Gaussian 09 GINC-KIMIK2030 CBGUSER 000106250 EM64L-G09RevD.01 4-Oct-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 396.2887999999997 0 1 AuxInfo=1/0/N:23,24,20,21,25,26,27,28,19,22,29,15,16,12,14,10,11,13,17,18,9,8,7,2,3,4,5,6,1/E:(5,6)(7,8)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,28.1/rA:43SO1O1OO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s10;s8s10;s9s11;s1s13;;s15;s2s10s15;s3s11s16;s12s14;s15;s16;s8;s20;s21s23;s22;s22;s25;s26;s7s27s28;s19;s8;s20;s21;s9;s9;s23;s24;s25;s26;s4;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21797.inp" -scrdir="/scratch/" chk=000106250.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 000106250 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 15 15 15 16 16 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 4 5 6 14 17 18 40 29 43 12 22 31 13 34 35 11 12 17 13 18 19 14 19 16 17 20 18 21 30 23 32 24 33 25 26 24 36 37 27 38 28 39 29 41 29 42 1.6858 1.436 1.4487 1.7054 1.2167 1.2246 0.9681 1.3777 0.987 1.4327 1.4373 1.0375 1.3617 1.0306 1.0294 1.4089 1.4047 1.5083 1.4392 1.4753 1.418 1.4355 1.385 1.4042 1.4871 1.3989 1.4948 1.3984 1.1045 1.4011 1.094 1.4014 1.0948 1.4177 1.4033 1.3962 1.0909 1.091 1.3864 1.0906 1.3987 1.0889 1.4089 1.0891 1.3977 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 29 12 12 22 13 13 34 11 11 12 10 10 13 8 8 10 9 9 11 1 1 13 16 16 17 15 15 18 2 2 10 3 3 11 12 12 14 15 15 23 16 16 24 8 8 25 20 20 24 21 21 23 22 22 27 22 22 28 25 25 29 26 26 29 7 7 27 1 1 1 1 1 1 4 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 26 26 26 27 27 27 28 28 28 29 29 29 5 6 14 6 14 14 40 43 22 31 31 34 35 35 12 17 17 13 18 18 10 19 19 11 14 14 13 19 19 17 20 20 18 21 21 10 15 15 11 16 16 14 30 30 23 32 32 24 33 33 25 26 26 24 36 36 23 37 37 27 38 38 28 39 39 29 41 41 29 42 42 27 28 28 104.3908 105.0509 100.0114 120.2165 113.1081 111.3149 116.6605 111.8984 119.1628 113.7149 113.3301 123.0908 120.8746 116.0067 120.846 119.7022 119.447 119.7334 120.5798 119.6737 124.4539 116.182 119.1698 121.0741 120.3943 118.531 122.9452 117.0513 119.9977 119.9805 120.1793 119.8254 120.6225 119.8873 119.4902 121.5162 121.1395 117.3438 122.5786 119.2569 118.1325 121.4831 117.9269 120.5839 119.744 119.5695 120.6856 119.864 119.4092 120.7264 116.2587 123.5334 120.1506 120.1261 119.723 120.1502 120.1951 119.6864 120.1182 120.158 119.9207 119.9191 120.1335 120.9549 118.909 118.713 121.8068 119.4799 118.7497 120.0813 121.1685 114.9163 122.9947 122.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 14 4 4 5 5 6 6 43 43 22 22 31 31 12 12 31 31 34 34 35 35 12 12 17 17 11 11 17 17 11 11 12 12 10 10 18 18 10 10 13 13 8 8 10 10 9 9 11 11 1 1 13 13 17 17 20 20 16 16 20 20 16 16 17 17 15 15 21 21 15 15 18 18 15 15 32 32 16 16 33 33 8 8 26 26 8 8 25 25 20 20 36 36 22 22 38 38 22 22 39 39 25 25 41 41 26 26 42 42 1 1 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 4 4 4 14 14 14 14 14 14 29 29 12 12 12 12 22 22 22 22 13 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 40 40 40 13 19 13 19 13 19 27 28 10 19 10 19 25 26 25 26 11 14 11 14 13 18 13 18 8 19 8 19 2 15 2 15 9 14 9 14 3 16 3 16 14 30 14 30 1 19 1 19 12 30 12 30 18 21 18 21 2 10 2 10 23 32 23 32 3 11 3 11 24 33 24 33 24 36 24 36 23 37 23 37 27 38 27 38 28 39 28 39 21 37 21 37 29 41 29 41 29 42 29 42 7 28 7 28 7 27 7 27 46.5472 -80.8275 163.7242 93.4186 -85.7059 -156.1112 24.7642 -17.187 163.6884 179.4722 -0.7775 -117.3612 67.7642 20.4107 -154.4639 -175.4744 1.77 46.602 -136.1536 -178.1264 1.5728 -0.126 179.5732 2.5604 -176.1163 -176.6354 4.6879 -173.8212 0.9109 5.3767 -179.8912 160.9524 -18.7715 -18.2548 162.0213 174.1022 -5.6025 -7.209 173.0863 -171.0001 11.0765 10.3224 -167.601 173.8937 -5.2133 -1.2668 179.6262 6.4711 -174.4292 -173.8221 5.2776 177.2623 -3.6543 -1.8894 177.194 -1.4849 178.4679 179.9137 -0.1335 -162.6609 17.0641 15.9454 -164.3296 -0.4423 179.2307 -179.0458 0.6272 169.157 -12.8487 -10.796 167.1983 0.5691 -179.2045 -179.4776 0.7488 0.5829 -179.698 -179.0864 0.6328 -0.43 179.7581 179.3406 -0.4713 176.7306 -2.7308 -0.6131 179.9255 -176.1623 4.4337 0.9797 -178.4243 -0.1478 179.6633 -179.8657 -0.0546 -0.067 -179.8549 179.3944 -0.3935 -0.6532 179.5859 178.763 -0.9979 -179.852 0.3953 -0.059 -179.8118 -179.7679 -0.0352 -0.0097 179.723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 21321 NPrTT= 110396 LenC2= 17336 LenP2D= 53270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.31D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00558 0.00811 0.01074 0.01335 0.01470 0.01576 0.01611 0.01660 0.01681 0.01715 0.01776 0.01798 0.01845 0.01851 0.01914 0.01971 0.01986 0.02006 0.02031 0.02056 0.02086 0.02088 0.02088 0.02089 0.02091 0.02101 0.02106 0.02109 0.02113 0.02115 0.02162 0.02237 0.02537 0.03844 0.04180 0.06661 0.06970 0.10648 0.13318 0.14992 0.15302 0.15858 0.15950 0.15980 0.15993 0.16000 0.16000 0.16000 0.16001 0.16010 0.16041 0.16061 0.16300 0.16944 0.19356 0.21099 0.21983 0.22000 0.22571 0.22707 0.23009 0.23556 0.23929 0.24327 0.24493 0.24569 0.24930 0.24962 0.24998 0.25001 0.25052 0.25526 0.27076 0.29089 0.30762 0.32644 0.32713 0.33146 0.34264 0.34348 0.34637 0.34698 0.34710 0.34732 0.34779 0.34907 0.35245 0.35529 0.36513 0.36638 0.38396 0.39951 0.40228 0.40897 0.41325 0.41538 0.41616 0.42383 0.42605 0.42880 0.43304 0.44090 0.44402 0.44849 0.45520 0.45578 0.45657 0.45982 0.46849 0.47477 0.47646 0.49455 0.50015 0.52220 0.53344 0.60055 0.67594 0.78080 0.89665 0.93551 0.97892 0.99501 RFO step: Lambda=-1.86361796D-07. 1 2 0.00091637 0.00000046 0.00000025 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 3.51725 3.05098 3.07655 3.54233 2.45859 2.44894 1.89360 2.65172 1.86951 2.61360 2.68549 1.98995 2.57733 1.93926 1.96141 2.72762 2.73245 2.78245 2.73720 2.78696 2.70475 2.72200 2.61233 2.69067 2.79229 2.68267 2.80254 2.68092 2.06777 2.65791 2.06724 2.65889 2.06725 2.68975 2.68495 2.68509 2.06962 2.06968 2.65460 2.06982 2.66309 2.06796 2.67479 2.06649 2.67550 2.07370 1.89880 1.88035 1.66841 2.09157 1.92928 1.94622 1.87752 1.94103 2.24184 1.94655 2.09227 2.10033 2.00928 2.16763 2.10462 2.09872 2.07967 2.11187 2.10471 2.06655 2.10785 2.11281 2.06215 2.13155 2.14070 2.01060 2.10693 1.99385 2.18186 2.10416 2.09053 2.08847 2.10957 2.08916 2.08445 2.12146 2.08273 2.07897 2.13434 2.07961 2.06922 2.09448 2.10151 2.08586 2.09692 2.06212 2.12415 2.09756 2.06103 2.12460 2.05859 2.14897 2.07360 2.09580 2.09459 2.09279 2.09639 2.09415 2.09265 2.10995 2.08152 2.09164 2.10262 2.10174 2.07788 2.08980 2.11662 2.07670 2.09431 2.08536 2.10338 2.03724 2.15026 2.09564 1.25402 -1.03845 -3.04062 1.53467 -1.57311 -2.78538 0.39003 -0.41256 2.76285 3.12688 -0.02478 -2.95384 0.21771 0.11006 -3.00157 -2.55629 0.65455 0.66867 -2.40367 -3.01239 0.09988 0.01707 3.12933 0.00639 -3.12424 -3.11446 0.03809 3.13707 -0.03363 -0.02504 3.08744 3.08194 -0.05182 -0.03920 3.11022 3.13880 0.02450 -0.01351 -3.12781 3.12872 -0.00607 -0.00220 -3.13698 3.14115 0.05533 0.02875 -3.05707 0.03447 3.13841 -3.13458 -0.03063 3.11012 -0.08674 0.00402 3.09034 -0.00224 3.13608 -3.13712 0.00121 -3.09998 0.03396 0.03490 -3.11435 -0.00348 3.13825 -3.13841 0.00332 3.13618 -0.01201 -0.00215 3.13285 0.00150 -3.13943 3.13987 -0.00106 0.00305 -3.13925 -3.13869 0.00220 -0.00195 3.14105 3.13896 -0.00123 -3.09423 0.06018 -0.01882 3.13559 3.10170 0.00718 0.02992 -3.06460 -0.00033 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0.00003 -0.00021 -0.00017 -0.00028 -0.00027 -0.00003 -0.00012 0.00006 0.00002 0.00002 -0.00010 -0.00008 -0.00015 0.00011 0.00000 -0.00003 -0.00011 0.00006 0.00005 -0.00005 0.00006 -0.00017 -0.00004 0.00007 -0.00004 -0.00003 0.00000 0.00005 0.00001 0.00006 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00007 0.00003 0.00018 0.00000 0.00010 -0.00020 -0.00003 -0.00005 0.00002 -0.00024 0.00024 -0.00015 0.00013 -0.00010 -0.00012 0.00008 0.00003 0.00009 -0.00004 -0.00005 -0.00012 0.00008 0.00003 0.00007 -0.00010 0.00003 0.00000 0.00015 -0.00014 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00008 -0.00003 -0.00005 -0.00007 0.00011 -0.00003 0.00009 0.00002 -0.00011 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00007 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00004 0.00001 -0.00005 -0.00003 -0.00004 0.00007 -0.00006 0.00006 0.00000 -0.00173 -0.00169 -0.00156 -0.00001 -0.00041 0.00002 -0.00039 -0.00007 -0.00048 0.00001 0.00006 -0.00010 0.00034 0.00004 0.00048 -0.00067 -0.00067 -0.00080 -0.00080 0.00044 0.00069 -0.00073 -0.00048 0.00030 0.00050 0.00045 0.00065 -0.00013 -0.00056 -0.00028 -0.00071 0.00008 0.00000 0.00023 0.00015 0.00035 0.00012 0.00014 -0.00008 -0.00044 -0.00096 -0.00024 -0.00076 -0.00003 0.00009 0.00040 0.00052 -0.00097 -0.00052 -0.00074 -0.00028 0.00045 0.00034 0.00002 -0.00009 0.00000 0.00021 -0.00010 0.00011 -0.00041 -0.00033 -0.00031 -0.00023 -0.00001 -0.00004 -0.00011 -0.00014 0.00013 0.00063 -0.00008 0.00043 -0.00012 -0.00010 0.00008 0.00010 -0.00008 -0.00004 -0.00005 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00005 0.00002 0.00005 0.00002 -0.00002 -0.00006 -0.00003 -0.00007 0.00007 0.00009 0.00003 0.00005 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00005 -0.00001 0.00004 0.00000 0.00005 3.51704 3.05081 3.07627 3.54206 2.45856 2.44882 1.89366 2.65174 1.86953 2.61351 2.68541 1.98980 2.57744 1.93926 1.96139 2.72751 2.73251 2.78250 2.73715 2.78702 2.70458 2.72196 2.61240 2.69063 2.79226 2.68267 2.80259 2.68093 2.06783 2.65788 2.06725 2.65887 2.06725 2.68974 2.68498 2.68509 2.06961 2.06967 2.65455 2.06982 2.66309 2.06793 2.67478 2.06649 2.67547 2.07369 1.89872 1.88038 1.66859 2.09157 1.92938 1.94602 1.87749 1.94098 2.24185 1.94630 2.09250 2.10018 2.00941 2.16753 2.10450 2.09880 2.07970 2.11196 2.10467 2.06650 2.10773 2.11289 2.06218 2.13162 2.14060 2.01063 2.10693 1.99400 2.18172 2.10416 2.09054 2.08847 2.10961 2.08915 2.08442 2.12154 2.08270 2.07893 2.13426 2.07972 2.06918 2.09457 2.10153 2.08575 2.09693 2.06211 2.12415 2.09757 2.06102 2.12459 2.05867 2.14890 2.07359 2.09580 2.09457 2.09282 2.09638 2.09414 2.09267 2.10992 2.08156 2.09163 2.10264 2.10176 2.07784 2.08984 2.11662 2.07665 2.09428 2.08532 2.10345 2.03718 2.15032 2.09564 1.25229 -1.04014 -3.04218 1.53466 -1.57352 -2.78536 0.38964 -0.41263 2.76237 3.12689 -0.02472 -2.95394 0.21806 0.11010 -3.00109 -2.55696 0.65388 0.66787 -2.40448 -3.01195 0.10056 0.01634 3.12885 0.00669 -3.12374 -3.11401 0.03875 3.13694 -0.03419 -0.02532 3.08674 3.08203 -0.05182 -0.03897 3.11037 3.13915 0.02462 -0.01337 -3.12789 3.12828 -0.00703 -0.00244 -3.13774 3.14112 0.05542 0.02915 -3.05655 0.03349 3.13790 -3.13532 -0.03091 3.11057 -0.08641 0.00404 3.09025 -0.00224 3.13629 -3.13721 0.00132 -3.10040 0.03363 0.03458 -3.11458 -0.00349 3.13822 -3.13852 0.00318 3.13631 -0.01137 -0.00223 3.13328 0.00137 -3.13953 3.13995 -0.00096 0.00297 -3.13929 -3.13874 0.00219 -0.00191 3.14106 3.13897 -0.00125 -3.09418 0.06020 -0.01877 3.13561 3.10167 0.00712 0.02988 -3.06467 -0.00026 3.13995 -3.14119 -0.00098 -0.00676 -3.13543 3.12197 -0.00670 -0.01552 -3.13934 3.07967 -0.04415 -3.12974 0.02154 -0.00077 -3.13268 3.14146 -0.01047 -0.01809 3.11316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000023 0.004110 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.197539e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 15 15 15 16 16 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 4 5 6 14 17 18 40 29 43 12 22 31 13 34 35 11 12 17 13 18 19 14 19 16 17 20 18 21 30 23 32 24 33 25 26 24 36 37 27 38 28 39 29 41 29 42 1.8613 1.6145 1.628 1.8745 1.301 1.2959 1.002 1.4032 0.9893 1.3831 1.4211 1.053 1.3639 1.0262 1.0379 1.4434 1.4459 1.4724 1.4485 1.4748 1.4313 1.4404 1.3824 1.4238 1.4776 1.4196 1.483 1.4187 1.0942 1.4065 1.0939 1.407 1.0939 1.4234 1.4208 1.4209 1.0952 1.0952 1.4048 1.0953 1.4092 1.0943 1.4154 1.0935 1.4158 1.0974 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 4 4 4 5 5 6 1 29 12 12 22 13 13 34 11 11 12 10 10 13 8 8 10 9 9 11 1 1 13 16 16 17 15 15 18 2 2 10 3 3 11 12 12 14 15 15 23 16 16 24 8 8 25 20 20 24 21 21 23 22 22 27 22 22 28 25 25 29 26 26 29 7 7 27 1 1 1 1 1 1 4 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 26 26 26 27 27 27 28 28 28 29 29 29 5 6 14 6 14 14 40 43 22 31 31 34 35 35 12 17 17 13 18 18 10 19 19 11 14 14 13 19 19 17 20 20 18 21 21 10 15 15 11 16 16 14 30 30 23 32 32 24 33 33 25 26 26 24 36 36 23 37 37 27 38 38 28 39 39 29 41 41 29 42 42 27 28 28 108.7931 107.7363 95.5929 119.8381 110.5396 111.51 107.5737 111.2127 128.4477 111.5288 119.8781 120.34 115.1231 124.1963 120.5857 120.2477 119.1561 121.0014 120.5912 118.4046 120.771 121.0552 118.1524 122.1289 122.6529 115.1988 120.7181 114.239 125.0116 120.5597 119.7786 119.6606 120.8694 119.7003 119.43 121.5505 119.3316 119.1163 122.2886 119.1528 118.5575 120.0051 120.4074 119.511 120.1445 118.1508 121.7047 120.1814 118.0882 121.7304 117.9488 123.1267 118.8085 120.0806 120.0111 119.9083 120.1143 119.9859 119.8998 120.8914 119.2621 119.8424 120.4714 120.4209 119.0537 119.7365 121.2732 118.9862 119.995 119.4824 120.5147 116.7254 123.2008 120.0713 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 5 6 14 4 4 5 5 6 6 43 43 22 22 31 31 12 12 31 31 34 34 35 35 12 12 17 17 11 11 17 17 11 11 12 12 10 10 18 18 10 10 13 13 8 8 10 10 9 9 11 11 1 1 13 13 17 17 20 20 16 16 20 20 16 16 17 17 15 15 21 21 15 15 18 18 15 15 32 32 16 16 33 33 8 8 26 26 8 8 25 25 20 20 36 36 22 22 38 38 22 22 39 39 25 25 41 41 26 26 42 1 1 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 4 4 4 14 14 14 14 14 14 29 29 12 12 12 12 22 22 22 22 13 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 40 40 40 13 19 13 19 13 19 27 28 10 19 10 19 25 26 25 26 11 14 11 14 13 18 13 18 8 19 8 19 2 15 2 15 9 14 9 14 3 16 3 16 14 30 14 30 1 19 1 19 12 30 12 30 18 21 18 21 2 10 2 10 23 32 23 32 3 11 3 11 24 33 24 33 24 36 24 36 23 37 23 37 27 38 27 38 28 39 28 39 21 37 21 37 29 41 29 41 29 42 29 42 7 28 7 28 7 27 7 71.8498 -59.4985 -174.2147 87.93 -90.1326 -159.5903 22.3471 -23.6377 158.2996 179.1569 -1.4201 -169.2426 12.474 6.3059 -171.9776 -146.4646 37.5032 38.3119 -137.7203 -172.597 5.7224 0.9781 179.2975 0.3662 -179.006 -178.4452 2.1826 179.7409 -1.9269 -1.4348 176.8973 176.5823 -2.9692 -2.246 178.2025 179.8402 1.404 -0.7741 -179.2103 179.2622 -0.3475 -0.126 -179.7358 179.9744 3.17 1.6472 -175.1572 1.9748 179.8178 -179.5981 -1.7551 178.1969 -4.97 0.2304 177.0636 -0.1286 179.6841 -179.7435 0.0692 -177.616 1.9456 1.9994 -178.4391 -0.1996 179.8087 -179.8179 0.1903 179.6898 -0.6879 -0.1233 179.4989 0.0859 -179.876 179.9012 -0.0607 0.1748 -179.8656 -179.8337 0.1259 -0.1116 179.9688 179.8489 -0.0707 -177.2865 3.4482 -1.0784 179.6562 177.714 0.4112 1.7142 -175.5886 -0.019 179.9007 -179.9786 -0.059 -0.3858 -179.6472 178.8754 -0.3861 -0.8884 -179.8696 176.451 -2.5302 -179.3225 1.2353 -0.0441 -179.4863 179.9929 -0.6025 -1.0365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2887999999997 AuxInfo=1/0/N:23,24,20,21,25,26,27,28,19,22,29,15,16,12,14,10,11,13,17,18,9,8,7,2,3,4,5,6,1/E:(5,6)(7,8)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,28.1/rA:43SO1O1OO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s10;s8s10;s9s11;s1s13;;s15;s2s10s15;s3s11s16;s12s14;s15;s16;s8;s20;s21s23;s22;s22;s25;s26;s7s27s28;s19;s8;s20;s21;s9;s9;s23;s24;s25;s26;s4;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.732415 0.000000 5.483964 5.294447 0.000000 1.685771 7.222295 5.971989 0.000000 1.436008 7.180950 6.737976 2.471282 0.000000 1.448737 7.592373 5.281365 2.491796 2.500991 0.000000 8.345872 7.358665 10.768699 7.793776 7.963253 9.769959 0.000000 5.046639 2.691378 6.110364 5.517355 5.086908 6.238432 5.582807 0.000000 3.066186 6.011419 2.609574 3.776693 4.391087 2.672470 9.981025 5.623132 0.000000 4.528502 2.382046 3.624854 5.047971 5.235048 5.285104 7.509342 2.510584 3.710219 0.000000 4.068222 3.612832 2.371089 4.631766 5.081594 4.477711 8.574538 3.785463 2.439013 1.408858 0.000000 3.981893 2.863406 4.813709 4.513174 4.356943 5.042463 6.470382 1.432725 4.203227 1.404696 2.446929 0.000000 2.762588 4.822218 2.862944 3.488466 3.925032 3.040168 8.754446 4.267803 1.361702 2.463260 1.439249 2.843773 0.000000 1.705421 5.070217 4.292950 2.598053 2.625431 2.608347 7.817249 3.709518 2.427524 2.826499 2.470977 2.445506 1.435501 0.000000 6.872240 2.358695 3.609146 7.207172 7.737054 7.393624 8.851611 4.418742 5.187596 2.558750 2.920701 3.823731 4.355540 5.198180 0.000000 6.563581 3.594946 2.350201 6.899381 7.620861 6.829109 9.745431 5.236932 4.362336 2.909057 2.547685 4.303222 3.858606 4.999839 1.404223 0.000000 6.036081 1.216736 4.120108 6.484575 6.695808 6.765796 7.763881 2.962018 4.958056 1.508315 2.523040 2.516226 3.845067 4.334722 1.487137 2.504089 0.000000 5.273573 4.099013 1.224636 5.736787 6.412238 5.398163 9.717570 5.015556 2.878896 2.505266 1.475337 3.796927 2.520010 3.820482 2.518859 1.494794 2.908963 0.000000 2.641055 4.271788 5.060469 3.298353 2.951416 3.837852 6.661288 2.419997 3.682084 2.434283 2.818427 1.418042 2.442740 1.385014 4.976870 5.160830 3.815967 4.291677 0.000000 8.221397 2.834593 4.774171 8.470809 9.046371 8.780058 9.221791 5.270476 6.556546 3.830004 4.314786 4.955731 5.745410 6.544411 1.398942 2.429804 2.497608 3.802484 6.209383 0.000000 7.703643 4.767490 2.793908 7.945318 8.849635 7.815997 10.875922 6.600843 5.221520 4.301251 3.814484 5.688332 4.987333 6.230158 2.425730 1.398360 3.786921 2.499556 6.504283 2.804281 0.000000 5.522372 3.625848 7.117151 5.626715 5.428092 6.854989 4.150990 1.437311 6.512647 3.581248 4.796463 2.474974 5.167852 4.426273 5.294648 6.163251 3.956968 6.017511 3.097871 5.986239 7.465579 0.000000 9.153834 4.226646 5.003959 9.336790 10.100671 9.564210 10.405752 6.627686 7.153350 4.969334 5.162374 6.195540 6.553860 7.523422 2.421738 2.799974 3.783189 4.294721 7.361927 1.401059 2.425222 7.318813 0.000000 8.926695 5.017568 4.192082 9.104084 10.013392 9.138111 11.173288 7.196298 6.583155 5.157417 4.962037 6.501121 6.236907 7.389234 2.795929 2.423012 4.282893 3.788507 7.487489 2.424076 1.401412 7.967046 1.396245 0.000000 6.738360 4.280438 8.405180 6.880648 6.440684 8.100077 3.623457 2.424600 7.864279 4.802306 6.095943 3.739715 6.514080 5.734608 6.263771 7.287058 4.920780 7.272175 4.365222 6.753289 8.562926 1.417678 8.113471 8.923492 0.000000 5.189913 4.468054 7.122902 4.883701 5.204917 6.545732 3.691789 2.502725 6.353312 3.925640 4.898061 2.912067 5.092133 4.293983 5.645924 6.335281 4.502836 6.102224 3.167167 6.380801 7.565779 1.403316 7.600216 8.123815 2.444916 0.000000 7.512094 5.493077 9.506978 7.412592 7.128582 8.927431 2.349229 3.707631 8.880533 5.972464 7.213223 4.899594 7.554796 6.688879 7.354975 8.374295 6.100209 8.384394 5.358894 7.753727 9.600641 2.430356 9.063325 9.904846 1.386368 2.819090 0.000000 6.158248 5.653100 8.400867 5.601009 6.031242 7.543196 2.439054 3.767989 7.577368 5.301367 6.240067 4.307911 6.372786 5.504944 6.847032 7.569571 5.779253 7.399711 4.439960 7.443156 8.731743 2.428231 8.617982 9.200823 2.817665 1.398680 2.455788 0.000000 7.238017 6.065431 9.486329 6.832328 6.926977 8.659931 1.377743 4.209612 8.734697 6.159594 7.254419 5.105494 7.473472 6.570020 7.593871 8.481376 6.447724 8.421174 5.366827 8.049029 9.660186 2.775494 9.279816 10.016413 2.404984 2.406327 1.408939 1.397688 0.000000 2.782253 4.935825 6.151403 3.356830 2.551367 4.152417 6.084054 2.588109 4.586909 3.422682 3.922498 2.167428 3.451293 2.166739 5.940265 6.226328 4.682441 5.395574 1.104474 7.102147 7.577796 2.912474 8.310570 8.517062 4.002708 2.958892 4.860057 4.043680 4.853974 0.000000 5.917918 1.957401 6.234361 6.463083 6.006240 7.018739 6.051941 1.037488 6.126900 2.678794 4.054099 2.079598 4.795723 4.472522 4.058410 5.065271 2.602374 5.085129 3.291189 4.734328 6.384959 2.079267 6.127592 6.832364 2.643341 3.281088 3.995042 4.454219 4.712409 3.569298 0.000000 8.657751 2.550533 5.731170 8.906197 9.345119 9.352357 8.737908 5.078816 7.300280 4.167729 4.939508 5.069411 6.353018 6.968524 2.159747 3.418127 2.699816 4.677026 6.423436 1.094042 3.898224 5.681403 2.173562 3.419388 6.244395 6.205425 7.199945 7.178733 7.609985 7.202254 4.407765 0.000000 7.763785 5.716003 2.483574 7.997208 9.003516 7.679949 11.641631 7.342744 5.030068 4.918913 4.142583 6.291654 5.086988 6.435393 3.414765 2.158125 4.660460 2.694335 6.923670 3.898999 1.094801 8.228438 3.421267 2.174944 9.398914 8.241695 10.435570 9.414541 10.426061 8.019036 7.218799 4.992871 0.000000 2.684816 6.901622 3.544259 3.452344 4.009236 1.868251 10.328927 6.222522 1.030615 4.565581 3.392198 4.838634 2.109220 2.677183 6.202506 5.389840 5.895598 3.907232 4.048625 7.575864 6.213001 7.036682 8.178190 7.584369 8.375190 6.801634 9.334083 7.953202 9.127508 4.782239 6.820881 8.299580 5.952072 0.000000 4.091648 6.199003 1.858637 4.703669 5.416070 3.580552 10.717627 6.232554 1.029355 4.050241 2.655850 4.815890 2.086234 3.368402 5.018351 3.975874 5.074306 2.525029 4.522786 6.325902 4.615243 7.181131 6.742380 6.011378 8.529907 7.056527 9.580892 8.299717 9.459570 5.496235 6.612564 7.176257 4.263687 1.747017 0.000000 10.192514 4.901507 6.073802 10.335527 11.107422 10.638631 10.847633 7.388067 8.242291 5.937561 6.224490 7.096271 7.624061 8.552742 3.409177 3.890846 4.656510 5.385589 8.316740 2.160679 3.414567 7.991119 1.090873 2.160913 8.660646 8.297723 9.541462 9.224831 9.790437 9.224843 6.812491 2.500272 4.324510 9.266337 7.826781 0.000000 9.826951 6.088894 4.854942 9.958826 10.965997 9.948324 12.134374 8.283545 7.346035 6.217581 5.927010 7.568827 7.134284 8.341850 3.886960 3.409853 5.373902 4.658933 8.514901 3.413569 2.160737 9.030460 2.160705 1.091034 9.982105 9.140866 10.933214 10.180575 11.010463 9.555518 7.919226 4.322773 2.501148 8.316780 6.680284 2.491622 0.000000 7.239293 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8.883396 9.416566 2.448202 0.000000 7.413044 5.633369 9.854966 7.799774 6.627488 8.928723 2.399781 3.735216 8.983978 6.185972 7.435851 4.933292 7.673390 6.635386 7.874841 8.877487 6.428507 8.716925 5.266942 8.444796 10.233131 2.460155 9.850498 10.667297 1.404752 2.829608 0.000000 6.033759 6.121377 9.261546 5.971161 5.289967 7.652269 2.479785 3.776318 7.995954 5.901011 6.891731 4.528058 6.801509 5.607556 7.988855 8.732279 6.547337 8.277306 4.386879 8.820489 10.125024 2.456712 10.189651 10.780984 2.821774 1.409248 2.452817 0.000000 7.120806 6.432723 10.166534 7.268800 6.242709 8.704173 1.403229 4.256900 9.033526 6.621319 7.748297 5.265855 7.785184 6.616888 8.537281 9.424434 7.073919 9.105809 5.312242 9.228123 10.809448 2.837618 10.628046 11.351362 2.439114 2.446516 1.415438 1.415815 0.000000 2.797601 4.969744 6.201782 3.502462 2.527195 4.308022 5.779911 2.709976 4.604694 3.468184 3.948491 2.198020 3.477499 2.144415 5.995561 6.281466 4.706188 5.423011 1.094215 7.207401 7.676189 2.731952 8.438237 8.643126 3.893738 2.559390 4.666869 3.619418 4.549050 0.000000 6.080808 1.645478 6.205119 6.534932 6.204875 7.307974 6.202033 1.053039 6.143009 2.525894 3.963056 2.022539 4.797124 4.456792 3.782531 4.848331 2.350513 4.951756 3.336309 4.441443 6.165760 2.149271 5.842124 6.580767 2.727562 3.356671 4.092884 4.540021 4.834419 3.730574 0.000000 8.825626 2.459292 5.813270 9.188642 9.484254 9.576057 10.060228 5.005492 7.325626 4.150263 4.946714 5.099843 6.378838 6.951786 2.162717 3.438944 2.686005 4.689081 6.467307 1.093938 3.925413 6.213920 2.189104 3.452814 6.587858 7.284260 7.890819 8.488304 8.758558 7.286877 4.087216 0.000000 7.942071 5.811590 2.449479 8.272033 9.244889 7.853034 12.928315 7.316866 5.022450 4.944557 4.148206 6.372617 5.092623 6.450710 3.437109 2.161200 4.679014 2.682403 6.998583 3.925420 1.093942 8.710922 3.453690 2.189846 9.654454 9.355667 11.021195 10.763689 11.527027 8.091166 7.008746 5.018793 0.000000 2.712932 7.006726 3.513319 3.381214 4.250169 1.996609 10.480124 6.240273 1.026210 4.593332 3.388183 4.877171 2.080192 2.681446 6.201528 5.382412 5.895494 3.900749 4.060286 7.599882 6.235630 7.062805 8.214759 7.616444 8.300113 7.015974 9.311288 8.181906 9.255380 4.739870 6.826422 8.304903 5.959964 0.000000 4.206046 6.271523 1.726550 4.674145 5.702192 3.789341 11.133590 6.198319 1.037936 4.026335 2.590861 4.833760 2.034566 3.361303 4.931438 3.865978 5.018997 2.426644 4.537195 6.251023 4.519799 7.295116 6.665154 5.921724 8.505189 7.490310 9.681789 8.801277 9.812205 5.480643 6.522070 7.093222 4.155445 1.824198 0.000000 10.436117 4.881378 6.137903 10.756763 11.335328 10.894047 12.569074 7.363390 8.288894 5.966087 6.262855 7.189508 7.683003 8.598489 3.442205 3.928335 4.675434 5.411277 8.427665 2.172236 3.440633 8.647029 1.095194 2.184080 9.097962 9.644080 10.414688 10.902669 11.255042 9.371504 6.525934 2.529256 4.360506 9.309823 7.753318 0.000000 10.074380 6.140715 4.873930 10.377758 11.235758 10.180414 13.820120 8.275190 7.379980 6.261743 5.965332 7.681055 7.186031 8.400585 3.926806 3.441925 5.404370 4.676899 8.637479 3.439825 2.172462 9.665929 2.184017 1.095228 10.378325 10.500872 11.751864 11.866099 12.441708 9.696204 7.669240 4.359662 2.529798 8.361949 6.600438 2.512921 0.000000 7.220374 3.893675 8.527948 7.866665 6.752757 8.567630 4.567232 2.642677 8.095806 4.862943 6.211014 3.915812 6.752825 6.017330 6.174142 7.272673 4.805555 7.320149 4.695406 6.630312 8.563790 2.179386 8.017218 8.889020 1.095303 3.439445 2.168942 3.917048 3.432269 4.493999 2.570598 6.047559 9.414910 8.592116 8.633526 8.547020 9.955770 0.000000 4.469625 5.026168 7.283002 4.210055 4.258423 6.068258 4.637584 2.762566 6.035892 4.212778 5.009544 2.960774 4.871290 3.797687 6.429738 6.964398 5.086495 6.375865 2.716752 7.437533 8.339678 2.188791 8.726497 9.126507 3.445691 1.094318 3.922489 2.163643 3.431414 2.288957 3.668503 7.326826 8.883182 6.289760 6.803554 9.549726 10.189828 4.351798 0.000000 2.365291 8.315089 6.770429 1.002049 3.089083 2.981226 8.749002 6.571885 4.425194 6.177137 5.673013 5.619399 4.422457 3.666774 8.403606 8.039141 7.591089 6.728750 4.364827 9.769306 9.138444 6.670167 10.678829 10.394809 7.958788 5.858684 8.474285 6.532493 7.835097 4.284212 7.489819 10.188189 9.091881 3.875722 5.335967 11.724478 11.264288 8.692857 4.946622 0.000000 8.390364 6.262842 10.736162 8.856971 7.535292 9.872097 2.593454 4.618553 9.942757 7.049942 8.334996 5.860116 8.627789 7.615039 8.576081 9.647643 7.166280 9.573373 6.251212 9.030646 10.972167 3.457737 10.424996 11.321023 2.182668 3.922975 1.093537 3.436298 2.167821 5.658390 4.827285 8.390516 11.799667 10.278434 10.620839 10.913778 12.392392 2.517524 5.015609 9.517808 0.000000 6.125829 7.009486 9.738406 5.813022 5.349098 7.741736 2.750978 4.665157 8.303407 6.586976 7.445112 5.235953 7.204657 5.966524 8.740851 9.390212 7.335997 8.837565 4.893915 9.624711 10.772231 3.446680 10.965209 11.488249 3.919023 2.170794 3.450175 1.097355 2.187803 4.077523 5.475496 9.345921 11.350421 8.396379 9.149986 11.705093 12.561280 5.014309 2.481109 6.241503 4.344461 0.000000 8.150624 8.351339 11.795630 8.076406 7.101112 9.731233 0.989302 6.131063 10.431895 8.393975 9.414637 7.008638 9.275866 8.007899 10.397345 11.223074 8.943478 10.807829 6.823206 11.116179 12.612202 4.719381 12.505986 13.198901 4.421789 3.947848 3.244943 2.550126 1.988057 5.932478 6.764675 10.656055 13.284155 10.523854 11.280526 13.136650 14.285566 5.378300 4.661697 8.444822 3.566791 2.400114 0.000000 0.1862282 0.1076994 0.0704597 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= 312 312 312 312 312 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 21321 NPrTT= 110396 LenC2= 16992 LenP2D= 51971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.13D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 309 310 310 310 310 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1726.74816103325 -1726.94520554742 -0.197044514169 -1727.02577377675 -0.080568229323 -1725.74255131736 1.283222459389 -1727.35574902903 -1.613197711668 -1727.42256287458 -0.066813845550 -1727.46219908252 -0.039636207943 -1727.48762144185 -0.025422359330 -1727.48865678390 -0.001035342054 -1727.48904503943 -0.000388255530 -1727.48907573877 -0.000030699337 -1727.48908314052 -0.000007401748 -1727.48908356164 -0.000000421123 -1727.48924969099 -0.000166129348 -1727.48926481246 -0.000015121467 -1727.48926307754 0.000001734920 -1727.48926501470 -0.000001937167 -1727.48926502781 -0.000000013104 -1727.48926503008 -0.000000002273 -1727.48926503060 -0.000000000519 -1727.48926503075 -0.000000000153 -1727.48926503074 0.000000000016 -1727.48926503072 0.000000000015 -1727.48926503 23 1.722802489294e+03 -9.765744357137e+03 3.458031405000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 939524096 MDV= 939305963 LenX= 939305963 LenY= 939199246 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. -3.21915396e-01 -9.48895880e-01 1.40808925e+00 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 16 8 8 8 8 8 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 -0.022922652 -0.073064610 0.066427397 0.043510189 -0.062682094 -0.044585057 -0.055619626 0.061311002 0.013138642 -0.005321760 -0.031710305 0.056539890 0.166875258 0.014222449 -0.108380289 -0.120851977 0.136001853 -0.010927356 0.019576585 -0.006716196 0.011895356 -0.011453918 -0.004381531 0.016325526 -0.016104800 0.017171175 0.004512565 -0.007771804 -0.020114411 -0.000917230 -0.002954439 0.007712804 -0.000771264 0.022271446 -0.000267468 -0.018907449 -0.012890973 0.012025953 0.006901815 -0.026663258 -0.056439321 -0.010336330 0.011335612 0.002656971 -0.003224835 0.006836983 0.010706097 -0.001275162 -0.035817677 0.061841269 0.040976849 0.043523925 -0.052740050 -0.010063365 0.013562012 -0.009326120 0.002646891 0.001483090 -0.013028895 -0.002293100 -0.012272240 0.004789525 0.004465543 -0.004547402 0.004028691 -0.020990551 0.004158793 -0.014131632 -0.002145216 -0.011721641 0.006542516 0.005278058 -0.003911531 0.000334037 -0.004007485 -0.005665762 0.006252729 0.003719669 0.001396856 -0.002622063 0.001093035 -0.001597436 0.000401286 -0.001415335 0.003143851 -0.003364834 -0.003355084 -0.006059174 0.000626925 0.000350968 -0.000663560 0.005307608 0.003004374 0.000988785 0.000790026 -0.000619599 0.001334492 0.000651743 -0.000698550 0.008274132 -0.007339722 -0.001467826 0.003893127 -0.011759928 -0.001621756 -0.000934544 -0.002737526 0.000669403 -0.002479232 -0.000679521 0.001305137 -0.001182128 0.000209571 -0.003272337 -0.002873508 0.001895017 0.000684104 0.015799651 0.017037677 0.003092985 0.002278166 -0.001649470 -0.000046202 0.001414442 0.002026034 0.006978028 0.000623649 0.000212742 0.001315142 0.166875258 0.031038670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1727.59672925164 -1727.59675282200 -0.000023570366 -1727.59675019094 0.000002631059 -1727.59675307447 -0.000002883524 -1727.59675313155 -0.000000057080 -1727.59675317885 -0.000000047303 -1727.59675320087 -0.000000022019 -1727.59675320420 -0.000000003331 -1727.59675320422 -0.000000000017 -1727.59675320428 -0.000000000060 -1727.59675320431 -0.000000000031 -1727.59675320 11 1.720359260535e+03 -9.616147750127e+03 3.385059858162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 939524096 MDV= 939305963 LenX= 939305963 LenY= 939199246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.90941 0.87270 0.80118 -0.15244 -0.02376 0.18296 1.17438 0.81382 0.76304 0.36868 0.88957 0.90008 0.78000 -0.13805 -0.10569 0.16096 1.17437 0.81373 0.73690 0.68854 0.89966 0.80296 0.88628 0.06195 0.03664 0.27753 1.17433 0.81371 0.75182 0.48090 0.90565 0.93025 0.78092 -0.16336 -0.19255 0.22426 1.17433 0.81371 0.75179 0.48649 0.92885 0.90624 0.77868 -0.11078 -0.23406 0.22475 1.17450 0.81363 0.77799 0.38586 0.91479 0.87088 0.71782 0.12292 0.16570 0.18703 1.17451 0.81364 0.77816 0.38650 0.89950 0.88649 0.71577 0.24009 0.08596 0.18737 1.17431 0.81387 0.75221 0.57947 0.97672 0.90275 0.75419 0.22012 0.05385 0.20852 1.17438 0.81396 0.75549 0.56211 0.93681 0.94216 0.73129 0.08622 0.16554 0.21675 1.17438 0.81396 0.75554 0.56374 0.92415 0.95550 0.73033 0.11139 0.13705 0.21586 1.17433 0.81417 0.75866 0.33566 0.81433 0.89479 0.87817 -0.08356 0.00252 -0.02611 1.17442 0.81411 0.75679 0.54059 0.92151 0.93953 0.73907 -0.00608 0.11011 0.23783 1.17443 0.81411 0.75694 0.54142 0.94624 0.91488 0.73823 0.15001 -0.04617 0.23839 1.17438 0.81407 0.75133 0.55899 0.91873 0.85387 0.84362 0.11378 0.17577 0.19864 1.17436 0.81407 0.75240 0.53554 0.91555 0.86179 0.84487 0.06799 0.20891 0.17352 1.17435 0.81413 0.75163 0.53710 0.91771 0.86353 0.84559 0.05692 0.18449 0.17629 1.17433 0.81414 0.74500 0.54179 0.91521 0.85772 0.86072 0.12069 0.15805 0.19159 1.17447 0.81406 0.77611 0.31723 0.75875 0.88604 0.88135 -0.00645 0.04873 0.06569 0.50339 0.16728 0.45272 0.16609 0.51020 0.19672 0.50984 0.19558 0.47437 0.16779 0.45646 0.15131 0.51506 0.24581 0.51503 0.24559 0.51320 0.23238 0.51496 0.21177 0.47301 0.14226 0.51030 0.23219 0.51250 0.26011 0.48371 0.15786 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O O 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 0.974103 -0.310539 -0.297702 -0.560431 -0.483111 -0.513785 -0.426204 -0.488428 -0.663797 0.085735 0.194217 0.308942 0.393185 -0.378552 0.294072 0.279998 -0.131123 -0.167985 -0.436022 -0.384718 -0.381900 0.437041 -0.227901 -0.228464 -0.403180 -0.349002 -0.321747 -0.379238 0.284023 0.329332 0.381191 0.293079 0.294584 0.357838 0.392228 0.239124 0.239381 0.254421 0.273266 0.384728 0.257512 0.227396 0.358434 0.00000 2.94889819e-01 -6.00491830e-01 9.71556700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7495 -1.5263 2.4695 2.9983 -151.6427 -177.5594 -175.5365 12.2434 13.5302 12.8561 16.6035 -9.3132 -7.2903 12.2434 13.5302 12.8561 -39.7119 -110.0085 -9.4822 -63.1885 -70.9138 87.4666 19.8038 -25.6514 45.8650 36.5568 -10250.1722 -6421.5773 -471.7106 519.8227 518.8337 40.5556 348.0815 -37.0437 -50.1685 -3010.7301 -1999.8061 -1137.9798 38.5623 43.0108 -86.0298 0 -1727.5967532 7.24E-9 3.265E-5 12.3443069,-6.9241482,-5.4201587,9.1026494,10.0593684,9.5582026 C01 [X(C20H14N2O6S1)] 0.2948898 -0.6004918 0.9715567 @ -0.000021554 0.000045751 -0.000040232 0.000001698 -0.000044083 0.000021822 0.000065343 -0.000008765 -0.000005735 -0.000025112 -0.000026711 -0.000040371 -0.000063567 0.000009321 0.000027971 0.000049119 -0.000109217 0.000026292 0.000013887 -0.000019578 -0.000010677 -0.000001808 -0.000044816 -0.000000156 -0.000018790 0.000046020 0.000053579 -0.000068873 -0.000007328 0.000007576 0.000082768 0.000024526 -0.000033100 0.000085863 0.000033341 0.000044309 0.000040361 -0.000084036 -0.000042120 -0.000007580 0.000092268 0.000030634 0.000009050 -0.000001956 0.000009047 0.000028743 -0.000013225 -0.000042107 -0.000021895 0.000028360 -0.000042387 -0.000058223 0.000036971 0.000077982 -0.000056742 -0.000113145 -0.000019466 -0.000022914 -0.000001797 0.000012600 -0.000016412 -0.000011900 0.000004840 -0.000030332 -0.000009100 -0.000030593 0.000012810 -0.000000530 0.000001089 -0.000000454 0.000016775 0.000003253 -0.000003140 -0.000002457 0.000007745 -0.000000272 0.000017326 0.000015694 -0.000005498 0.000004937 0.000012472 0.000012082 -0.000002160 0.000002983 -0.000028422 -0.000002502 -0.000001025 0.000022768 0.000006737 -0.000004998 -0.000009313 0.000092770 0.000000796 0.000001047 0.000000749 0.000001489 0.000001814 0.000003462 -0.000001545 0.000007425 -0.000004661 -0.000014839 0.000000207 0.000011136 -0.000039729 0.000000278 0.000004494 0.000004198 0.000001713 0.000005846 0.000004885 0.000004524 -0.000002994 0.000004242 0.000000950 -0.000000348 -0.000009825 0.000021789 0.000028980 -0.000007272 0.000001544 -0.000002935 0.000003872 -0.000008513 -0.000000254 -0.000002298 0.000003629 0.000004728 0.000009105 396.2887999999997 AuxInfo=1/0/N:23,24,20,21,25,26,27,28,19,22,29,15,16,12,14,10,11,13,17,18,9,8,7,2,3,4,5,6,1/E:(5,6)(7,8)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,28.1/rA:43SO1O1OO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s10;s8s10;s9s11;s1s13;;s15;s2s10s15;s3s11s16;s12s14;s15;s16;s8;s20;s21s23;s22;s22;s25;s26;s7s27s28;s19;s8;s20;s21;s9;s9;s23;s24;s25;s26;s4;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000106250 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H14N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.2887999999997 0 1 AuxInfo=1/0/N:23,24,20,21,25,26,27,28,19,22,29,15,16,12,14,10,11,13,17,18,9,8,7,2,3,4,5,6,1/E:(5,6)(7,8)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,28.1/rA:43SO1O1OO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s10;s8s10;s9s11;s1s13;;s15;s2s10s15;s3s11s16;s12s14;s15;s16;s8;s20;s21s23;s22;s22;s25;s26;s7s27s28;s19;s8;s20;s21;s9;s9;s23;s24;s25;s26;s4;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19857.inp" -scrdir="/scratch/" chk=000106250-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 000106250 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 32 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000056 0.040812 0.012791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.154252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2783.1318677452 326 764 326 106 106 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2887999999997 AuxInfo=1/0/N:23,24,20,21,25,26,27,28,19,22,29,15,16,12,14,10,11,13,17,18,9,8,7,2,3,4,5,6,1/E:(5,6)(7,8)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,28.1/rA:43SO1O1OO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s10;s8s10;s9s11;s1s13;;s15;s2s10s15;s3s11s16;s12s14;s15;s16;s8;s20;s21s23;s22;s22;s25;s26;s7s27s28;s19;s8;s20;s21;s9;s9;s23;s24;s25;s26;s4;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.887569 0.000000 5.590512 5.531433 0.000000 1.861251 7.319763 5.994484 0.000000 1.614508 7.309894 6.978792 2.829669 0.000000 1.628038 7.889023 5.415720 2.821519 2.805842 0.000000 8.202721 7.780308 11.545060 8.290533 7.176378 9.778293 0.000000 5.187505 2.553219 6.163406 5.645218 5.213954 6.511384 5.657426 0.000000 3.168216 6.156088 2.577115 3.747662 4.672396 2.865022 10.321546 5.671868 0.000000 4.677516 2.421857 3.726328 5.185412 5.408663 5.543588 8.022413 2.459651 3.772648 0.000000 4.198434 3.720193 2.428234 4.730755 5.286615 4.698537 9.130852 3.774881 2.461588 1.443393 0.000000 4.112997 2.862150 4.936164 4.653058 4.474309 5.308415 6.657794 1.383059 4.288849 1.445949 2.509595 0.000000 2.889140 4.936104 2.861658 3.548616 4.173765 3.267651 9.106484 4.308243 1.363863 2.516961 1.448463 2.925186 0.000000 1.874521 5.073560 4.295304 2.767335 2.871261 2.898672 7.884294 3.703637 2.460661 2.806119 2.439150 2.436903 1.440419 0.000000 7.022512 2.399890 3.692448 7.422933 7.898419 7.603600 9.924269 4.349036 5.204231 2.543347 2.919559 3.860748 4.367647 5.169002 0.000000 6.716665 3.691590 2.398187 7.110772 7.817486 7.021048 10.825828 5.195792 4.360883 2.918932 2.542744 4.364605 3.859033 4.981442 1.423841 0.000000 6.148580 1.301029 4.231539 6.592284 6.816484 6.979983 8.464831 2.872699 4.989666 1.472409 2.528345 2.516594 3.861110 4.277890 1.477615 2.519931 0.000000 5.400180 4.236310 1.295922 5.840726 6.623084 5.583684 10.499712 4.994301 2.878915 2.534766 1.474794 3.860596 2.511055 3.794533 2.528558 1.483041 2.936039 0.000000 2.748184 4.289148 5.137098 3.451599 3.066031 4.082453 6.621068 2.450269 3.744103 2.468257 2.856071 1.431292 2.504135 1.382387 5.011492 5.210196 3.813694 4.330843 0.000000 8.417847 2.819506 4.857768 8.782874 9.232716 9.019630 10.575642 5.222842 6.594510 3.839154 4.339150 5.020682 5.787250 6.554066 1.419609 2.459749 2.504938 3.824465 6.283167 0.000000 7.905646 4.857306 2.813337 8.252678 9.094597 8.025439 12.208368 6.583876 5.238292 4.337551 3.837933 5.783177 5.016576 6.258216 2.457974 1.418683 3.815283 2.505928 6.596477 2.831795 0.000000 5.497222 3.782924 7.447437 5.848378 5.147584 6.983684 4.239387 1.421100 6.642967 3.812861 5.027531 2.525199 5.308418 4.395299 5.743873 6.600517 4.270419 6.329641 3.017875 6.543443 7.990183 0.000000 9.381032 4.225534 5.067509 9.717290 10.323398 9.809346 11.976454 6.594793 7.193724 4.992520 5.194113 6.281679 6.603931 7.557703 2.449274 2.833150 3.796675 4.316117 7.460732 1.406503 2.450463 7.932453 0.000000 9.154642 5.069842 4.220093 9.481212 10.261634 9.365844 12.731865 7.180051 6.610313 5.193152 4.992104 6.602407 6.279563 7.430732 2.831585 2.449373 4.309162 3.799925 7.595141 2.449598 1.407024 8.571642 1.420889 0.000000 6.686971 4.279432 8.564199 7.177531 6.136104 8.139540 3.693437 2.437518 7.878743 4.869553 6.166484 3.703573 6.538558 5.642753 6.498962 7.507878 5.054703 7.397056 4.267729 7.095128 8.856835 1.423355 8.500310 9.292731 0.000000 5.126829 4.897288 7.873705 5.141313 4.674506 6.724991 3.752206 2.499019 6.734783 4.500652 5.498496 3.145276 5.493231 4.395627 6.630946 7.331518 5.199991 6.872108 3.125254 7.530793 8.726941 1.420813 8.883396 9.416566 2.448202 0.000000 7.413043 5.633369 9.854966 7.799774 6.627488 8.928723 2.399781 3.735216 8.983978 6.185973 7.435850 4.933292 7.673390 6.635385 7.874841 8.877486 6.428507 8.716925 5.266942 8.444795 10.233131 2.460155 9.850498 10.667297 1.404751 2.829608 0.000000 6.033759 6.121378 9.261547 5.971161 5.289967 7.652269 2.479784 3.776319 7.995955 5.901012 6.891731 4.528058 6.801509 5.607556 7.988855 8.732279 6.547337 8.277307 4.386879 8.820489 10.125024 2.456711 10.189652 10.780985 2.821774 1.409248 2.452817 0.000000 7.120806 6.432723 10.166535 7.268801 6.242709 8.704173 1.403229 4.256900 9.033526 6.621320 7.748297 5.265855 7.785184 6.616888 8.537280 9.424434 7.073919 9.105809 5.312242 9.228123 10.809448 2.837617 10.628047 11.351362 2.439114 2.446516 1.415439 1.415814 0.000000 2.797600 4.969744 6.201782 3.502461 2.527194 4.308021 5.779910 2.709977 4.604695 3.468185 3.948491 2.198020 3.477499 2.144415 5.995561 6.281465 4.706188 5.423012 1.094215 7.207402 7.676189 2.731952 8.438238 8.643127 3.893738 2.559390 4.666869 3.619418 4.549050 0.000000 6.080808 1.645478 6.205119 6.534932 6.204874 7.307974 6.202032 1.053038 6.143009 2.525894 3.963055 2.022538 4.797123 4.456791 3.782531 4.848330 2.350513 4.951756 3.336309 4.441443 6.165760 2.149272 5.842124 6.580767 2.727562 3.356671 4.092884 4.540021 4.834419 3.730575 0.000000 8.825626 2.459292 5.813270 9.188641 9.484253 9.576057 10.060228 5.005492 7.325626 4.150263 4.946714 5.099842 6.378838 6.951786 2.162717 3.438944 2.686006 4.689082 6.467308 1.093938 3.925413 6.213921 2.189104 3.452814 6.587858 7.284259 7.890818 8.488304 8.758558 7.286877 4.087216 0.000000 7.942071 5.811591 2.449478 8.272032 9.244889 7.853034 12.928314 7.316866 5.022449 4.944556 4.148206 6.372617 5.092623 6.450711 3.437110 2.161200 4.679014 2.682403 6.998583 3.925421 1.093942 8.710922 3.453690 2.189846 9.654454 9.355666 11.021195 10.763690 11.527028 8.091166 7.008746 5.018794 0.000000 2.712932 7.006726 3.513320 3.381214 4.250169 1.996609 10.480123 6.240273 1.026210 4.593331 3.388183 4.877171 2.080192 2.681446 6.201528 5.382412 5.895493 3.900749 4.060286 7.599882 6.235630 7.062805 8.214759 7.616444 8.300113 7.015974 9.311287 8.181907 9.255380 4.739870 6.826422 8.304903 5.959964 0.000000 4.206046 6.271523 1.726550 4.674144 5.702191 3.789341 11.133589 6.198318 1.037936 4.026334 2.590861 4.833760 2.034566 3.361303 4.931438 3.865978 5.018996 2.426644 4.537195 6.251024 4.519800 7.295115 6.665154 5.921724 8.505189 7.490309 9.681788 8.801278 9.812205 5.480643 6.522069 7.093222 4.155445 1.824198 0.000000 10.436117 4.881378 6.137903 10.756763 11.335328 10.894048 12.569073 7.363390 8.288895 5.966087 6.262855 7.189508 7.683003 8.598489 3.442206 3.928336 4.675435 5.411277 8.427665 2.172236 3.440633 8.647030 1.095194 2.184080 9.097962 9.644080 10.414687 10.902670 11.255042 9.371505 6.525934 2.529256 4.360507 9.309823 7.753318 0.000000 10.074380 6.140715 4.873929 10.377757 11.235758 10.180415 13.820120 8.275190 7.379980 6.261743 5.965332 7.681055 7.186032 8.400585 3.926806 3.441925 5.404370 4.676899 8.637480 3.439826 2.172462 9.665929 2.184017 1.095228 10.378326 10.500872 11.751864 11.866100 12.441708 9.696204 7.669240 4.359663 2.529798 8.361949 6.600438 2.512922 0.000000 7.220373 3.893676 8.527949 7.866664 6.752756 8.567630 4.567231 2.642678 8.095806 4.862944 6.211013 3.915812 6.752825 6.017329 6.174142 7.272673 4.805555 7.320149 4.695406 6.630313 8.563791 2.179387 8.017219 8.889021 1.095303 3.439445 2.168942 3.917048 3.432269 4.493999 2.570598 6.047559 9.414910 8.592116 8.633526 8.547021 9.955771 0.000000 4.469625 5.026169 7.283003 4.210055 4.258422 6.068258 4.637584 2.762566 6.035892 4.212778 5.009544 2.960774 4.871290 3.797687 6.429738 6.964398 5.086496 6.375866 2.716752 7.437534 8.339678 2.188791 8.726497 9.126508 3.445691 1.094318 3.922489 2.163643 3.431414 2.288957 3.668504 7.326827 8.883183 6.289761 6.803554 9.549727 10.189828 4.351799 0.000000 2.365291 8.315089 6.770430 1.002049 3.089083 2.981226 8.749002 6.571885 4.425194 6.177137 5.673013 5.619399 4.422457 3.666774 8.403606 8.039141 7.591089 6.728750 4.364827 9.769307 9.138444 6.670166 10.678830 10.394810 7.958788 5.858683 8.474285 6.532493 7.835097 4.284212 7.489819 10.188189 9.091881 3.875722 5.335967 11.724479 11.264288 8.692856 4.946621 0.000000 8.390363 6.262842 10.736162 8.856971 7.535292 9.872097 2.593454 4.618554 9.942757 7.049942 8.334996 5.860116 8.627788 7.615039 8.576081 9.647642 7.166280 9.573373 6.251212 9.030646 10.972167 3.457737 10.424996 11.321023 2.182668 3.922976 1.093538 3.436297 2.167822 5.658390 4.827285 8.390515 11.799668 10.278434 10.620839 10.913778 12.392392 2.517524 5.015609 9.517808 0.000000 6.125828 7.009486 9.738407 5.813022 5.349098 7.741735 2.750978 4.665158 8.303408 6.586976 7.445111 5.235953 7.204657 5.966524 8.740851 9.390211 7.335997 8.837566 4.893915 9.624711 10.772232 3.446680 10.965209 11.488250 3.919023 2.170795 3.450175 1.097355 2.187803 4.077523 5.475496 9.345921 11.350421 8.396379 9.149986 11.705094 12.561281 5.014309 2.481109 6.241503 4.344461 0.000000 8.150623 8.351339 11.795630 8.076406 7.101111 9.731232 0.989303 6.131063 10.431895 8.393975 9.414636 7.008638 9.275865 8.007898 10.397345 11.223073 8.943478 10.807829 6.823205 11.116178 12.612202 4.719381 12.505986 13.198901 4.421788 3.947848 3.244943 2.550125 1.988057 5.932477 6.764675 10.656055 13.284155 10.523854 11.280526 13.136650 14.285566 5.378300 4.661697 8.444821 3.566791 2.400113 0.000000 C20H14N2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.2887999999997 AuxInfo=1/0/N:23,24,20,21,25,26,27,28,19,22,29,15,16,12,14,10,11,13,17,18,9,8,7,2,3,4,5,6,1/E:(5,6)(7,8)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,28.1/rA:43SO1O1OO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s10;s8s10;s9s11;s1s13;;s15;s2s10s15;s3s11s16;s12s14;s15;s16;s8;s20;s21s23;s22;s22;s25;s26;s7s27s28;s19;s8;s20;s21;s9;s9;s23;s24;s25;s26;s4;s27;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1862282 0.1076994 0.0704597 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= 21321 NPrTT= 110396 LenC2= 16992 LenP2D= 51971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.13D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 310 310 310 310 310 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1726.79318989111 -1726.73715829768 0.056031593432 -1721.47672069562 5.260437602063 -1726.86767801686 -5.390957321239 -1726.94082708542 -0.073149068560 -1727.47100566469 -0.530178579269 -1727.51832553411 -0.047319869424 -1727.57960277043 -0.061277236316 -1727.59414860020 -0.014545829778 -1727.59559618218 -0.001447581972 -1727.59643833318 -0.000842151005 -1727.59655948914 -0.000121155962 -1727.59658484937 -0.000025360228 -1727.59661543316 -0.000030583789 -1727.59665597504 -0.000040541880 -1727.59665843077 -0.000002455727 -1727.59665613073 0.000002300039 -1727.59665270300 0.000003427729 -1727.59664724174 0.000005461263 -1727.59664342102 0.000003820722 -1727.59669992014 -0.000056499127 -1727.59671209447 -0.000012174330 -1727.59672750208 -0.000015407608 -1727.59675706323 -0.000029561151 -1727.59672387795 0.000033185283 -1727.59672513287 -0.000001254921 -1727.59672475475 0.000000378113 -1727.59674839132 -0.000023636567 -1727.59680177532 -0.000053383996 -1727.59681276785 -0.000010992529 -1727.59685695243 -0.000044184586 -1727.59688124717 -0.000024294735 -1727.59688948597 -0.000008238807 -1727.59688536896 0.000004117013 -1727.59687869839 0.000006670575 -1727.59673394899 0.000144749391 -1727.59675293870 -0.000018989704 -1727.59674748431 0.000005454387 -1727.59675295475 -0.000005470440 -1727.59675322782 -0.000000273065 -1727.59675323874 -0.000000010925 -1727.59675323982 -0.000000001075 -1727.59675324024 -0.000000000421 -1727.59675324033 -0.000000000094 -1727.59675324047 -0.000000000142 -1727.59675324 45 1.720359183079e+03 -9.616147513725e+03 3.385059709661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341908 IEndB= 341908 NGot= 939524096 MDV= 939305431 LenX= 939305431 LenY= 939198714 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523336 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= 680000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 7.61D+03 7.78D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 2.20D+03 5.21D+00. 129 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 7.22D+00 1.61D-01. 129 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 6.93D-03 5.04D-03. 117 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 2.48D-06 1.11D-04. 32 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 3.20D-10 1.64D-06. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 6.30D-14 2.24D-08. 1 vectors produced by pass 7 Test12= 2.33D-14 1.00D-09 XBig12= 4.62D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 669 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 605.641 18.579 367.874 -1.372 16.001 140.155 1663.406 78.445 872.360 -24.392 42.502 291.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8768.800S Wed Oct 4 17:55:46 2017 -88.33985 -18.81855 -18.80736 -18.80398 -18.80385 -18.76728 -18.76295 -14.04346 -14.02572 -10.00292 -9.99996 -9.99891 -9.99037 -9.99009 -9.98449 -9.96512 -9.95881 -9.95008 -9.94891 -9.93666 -9.93619 -9.92943 -9.92880 -9.92850 -9.92822 -9.92617 -9.92411 -9.92355 -9.92210 -7.93018 -5.94983 -5.94879 -5.94735 -1.02192 -0.98536 -0.95791 -0.95362 -0.93427 -0.92039 -0.89436 -0.87538 -0.81292 -0.80223 -0.78704 -0.76099 -0.72141 -0.70692 -0.70193 -0.70044 -0.68196 -0.66802 -0.63175 -0.61160 -0.59724 -0.58569 -0.58035 -0.55768 -0.53816 -0.52972 -0.51967 -0.51220 -0.50267 -0.49646 -0.48875 -0.47560 -0.46671 -0.45167 -0.44993 -0.43503 -0.43383 -0.42551 -0.41958 -0.41286 -0.40927 -0.40111 -0.39855 -0.39518 -0.39067 -0.38377 -0.38076 -0.37557 -0.37400 -0.37332 -0.36788 -0.36059 -0.34598 -0.33565 -0.33279 -0.32731 -0.31723 -0.31394 -0.31133 -0.30266 -0.29400 -0.28546 -0.27868 -0.27106 -0.26579 -0.26320 -0.24830 -0.24743 -0.24499 -0.23181 -0.22191 -0.21499 -0.18200 -0.14960 -0.13397 -0.09646 -0.08770 -0.06219 -0.05889 -0.05205 -0.03457 -0.02324 -0.01101 0.00162 0.00489 0.01980 0.03523 0.07040 0.07416 0.08415 0.09506 0.09808 0.11215 0.11457 0.11931 0.12525 0.12642 0.13260 0.13826 0.13870 0.14776 0.14923 0.15490 0.16032 0.17136 0.17970 0.18600 0.19192 0.19489 0.19681 0.20292 0.21102 0.22021 0.22720 0.23485 0.24330 0.25140 0.25616 0.26087 0.26109 0.26414 0.26749 0.27603 0.27722 0.28550 0.28932 0.29072 0.29597 0.30597 0.30935 0.31674 0.32385 0.32862 0.33074 0.33393 0.34107 0.34188 0.34500 0.34632 0.35123 0.35361 0.35801 0.36041 0.36512 0.37136 0.37357 0.37607 0.38194 0.38331 0.38836 0.39161 0.39223 0.39648 0.40269 0.40718 0.41320 0.42088 0.42334 0.42614 0.43188 0.44642 0.45417 0.46160 0.46543 0.47077 0.48051 0.48139 0.48460 0.49295 0.49888 0.51133 0.51484 0.52220 0.53631 0.54215 0.54763 0.55407 0.56191 0.57080 0.57835 0.58846 0.59030 0.59741 0.60651 0.60989 0.61817 0.62019 0.62511 0.62921 0.64174 0.65025 0.66383 0.66501 0.68248 0.69051 0.69938 0.70993 0.71464 0.72730 0.72991 0.74175 0.75805 0.77328 0.78245 0.79346 0.80413 0.81631 0.82550 0.83616 0.84236 0.84781 0.86374 0.87816 0.88849 0.89341 0.90244 0.90828 0.92968 0.93469 0.93718 0.95217 0.96005 0.97776 0.98443 0.99837 1.01333 1.02544 1.03089 1.04445 1.05070 1.05991 1.07112 1.08026 1.08766 1.10472 1.12805 1.14448 1.15446 1.15869 1.18154 1.18447 1.20882 1.21418 1.24143 1.24705 1.27389 1.28681 1.32035 1.33163 1.36040 1.38879 1.41868 1.44128 1.44836 1.47778 1.53277 1.59223 1.66436 1.71517 1.73972 4.99649 5.03997 5.08264 7.32126 22.22198 22.28485 22.42698 22.49346 22.50321 22.55219 22.55915 22.56923 22.57817 22.60215 22.62295 22.64549 22.67360 22.69580 22.71352 22.71429 22.73036 22.75351 22.77597 22.78671 31.49297 31.54208 41.34235 41.39940 41.43559 41.50465 41.53372 41.56510 191.55870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O O 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 0.973963 -0.310526 -0.297709 -0.560414 -0.483080 -0.513764 -0.426197 -0.488395 -0.663822 0.085781 0.194270 0.308962 0.393031 -0.378264 0.294000 0.280038 -0.131243 -0.167933 -0.436241 -0.384696 -0.381916 0.437106 -0.227882 -0.228435 -0.403218 -0.349025 -0.321808 -0.379146 0.283979 0.329406 0.381182 0.293097 0.294579 0.357849 0.392230 0.239124 0.239377 0.254406 0.273268 0.384734 0.257520 0.227374 0.358438 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O O O O O N N C C C C C C C C C C C C C C C C C C C C 0.973963 -0.310526 -0.297709 -0.175680 -0.483080 -0.513764 -0.067759 -0.107213 0.086257 0.085781 0.194270 0.308962 0.393031 -0.378264 0.294000 0.280038 -0.131243 -0.167933 -0.106835 -0.091599 -0.087337 0.437106 0.011242 0.010942 -0.148811 -0.075756 -0.064288 -0.151772 0.283979 0.00000 2.76664362e-01 -5.88910905e-01 9.83889694e-01 6.05641240e+02 1.85786497e+01 3.67873978e+02 -1.37184854e+00 1.60005710e+01 1.40154782e+02 -0.0007 0.0009 0.0011 1.8651 4.9281 6.5525 24.6743 30.2313 31.7338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6730 30.2115 31.7114 42.4006 58.2023 82.0185 97.7794 117.3585 132.1663 141.5973 150.2764 173.7143 177.7387 193.6764 204.6993 226.6285 231.8171 259.4334 278.8859 292.2022 318.0702 327.0457 354.4743 362.9037 366.1382 381.3374 394.9283 397.0936 409.7440 416.6902 422.2099 430.4472 447.6552 456.1001 473.1950 498.7835 512.9492 515.2417 525.5166 546.2986 578.4844 624.8728 632.0810 652.4981 656.2624 671.6892 702.6091 707.8288 713.8364 736.0394 766.3488 774.4966 789.6720 804.1098 807.7166 819.5603 824.8237 837.3913 868.5736 874.8202 877.9009 885.0438 908.2698 913.6161 934.7864 949.1530 952.6590 959.9211 980.5770 997.6733 998.8206 1014.3016 1023.3763 1042.4686 1053.6666 1089.0575 1106.1878 1138.3530 1144.5253 1169.6199 1178.7113 1182.3267 1234.9558 1246.5235 1255.3701 1274.6788 1292.9410 1311.3738 1325.2784 1349.7845 1367.0264 1383.9429 1388.2586 1406.6017 1423.1144 1432.2936 1451.1846 1456.8450 1474.9198 1504.0995 1509.4957 1526.6024 1567.3150 1581.8500 1592.9454 1603.6380 1608.4815 1623.7169 1636.6026 2995.5378 3122.4080 3136.8314 3145.6249 3152.3961 3153.8751 3160.2985 3167.6870 3174.9595 3177.8601 3214.2687 3472.8501 3476.1677 3583.2110 7.0834 6.0573 7.4642 8.0399 4.6881 7.1078 6.0375 7.4476 6.5802 6.4868 6.2269 7.1905 2.7273 3.9976 9.8165 6.9766 4.3018 3.4066 5.8189 5.1324 8.3899 8.3830 5.3644 1.1432 5.9379 6.8442 5.7336 10.7216 4.1245 3.6112 7.0957 4.1364 6.1729 10.3735 7.5735 6.6788 3.5175 4.0091 6.2578 9.0154 5.8851 5.2385 6.5877 6.1840 6.5748 2.6883 5.0602 3.6991 1.6459 2.4025 6.3469 4.2787 4.2016 1.3999 1.9174 8.2640 2.7467 2.1844 1.5000 7.0479 1.8292 2.8701 1.5877 1.4985 2.0495 4.9656 1.5874 1.3501 6.2526 1.3890 2.7413 1.3637 2.7239 1.1563 2.2258 2.4405 1.4267 2.3468 1.3272 1.2154 1.8023 1.1410 2.2688 1.6001 2.8327 2.3488 1.8920 2.9153 1.7025 3.7415 4.2854 10.1784 5.3303 9.3326 3.7029 3.7558 2.9500 4.4538 3.1215 2.8582 6.9515 6.1802 2.9472 2.4433 2.3016 3.0822 5.8321 6.1921 6.1239 1.0834 1.0895 1.0865 1.0900 1.0920 1.0909 1.0942 1.0944 1.0995 1.0962 1.0595 1.0798 1.0819 1.0661 0.0025 0.0033 0.0044 0.0085 0.0094 0.0282 0.0340 0.0604 0.0677 0.0766 0.0829 0.1278 0.0508 0.0883 0.2423 0.2111 0.1362 0.1351 0.2667 0.2582 0.5001 0.5283 0.3971 0.0887 0.4690 0.5864 0.5269 0.9961 0.4080 0.3694 0.7452 0.4516 0.7288 1.2714 0.9991 0.9790 0.5453 0.6271 1.0182 1.5852 1.1603 1.2051 1.5507 1.5512 1.6684 0.7146 1.4718 1.0919 0.4941 0.7669 2.1962 1.5122 1.5437 0.5333 0.7370 3.2704 1.1010 0.9025 0.6667 3.1780 0.8306 1.3246 0.7717 0.7370 1.0552 2.6357 0.8488 0.7330 3.5422 0.8146 1.6113 0.8266 1.6808 0.7404 1.4560 1.7054 1.0286 1.7917 1.0243 0.9796 1.4754 0.9398 2.0387 1.4648 2.6303 2.2485 1.8635 2.9538 1.7617 4.0163 4.7184 11.4860 6.0526 10.8792 4.4185 4.5395 3.6603 5.5693 4.0008 3.8098 9.3324 8.4860 4.2656 3.6020 3.4409 4.6701 8.8901 9.6185 9.6642 5.7280 6.2581 6.2988 6.3544 6.3937 6.3933 6.4385 6.4701 6.5298 6.5223 6.4492 7.6731 7.7023 8.0648 0.5503 0.7755 0.2077 0.3617 1.4084 2.2582 0.6453 0.3912 0.1922 3.6852 0.2209 4.5732 25.6848 4.8156 2.0794 0.6035 9.3598 29.4542 3.5432 33.7244 13.9542 2.0018 14.7119 128.8645 9.7425 14.0265 3.0069 19.3322 21.9775 14.0064 39.1871 2.1747 4.4501 9.2301 36.5304 12.0524 30.8571 23.5944 13.5905 160.9672 20.4035 7.8208 0.8560 11.1129 10.3401 23.9743 15.0708 7.9046 66.8564 14.5650 7.3920 19.8003 3.8435 23.3286 44.6696 45.3354 73.2401 11.7601 73.0138 32.1824 71.6478 74.5336 63.0001 8.2815 0.3623 78.7462 5.1353 1.4611 9.0335 5.0662 7.3620 0.0575 33.9426 86.5797 5.8774 4.6650 89.3791 58.6717 355.3692 12.3457 8.2826 16.5743 21.4572 16.1683 57.8632 83.9115 45.4107 489.9840 190.9187 141.6324 7.3197 2.8006 35.8787 43.8909 65.8575 17.3200 6.8757 23.4758 18.5460 283.2465 96.8208 393.2304 5.4655 144.4956 53.3227 37.4881 7.0310 113.1058 65.6593 31.6973 25.7827 3.8536 4.2463 9.3676 15.7129 7.2291 1.1231 35.0074 6.8481 42.8473 182.5036 64.5389 102.1616 16 8 8 8 8 8 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 -0.01 0.02 0.06 0.02 0.00 0.17 -0.01 0.00 -0.14 -0.23 0.13 0.07 0.06 -0.01 0.23 0.03 -0.02 -0.11 0.03 -0.07 -0.24 0.01 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