13.043906 14.490228 14.793159 2.517499 2.519073 0.000000 0.8775757 0.1119342 0.0999632 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12064 LenP2D= 38443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.07D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -954.859999431435 -954.924328596856 -0.064329165420 -955.061634114930 -0.137305518075 -954.657791707007 0.403842407923 -955.118902088852 -0.461110381845 -955.154956265368 -0.036054176516 -955.157267714887 -0.002311449520 -955.157657524484 -0.000389809597 -955.157671714736 -0.000014190252 -955.157676031544 -0.000004316808 -955.157612736481 0.000063295063 -955.157612702119 0.000000034362 -955.157612999453 -0.000000297334 -955.157613239479 -0.000000240026 -955.157613297542 -0.000000058063 -955.157613298669 -0.000000001127 -955.157613298870 -0.000000000201 -955.157613298887 -0.000000000017 -955.157613299 18 9.511664156608e+02 -5.678724031825e+03 2.043886208175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11713414e-03 9.58110057e-01 -1.22069007e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 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 0.004506926 0.011365918 -0.001023853 -0.008777075 0.011374227 -0.020982039 0.002841856 -0.021452719 0.002817981 -0.004509008 -0.004511482 0.009718162 -0.005919711 0.004019624 0.013343263 0.006588007 0.016747552 0.000471926 0.003745883 0.012716866 -0.002272968 -0.015209743 -0.008868448 0.001546697 0.019754289 -0.000280771 -0.000706991 -0.007545820 0.006763792 0.000388478 -0.011504016 -0.003537355 0.000925618 0.013823556 0.002074832 0.016170297 0.006235538 -0.012900692 0.002063612 0.011642564 -0.006255583 -0.000756147 -0.017074143 0.009670987 0.000360031 0.001185302 0.003182255 0.000989094 0.010122594 -0.006622022 0.002222110 -0.012178583 -0.009749817 0.004964569 0.014909135 -0.003140297 -0.001898422 0.015521298 0.007797361 -0.005020760 -0.006248580 0.008235746 -0.001378006 -0.002649936 -0.007591417 -0.003671248 -0.010095617 -0.004077454 -0.003925216 0.000022556 -0.000722491 -0.006721296 0.002210138 0.001060833 -0.003890169 -0.001761557 -0.002998075 -0.002551126 -0.006158336 0.000430960 -0.000060341 -0.007147318 -0.000297181 -0.001987106 -0.000836179 -0.000692770 0.000655494 0.001241463 -0.004694893 0.001286000 0.000170249 0.001094048 -0.000354761 0.001724601 0.005396406 0.002388219 0.002181140 0.001464235 0.000922439 0.001489605 -0.004774670 0.001004037 0.002740511 0.003833653 -0.001575820 0.003664566 -0.002034875 -0.000158494 -0.003041870 0.003123479 -0.000215696 -0.000236560 -0.003820906 -0.001234585 -0.005427726 -0.001328857 -0.001852982 0.021452719 0.007177475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.169940700952 -955.169991498614 -0.000050797662 -955.169922617318 0.000068881296 -955.169920912166 0.000001705152 -955.169923262621 -0.000002350456 -955.169923231728 0.000000030894 -955.169923354150 -0.000000122422 -955.169923365920 -0.000000011771 -955.169923366595 -0.000000000675 -955.169923366705 -0.000000000110 -955.169923366697 0.000000000008 -955.169923367 11 9.503859810749e+02 -5.642862372802e+03 2.026387753844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 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 -18.802885 -14.059527 -14.038963 -9.973737 -9.971054 -9.958790 -9.948246 -9.944318 -9.937981 -9.923900 -9.919568 -9.919265 -9.908556 -9.908081 -9.907045 -9.906901 -9.904984 -9.904000 -9.903211 -9.902608 -9.900766 -9.895062 -9.894448 -0.978688 -0.954633 -0.807278 -0.795143 -0.759504 -0.750419 -0.743712 -0.705592 -0.689610 -0.672608 -0.664944 -0.659381 -0.627846 -0.589414 -0.584293 -0.559674 -0.548092 -0.535023 -0.525527 -0.506895 -0.489282 -0.482653 -0.469903 -0.450989 -0.448136 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0.81413 0.74961 0.53768 0.93899 0.90292 0.78638 0.10100 0.12563 0.24679 1.17438 0.81399 0.75178 0.55683 0.91295 0.94020 0.75982 0.07271 0.19466 0.25224 1.17441 0.81413 0.75363 0.53201 0.93215 0.91779 0.75521 0.07693 0.03533 0.24893 1.17441 0.81414 0.75450 0.53631 0.93986 0.91133 0.75220 0.13539 -0.02265 0.24556 1.17442 0.81412 0.75450 0.53118 0.92018 0.92717 0.75431 0.07302 0.03088 0.24505 1.17443 0.81414 0.75602 0.52515 0.91191 0.93804 0.74992 -0.04282 0.12390 0.24707 1.17439 0.81421 0.75179 0.52783 0.92873 0.90481 0.77908 0.13430 -0.00746 0.25631 0.51121 0.20719 0.51388 0.24037 0.51067 0.25850 0.51168 0.27269 0.51567 0.25257 0.51316 0.22700 0.51536 0.24618 0.51355 0.21500 0.51878 0.24800 0.51185 0.21764 0.51589 0.24242 0.51616 0.25495 0.51603 0.25668 0.51653 0.26301 0.51620 0.26114 0.51596 0.25776 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 O 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 -0.266672 -0.213983 -0.023189 -0.258234 -0.446317 -0.023014 -0.334257 0.277075 0.048122 0.185442 -0.420823 0.411241 0.431343 -0.479088 -0.395748 -0.363051 -0.377464 -0.429566 -0.240509 -0.241043 -0.224820 -0.197760 -0.263999 0.281597 0.245750 0.230823 0.215629 0.231763 0.259833 0.238467 0.271445 0.233224 0.270514 0.241693 0.228898 0.227285 0.220460 0.222655 0.226278 0.00000 3.64607020e-02 9.51816589e-01 -5.32158386e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0927 2.4193 -0.1353 2.4248 -125.4085 -116.2429 -140.0765 -8.5023 -0.1820 -0.7724 1.8341 10.9997 -12.8339 -8.5023 -0.1820 -0.7724 65.3604 -6.4075 18.0965 -5.5602 -6.5799 -10.0210 4.1139 10.4600 3.9375 -4.6678 -11008.2032 -1488.3569 -207.6027 -50.6400 22.5637 -42.6858 2.6704 -28.0477 9.4174 -2069.6654 -2325.2627 -325.7124 3.5984 -5.4452 -8.4951 0 -955.1699234 5.958E-9 4.476E-5 1.3636385,8.17802,-9.5416585,-6.3212683,-0.1353328,-0.5742458 C01 [X(C20H16N2O1)] 0.0364607 0.9518166 -0.0532158 @ 0.000007671 0.000035348 -0.000051284 -0.000066930 -0.000063043 -0.000110749 -0.000066459 0.000014548 0.000029180 -0.000071645 -0.000200020 0.000170469 -0.000013249 0.000053225 -0.000028225 0.000057246 0.000156853 -0.000007370 0.000059246 0.000034341 -0.000028770 -0.000026600 -0.000110319 -0.000034767 0.000045210 0.000000469 0.000005693 -0.000041060 0.000075108 0.000016442 -0.000011963 0.000049900 0.000008389 0.000125864 0.000054985 0.000080632 0.000022308 -0.000074383 0.000000426 0.000043266 0.000012254 -0.000007904 -0.000036234 -0.000012857 0.000010295 -0.000048821 -0.000011579 -0.000022821 -0.000061560 -0.000057113 -0.000034906 -0.000052204 0.000013904 0.000004040 0.000027169 -0.000049201 0.000001777 0.000025273 0.000064150 -0.000007771 0.000035079 0.000004411 0.000000804 0.000013137 0.000024986 -0.000000782 0.000009071 -0.000023437 0.000012143 0.000019204 0.000037971 -0.000030469 0.000016802 -0.000008480 0.000002468 -0.000018069 -0.000023622 0.000006180 -0.000008386 -0.000013475 0.000003777 -0.000003400 -0.000008561 0.000010132 -0.000000137 0.000000346 -0.000003730 -0.000009935 0.000003230 -0.000006966 0.000013201 0.000005716 -0.000001475 0.000000763 0.000002449 0.000018771 0.000011974 0.000006177 0.000006729 0.000009206 0.000004938 -0.000003358 -0.000010929 0.000016867 0.000002021 -0.000008017 -0.000008960 -0.000001383 0.000002756 -0.000003160 -0.000000519 0.000007042 -0.000004336 0.000000733 0.000004109 0.000000370 -0.000007855 284.2267999999998 AuxInfo=1/0/N:23,21,22,20,19,18,16,17,15,14,11,5,7,13,4,12,10,8,6,9,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39ONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s1s4;s6;s1s8;s9;s8;s2;s10;s11s13;s10;s12;s12;s13;s15;s18s19;s16;s17;s21s22;s4;s5;s5;s7;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000272281 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:23,21,22,20,19,18,16,17,15,14,11,5,7,13,4,12,10,8,6,9,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39ONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s1s4;s6;s1s8;s9;s8;s2;s10;s11s13;s10;s12;s12;s13;s15;s18s19;s16;s17;s21s22;s4;s5;s5;s7;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30232.inp" -scrdir="/scratch/" chk=000272281-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 000272281 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 16 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000043 0.012960 0.003633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.296405e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.9187545184 262 616 262 79 79 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 39 39 39 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 0 284.2267999999998 AuxInfo=1/0/N:23,21,22,20,19,18,16,17,15,14,11,5,7,13,4,12,10,8,6,9,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39ONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s1s4;s6;s1s8;s9;s8;s2;s10;s11s13;s10;s12;s12;s13;s15;s18s19;s16;s17;s21s22;s4;s5;s5;s7;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653055 0.000000 4.155632 1.401955 0.000000 2.466208 2.367047 2.393622 0.000000 3.906248 1.498230 2.413562 1.549082 0.000000 2.857458 2.204508 1.328132 1.529978 2.391221 0.000000 1.485401 3.653887 3.555240 1.535363 2.649595 2.481774 0.000000 2.484413 3.620919 2.491366 2.565261 3.760531 1.448904 2.874620 0.000000 1.412430 4.599832 3.708314 2.856440 4.302865 2.451739 2.466376 1.416576 0.000000 2.410690 5.975860 4.963557 4.280088 5.738897 3.787849 3.743983 2.489235 1.436039 0.000000 3.776638 4.423685 3.067251 3.908054 4.927553 2.543116 4.298717 1.438631 2.458721 2.863145 0.000000 6.037508 1.404145 2.444290 3.740136 2.575186 3.533962 4.970938 4.886664 5.953815 7.301171 5.482750 0.000000 3.737637 6.476289 5.257712 5.187645 6.551049 4.312189 4.925458 2.864926 2.476704 1.448452 2.458293 7.693451 0.000000 4.249201 5.791913 4.449746 5.013401 6.183440 3.803575 5.123192 2.460298 2.838178 2.494256 1.388388 6.868499 1.439226 0.000000 2.809906 7.086134 6.212044 5.123615 6.613763 4.960926 4.263104 3.807262 2.510687 1.432391 4.295265 8.449752 2.488803 3.800021 0.000000 6.811701 2.450345 3.737479 4.443761 2.979500 4.641025 5.557138 6.057825 6.970222 8.371363 6.802702 1.424512 8.907351 8.182248 9.409638 0.000000 6.911125 2.457236 2.861031 4.784463 3.866097 4.165176 6.022363 5.310894 6.562226 7.790253 5.542699 1.425119 7.927754 6.892803 9.060085 2.460055 0.000000 4.886844 7.906792 6.674999 6.567338 7.961131 5.742718 6.186982 4.296140 3.778783 2.476287 3.774182 9.113251 1.431439 2.509739 2.839404 10.336213 9.298365 0.000000 4.207864 8.380452 7.415559 6.491856 7.985006 6.214005 5.656644 4.945183 3.781172 2.456054 5.130186 9.724756 2.853782 4.292781 1.398003 10.738176 10.242507 2.451774 0.000000 5.076503 8.743999 7.617183 7.117935 8.583514 6.545973 6.491706 5.144684 4.281120 2.845518 4.921260 10.023668 2.462969 3.787019 2.453704 11.160652 10.351264 1.398739 1.430052 0.000000 8.202825 3.737114 4.896946 5.844360 4.390354 5.932179 6.951308 7.315092 8.303537 9.683619 7.924994 2.455333 10.132868 9.307891 10.763503 1.411102 2.828536 11.553335 12.074518 12.438405 0.000000 8.280394 3.736586 4.266685 6.100678 5.024610 5.566353 7.320874 6.710578 7.962673 9.185983 6.879419 2.450187 9.287016 8.203653 10.457638 2.822763 1.407378 10.639181 11.635540 11.719925 2.438300 0.000000 8.866354 4.250886 5.124046 6.562721 5.252965 6.332539 7.738211 7.609556 8.752873 10.060708 7.973174 2.846837 10.316782 9.332306 11.250988 2.455906 2.459448 11.704873 12.497711 12.707686 1.413067 1.417201 0.000000 2.691264 2.987467 3.026893 1.108012 2.202388 2.163443 2.152866 2.967257 3.118814 4.425072 4.240004 4.299143 5.349047 5.251726 5.177943 4.945958 5.322891 6.672590 6.513060 7.166327 6.325415 6.617561 7.061084 0.000000 4.552135 2.151973 3.240285 2.219166 1.102631 3.252829 3.324281 4.603352 5.073286 6.492768 5.769407 2.896966 7.351119 7.015095 7.289409 2.928611 4.254004 8.746113 8.667475 9.322786 4.279853 5.264248 5.291738 2.385339 0.000000 4.172142 2.150354 3.056814 2.230504 1.111018 3.050607 2.748041 4.302820 4.710519 6.118358 5.488347 2.915274 6.996056 6.699616 6.898252 3.036792 4.222968 8.381032 8.273520 8.938185 4.375494 5.256907 5.336436 3.064381 1.796359 0.000000 2.120597 3.731664 3.618876 2.189722 2.884767 2.752881 1.108714 3.120349 2.839032 4.028779 4.422329 4.922859 5.111243 5.245927 4.575661 5.493725 5.913865 6.354714 5.914484 6.693151 6.826744 7.161718 7.573397 3.086468 3.748900 2.614689 0.000000 2.054860 4.333203 4.480224 2.217317 3.058464 3.471973 1.101455 3.910296 3.330671 4.463173 5.342160 5.577416 5.763512 6.102841 4.696147 5.934729 6.760368 6.938218 6.069015 7.070220 7.323552 7.997262 8.258406 2.506941 3.439318 3.040577 1.809155 0.000000 4.653454 4.176075 2.779364 4.262923 4.996104 2.758427 4.925634 2.176185 3.436776 3.957256 1.094517 5.017664 3.459380 2.168296 5.389527 6.409589 4.829792 4.674037 6.203831 5.906092 7.405026 6.097694 7.287256 4.627956 5.815743 5.593720 4.991623 5.987716 0.000000 5.344596 6.535080 5.147857 6.003219 7.086331 4.699004 6.193054 3.456096 3.933857 3.481082 2.160274 7.490003 2.189559 1.095713 4.674722 8.856969 7.323346 2.736796 4.927066 4.129901 9.893937 8.557173 9.775965 6.231820 7.915710 7.615921 6.272359 7.187664 2.510037 0.000000 2.444372 7.041813 6.358162 4.891210 6.349192 5.055360 3.825262 4.143697 2.732309 2.178848 4.926405 8.425261 3.472312 4.669928 1.093451 9.249216 9.190093 3.932795 2.173626 3.452259 10.633884 10.578590 11.250323 4.916558 6.947276 6.556588 4.200008 4.026957 5.999588 5.622900 0.000000 6.503239 2.699613 4.090839 4.170853 2.627226 4.724001 5.148998 6.160302 6.880723 8.311788 7.097558 2.194967 9.013089 8.447614 9.221923 1.094940 3.458404 10.439898 10.589768 11.146278 2.169502 3.917608 3.440999 4.626931 2.348919 2.536284 5.139696 5.339466 6.861663 9.221476 8.937933 0.000000 6.654478 2.679179 2.506846 4.760875 4.175047 3.822816 5.974364 4.750610 6.095297 7.209355 4.742639 2.174732 7.180542 6.044914 8.547455 3.444267 1.092575 8.507020 9.649511 9.633276 3.921013 2.184875 3.455229 5.286141 4.708448 4.633705 5.879139 6.833177 3.918934 6.379655 8.797655 4.355870 0.000000 5.861555 8.458592 7.151402 7.344422 8.674478 6.364031 7.094906 4.927802 4.654258 3.466577 4.113037 9.582372 2.181191 2.730828 3.935947 10.870533 9.613289 1.096547 3.449658 2.170072 12.022635 10.905466 12.053258 7.460722 9.476287 9.125201 7.223625 7.906306 4.832948 2.499189 5.029324 11.068337 8.739170 0.000000 4.854693 9.250271 8.362132 7.242810 8.732625 7.122452 6.279239 5.923377 4.671786 3.450073 6.201743 10.613396 3.949178 5.388216 2.164955 11.560521 11.203688 3.438564 1.095461 2.189337 12.918665 12.598899 13.409548 7.224391 9.367027 8.969157 6.545011 6.534896 7.282037 6.004493 2.509322 11.338265 10.653744 4.348225 0.000000 6.143593 9.823686 8.674540 8.211719 9.679105 7.626994 7.567036 6.214638 5.376757 3.941106 5.896325 11.091140 3.455831 4.674099 3.440390 12.243404 11.377671 2.167178 2.190312 1.095639 13.511576 12.735274 13.751708 8.239832 10.414327 10.027564 7.752041 8.113456 6.832659 4.833203 4.352401 12.239793 10.627509 2.503339 2.513967 0.000000 8.890473 4.615050 5.861722 6.537893 5.018963 6.807519 7.562426 8.218526 9.120485 10.525454 8.915127 3.443656 11.059566 10.297050 11.537161 2.167669 3.924626 12.485799 12.876129 13.316041 1.096115 3.435666 2.179214 6.982426 4.758177 4.887297 7.437320 7.803483 8.444148 10.921615 11.328199 2.482166 5.017064 12.998057 13.677045 14.398144 0.000000 9.021644 4.617201 4.909221 6.946155 5.988963 6.236302 8.163959 7.244999 8.565661 9.702060 7.207497 3.439113 9.649739 8.463630 11.028626 3.918909 2.163499 10.946628 12.138710 12.103079 3.433826 1.096158 2.181009 7.452802 6.278262 6.249133 7.982620 8.908017 6.315787 8.682692 11.239709 5.013763 2.508026 11.108005 13.138949 13.080653 4.345639 0.000000 9.957268 5.345764 6.194223 7.653200 6.322653 7.418507 8.816444 8.677750 9.836647 11.133612 8.987018 3.941729 11.354072 10.331907 12.333917 3.448294 3.450466 12.730288 13.572276 13.757154 2.183130 2.187141 1.094894 8.138806 6.313778 6.362979 8.626845 9.316325 8.255255 10.726155 12.339676 4.343348 4.361145 13.043907 14.490228 14.793159 2.517500 2.519073 0.000000 C20H16N2O 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 0 284.2267999999998 AuxInfo=1/0/N:23,21,22,20,19,18,16,17,15,14,11,5,7,13,4,12,10,8,6,9,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:39ONN2CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3s4;s1s4;s6;s1s8;s9;s8;s2;s10;s11s13;s10;s12;s12;s13;s15;s18s19;s16;s17;s21s22;s4;s5;s5;s7;s7;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8775758 0.1119342 0.0999632 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= 14535 NPrTT= 75222 LenC2= 12064 LenP2D= 38443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.07D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -954.878162311288 -954.917084129613 -0.038921818325 -955.056696833481 -0.139612703868 -954.692157846697 0.364538986784 -955.136677170597 -0.444519323901 -955.165181598796 -0.028504428198 -955.169188482593 -0.004006883797 -955.169973123401 -0.000784640809 -955.169992325464 -0.000019202063 -955.169998724611 -0.000006399147 -955.169921397477 0.000077327134 -955.169920675189 0.000000722289 -955.169921749909 -0.000001074721 -955.169921773059 -0.000000023149 -955.169921869150 -0.000000096092 -955.169921871342 -0.000000002191 -955.169921871595 -0.000000000253 -955.169921871636 -0.000000000041 -955.169921872 18 9.503859987587e+02 -5.642862475544e+03 2.026387800395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629130. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.33D+03 4.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 5.25D+02 6.74D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.19D+00 1.11D-01. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 7.55D-04 1.40D-03. 96 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.60D-07 2.81D-05. 12 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.54D-11 2.09D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.97D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 578 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 553.592 7.727 232.003 -1.889 1.205 100.062 1072.104 59.588 514.246 -3.474 3.158 161.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3819.800S 2018-03-14T21:08:22.000+01:00 -18.80289 -14.05953 -14.03896 -9.97374 -9.97105 -9.95879 -9.94825 -9.94432 -9.93798 -9.92390 -9.91957 -9.91927 -9.90855 -9.90808 -9.90704 -9.90690 -9.90498 -9.90400 -9.90321 -9.90261 -9.90076 -9.89506 -9.89445 -0.97869 -0.95463 -0.80728 -0.79514 -0.75950 -0.75042 -0.74371 -0.70559 -0.68961 -0.67261 -0.66494 -0.65938 -0.62785 -0.58941 -0.58429 -0.55967 -0.54809 -0.53502 -0.52553 -0.50689 -0.48928 -0.48265 -0.46990 -0.45099 -0.44814 -0.43256 -0.42706 -0.42351 -0.41157 -0.40045 -0.38925 -0.38386 -0.38162 -0.37768 -0.37266 -0.36957 -0.36612 -0.36077 -0.35115 -0.34666 -0.33048 -0.31789 -0.31459 -0.31122 -0.30552 -0.29988 -0.29810 -0.28675 -0.27847 -0.25206 -0.24356 -0.23411 -0.22362 -0.22061 -0.19167 -0.16039 -0.08254 -0.06074 -0.03232 -0.02160 -0.01127 -0.00111 0.02683 0.05678 0.06653 0.07652 0.08764 0.09184 0.10657 0.10863 0.11188 0.11621 0.12069 0.13119 0.13284 0.13369 0.13721 0.14380 0.14660 0.15046 0.15302 0.15749 0.16582 0.17526 0.17673 0.18100 0.19066 0.20585 0.21035 0.21543 0.22280 0.22695 0.23537 0.23936 0.24598 0.24747 0.25362 0.25709 0.26398 0.26559 0.27185 0.27801 0.28022 0.29088 0.29397 0.29763 0.30238 0.31059 0.31711 0.32642 0.33281 0.33973 0.34118 0.34727 0.34997 0.35203 0.35696 0.36160 0.36294 0.37063 0.37145 0.37508 0.37962 0.38136 0.38507 0.38861 0.38932 0.39576 0.40028 0.40430 0.40658 0.41108 0.41879 0.42249 0.42662 0.43070 0.43478 0.44349 0.45542 0.46202 0.47319 0.47685 0.48329 0.48986 0.49373 0.50321 0.51736 0.53411 0.53849 0.54781 0.56780 0.58110 0.58697 0.59364 0.60057 0.60588 0.62997 0.63406 0.64483 0.65032 0.65467 0.66168 0.66604 0.67098 0.69595 0.71261 0.72069 0.73416 0.76466 0.78013 0.78997 0.81857 0.83163 0.85301 0.86324 0.88878 0.90130 0.91665 0.91883 0.94049 0.94705 0.95148 0.95869 0.97148 0.98417 0.99552 1.00809 1.01439 1.02623 1.04603 1.05571 1.07232 1.08844 1.09724 1.11634 1.13006 1.13454 1.15564 1.16994 1.17475 1.20045 1.21313 1.21966 1.23416 1.25396 1.29243 1.30004 1.31587 1.33442 1.42697 1.44721 1.47664 1.48876 1.50486 1.56291 1.77084 22.28154 22.30190 22.47179 22.50728 22.55265 22.55942 22.56267 22.56555 22.57689 22.58538 22.64000 22.65429 22.66291 22.68616 22.68955 22.72461 22.75869 22.77348 22.77723 22.80160 31.51015 31.55263 41.54991 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 O 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 -0.266667 -0.213963 -0.023189 -0.258244 -0.446341 -0.023022 -0.334252 0.277088 0.048098 0.185437 -0.420812 0.411229 0.431348 -0.479091 -0.395749 -0.363048 -0.377457 -0.429575 -0.240507 -0.241037 -0.224814 -0.197758 -0.264001 0.281599 0.245754 0.230832 0.215632 0.231763 0.259832 0.238470 0.271449 0.233223 0.270508 0.241696 0.228898 0.227281 0.220458 0.222653 0.226279 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 O N N C C C C C C C C C C C C C C C C C C C C -0.266667 -0.213963 -0.023189 0.023355 0.030245 -0.023022 0.113143 0.277088 0.048098 0.185437 -0.160980 0.411229 0.431348 -0.240621 -0.124300 -0.129826 -0.106949 -0.187879 -0.011609 -0.013756 -0.004356 0.024895 -0.037723 0.00000 -4.01223199e-02 -9.52229869e-01 -4.19908543e-02 5.53592349e+02 7.72653964e+00 2.32003165e+02 -1.88887030e+00 1.20464795e+00 1.00061829e+02 -5.0456 -0.0009 -0.0004 -0.0003 1.7576 8.6065 28.0181 43.7931 66.9302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9861 43.7441 66.9273 73.9288 105.4452 133.8676 175.7321 178.6428 194.4091 219.7311 235.7622 264.2593 308.4268 356.8555 366.5472 374.2149 410.9265 420.4804 443.3716 468.1693 490.9001 503.6775 514.8278 533.9264 569.2650 584.2343 591.9958 614.5697 644.5763 661.2730 684.6241 692.6991 702.7623 754.3105 755.4174 762.4833 796.1227 824.2009 824.9542 830.7249 837.1487 878.5241 889.3789 890.2032 937.4957 953.2666 963.6555 964.1450 973.7869 979.6354 980.3325 985.5482 994.9780 1006.9015 1026.5286 1032.0468 1052.8131 1056.6136 1059.4196 1095.3851 1117.0052 1124.0578 1146.5181 1167.8798 1170.8734 1171.7691 1180.9509 1187.6780 1206.4654 1234.1859 1263.3443 1277.7542 1290.7207 1302.4108 1323.3843 1334.1220 1351.5733 1369.4385 1387.6313 1392.2732 1406.2534 1416.0479 1438.8489 1448.5739 1456.9859 1470.1663 1481.3386 1496.5148 1515.8283 1554.8655 1568.8687 1584.5838 1606.6655 1616.1093 1630.1539 2949.4235 2980.8686 2995.1147 3060.1508 3094.7980 3122.4060 3125.1286 3133.3826 3134.1047 3137.0778 3149.7740 3155.8342 3162.8824 3164.3613 3174.3740 3182.9670 5.6010 3.9701 5.0132 5.9632 3.6204 3.4859 5.1113 5.1362 2.9239 6.2170 5.0517 4.5849 4.3375 6.1232 4.1632 4.2797 2.9373 3.1393 5.1525 6.6530 5.0512 2.9987 4.5655 4.7765 3.3792 6.7969 6.1693 6.4179 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