Gaussian 09 GINC-KIMIK2029 CBGUSER 000220828 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:19,24,14,15,22,23,20,10,11,16,17,21,13,12,6,9,18,8,5,7,25,4,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,25.1/rA:42O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s7;s6;s6;s8;s8;s10;s11;s9;s9;s12;s14s15;s13;s18s20;s16;s17;s22s23;s2s3s18;s5;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24858.inp" -scrdir="/scratch/" chk=000220828.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 000220828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 7 25 42 25 5 8 27 6 7 26 10 11 9 12 13 16 17 14 28 15 29 18 30 20 31 19 32 19 33 22 34 23 35 21 25 36 21 37 38 24 39 24 40 41 1.2057 1.3793 0.9955 1.2106 1.4819 1.4256 1.0273 1.5157 1.5537 1.1314 1.4021 1.4026 1.4949 1.4107 1.4121 1.4004 1.4009 1.3975 1.0897 1.3976 1.0897 1.3992 1.0919 1.3932 1.0909 1.3984 1.0894 1.3984 1.0895 1.398 1.0917 1.3976 1.0906 1.3997 1.4844 1.0889 1.3992 1.0909 1.0914 1.3987 1.0894 1.3992 1.0892 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 5 5 8 4 4 4 6 6 7 5 5 10 1 1 5 4 4 12 7 7 16 6 6 14 6 6 15 8 8 18 8 8 20 10 10 19 11 11 19 9 9 22 9 9 23 12 12 21 14 14 15 13 13 21 18 18 20 16 16 24 17 17 24 22 22 23 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 42 8 27 27 6 7 26 7 26 26 10 11 11 5 9 9 12 13 13 16 17 17 14 28 28 15 29 29 18 30 30 20 31 31 19 32 32 19 33 33 22 34 34 23 35 35 21 25 25 15 36 36 21 37 37 20 38 38 24 39 39 24 40 40 23 41 41 3 18 18 112.0628 118.4858 112.1222 113.7423 114.5182 108.8462 108.4436 109.144 109.5077 106.0389 121.2397 119.0821 119.6781 118.8867 123.3639 117.7367 118.3278 121.8838 119.5384 119.9317 119.5135 120.5346 120.0549 120.463 119.4811 120.0639 120.3043 119.6313 119.3375 121.1728 119.4882 120.0555 119.9321 120.0096 120.1969 119.8166 119.9864 120.1721 119.8206 120.0074 119.5684 120.1268 120.3047 119.5704 120.1929 120.236 121.2124 117.5043 121.2828 119.8319 120.0882 120.08 120.7529 119.6462 119.6009 119.1005 120.0434 120.8561 120.1006 119.8363 120.0626 120.0946 119.8697 120.0344 120.1282 119.9378 119.9335 118.9855 111.6574 129.3571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 8 8 8 27 27 27 5 5 27 27 4 4 7 7 26 26 4 4 6 6 26 26 5 5 11 11 5 5 10 10 1 1 5 5 4 4 13 13 4 4 12 12 7 7 17 17 7 7 16 16 6 6 28 28 6 6 29 29 8 8 30 30 8 8 31 31 10 10 32 32 11 11 33 33 9 9 34 34 9 9 35 35 12 12 25 25 12 12 21 21 13 13 37 37 16 16 39 39 17 17 40 40 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 21 21 21 21 24 24 24 24 24 24 24 24 3 18 6 7 26 6 7 26 12 13 12 13 10 11 10 11 10 11 1 9 1 9 1 9 14 28 14 28 15 29 15 29 16 17 16 17 18 30 18 30 20 31 20 31 22 34 22 34 23 35 23 35 19 32 19 32 19 33 19 33 21 25 21 25 21 37 21 37 15 36 15 36 14 36 14 36 24 39 24 39 24 40 24 40 20 38 20 38 2 3 2 3 18 38 18 38 23 41 23 41 22 41 22 41 -0.1236 179.9104 84.0461 -153.505 -38.5705 -51.6028 70.846 -174.2194 -153.7564 32.0168 -18.7855 166.9876 47.3245 -132.7929 -74.9626 104.9199 169.3629 -10.7545 135.5499 -45.7032 -98.813 79.9338 19.0653 -162.1879 -179.5552 0.8119 0.5629 -179.07 179.7348 -0.5266 -0.3807 179.3579 -98.8652 79.5078 82.4486 -99.1784 -173.716 5.8306 0.65 -179.8033 173.6838 -5.7055 -0.475 -179.8643 178.9156 -0.9877 0.5594 -179.3439 -179.0438 0.6566 -0.6807 179.0197 -0.3293 179.6822 179.3072 -0.6813 -0.0361 -179.9941 -179.7764 0.2656 -0.4896 179.7702 179.956 0.2158 0.1282 -179.7841 179.5169 -0.3953 -0.0891 179.9476 179.8994 -0.0639 0.2719 -179.7649 -179.7702 0.1931 -0.1322 -179.8796 179.771 0.0236 0.3749 179.9593 -179.3254 0.2591 0.1427 -179.8695 179.8731 -0.1391 -179.0197 1.0186 1.2402 -178.7214 0.0409 -179.9468 179.9531 -0.0346 -0.1694 -179.9079 179.5775 -0.161 0.0471 179.7856 -179.5367 0.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 14489 LenP2D= 45471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.26D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00310 0.00586 0.00710 0.00966 0.01235 0.01483 0.01647 0.01764 0.01808 0.01953 0.01966 0.02006 0.02020 0.02029 0.02059 0.02087 0.02093 0.02098 0.02100 0.02106 0.02110 0.02111 0.02115 0.02117 0.02120 0.02122 0.02126 0.02138 0.02143 0.02176 0.02189 0.02318 0.02404 0.02535 0.03997 0.05493 0.05998 0.06717 0.07259 0.14515 0.14874 0.15400 0.15761 0.15876 0.15963 0.15973 0.15991 0.15999 0.16001 0.16007 0.16015 0.16020 0.16036 0.16083 0.16128 0.16357 0.19476 0.20918 0.21680 0.21944 0.22000 0.22034 0.22121 0.22641 0.23154 0.23370 0.23408 0.23632 0.24155 0.24837 0.25190 0.25365 0.26139 0.28831 0.30579 0.30961 0.32265 0.33721 0.34016 0.34585 0.34653 0.34713 0.34723 0.34825 0.34856 0.34871 0.34878 0.34884 0.34914 0.34918 0.34960 0.35123 0.35370 0.36805 0.38489 0.40937 0.41529 0.41699 0.42018 0.42273 0.42621 0.43436 0.44028 0.45034 0.45328 0.45695 0.45727 0.45813 0.45874 0.46000 0.46080 0.46417 0.47204 0.47300 0.48525 0.49150 0.50442 0.78127 1.00273 RFO step: Lambda=-1.44165794D-07. 1 2 3 0.00160929 0.00000162 0.00000000 0.00000090 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.39652 2.65941 1.87966 2.37432 2.74886 2.63138 1.93786 2.92644 2.94208 2.09890 2.67741 2.67319 2.82117 2.69014 2.69901 2.68558 2.68914 2.66659 2.07150 2.66998 2.07568 2.66937 2.07192 2.66702 2.06656 2.67408 2.07051 2.67107 2.07057 2.66481 2.06715 2.65947 2.06881 2.68515 2.80892 2.07036 2.66279 2.07077 2.06380 2.67294 2.06946 2.67643 2.06956 2.07048 1.88824 2.18909 1.99861 2.09512 1.99093 1.86495 1.92702 1.88716 1.88739 1.90469 2.08463 2.11703 2.08149 2.06608 2.11285 2.10383 2.08046 2.14011 2.06258 2.14951 2.05498 2.07847 2.09988 2.08484 2.09840 2.10375 2.09350 2.08588 2.10677 2.10760 2.06881 2.10287 2.09767 2.08238 2.09807 2.09177 2.09334 2.09431 2.09320 2.09565 2.10005 2.10473 2.07827 2.10374 2.06295 2.11649 2.10956 2.04915 2.12448 2.08885 2.09729 2.09702 2.11749 2.07671 2.08896 2.06707 2.09188 2.12423 2.09705 2.09195 2.09418 2.09412 2.09419 2.09487 2.09290 2.09450 2.09578 2.11067 1.96915 2.20336 0.00039 -3.14157 1.27065 -2.92809 -0.85881 -1.90017 0.18428 2.25356 3.08314 -0.04852 -0.02773 3.12379 0.92164 -2.21234 -1.15022 1.99898 3.07275 -0.06123 -0.31307 2.85931 1.83722 -1.27358 -2.39685 0.77553 -3.13986 -0.01118 -0.00572 3.12296 3.13827 0.00809 0.00427 -3.12591 2.94031 -0.17859 -0.23291 2.93138 -3.12564 0.01215 0.00647 -3.13893 3.12170 -0.04481 -0.01006 3.10661 -3.11956 0.00410 -0.00095 3.12271 3.12683 -0.01398 0.00698 -3.13383 0.00152 3.14093 -3.12705 0.01235 0.00138 -3.13255 3.13161 -0.00232 0.00099 3.14071 -3.13688 0.00284 0.00631 3.13971 -3.11058 0.02282 0.00416 3.13852 -3.13524 -0.00088 -0.00560 -3.13997 3.12832 -0.00604 -0.00564 3.13387 -3.12957 0.00994 -0.00640 3.13676 3.13439 -0.00564 -0.00493 3.14086 3.13862 0.00122 -3.13750 0.00371 0.00221 -3.13977 0.00128 3.13860 -3.13206 0.00526 0.00627 -3.13876 -3.13324 0.00491 -0.00026 -3.13841 3.13977 0.00162 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00004 -0.00011 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00009 -0.00009 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 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0.00003 -0.00001 0.00007 -0.00005 0.00013 -0.00024 -0.00001 0.00018 0.00011 -0.00018 0.00021 -0.00012 -0.00009 -0.00007 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00004 0.00003 -0.00006 0.00008 -0.00006 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00003 0.00010 0.00048 0.00061 0.00025 0.00074 0.00087 0.00051 0.00015 0.00011 -0.00013 -0.00017 0.00034 -0.00009 0.00044 0.00001 0.00050 0.00007 -0.00075 -0.00139 -0.00063 -0.00127 -0.00049 -0.00114 -0.00040 -0.00029 0.00002 0.00013 0.00026 0.00032 -0.00017 -0.00011 0.00103 0.00099 0.00169 0.00165 0.00002 -0.00001 0.00006 0.00003 -0.00005 0.00013 -0.00009 0.00009 0.00005 0.00021 0.00008 0.00024 -0.00007 0.00011 -0.00010 0.00008 0.00011 0.00014 0.00000 0.00003 0.00018 0.00001 0.00012 -0.00006 -0.00004 0.00007 -0.00001 0.00010 0.00011 0.00013 -0.00007 -0.00004 -0.00010 0.00012 -0.00013 0.00009 -0.00005 -0.00026 0.00013 -0.00008 0.00001 -0.00002 -0.00014 -0.00018 0.00002 0.00007 -0.00016 -0.00011 0.00006 0.00005 -0.00006 -0.00007 -0.00002 0.00006 0.00010 0.00017 -0.00009 -0.00008 -0.00011 -0.00010 -0.00009 0.00003 -0.00006 0.00006 0.00008 -0.00004 0.00002 -0.00009 0.00004 0.00001 0.00002 0.00004 -0.00006 -0.00004 -0.00010 -0.00031 0.00000 -0.00002 -0.00007 0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00007 0.00001 0.00008 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00005 0.00020 -0.00011 0.00030 -0.00017 0.00011 0.00000 0.00000 -0.00028 0.00046 -0.00042 -0.00004 -0.00008 -0.00001 0.00012 -0.00006 0.00010 -0.00003 0.00027 -0.00015 -0.00011 0.00004 -0.00005 0.00001 0.00006 -0.00003 -0.00003 0.00004 0.00004 -0.00008 -0.00001 0.00006 -0.00005 -0.00001 0.00004 -0.00003 -0.00006 0.00006 0.00000 0.00001 0.00025 -0.00026 0.00012 -0.00015 0.00003 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00007 -0.00006 -0.00001 -0.00002 -0.00002 0.00004 -0.00007 0.00004 0.00003 -0.00001 0.00003 -0.00002 -0.00009 0.00011 -0.00025 -0.00018 -0.00056 0.00124 0.00130 0.00093 0.00109 0.00091 -0.00048 -0.00066 0.00131 0.00066 0.00133 0.00069 0.00166 0.00101 -0.00015 -0.00133 0.00011 -0.00107 -0.00004 -0.00121 -0.00066 -0.00079 -0.00003 -0.00016 0.00068 0.00113 0.00004 0.00049 0.00141 0.00121 0.00262 0.00242 -0.00009 -0.00016 0.00008 0.00001 0.00020 0.00006 0.00002 -0.00011 -0.00007 0.00040 0.00013 0.00060 0.00005 0.00016 -0.00014 -0.00003 -0.00003 0.00006 0.00009 0.00018 0.00003 -0.00002 -0.00042 -0.00047 -0.00012 -0.00002 -0.00005 0.00005 -0.00008 -0.00001 0.00005 0.00013 0.00010 0.00010 0.00001 0.00001 -0.00009 -0.00010 -0.00005 -0.00005 0.00000 0.00010 -0.00047 -0.00038 0.00002 0.00000 -0.00009 -0.00011 0.00005 0.00010 -0.00005 -0.00001 -0.00022 0.00000 -0.00012 0.00010 0.00005 0.00000 -0.00003 -0.00008 -0.00012 -0.00011 -0.00021 -0.00020 0.00011 0.00010 0.00013 0.00012 2.39656 2.65942 1.87968 2.37436 2.74880 2.63134 1.93777 2.92613 2.94207 2.09887 2.67734 2.67322 2.82120 2.69012 2.69903 2.68556 2.68918 2.66658 2.07158 2.66999 2.07576 2.66938 2.07192 2.66703 2.06653 2.67412 2.07051 2.67107 2.07058 2.66485 2.06714 2.65943 2.06883 2.68514 2.80893 2.07037 2.66280 2.07078 2.06381 2.67294 2.06947 2.67646 2.06957 2.07048 1.88822 2.18903 1.99882 2.09501 1.99123 1.86477 1.92713 1.88716 1.88739 1.90441 2.08510 2.11661 2.08146 2.06600 2.11284 2.10396 2.08039 2.14021 2.06254 2.14978 2.05483 2.07836 2.09991 2.08479 2.09841 2.10381 2.09347 2.08585 2.10681 2.10764 2.06873 2.10286 2.09773 2.08233 2.09806 2.09181 2.09331 2.09425 2.09326 2.09565 2.10006 2.10498 2.07801 2.10386 2.06281 2.11652 2.10955 2.04911 2.12452 2.08887 2.09727 2.09703 2.11752 2.07670 2.08893 2.06704 2.09191 2.12423 2.09712 2.09190 2.09416 2.09410 2.09417 2.09491 2.09283 2.09453 2.09582 2.11067 1.96918 2.20334 0.00029 -3.14146 1.27040 -2.92827 -0.85936 -1.89893 0.18559 2.25449 3.08423 -0.04761 -0.02821 3.12313 0.92295 -2.21168 -1.14889 1.99967 3.07441 -0.06022 -0.31323 2.85798 1.83733 -1.27465 -2.39688 0.77432 -3.14052 -0.01196 -0.00575 3.12280 3.13895 0.00922 0.00431 -3.12542 2.94172 -0.17738 -0.23029 2.93380 -3.12574 0.01199 0.00655 -3.13892 3.12190 -0.04475 -0.01004 3.10650 -3.11963 0.00450 -0.00082 3.12331 3.12689 -0.01382 0.00684 -3.13386 0.00149 3.14099 -3.12696 0.01254 0.00141 -3.13257 3.13119 -0.00279 0.00087 3.14070 -3.13693 0.00289 0.00623 3.13970 -3.11053 0.02294 0.00426 3.13862 -3.13524 -0.00087 -0.00570 -3.14006 3.12827 -0.00610 -0.00564 3.13396 -3.13004 0.00957 -0.00637 3.13675 3.13431 -0.00575 -0.00487 3.14096 3.13856 0.00121 -3.13772 0.00370 0.00209 -3.13967 0.00133 3.13860 -3.13209 0.00518 0.00615 -3.13887 -3.13345 0.00471 -0.00015 -3.13831 3.13991 0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.008528 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.290173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 7 25 42 25 5 8 27 6 7 26 10 11 9 12 13 16 17 14 28 15 29 18 30 20 31 19 32 19 33 22 34 23 35 21 25 36 21 37 38 24 39 24 40 41 1.2682 1.4073 0.9947 1.2564 1.4546 1.3925 1.0255 1.5486 1.5569 1.1107 1.4168 1.4146 1.4929 1.4236 1.4283 1.4211 1.423 1.4111 1.0962 1.4129 1.0984 1.4126 1.0964 1.4113 1.0936 1.4151 1.0957 1.4135 1.0957 1.4102 1.0939 1.4073 1.0948 1.4209 1.4864 1.0956 1.4091 1.0958 1.0921 1.4145 1.0951 1.4163 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 5 5 8 4 4 4 6 6 7 5 5 10 1 1 5 4 4 12 7 7 16 6 6 14 6 6 15 8 8 18 8 8 20 10 10 19 11 11 19 9 9 22 9 9 23 12 12 21 14 14 15 13 13 21 18 18 20 16 16 24 17 17 24 22 22 23 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 42 8 27 27 6 7 26 7 26 26 10 11 11 5 9 9 12 13 13 16 17 17 14 28 28 15 29 29 18 30 30 20 31 31 19 32 32 19 33 33 22 34 34 23 35 35 21 25 25 15 36 36 21 37 37 20 38 38 24 39 39 24 40 40 23 41 41 3 18 18 108.1884 125.4254 114.5121 120.0415 114.0717 106.8536 110.4103 108.126 108.1393 109.1306 119.4406 121.2971 119.2608 118.3779 121.0575 120.5406 119.2013 122.6194 118.1769 123.1581 117.7416 119.0878 120.314 119.4527 120.2292 120.5361 119.9485 119.5122 120.7089 120.7565 118.5342 120.4855 120.1874 119.3118 120.2104 119.8498 119.9398 119.9951 119.9318 120.0717 120.3239 120.5922 119.0761 120.5356 118.1985 121.2658 120.8687 117.4077 121.7236 119.6823 120.1659 120.1505 121.3232 118.9867 119.6885 118.4344 119.8557 121.7094 120.1522 119.8601 119.9875 119.9843 119.9883 120.0273 119.9142 120.0059 120.0796 120.9327 112.8242 126.2431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 8 8 8 27 27 27 5 5 27 27 4 4 7 7 26 26 4 4 6 6 26 26 5 5 11 11 5 5 10 10 1 1 5 5 4 4 13 13 4 4 12 12 7 7 17 17 7 7 16 16 6 6 28 28 6 6 29 29 8 8 30 30 8 8 31 31 10 10 32 32 11 11 33 33 9 9 34 34 9 9 35 35 12 12 25 25 12 12 21 21 13 13 37 37 16 16 39 39 17 17 40 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 25 25 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 21 21 21 21 24 24 24 24 24 24 24 3 18 6 7 26 6 7 26 12 13 12 13 10 11 10 11 10 11 1 9 1 9 1 9 14 28 14 28 15 29 15 29 16 17 16 17 18 30 18 30 20 31 20 31 22 34 22 34 23 35 23 35 19 32 19 32 19 33 19 33 21 25 21 25 21 37 21 37 15 36 15 36 14 36 14 36 24 39 24 39 24 40 24 40 20 38 20 38 2 3 2 3 18 38 18 38 23 41 23 41 22 41 22 0.0222 -179.9986 72.8028 -167.767 -49.2061 -108.8717 10.5585 129.1194 176.6512 -2.7802 -1.5888 178.9798 52.8061 -126.7578 -65.9028 114.5332 176.0556 -3.5084 -17.9378 163.8262 105.2651 -72.9709 -137.3294 44.4347 -179.9005 -0.6404 -0.3276 178.9325 179.8095 0.4635 0.2447 -179.1012 168.4673 -10.2324 -13.3445 167.9558 -179.0861 0.6959 0.3706 -179.8475 178.8603 -2.5674 -0.5766 177.9957 -178.7374 0.2349 -0.0543 178.918 179.1544 -0.8011 0.4 -179.5555 0.0873 179.9621 -179.167 0.7078 0.0791 -179.482 179.4279 -0.1332 0.0566 179.9496 -179.7301 0.1629 0.3616 179.8921 -178.2232 1.3073 0.2385 179.8242 -179.6362 -0.0505 -0.3211 -179.9068 179.2394 -0.3463 -0.3233 179.5574 -179.3111 0.5696 -0.3665 179.7229 179.5876 -0.323 -0.2822 179.9581 179.8295 0.0697 -179.7654 0.2125 0.1266 -179.8955 0.0735 179.8286 -179.4538 0.3013 0.3592 -179.8379 -179.5214 0.2815 -0.0148 -179.8176 179.8958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:19,24,14,15,22,23,20,10,11,16,17,21,13,12,6,9,18,8,5,7,25,4,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,25.1/rA:42O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s7;s6;s6;s8;s8;s10;s11;s9;s9;s12;s14s15;s13;s18s20;s16;s17;s22s23;s2s3s18;s5;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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3.850430 4.948029 6.482735 3.912830 4.649315 2.167700 3.439627 6.221978 7.498240 7.389390 5.398477 2.385504 3.757597 4.336555 2.648547 4.369008 0.000000 5.330491 9.377792 8.655337 5.094446 4.736035 3.443983 5.122712 5.648840 5.768333 2.175030 3.916208 6.473911 5.875018 1.095665 3.438980 6.284127 6.351851 7.366521 2.179561 6.851087 7.551657 7.248047 7.301003 7.709690 8.405780 5.587585 5.308532 2.508363 5.014533 6.676574 5.567048 0.000000 6.658872 10.067597 10.065635 5.760504 4.759757 3.445779 5.644048 6.013156 5.670610 3.920700 2.177549 7.321564 5.330755 3.440132 1.095697 5.122624 6.732368 7.944738 2.179571 6.172013 7.452101 5.779000 7.239432 6.815736 9.366559 4.726283 6.557163 5.016760 2.500700 8.019844 4.371988 4.346514 0.000000 4.058640 9.640702 9.066174 4.092300 2.736272 3.107126 2.811339 4.925706 2.190562 4.354456 2.951866 6.261567 4.853598 5.218126 4.122965 1.093887 3.449880 7.282613 5.126596 6.119842 7.237170 2.164345 3.922836 3.432588 8.639379 2.131840 4.654749 4.903929 2.423054 6.676446 4.074967 6.222195 4.532186 0.000000 2.463990 10.813848 9.337325 4.926996 4.196468 4.742590 2.659306 6.313787 2.166983 4.884953 5.643451 7.148893 7.150183 5.869662 6.518227 3.434091 1.094765 8.539601 6.617970 8.538759 9.174747 3.919548 2.185947 3.446269 9.485512 4.709440 4.544866 4.586526 5.940409 6.882531 6.875370 6.305486 7.353013 4.343982 0.000000 6.797290 10.365694 10.112917 6.209355 5.482306 3.933840 6.143700 6.565552 6.412661 3.442883 3.441330 7.650095 6.246132 2.181926 2.180327 6.372057 7.192743 8.344759 1.095589 7.090144 8.106882 7.108250 7.846221 7.809095 9.589191 5.933594 6.757999 4.349981 4.344462 8.149554 5.586476 2.512435 2.512794 6.084489 7.506367 0.000000 7.199639 4.841118 5.844827 4.636100 5.063678 5.168416 6.588203 3.450478 7.529933 5.919175 5.061124 3.912467 2.165999 6.501589 5.730945 7.338277 8.906837 3.428525 6.421650 1.095802 2.171597 8.559989 9.935468 9.784358 4.705371 4.736503 5.522952 6.325757 4.830857 5.008547 2.477834 7.279652 6.013633 6.396581 9.246857 7.150998 0.000000 7.928770 2.422100 4.020308 5.352423 6.331076 6.704528 7.691478 3.960598 8.898694 7.157961 7.020998 3.449151 3.455156 7.864943 7.740610 9.020408 10.155679 2.181001 8.141336 2.189971 1.092117 10.344160 11.346103 11.434146 2.764437 6.244359 5.913490 7.207174 6.971086 4.335687 4.348251 8.424343 8.210824 8.216868 10.264975 8.876833 2.525961 0.000000 5.824831 12.088741 11.476473 6.498264 5.125824 5.291813 4.732992 7.404255 3.446923 6.330172 4.898723 8.716753 7.303722 6.928239 5.652028 2.173832 3.920134 9.748881 6.630202 8.514762 9.673035 1.095111 3.443015 2.179075 11.089286 4.606637 6.924063 6.900328 4.365994 9.065145 6.461026 7.850958 5.756673 2.487016 5.014612 7.379075 8.674193 10.620969 0.000000 4.877521 13.075706 11.724804 7.081778 6.057284 6.411293 4.668535 8.420459 3.449268 6.726956 6.881392 9.405133 9.021438 7.448307 7.591326 3.924281 2.172713 10.751325 7.853983 10.417322 11.225995 3.443052 1.095164 2.181211 11.792674 6.255811 6.880043 6.701916 6.977715 9.249559 8.533031 7.933870 8.174812 5.017985 2.522952 8.600274 10.972007 12.303723 4.348237 0.000000 6.140753 13.617224 12.634684 7.685436 6.400526 6.618282 5.425329 8.848506 3.933813 7.301489 6.584287 10.040102 9.076577 7.886978 7.230476 3.439989 3.437819 11.248667 7.855118 10.400886 11.427091 2.179717 2.182174 1.095649 12.467886 6.211823 7.805991 7.627127 6.363071 10.143256 8.362982 8.593596 7.501547 4.333910 4.354887 8.541213 10.728367 12.447447 2.509734 2.513484 0.000000 8.977211 0.994676 2.367353 6.856246 8.203652 8.816948 9.204134 5.698857 10.596582 8.949325 9.539979 4.427473 5.991516 9.781070 10.325128 11.083326 11.610774 3.259351 10.442023 5.178415 3.770894 12.460402 12.930749 13.324194 1.960549 8.383715 6.926635 8.592853 9.664413 4.558653 7.065873 10.084019 10.999963 10.498522 11.425343 11.197793 5.833492 3.387734 12.941322 13.736786 14.388374 0.000000 0.3768846 0.1075652 0.0955065 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 276 276 276 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 14128 LenP2D= 44160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.65D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1089.00769985044 -1089.01330787682 -0.005608026383 -1089.29459531630 -0.281287439476 -1089.30322983112 -0.008634514819 -1089.42603080939 -0.122800978270 -1089.42974559059 -0.003714781204 -1089.43054578350 -0.000800192910 -1089.43072951277 -0.000183729270 -1089.43074378009 -0.000014267318 -1089.43068448138 0.000059298711 -1089.43068483643 -0.000000355054 -1089.43068501830 -0.000000181869 -1089.43068541222 -0.000000393919 -1089.43068543888 -0.000000026661 -1089.43068544212 -0.000000003240 -1089.43068544233 -0.000000000201 -1089.43068544231 0.000000000020 -1089.43068544229 0.000000000012 -1089.43068544 18 1.085198813663e+03 -6.552000739724e+03 2.370772489336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47398096e-01 -4.33820196e-01 7.80665293e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046349027 -0.014297902 -0.063569798 0.025042075 -0.011706667 -0.015002997 -0.022347941 0.040132737 0.055654410 0.004978960 -0.013532064 0.001678781 0.005849143 0.005326457 -0.014371850 0.004539213 0.001795789 -0.009285376 0.042598086 0.005432249 0.047764555 -0.014231896 0.012937988 0.004874320 0.002008044 -0.005974625 -0.004682198 0.000944995 0.005270921 0.004185161 -0.000681759 -0.003162032 -0.004833556 -0.004166633 0.000230455 0.000032141 -0.008285588 -0.001813827 -0.002326731 -0.000953809 0.003815448 0.009789548 -0.001603172 -0.010276429 -0.004003674 0.008553722 0.004525431 -0.005874113 -0.007271147 -0.006167494 0.001362933 0.004772140 0.006816011 0.011410237 -0.002556610 -0.007848565 0.007132102 0.005787383 -0.005502114 -0.005923246 0.011854549 -0.006142429 -0.008019433 0.004264776 0.009563560 -0.000720290 -0.007528835 -0.001862914 0.006652264 -0.002857732 0.008339655 0.007815722 0.010314422 -0.028440361 -0.039526396 -0.008577714 0.009209923 0.015721860 0.001654747 0.003096371 -0.002247909 0.000962470 0.003658466 0.002448043 0.000995089 0.000017276 -0.004404583 -0.000317728 0.001915093 0.002173436 0.001263316 -0.001116838 -0.002578184 -0.000511588 0.000986406 0.004117963 -0.000218620 -0.004092685 -0.001085003 0.001422448 -0.000144943 -0.001279836 -0.001197333 -0.002830893 -0.000195048 -0.000919214 -0.003272253 0.003036568 0.000335229 -0.001796050 -0.002362356 0.000444353 0.000520150 0.000705836 0.001718513 0.003679617 -0.000314025 -0.003078542 -0.000819090 0.002871572 -0.000988214 0.002943389 0.002714445 -0.005660572 0.000586783 0.000464706 0.063569798 0.013371836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.46593602447 -1089.46598006595 -0.000044041476 -1089.46598000686 0.000000059085 -1089.46598022503 -0.000000218167 -1089.46598027934 -0.000000054311 -1089.46598028896 -0.000000009622 -1089.46598028936 -0.000000000395 -1089.46598028945 -0.000000000095 -1089.46598028942 0.000000000029 -1089.46598029 9 1.084042236559e+03 -6.459823028273e+03 2.325555621771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799876 -18.777647 -18.754040 -14.011819 -10.026970 -10.010573 -9.966844 -9.950839 -9.939868 -9.935189 -9.933618 -9.930357 -9.929910 -9.928464 -9.927745 -9.919249 -9.919246 -9.917805 -9.916324 -9.915741 -9.913924 -9.905299 -9.903419 -9.902526 -9.897274 -1.004449 -0.975058 -0.922843 -0.863328 -0.801893 -0.789687 -0.771649 -0.726662 -0.705624 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1.356273 1.366337 1.387916 1.478487 1.489022 1.514045 1.580897 1.617237 1.699469 1.732915 22.258885 22.290714 22.361842 22.485701 22.491306 22.531591 22.539240 22.549959 22.568168 22.583804 22.600842 22.638512 22.646641 22.660853 22.663562 22.674481 22.679313 22.719836 22.756727 22.771176 22.787109 31.571563 41.471112 41.537022 41.554355 29.116247 29.116767 29.117242 22.045064 15.956839 15.954765 15.956811 15.956764 15.953275 15.954126 15.955938 15.955372 15.955075 15.955318 15.954480 15.954202 15.954571 15.955724 15.956034 15.955805 15.954365 15.955522 15.954607 15.953407 15.954759 2.504047 2.578600 2.849038 1.858585 1.512029 1.502636 1.553825 1.611636 1.641294 1.624652 1.641216 1.609038 1.671717 1.674079 1.670118 1.627341 1.466681 1.449421 1.514335 1.503246 1.625213 1.498374 1.295580 1.057270 1.350381 1.418084 1.293393 1.469828 1.427109 1.449358 1.577984 1.533941 1.901524 1.581051 1.221312 1.495993 1.499298 1.270297 1.633589 1.288273 1.455027 1.531188 1.115944 1.823279 1.503388 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2.169908 2.180314 2.320063 1.814895 2.159244 2.112386 2.118955 2.316956 2.831775 2.164054 3.106843 3.002277 2.269075 2.390047 1.994100 2.236741 2.549705 2.117507 2.617243 2.258539 2.302107 2.402737 2.326252 2.794149 2.699720 2.538544 2.424184 2.545069 2.408317 2.592460 2.498199 2.527592 2.905999 2.746063 2.577913 2.870098 2.733667 2.782449 2.838559 2.867594 2.853026 2.896625 2.837752 2.873788 2.877992 2.901606 2.966070 2.914121 3.009809 2.982457 2.967681 2.872454 2.957210 2.865858 2.819726 2.736481 2.766318 2.665107 2.887324 2.823681 2.745518 2.712330 2.677202 2.783786 2.752842 2.724095 2.790771 2.781496 2.824560 2.901513 2.842919 2.920550 2.928334 3.035769 4.596416 4.227790 5.157369 5.187433 57.411998 57.411083 57.406500 57.410814 57.407530 57.405966 57.408785 57.405613 57.406545 57.401952 57.403987 57.400895 57.391021 57.390869 57.391382 57.396192 57.398444 57.398170 57.381276 57.384105 57.382101 80.070322 105.853596 105.842733 105.841286 1.084042236559D+03 PT30910S Tue Dec 5 12:00:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.122618 -0.445352 -0.230087 -0.421317 -0.411094 0.545085 0.041321 0.512470 0.302609 -0.360452 -0.430556 -0.595034 -0.349664 -0.261689 -0.228641 -0.384402 -0.373434 0.286316 -0.244725 -0.216288 -0.366517 -0.236431 -0.240030 -0.233944 0.108830 0.243028 0.299312 0.238552 0.239695 0.264296 0.220745 0.235365 0.233057 0.271179 0.264734 0.236743 0.232155 0.278950 0.239568 0.239066 0.237271 0.381928 0.00000 -10.01057 -9.96684 -9.95084 -9.93987 -9.93519 -9.93362 -9.93036 -9.92991 -9.92846 -9.92775 -9.91925 -9.91925 -9.91780 -9.91632 -9.91574 -9.91392 -9.90530 -9.90342 -9.90253 -9.89727 -1.00445 -0.97506 -0.92284 -0.86333 -0.80189 -0.78969 -0.77165 -0.72666 -0.70562 -0.69875 -0.69144 -0.68568 -0.67272 -0.63700 -0.59924 -0.58930 -0.56861 -0.56142 -0.55390 -0.54073 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13253 0.85915 0.97373 0.87592 1.25107 1.05927 1.05703 0.41799 0.37176 0.22716 1.13237 0.85938 0.95299 0.89327 0.98931 1.25426 1.20029 0.22020 0.50317 0.43480 1.13253 0.85917 0.97473 0.85897 1.30086 1.03158 1.04247 0.46180 0.35707 0.24084 1.15902 0.83122 0.80469 0.76746 0.93215 1.18334 1.02304 0.10266 0.44320 0.22351 1.17428 0.81396 0.72075 0.68908 0.80871 0.88976 0.92471 0.06871 0.08352 0.21754 1.17442 0.81395 0.75499 0.38739 0.79733 0.85977 0.92002 0.14805 -0.10709 -0.31651 1.17464 0.81363 0.78774 0.41971 0.89018 0.72116 0.83916 0.07790 0.15707 0.06312 1.17439 0.81410 0.76862 0.28653 0.86715 0.80694 0.90171 -0.08458 0.11411 -0.13168 1.17435 0.81385 0.75333 0.46583 0.88183 0.81116 0.91763 -0.07371 0.16956 -0.24213 1.17438 0.81401 0.75221 0.56814 0.78243 0.90153 0.93169 0.20779 0.06004 0.18218 1.17438 0.81405 0.75129 0.55106 0.79336 0.90628 0.91839 0.22575 0.12190 0.17348 1.17430 0.81400 0.74243 0.60613 0.90215 0.81338 0.91688 0.14991 0.24002 0.22512 1.17433 0.81409 0.75040 0.53165 0.93757 0.81178 0.88043 0.09645 0.22480 0.13090 1.17442 0.81413 0.75599 0.53135 0.77526 0.90177 0.92673 0.20089 0.06492 0.08181 1.17441 0.81414 0.75520 0.52985 0.77922 0.89617 0.93005 0.22263 0.03336 0.09891 1.17439 0.81395 0.75575 0.56240 0.90856 0.77555 0.92256 0.11668 0.19662 0.10345 1.17440 0.81399 0.75619 0.56004 0.89297 0.75390 0.95575 0.05200 0.18446 0.20122 1.17434 0.81398 0.75626 0.42554 0.89214 0.82406 0.89810 -0.12401 0.15634 -0.11705 1.17443 0.81416 0.75603 0.54034 0.77977 0.91605 0.90488 0.22294 0.15263 -0.01947 1.17441 0.81409 0.75388 0.53347 0.91318 0.78466 0.90818 -0.06036 0.23210 0.15680 1.17435 0.81408 0.74912 0.56452 0.94529 0.79384 0.88023 0.14619 0.21477 0.08995 1.17440 0.81410 0.75423 0.53240 0.88950 0.77994 0.93921 0.02422 0.19560 0.14873 1.17441 0.81413 0.75480 0.54000 0.90567 0.78148 0.92017 0.09397 0.22291 0.02648 1.17445 0.81412 0.76001 0.53801 0.91220 0.76423 0.91398 0.14958 0.20968 -0.01327 1.17466 0.81384 0.80747 0.24519 0.85229 0.73983 0.84321 0.12527 0.16726 0.12653 0.51243 0.23409 0.48257 0.17707 0.51342 0.23173 0.51690 0.26031 0.50962 0.22334 0.51872 0.23563 0.51540 0.25596 0.51600 0.25557 0.51825 0.25712 0.51016 0.21146 0.51545 0.25272 0.51630 0.26126 0.51222 0.21655 0.51524 0.25002 0.51491 0.24782 0.51491 0.24801 0.47354 0.14655 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.225616 -0.440033 -0.260012 -0.470304 -0.391000 0.567692 0.055693 0.482711 0.328311 -0.374400 -0.429923 -0.584309 -0.352410 -0.227262 -0.233932 -0.329913 -0.344926 0.300298 -0.241761 -0.210414 -0.372335 -0.252335 -0.234027 -0.222994 0.104453 0.253483 0.340359 0.254852 0.222793 0.267047 0.245657 0.228639 0.228426 0.224637 0.278375 0.231830 0.222437 0.271223 0.234737 0.237272 0.237073 0.379910 0.00000 -2.12674361e+00 -2.77911698e-01 -1.39637471e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4056 -0.7064 -3.5492 6.5052 -132.0749 -140.6768 -140.6790 -8.6892 -2.0061 -3.0712 5.7353 -2.8665 -2.8688 -8.6892 -2.0061 -3.0712 -79.3283 -49.3510 -63.5178 -76.1153 34.7691 -35.6398 -72.7036 -23.5736 -7.2633 -7.3957 -8963.0398 -2706.7844 -1304.6111 158.1326 -175.1738 800.9289 -188.3793 -336.2342 -199.6204 -2125.2096 -2075.9805 -640.2808 -103.1929 -101.9649 150.0163 0 -1089.4659803 4.863E-9 3.217E-5 4.2640731,-2.1312064,-2.1328667,-6.4602349,-1.4914499,-2.283347 C01 [X(C21H17N1O3)] -2.1267436 -0.2779117 -1.3963747 @ 0.000037837 0.000044534 0.000009023 0.000003288 -0.000010822 -0.000005783 -0.000002829 0.000000901 0.000031528 -0.000050517 0.000064508 0.000071580 0.000053159 -0.000146520 -0.000085732 0.000086490 0.000082217 0.000104614 -0.000084663 -0.000106603 0.000048549 -0.000017293 0.000036647 -0.000015513 0.000046578 0.000039568 -0.000063131 -0.000061176 -0.000017149 -0.000071045 -0.000024290 0.000013078 0.000028965 -0.000014782 -0.000018199 0.000000155 -0.000019131 0.000013866 -0.000012780 0.000014872 0.000015657 0.000034269 -0.000010638 0.000004296 -0.000010172 0.000021145 0.000007634 0.000028721 -0.000017363 0.000004221 -0.000019946 -0.000005474 -0.000008141 -0.000000485 -0.000000703 -0.000002005 -0.000023003 0.000007745 -0.000013392 0.000015278 -0.000002088 0.000000206 -0.000006774 -0.000017584 0.000005961 0.000006710 0.000009526 -0.000002608 0.000014233 -0.000010872 -0.000000724 -0.000013859 0.000003022 0.000016768 -0.000023536 -0.000028793 0.000017835 0.000005332 0.000017457 -0.000030233 -0.000030379 0.000034993 0.000000022 0.000018054 0.000028739 0.000008902 -0.000028767 0.000004789 0.000003104 0.000000960 0.000005137 -0.000010005 0.000002513 -0.000007705 -0.000000734 0.000000308 -0.000002761 -0.000003926 -0.000003984 -0.000014137 -0.000006119 -0.000010447 0.000009261 0.000003894 0.000006213 -0.000001482 -0.000002054 0.000000325 0.000000780 -0.000000355 -0.000005116 0.000001015 -0.000003427 -0.000001704 0.000001771 -0.000002851 -0.000005215 -0.000003045 -0.000004099 0.000006144 0.000000354 0.000006617 -0.000004987 0.000009368 -0.000000467 0.000008881 314.2295999999998 AuxInfo=1/0/N:19,24,14,15,22,23,20,10,11,16,17,21,13,12,6,9,18,8,5,7,25,4,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,25.1/rA:42O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s7;s6;s6;s8;s8;s10;s11;s9;s9;s12;s14s15;s13;s18s20;s16;s17;s22s23;s2s3s18;s5;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000220828 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:19,24,14,15,22,23,20,10,11,16,17,21,13,12,6,9,18,8,5,7,25,4,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,25.1/rA:42O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s7;s6;s6;s8;s8;s10;s11;s9;s9;s12;s14s15;s13;s18s20;s16;s17;s22s23;s2s3s18;s5;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29568.inp" -scrdir="/scratch/" chk=000220828-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000051 0.089182 0.026677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.397397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1960.7591915787 284 668 284 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:19,24,14,15,22,23,20,10,11,16,17,21,13,12,6,9,18,8,5,7,25,4,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,25.1/rA:42O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s7;s6;s6;s8;s8;s10;s11;s9;s9;s12;s14s15;s13;s18s20;s16;s17;s22s23;s2s3s18;s5;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.367168 0.000000 6.914978 2.318820 0.000000 2.625041 6.107401 5.155463 0.000000 2.430839 7.402015 6.597161 1.454635 0.000000 3.354522 7.979179 7.359434 2.520269 1.548604 0.000000 1.268184 8.489740 7.341179 2.419303 1.556880 2.514400 0.000000 3.997561 4.875845 4.312753 1.392466 2.530433 3.272587 3.764758 0.000000 2.406345 9.855408 8.779972 3.810791 2.648540 3.245873 1.492898 5.074378 0.000000 3.512988 8.184123 7.390909 3.059598 2.561732 1.416827 3.109718 3.818174 3.954636 0.000000 4.611229 8.635971 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3.933813 7.301489 6.584288 10.040102 9.076577 7.886977 7.230475 3.439989 3.437819 11.248667 7.855119 10.400887 11.427091 2.179717 2.182174 1.095649 12.467885 6.211823 7.805991 7.627127 6.363072 10.143256 8.362983 8.593596 7.501547 4.333910 4.354887 8.541213 10.728366 12.447447 2.509734 2.513485 0.000000 8.977211 0.994676 2.367354 6.856246 8.203653 8.816948 9.204135 5.698857 10.596582 8.949325 9.539979 4.427473 5.991516 9.781070 10.325128 11.083326 11.610774 3.259352 10.442023 5.178415 3.770894 12.460402 12.930748 13.324194 1.960550 8.383716 6.926636 8.592853 9.664413 4.558653 7.065874 10.084019 10.999963 10.498522 11.425343 11.197793 5.833492 3.387734 12.941322 13.736786 14.388375 0.000000 C21H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:19,24,14,15,22,23,20,10,11,16,17,21,13,12,6,9,18,8,5,7,25,4,1,2,3/E:(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.1,25.1/rA:42O1OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s4;s7;s6;s6;s8;s8;s10;s11;s9;s9;s12;s14s15;s13;s18s20;s16;s17;s22s23;s2s3s18;s5;s4;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3768846 0.1075652 0.0955065 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 14128 LenP2D= 44160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.65D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1089.05667752106 -1089.18582292774 -0.129145406679 -1089.27056694182 -0.084744014077 -1088.57530714409 0.695259797731 -1089.40914775670 -0.833840612613 -1089.46126238368 -0.052114626980 -1089.46559542289 -0.004333039208 -1089.46575649620 -0.000161073316 -1089.46579360436 -0.000037108153 -1089.46580474394 -0.000011139582 -1089.46595628030 -0.000151536365 -1089.46596622433 -0.000009944024 -1089.46596224100 0.000003983327 -1089.46596665488 -0.000004413881 -1089.46596682182 -0.000000166942 -1089.46596682321 -0.000000001382 -1089.46596682340 -0.000000000198 -1089.46596682353 -0.000000000123 -1089.46596682350 0.000000000025 -1089.46596682 19 1.084042261158e+03 -6.459823009408e+03 2.325555589848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 6.54D+02 1.05D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.62D+02 2.06D+00. 126 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 6.22D-01 1.04D-01. 126 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 3.56D-04 2.08D-03. 103 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.06D-07 2.92D-05. 16 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.11D-11 2.52D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.67D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 626 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.132 1.965 212.295 -13.632 -35.837 202.277 539.890 14.371 412.492 -43.448 -146.674 472.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6955.300S Tue Dec 5 12:29:27 2017 -18.79988 -18.77765 -18.75404 -14.01182 -10.02697 -10.01058 -9.96685 -9.95083 -9.93987 -9.93519 -9.93362 -9.93036 -9.92992 -9.92847 -9.92775 -9.91926 -9.91924 -9.91782 -9.91632 -9.91574 -9.91393 -9.90529 -9.90341 -9.90251 -9.89726 -1.00445 -0.97506 -0.92284 -0.86333 -0.80189 -0.78969 -0.77164 -0.72666 -0.70563 -0.69875 -0.69143 -0.68568 -0.67272 -0.63700 -0.59924 -0.58930 -0.56861 -0.56142 -0.55390 -0.54073 -0.53104 -0.50860 -0.49861 -0.47647 -0.47322 -0.45219 -0.43788 -0.43624 -0.42774 -0.42368 -0.41363 -0.40455 -0.40075 -0.39846 -0.39647 -0.39460 -0.38772 -0.38395 -0.38279 -0.37753 -0.36919 -0.35846 -0.34007 -0.33569 -0.33460 -0.33261 -0.33127 -0.32120 -0.31901 -0.31468 -0.30985 -0.30256 -0.26787 -0.26453 -0.25308 -0.24963 -0.24262 -0.23644 -0.22719 -0.22389 -0.22157 -0.17244 -0.11489 -0.07792 -0.06106 -0.04971 -0.04735 -0.02681 -0.02046 0.01875 0.04816 0.05930 0.07001 0.07912 0.08964 0.09215 0.09453 0.10271 0.11195 0.11686 0.11988 0.12302 0.12628 0.13219 0.13645 0.14686 0.15010 0.15126 0.15440 0.16064 0.17374 0.17928 0.18130 0.18447 0.19733 0.20019 0.20215 0.20759 0.21916 0.22418 0.22718 0.23795 0.24343 0.24833 0.25548 0.26011 0.26486 0.26959 0.27068 0.27383 0.27947 0.28169 0.28950 0.29211 0.29650 0.30498 0.31441 0.31669 0.32130 0.32575 0.33323 0.33462 0.33989 0.34492 0.34889 0.35349 0.35724 0.35964 0.36674 0.36997 0.37165 0.37709 0.37837 0.38285 0.38433 0.38906 0.39505 0.39928 0.40252 0.40792 0.41000 0.41649 0.41841 0.42642 0.43308 0.43648 0.44089 0.44419 0.46026 0.46386 0.46760 0.47497 0.47740 0.48367 0.49757 0.51180 0.52505 0.52801 0.53663 0.54543 0.56428 0.56901 0.58349 0.59246 0.59757 0.60096 0.60934 0.61722 0.62605 0.62990 0.63622 0.64088 0.65343 0.65848 0.66660 0.67099 0.67639 0.68379 0.69479 0.70358 0.71112 0.72352 0.75020 0.76921 0.79172 0.80157 0.81205 0.81949 0.83917 0.84403 0.85527 0.87468 0.88427 0.89308 0.89951 0.90910 0.91131 0.92759 0.94664 0.95367 0.96381 0.97673 0.98440 0.99486 1.02418 1.03257 1.03426 1.04998 1.05513 1.06555 1.08517 1.09980 1.11644 1.12070 1.13497 1.15494 1.16864 1.18987 1.22341 1.23649 1.24813 1.27824 1.30169 1.33505 1.35626 1.36631 1.38790 1.47847 1.48902 1.51403 1.58089 1.61725 1.69946 1.73291 22.25889 22.29072 22.36184 22.48570 22.49131 22.53159 22.53924 22.54996 22.56818 22.58380 22.60085 22.63851 22.64664 22.66086 22.66357 22.67448 22.67931 22.71985 22.75673 22.77117 22.78712 31.57156 41.47111 41.53702 41.55436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.225607 -0.440033 -0.259998 -0.470126 -0.390936 0.567561 0.055663 0.482487 0.328195 -0.374248 -0.430260 -0.584347 -0.352230 -0.227230 -0.233881 -0.329677 -0.345025 0.300372 -0.241734 -0.210364 -0.372439 -0.252371 -0.233980 -0.222999 0.104412 0.253506 0.340346 0.254928 0.222866 0.267020 0.245624 0.228636 0.228427 0.224558 0.278389 0.231815 0.222422 0.271254 0.234754 0.237258 0.237074 0.379917 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.225607 -0.060116 -0.259998 -0.129779 -0.137430 0.567561 0.055663 0.482487 0.328195 -0.119320 -0.207394 -0.317327 -0.106605 0.001406 -0.005453 -0.105120 -0.066636 0.300372 -0.009919 0.012058 -0.101185 -0.017618 0.003278 0.014075 0.104412 0.00000 2.12580674e+00 1.00028771e+00 -1.01578980e+00 3.31132042e+02 1.96520046e+00 2.12295454e+02 -1.36315693e+01 -3.58370826e+01 2.02276666e+02 -5.3706 -2.7350 -0.0010 -0.0002 0.0005 4.8441 18.1891 18.7253 30.3933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0245 18.7157 30.3701 34.6812 52.6521 59.4737 67.6925 93.1770 125.3122 144.1106 158.6736 181.1747 190.8811 197.0205 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