Gaussian 09 GINC-KIMIK2079 CBGUSER 000178852 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.2356999999997 0 1 AuxInfo=1/0/N:26,23,27,25,24,21,22,18,19,16,17,13,12,14,10,9,8,11,7,15,20,6,5,3,4,2,1/E:(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s12;s1s3s8;s10;s10;s13;s14s18;s2s4s11;s16;s17;s14;s21s22;s1;s25;s2;s12;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17193.inp" -scrdir="/scratch/" chk=000178852.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000178852 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 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 0 1 1 1 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 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 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 21 21 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 15 25 20 27 15 20 6 7 9 11 8 10 11 15 12 13 16 17 20 14 28 18 29 19 23 21 30 22 31 19 32 33 24 34 24 35 36 37 38 39 26 40 41 42 43 44 45 46 47 1.3759 1.4316 1.3751 1.4317 1.2499 1.2485 1.3439 1.3665 1.396 1.3358 1.3762 1.4427 1.4078 1.4339 1.3883 1.3883 1.3949 1.3948 1.436 1.3949 1.0693 1.395 1.0868 1.3948 1.4914 1.395 1.0874 1.3948 1.0882 1.3948 1.0862 1.0868 1.3948 1.086 1.395 1.086 1.0945 1.0954 1.0952 1.086 1.5139 1.0953 1.0953 1.0935 1.0949 1.0951 1.094 1.094 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 15 20 6 6 7 5 5 5 8 7 7 11 5 5 12 7 7 16 6 6 8 9 9 14 9 9 18 12 12 19 1 1 3 10 10 21 10 10 22 13 13 19 14 14 18 2 2 4 16 16 24 17 17 24 14 14 14 36 36 37 21 21 22 1 1 1 26 26 40 25 25 25 42 42 43 2 2 2 45 45 46 1 2 5 5 5 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 27 7 9 9 11 8 10 10 11 15 15 12 13 13 16 17 17 8 20 20 14 28 28 18 29 29 19 23 23 3 8 8 21 30 30 22 31 31 19 32 32 18 33 33 4 11 11 24 34 34 24 35 35 36 37 38 37 38 38 22 39 39 26 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.6615 117.5759 113.9784 119.4514 126.5702 103.1247 105.5731 124.1607 130.2662 104.623 126.1719 129.2051 119.5543 119.5089 120.9368 120.0381 119.9629 119.999 112.7008 119.4819 127.8173 119.5334 125.0998 114.2287 119.5342 122.2147 118.2474 119.9946 120.0287 119.9767 122.4177 112.3677 125.2146 120.0002 120.9066 119.0932 120.0089 121.0603 118.9171 119.9935 120.0139 119.9924 120.0075 120.7728 119.2197 122.5869 112.2854 125.1276 119.9958 120.0016 120.0026 119.9922 120.0085 119.9987 110.0961 110.7335 111.5498 108.9076 108.3988 107.0537 120.0039 119.9986 119.9975 109.009 109.3235 109.3111 109.8889 109.8826 109.4091 110.9678 110.6158 110.5573 108.9065 108.8272 106.8522 110.0942 110.0961 108.1803 110.6789 108.8684 108.8658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 15 15 15 27 27 20 20 20 7 9 6 6 9 9 6 6 7 7 5 5 5 5 10 10 5 5 8 8 7 7 15 15 7 7 11 11 5 5 13 13 5 5 12 12 7 7 17 17 7 7 16 16 6 6 8 8 9 9 28 28 9 9 29 29 12 12 23 23 12 12 12 19 19 19 10 10 30 30 10 10 31 31 13 13 32 32 16 16 34 34 17 17 35 35 1 1 1 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 15 15 25 25 25 20 20 27 27 27 6 6 7 7 7 7 9 9 9 9 11 11 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 23 23 23 23 23 23 21 21 21 21 22 22 22 22 19 19 19 19 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 3 8 26 40 41 4 11 45 46 47 11 11 8 10 8 10 12 13 12 13 8 20 11 15 11 15 16 17 16 17 6 20 6 20 1 3 1 3 14 28 14 28 18 29 18 29 21 30 21 30 22 31 22 31 2 4 2 4 19 23 19 23 19 32 19 32 18 33 18 33 36 37 38 36 37 38 24 34 24 34 24 35 24 35 14 33 14 33 22 39 22 39 21 39 21 39 42 43 44 42 43 44 42 43 44 0.0093 -179.9508 179.9935 -59.8673 59.8696 -0.0042 -179.9431 61.144 -61.1486 179.9987 -0.0001 -179.9988 -0.0098 179.9684 179.9888 -0.0329 149.9649 -29.9957 -30.0337 150.0058 0.0101 179.9747 0.0147 -179.9919 -179.9617 0.0317 -89.9824 90.0748 89.9902 -89.9527 -0.0162 -179.9771 179.9907 0.0298 -30.0522 149.9891 149.9395 -30.0192 -179.9448 -12.8684 0.0151 167.0916 179.9528 -0.7613 -0.0071 179.2787 -179.95 0.035 -0.0072 179.9778 179.9483 1.3086 0.0054 -178.6342 -0.0164 -179.9535 179.9422 0.0051 -0.014 179.9959 -168.4388 11.5711 -0.0019 179.8625 -179.316 0.5484 0.0051 179.9309 179.9952 -0.079 -79.4361 41.0574 160.1769 100.5738 -138.9327 -19.8132 0.0048 179.9514 -179.9805 -0.0339 -0.0012 -179.7179 178.6675 -1.0492 0.0029 -179.924 -179.8616 0.2115 -0.0006 179.9234 -179.9472 -0.0232 -0.0012 -179.9252 179.7155 -0.2085 -179.64 -58.6488 59.508 60.5702 -178.4386 -60.2818 -59.8692 61.1221 179.2788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17425 LenP2D= 53793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.82D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00227 0.00573 0.00628 0.00872 0.01080 0.01252 0.01422 0.01635 0.01857 0.01980 0.02042 0.02065 0.02076 0.02133 0.02144 0.02151 0.02156 0.02157 0.02158 0.02161 0.02161 0.02169 0.02169 0.02193 0.02206 0.02223 0.02238 0.02261 0.02386 0.02449 0.02801 0.04140 0.04565 0.05498 0.05659 0.05722 0.05808 0.05875 0.06276 0.07188 0.07277 0.10209 0.10755 0.11255 0.13397 0.15098 0.15738 0.15774 0.15899 0.15980 0.15987 0.15996 0.15999 0.16001 0.16001 0.16002 0.16003 0.16010 0.16014 0.16032 0.16058 0.16068 0.16162 0.19228 0.21881 0.21972 0.22013 0.22074 0.22902 0.23401 0.23467 0.23801 0.24596 0.24914 0.24942 0.25023 0.25095 0.25127 0.25668 0.25863 0.26520 0.28078 0.30592 0.30926 0.33346 0.33591 0.34102 0.34186 0.34206 0.34221 0.34227 0.34247 0.34303 0.34359 0.34370 0.34448 0.34494 0.35093 0.35163 0.35186 0.35244 0.35266 0.35281 0.35285 0.35295 0.37025 0.37957 0.38924 0.39760 0.40438 0.40964 0.42165 0.42267 0.42637 0.42678 0.43057 0.44091 0.45991 0.46383 0.46425 0.46487 0.46563 0.46787 0.47012 0.47445 0.48209 0.48597 0.51578 0.53148 0.57390 0.61422 0.64713 0.81848 0.83135 RFO step: Lambda=-2.66538319D-07. 1 2 3 0.00180188 0.00000319 0.00000000 0.00000229 0.00000015 0.00000015 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 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.62660 2.82556 2.63178 2.80104 2.37693 2.37151 2.63422 2.65251 2.72582 2.57897 2.67251 2.79637 2.71349 2.79794 2.66807 2.67250 2.69001 2.68460 2.80428 2.67763 2.06836 2.66293 2.06549 2.67926 2.87010 2.66391 2.06962 2.66822 2.06597 2.67284 2.06980 2.07156 2.67511 2.07013 2.67095 2.06984 2.09121 2.08869 2.08499 2.07065 2.88129 2.08851 2.08739 2.08891 2.08466 2.08546 2.08468 2.08473 2.07611 2.02372 2.00706 1.96771 2.04724 2.26564 1.82169 1.83782 2.16273 2.27488 1.84923 2.21780 2.21471 2.10467 2.06586 2.11206 2.10015 2.10415 2.07860 1.94821 2.11201 2.21762 2.09972 2.09457 2.08889 2.07239 2.08566 2.12504 2.07030 2.09680 2.11593 2.15121 1.93272 2.19925 2.10184 2.09113 2.09013 2.09804 2.08409 2.10090 2.10440 2.08595 2.09284 2.10715 2.08453 2.09148 2.15381 1.94868 2.18062 2.09803 2.08786 2.09727 2.10206 2.08424 2.09687 1.93975 1.94349 1.94453 1.86950 1.87787 1.88543 2.08769 2.09663 2.09883 1.85905 1.88936 1.88488 1.96885 1.96544 1.89294 1.91692 1.92765 1.93732 1.89401 1.89160 1.89537 1.92505 1.92486 1.82559 1.90461 1.94134 1.94162 0.14896 -2.99466 3.02952 -1.13189 0.91425 0.04323 -3.08593 1.04824 -1.05676 3.13722 -0.00032 -3.07221 -0.00854 3.01172 3.05240 -0.21053 2.43170 -0.67297 -0.62617 2.55234 0.00925 3.04745 0.01335 3.10012 -2.99607 0.09069 -0.78037 2.38676 2.20745 -0.90860 -0.01464 -3.04515 -3.10153 0.15114 -2.32345 0.81604 0.75221 -2.39148 -3.13193 0.00443 -0.02824 3.10812 3.12451 -0.00206 0.01999 -3.10657 -3.12833 -0.00099 -0.01190 3.11544 3.13055 0.00760 0.01418 -3.10877 0.54820 -2.58073 -2.71392 0.44034 0.01408 3.13749 -3.12230 0.00112 0.00189 3.14046 3.12810 -0.01652 0.00761 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-0.00003 -0.00003 -0.00005 -0.00005 0.00007 -0.00003 -0.00012 -0.00023 0.00011 0.00011 0.00010 0.00010 -0.00001 0.00020 -0.00002 0.00020 -0.00001 -0.00022 0.00010 -0.00011 -0.00004 -0.00008 -0.00003 0.00000 -0.00003 0.00002 0.00013 0.00009 0.00014 -0.00023 -0.00013 0.00022 -0.00017 0.00005 0.00004 -0.00026 0.00019 -0.00005 0.00009 -0.00037 0.00013 0.00017 0.00008 0.00004 0.00003 0.00002 0.00001 -0.00008 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00008 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00003 0.00001 0.00004 0.00004 0.00001 0.00020 -0.00003 0.00009 0.00018 -0.00021 -0.00008 -0.00001 0.00010 -0.00011 0.00001 0.00001 -0.00004 -0.00008 0.00003 0.00006 -0.00013 0.00009 0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00011 0.00014 -0.00005 -0.00006 0.00011 -0.00002 -0.00003 0.00005 0.00006 -0.00001 -0.00005 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00006 -0.00001 0.00006 0.00001 0.00004 -0.00005 -0.00002 0.00000 0.00003 -0.00007 0.00004 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00005 0.00003 0.00011 -0.00006 0.00013 -0.00013 -0.00002 -0.00001 -0.00016 0.00000 0.00004 0.00007 -0.00005 0.00009 0.00015 0.00008 0.00006 -0.00018 -0.00004 -0.00005 0.00043 0.00045 -0.00492 -0.00505 -0.00502 0.00005 0.00010 -0.00154 -0.00146 -0.00148 0.00018 -0.00059 -0.00048 -0.00061 0.00043 0.00030 0.00046 0.00039 -0.00048 -0.00055 0.00020 0.00013 0.00057 0.00022 0.00069 0.00034 0.00107 0.00080 0.00092 0.00064 -0.00050 -0.00042 -0.00015 -0.00008 0.00306 0.00309 0.00264 0.00267 0.00009 0.00033 0.00016 0.00040 0.00004 0.00011 -0.00002 0.00005 -0.00030 -0.00022 -0.00002 0.00005 0.00030 0.00050 0.00003 0.00023 -0.00300 -0.00294 -0.00308 -0.00302 -0.00015 -0.00018 -0.00038 -0.00042 -0.00013 -0.00017 -0.00020 -0.00024 -0.00001 0.00002 0.00004 0.00006 0.00146 0.00140 0.00147 0.00142 0.00136 0.00143 -0.00005 -0.00004 -0.00012 -0.00011 0.00003 -0.00009 -0.00017 -0.00028 0.00014 0.00012 0.00018 0.00015 0.00011 0.00014 0.00010 0.00012 -0.00010 -0.00013 0.00002 -0.00001 -0.00024 -0.00024 -0.00010 -0.00015 -0.00016 -0.00002 -0.00003 -0.00003 0.00011 2.62638 2.82543 2.63200 2.80087 2.37698 2.37155 2.63396 2.65269 2.72577 2.57906 2.67213 2.79650 2.71365 2.79803 2.66810 2.67253 2.69003 2.68461 2.80421 2.67765 2.06840 2.66292 2.06551 2.67927 2.87013 2.66391 2.06962 2.66830 2.06600 2.67286 2.06981 2.07157 2.67513 2.07015 2.67094 2.06984 2.09121 2.08871 2.08498 2.07066 2.88133 2.08854 2.08743 2.08894 2.08463 2.08547 2.08472 2.08477 2.07613 2.02392 2.00703 1.96780 2.04742 2.26543 1.82161 1.83782 2.16283 2.27477 1.84924 2.21782 2.21467 2.10458 2.06588 2.11212 2.10003 2.10424 2.07864 1.94819 2.11202 2.21762 2.09969 2.09446 2.08903 2.07234 2.08559 2.12515 2.07029 2.09677 2.11598 2.15127 1.93271 2.19921 2.10181 2.09111 2.09018 2.09802 2.08407 2.10094 2.10442 2.08594 2.09283 2.10718 2.08451 2.09146 2.15375 1.94867 2.18069 2.09804 2.08790 2.09723 2.10204 2.08423 2.09690 1.93969 1.94353 1.94456 1.86947 1.87788 1.88545 2.08772 2.09658 2.09886 1.85915 1.88930 1.88501 1.96872 1.96542 1.89293 1.91676 1.92766 1.93736 1.89408 1.89155 1.89546 1.92520 1.92494 1.82564 1.90442 1.94130 1.94157 0.14939 -2.99421 3.02460 -1.13694 0.90923 0.04327 -3.08583 1.04670 -1.05822 3.13574 -0.00014 -3.07280 -0.00902 3.01111 3.05283 -0.21023 2.43217 -0.67258 -0.62665 2.55179 0.00945 3.04758 0.01392 3.10034 -2.99539 0.09103 -0.77929 2.38756 2.20837 -0.90796 -0.01514 -3.04558 -3.10169 0.15106 -2.32039 0.81913 0.75486 -2.38881 -3.13184 0.00476 -0.02808 3.10852 3.12455 -0.00195 0.01997 -3.10653 -3.12862 -0.00121 -0.01192 3.11549 3.13086 0.00810 0.01422 -3.10854 0.54520 -2.58367 -2.71700 0.43731 0.01393 3.13731 -3.12268 0.00069 0.00176 3.14029 3.12790 -0.01675 0.00761 3.14084 -3.11556 0.01768 -1.19696 0.88582 2.99215 1.92593 -2.27448 -0.16815 0.00070 3.13485 -3.12672 0.00743 -0.00535 -3.14138 3.11722 -0.01881 -0.01557 3.13441 3.12910 -0.00411 0.00831 -3.14156 -3.12580 0.00752 -0.00600 -3.13930 3.12999 -0.00332 3.14145 -1.05335 1.05008 1.07113 -3.12366 -1.02024 -1.07853 1.00985 3.11328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000026 0.008181 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.665750e-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 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 21 21 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 15 25 20 27 15 20 6 7 9 11 8 10 11 15 12 13 16 17 20 14 28 18 29 19 23 21 30 22 31 19 32 33 24 34 24 35 36 37 38 39 26 40 41 42 43 44 45 46 47 1.3899 1.4952 1.3927 1.4822 1.2578 1.2549 1.394 1.4036 1.4424 1.3647 1.4142 1.4798 1.4359 1.4806 1.4119 1.4142 1.4235 1.4206 1.484 1.4169 1.0945 1.4092 1.093 1.4178 1.5188 1.4097 1.0952 1.412 1.0933 1.4144 1.0953 1.0962 1.4156 1.0955 1.4134 1.0953 1.1066 1.1053 1.1033 1.0957 1.5247 1.1052 1.1046 1.1054 1.1032 1.1036 1.1032 1.1032 1.0986 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 15 20 6 6 7 5 5 5 8 7 7 11 5 5 12 7 7 16 6 6 8 9 9 14 9 9 18 12 12 19 1 1 3 10 10 21 10 10 22 13 13 19 14 14 18 2 2 4 16 16 24 17 17 24 14 14 14 36 36 37 21 21 22 1 1 1 26 26 40 25 25 25 42 42 43 2 2 2 45 45 46 1 2 5 5 5 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 27 7 9 9 11 8 10 10 11 15 15 12 13 13 16 17 17 8 20 20 14 28 28 18 29 29 19 23 23 3 8 8 21 30 30 22 31 31 19 32 32 18 33 33 4 11 11 24 34 34 24 35 35 36 37 38 37 38 38 22 39 39 26 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 115.9506 114.9958 112.7413 117.2983 129.8119 104.3752 105.2995 123.9154 130.3413 105.9531 127.0708 126.8934 120.5884 118.3649 121.0121 120.3299 120.5592 119.095 111.6242 121.0092 127.0606 120.3049 120.0098 119.6847 118.7392 119.4993 121.7557 118.6197 120.138 121.2339 123.2551 110.7369 126.0079 120.4268 119.8127 119.7554 120.2088 119.4098 120.3727 120.5733 119.5158 119.9107 120.7308 119.4346 119.8329 123.4043 111.6509 124.9406 120.2082 119.6255 120.1649 120.4394 119.4181 120.1417 111.1397 111.3538 111.4133 107.1146 107.5938 108.0274 119.6161 120.1282 120.254 106.5156 108.2526 107.9956 112.8071 112.6113 108.4572 109.8315 110.4463 111.0005 108.5188 108.3805 108.5967 110.2972 110.2862 104.5983 109.1259 111.2304 111.2464 -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 = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 15 15 15 27 27 20 20 20 7 9 6 6 9 9 6 6 7 7 5 5 5 5 10 10 5 5 8 8 7 7 15 15 7 7 11 11 5 5 13 13 5 5 12 12 7 7 17 17 7 7 16 16 6 6 8 8 9 9 28 28 9 9 29 29 12 12 23 23 12 12 12 19 19 19 10 10 30 30 10 10 31 31 13 13 32 32 16 16 34 34 17 17 35 35 1 1 1 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 15 15 25 25 25 20 20 27 27 27 6 6 7 7 7 7 9 9 9 9 11 11 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 23 23 23 23 23 23 21 21 21 21 22 22 22 22 19 19 19 19 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 3 8 26 40 41 4 11 45 46 47 11 11 8 10 8 10 12 13 12 13 8 20 11 15 11 15 16 17 16 17 6 20 6 20 1 3 1 3 14 28 14 28 18 29 18 29 21 30 21 30 22 31 22 31 2 4 2 4 19 23 19 23 19 32 19 32 18 33 18 33 36 37 38 36 37 38 24 34 24 34 24 35 24 35 14 33 14 33 22 39 22 39 21 39 21 39 42 43 44 42 43 44 42 43 8.5349 -171.5816 173.5788 -64.8526 52.3828 2.4768 -176.8109 60.0596 -60.5477 179.7494 -0.0183 -176.0247 -0.4894 172.5588 174.8895 -12.0624 139.3264 -38.5584 -35.8771 146.238 0.5298 174.6059 0.7651 177.6239 -171.6624 5.1963 -44.7116 136.7515 126.4777 -52.0591 -0.8387 -174.4745 -177.7048 8.6594 -133.124 46.7556 43.0987 -137.0217 -179.4465 0.2536 -1.6182 178.0819 179.0211 -0.118 1.1456 -177.9935 -179.24 -0.0565 -0.6818 178.5017 179.3674 0.4356 0.8126 -178.1192 31.4094 -147.8652 -155.496 25.2295 0.8067 179.7651 -178.8944 0.064 0.1083 179.9349 179.227 -0.9464 0.4362 179.956 -178.5103 1.0095 -68.664 50.6731 171.3532 110.2667 -130.3962 -9.7161 0.043 179.6158 -179.1409 0.4319 -0.3081 -179.9826 178.6133 -1.0612 -0.9004 179.5817 179.2736 -0.2442 0.47 -180.0059 -179.1005 0.4236 -0.338 -179.8615 179.3342 -0.1893 180.0053 -60.3385 60.1708 61.3802 -178.9636 -58.4543 -61.7939 57.8624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:26,23,27,25,24,21,22,18,19,16,17,13,12,14,10,9,8,11,7,15,20,6,5,3,4,2,1/E:(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s12;s1s3s8;s10;s10;s13;s14s18;s2s4s11;s16;s17;s14;s21s22;s1;s25;s2;s12;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.739697 0.000000 2.301967 4.560821 0.000000 4.333785 2.301940 2.650252 0.000000 4.125714 3.934731 4.536835 4.481130 0.000000 4.553362 2.617155 4.358724 3.560337 1.343884 0.000000 2.842083 4.481808 3.611648 4.306229 1.366508 2.272881 0.000000 2.334658 3.693463 2.384399 3.018977 2.184239 2.284200 1.376164 0.000000 5.268463 4.929262 5.897935 5.809824 1.396042 2.366405 2.467697 3.546873 0.000000 2.882875 5.923654 4.326073 5.576579 2.482487 3.643892 1.442700 2.557672 3.009255 0.000000 3.649501 2.334638 3.094000 2.384179 2.098936 1.335767 2.203156 1.407789 3.431991 3.628182 0.000000 5.590835 6.158381 6.470273 6.827401 2.405867 3.576448 2.957871 4.246190 1.388284 2.866391 4.465432 0.000000 6.367923 5.007145 6.884539 6.329436 2.405315 2.809125 3.651905 4.533502 1.388288 4.301240 4.075402 2.415851 0.000000 6.913247 7.247790 7.865106 8.128684 3.679416 4.730957 4.332739 5.624691 2.404666 4.112706 5.753972 1.394949 2.789699 0.000000 1.375854 4.532633 1.249906 3.079139 3.581160 3.674041 2.505847 1.433916 4.898801 3.155458 2.567091 5.428839 5.936808 6.814867 0.000000 3.136888 6.730701 5.064216 6.334581 3.345715 4.489399 2.457997 3.426914 3.666593 1.394873 4.487330 3.517421 4.742710 4.520100 3.832803 0.000000 3.592425 6.729428 4.812557 6.332881 3.345235 4.488818 2.456962 3.425502 3.666638 1.394752 4.486383 3.074734 5.041184 4.184844 3.830993 2.415874 0.000000 7.555529 6.298928 8.209315 7.715188 3.679076 4.181186 4.833242 5.844647 2.404693 5.215268 5.456851 2.789725 1.394964 2.415957 7.226069 5.527393 5.785599 0.000000 7.791348 7.307804 8.638385 8.516364 4.172610 4.972554 5.106551 6.300815 2.776568 5.138533 6.166445 2.415938 2.415918 1.394812 7.603431 5.433222 5.433368 1.394789 0.000000 4.436236 1.375055 3.201436 1.248547 3.472633 2.394676 3.609437 2.554032 4.723035 5.004468 1.436014 5.828471 5.143096 7.071756 3.194734 5.814731 5.813518 6.518460 7.366636 0.000000 3.995691 8.106335 6.084873 7.626620 4.610163 5.822736 3.736097 4.705288 4.713933 2.416061 5.837308 4.214966 5.779202 4.954409 4.913790 1.394952 2.789708 6.338701 5.979263 7.164632 0.000000 4.362407 8.105162 5.876961 7.625089 4.609733 5.822190 3.735332 4.704158 4.713912 2.415944 5.836472 3.853214 6.026524 4.650547 4.912281 2.789763 1.394814 6.565060 5.979389 7.163531 2.416073 0.000000 7.619511 8.578975 8.716939 9.293757 4.906145 6.042888 5.297915 6.629719 3.772195 4.738728 6.951122 2.500443 4.281059 1.491360 7.669429 5.071265 4.436117 3.781530 2.499671 8.306263 5.118814 4.490390 0.000000 4.534330 8.712464 6.439802 8.195833 5.126477 6.385523 4.232404 5.227965 5.158394 2.789705 6.406039 4.359244 6.349110 5.014375 5.372581 2.415948 2.415940 6.815596 6.234394 7.751344 1.394803 1.394983 4.839948 0.000000 1.431635 6.817396 2.718893 5.073747 5.550440 5.920314 4.255227 3.662958 6.686914 4.129978 4.906196 6.930828 7.797384 8.230648 2.402380 4.219423 4.603173 8.972538 9.163846 5.461791 4.762876 5.105908 8.823252 5.178585 0.000000 2.398577 8.056327 4.207196 6.458418 6.289343 6.875383 4.971203 4.718948 7.237317 4.455129 6.028094 7.308566 8.347937 8.487778 3.686909 4.119661 4.890524 9.397610 9.459907 6.740185 4.262171 5.011190 8.927184 4.715485 1.513854 0.000000 6.785499 1.431680 5.309067 2.718931 5.365873 4.047656 5.854177 4.935891 6.340753 7.288661 3.662951 7.574993 6.322636 8.635861 5.542283 8.074879 8.073090 7.561316 8.629741 2.400655 9.451752 9.450102 9.973255 10.068987 7.704082 9.014309 0.000000 5.212011 6.471059 6.121759 6.843710 2.722866 3.942701 2.838823 4.114884 2.185819 2.440725 4.584912 1.069273 3.405178 2.076887 5.116891 3.304056 2.207216 3.842653 3.335312 5.967346 3.845888 2.957246 2.609201 3.702000 6.462687 6.825958 7.880316 0.000000 6.504176 4.340384 6.813616 5.875213 2.671728 2.576378 3.956867 4.554009 2.171929 4.853012 3.827999 3.412188 1.086839 3.876130 5.955764 5.261537 5.741562 2.135936 3.388689 4.667903 6.421090 6.819946 5.367442 7.116413 7.921308 8.567148 5.567432 4.334039 0.000000 3.244447 6.464381 5.150154 6.124726 3.405611 4.377351 2.694158 3.467262 3.786002 2.164747 4.367111 3.961403 4.629103 4.923142 3.914847 1.087361 3.407305 5.474720 5.601408 5.602718 2.145529 3.877027 5.668081 3.395164 4.339890 4.242643 7.764231 4.005317 4.968824 0.000000 3.987706 6.464404 4.685914 6.116130 3.415055 4.383838 2.695626 3.461215 3.802622 2.166923 4.366309 3.257202 5.178883 4.382822 3.900522 3.408992 1.088169 5.951609 5.622661 5.599247 3.877578 2.144168 4.640064 3.394630 4.972003 5.499157 7.761851 2.310669 5.856426 4.318262 0.000000 8.446590 6.676609 9.030148 8.292561 4.556603 4.850008 5.766904 6.682041 3.390247 6.228525 6.149831 3.875883 2.154405 3.400173 8.079568 6.467496 6.858029 1.086160 2.154019 7.072707 7.287003 7.635729 4.652126 7.831824 9.866562 10.300369 7.830377 4.927530 2.452726 6.303024 7.021030 0.000000 8.823843 8.301329 9.718292 9.584398 5.259332 6.031517 6.174733 7.384384 3.863300 6.120356 7.243939 3.406001 3.395525 2.162822 8.676502 6.330747 6.333310 2.146285 1.086803 8.421784 6.734164 6.736580 2.719688 6.928210 10.179601 10.407739 9.590167 4.227277 4.273876 6.502844 6.528713 2.468293 0.000000 4.621802 8.824577 6.828340 8.330700 5.420497 6.593111 4.609897 5.513399 5.463606 3.400211 6.611458 5.021489 6.381425 5.612493 5.660044 2.154135 3.875713 6.856141 6.511106 7.897147 1.086005 3.400236 5.740930 2.154011 5.241110 4.486556 10.146353 4.781718 6.975820 2.466710 4.963553 7.725336 7.183836 0.000000 5.176127 8.822679 6.494493 8.327238 5.420713 6.592853 4.608861 5.511034 5.465340 3.400103 6.609978 4.477246 6.778095 5.132305 5.656135 3.875754 2.154078 7.227618 6.514308 7.894940 3.400172 1.085998 4.717186 2.154126 5.784430 5.696623 10.143457 3.482652 7.621059 4.963008 2.464220 8.305371 7.191119 4.297053 0.000000 7.989540 8.737869 8.881831 9.467711 5.251317 6.302603 5.650212 6.908860 4.203275 5.164987 7.189805 2.939691 4.769291 2.131628 7.929559 5.721534 4.631938 4.318470 3.089984 8.493186 5.794058 4.721175 1.094517 5.324272 9.169094 9.373104 10.097021 2.832312 5.837900 6.408930 4.594620 5.172916 3.263745 6.519556 4.740676 0.000000 7.114005 8.830894 8.418705 9.284914 4.987439 6.240747 5.097849 6.450179 4.044375 4.266771 6.986467 2.698954 4.780112 2.140279 7.337131 4.458995 3.861859 4.488474 3.318428 8.392714 4.274041 3.646769 1.095415 3.869824 8.223364 8.190039 10.250159 2.511292 5.848970 5.163976 4.236156 5.418489 3.635240 4.877320 3.870287 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0.81411 0.75445 0.51399 0.82155 0.86575 0.94094 0.17079 0.08028 0.09367 1.17414 0.81427 0.72449 0.72536 0.90815 0.92382 0.92712 0.19191 0.21454 0.22255 1.17439 0.81412 0.75594 0.52624 0.82330 0.87995 0.92018 0.20586 0.18111 -0.03394 1.17433 0.81424 0.74997 0.56799 0.88041 0.76397 0.97512 0.10558 0.02115 0.16169 1.17418 0.81433 0.72663 0.67668 0.92130 0.89523 0.92084 0.19267 0.15743 0.20402 1.17428 0.81435 0.75151 0.65225 0.78584 0.89462 0.98476 0.09046 0.16246 0.20112 0.52509 0.18025 0.51352 0.20157 0.51844 0.23157 0.51930 0.19548 0.51987 0.24373 0.52053 0.23595 0.51996 0.24309 0.52005 0.24277 0.51209 0.25023 0.51255 0.24943 0.51411 0.25833 0.52005 0.24111 0.51800 0.25929 0.51748 0.25582 0.51215 0.27409 0.51294 0.26439 0.51237 0.25615 0.51432 0.24654 0.51464 0.24964 0.51634 0.24871 5.6829 1.9731 1.0745 6.1109 -157.4273 -133.8529 -149.6802 5.3068 -7.9884 -1.5382 -10.4405 13.1339 -2.6934 5.3068 -7.9884 -1.5382 115.6029 -6.3402 -5.5732 -45.0667 -47.0537 19.5074 2.4776 3.0882 21.2004 -18.3689 -7212.0922 -5191.7418 -605.5339 78.0928 -96.1186 156.8627 -56.7279 15.8325 -7.7479 -1665.4305 -1303.6225 -1008.2803 -7.4215 50.4920 34.1409 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 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:26,23,27,25,24,21,22,18,19,16,17,13,12,14,10,9,8,11,7,15,20,6,5,3,4,2,1/E:(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s12;s1s3s8;s10;s10;s13;s14s18;s2s4s11;s16;s17;s14;s21s22;s1;s25;s2;s12;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.207449 0.000000 2.330547 5.627402 0.000000 2.963177 2.332135 4.050583 0.000000 4.480753 4.123592 4.448113 4.563811 0.000000 4.237144 2.784596 4.716812 3.592764 1.393967 0.000000 3.598669 4.604678 3.190000 4.402732 1.403646 2.329404 0.000000 2.362514 3.726322 2.442137 3.106716 2.240057 2.317037 1.414230 0.000000 5.899966 5.155617 5.721879 5.885059 1.442440 2.422415 2.577505 3.659415 0.000000 4.354254 6.055371 3.435339 5.716914 2.545160 3.735566 1.479774 2.626633 3.164652 0.000000 2.977325 2.380484 3.682815 2.431094 2.179506 1.364730 2.275563 1.435916 3.536157 3.730267 0.000000 6.715833 6.392923 6.059436 6.828650 2.479256 3.624435 3.142817 4.409515 1.411879 3.206997 4.579838 0.000000 6.693436 5.216115 6.887487 6.459191 2.453357 2.873092 3.744391 4.631734 1.414226 4.405799 4.172282 2.459865 0.000000 8.103476 7.501166 7.453810 8.136652 3.776362 4.798975 4.534904 5.809514 2.453587 4.460384 5.885318 1.416942 2.855737 0.000000 1.389938 4.492159 1.257819 3.188130 3.686702 3.742951 2.591657 1.480608 5.072037 3.266773 2.608963 5.680456 6.082109 7.091231 0.000000 5.294820 6.799085 4.688074 6.814536 3.118236 4.396193 2.518627 3.734149 3.273345 1.423492 4.644973 3.259479 4.253592 4.213477 4.424448 0.000000 4.661829 6.948436 3.049015 6.162840 3.720334 4.805049 2.519040 3.279633 4.344953 1.420629 4.572614 4.084498 5.679622 5.271151 3.419408 2.451774 0.000000 8.072617 6.509636 8.129757 7.813148 3.739767 4.239397 4.955990 5.965143 2.429448 5.376210 5.556669 2.819434 1.409162 2.461748 7.404217 5.013748 6.575533 0.000000 8.689487 7.537086 8.374407 8.557249 4.250913 5.030717 5.272663 6.456348 2.808668 5.396552 6.279516 2.437711 2.452316 1.417803 7.836939 4.992356 6.403822 1.414407 0.000000 3.111914 1.392677 4.292338 1.254948 3.603876 2.480184 3.721483 2.613876 4.866703 5.144094 1.483963 5.945862 5.302108 7.202557 3.224053 6.090414 5.850705 6.663981 7.497942 0.000000 6.306370 8.187269 5.439073 8.072825 4.488339 5.793863 3.812471 4.969045 4.481829 2.458869 5.998971 4.147743 5.421192 4.830968 5.421557 1.409682 2.828357 5.955410 5.692687 7.428427 0.000000 5.788533 8.312897 4.116370 7.533967 4.924429 6.109586 3.812642 4.638993 5.312171 2.455678 5.944301 4.819462 6.596131 5.772002 4.641521 2.823401 1.411964 7.314586 6.958736 7.235192 2.445244 0.000000 9.127721 8.843788 8.148990 9.255447 5.023523 6.118870 5.535410 6.844359 3.844017 5.176063 7.094385 2.544691 4.374382 1.518790 7.993667 4.927682 5.658564 3.859433 2.559306 8.425971 5.183841 5.878043 0.000000 6.527275 8.865198 5.208848 8.393258 5.240711 6.530420 4.322550 5.343437 5.374066 2.842848 6.553943 4.850177 6.492120 5.578883 5.518623 2.449335 2.452241 7.048800 6.646050 7.932075 1.415606 1.413407 5.655695 0.000000 1.495224 5.349755 2.755294 3.748874 5.929275 5.695050 4.942842 3.742365 7.345609 5.495317 4.391668 8.076216 8.181984 9.476182 2.446733 6.448014 5.511272 9.555233 10.130708 4.270528 7.283535 6.473430 10.415613 7.302165 0.000000 2.420047 5.401707 4.242289 4.104965 6.797868 6.348809 6.002283 4.755298 8.208835 6.679706 5.067006 9.106571 8.850103 10.479443 3.710215 7.493569 6.878560 10.246196 10.981346 4.625623 8.383293 7.842380 11.537249 8.549024 1.524715 0.000000 5.032133 1.482245 6.587371 2.726482 5.582276 4.230154 6.008813 5.002366 6.590008 7.455756 3.740890 7.803795 6.583626 8.883045 5.519388 8.249574 8.257347 7.815954 8.874769 2.425106 9.626738 9.635140 10.210948 10.257094 5.889459 5.662489 0.000000 6.443336 6.661604 5.434626 6.716571 2.709310 3.929583 2.904086 4.170262 2.176508 2.715590 4.615108 1.094527 3.448011 2.177564 5.265476 3.060292 3.270087 3.913773 3.432079 5.995597 3.814070 3.981320 2.745588 4.219294 7.700385 8.862505 8.053394 0.000000 6.392060 4.491501 6.951787 6.026797 2.656814 2.600181 3.958797 4.565327 2.171868 4.838596 3.862092 3.442646 1.093009 3.948415 5.995416 4.743117 6.172308 2.191266 3.452653 4.802464 6.000640 7.180957 5.466877 7.114087 7.885273 8.381842 5.811005 4.339258 0.000000 5.488946 6.454834 5.309067 6.835785 2.904192 4.085270 2.734858 3.911174 2.881850 2.185393 4.533335 3.184759 3.552698 4.019692 4.802787 1.095194 3.445502 4.307700 4.500649 5.956554 2.172348 3.918480 4.976840 3.439695 6.754897 7.630417 7.921490 3.354347 3.948200 0.000000 4.343377 6.724336 2.374774 5.625005 3.962684 4.828180 2.728900 3.096557 4.771452 2.176866 4.393796 4.570792 6.141812 5.828346 3.003437 3.441357 1.093264 7.116989 6.985627 5.506627 3.921399 2.179420 6.207574 3.443762 5.065757 6.513513 7.929080 3.689757 6.574003 4.347827 0.000000 8.793447 6.875873 9.046944 8.423967 4.619822 4.915217 5.881452 6.795804 3.423501 6.361641 6.248437 3.914693 2.169376 3.451111 8.241936 5.926364 7.608178 1.095289 2.178349 7.228063 6.849555 8.342920 4.735891 8.012498 10.286361 10.860234 8.091806 5.008986 2.524181 5.116008 8.156872 0.000000 9.780655 8.536754 9.435161 9.621943 5.347093 6.097109 6.351499 7.550536 3.904869 6.392374 7.363639 3.431905 3.442007 2.177029 8.923741 5.893618 7.344630 2.178282 1.096222 8.555674 6.440458 7.784988 2.765601 7.376801 11.220525 12.066950 9.839943 4.339654 4.357673 5.401253 7.954179 2.505915 0.000000 7.137713 8.859836 6.456180 8.939182 5.183211 6.472006 4.688049 5.859495 4.985971 3.448368 6.787199 4.663052 5.707481 5.097110 6.362060 2.171172 3.923766 6.064669 5.781976 8.216515 1.095466 3.440056 5.411029 2.182306 8.124166 9.127211 10.312167 4.514906 6.282487 2.494755 5.016718 6.854596 6.405322 0.000000 6.310829 9.065469 4.383376 8.059529 5.844277 6.968593 4.687901 5.356834 6.269348 3.443993 6.700963 5.694919 7.593852 6.610093 5.150310 3.918685 2.170854 8.296338 7.866614 7.903956 3.440123 1.095312 6.549618 2.179949 6.797686 8.229906 10.326181 4.762345 8.192956 5.013730 2.502822 9.343764 8.660491 4.348991 0.000000 9.312956 8.934496 8.192466 9.204637 5.297172 6.289226 5.788778 6.997560 4.239702 5.539420 7.213582 2.925719 4.873486 2.177982 8.115532 5.552047 5.857239 4.454715 3.231192 8.464512 5.866359 6.152049 1.106618 6.156526 10.561085 11.731257 10.236150 2.910461 5.939661 5.709589 6.230789 5.336033 3.438962 6.234711 6.703274 0.000000 8.958647 9.185058 7.820116 9.408970 5.174643 6.410498 5.418095 6.775287 4.163349 4.775011 7.242325 2.809524 4.891016 2.179657 7.785342 4.442307 5.091186 4.551938 3.347166 8.640459 4.441940 5.085443 1.105288 4.771534 10.171542 11.356361 10.591199 2.698239 5.963855 4.669312 5.728722 5.475246 3.621952 4.661720 5.709749 1.779372 0.000000 10.114740 9.655071 9.213246 10.221538 5.916438 6.965054 6.516146 7.837812 4.628893 6.147332 8.020642 3.460965 4.891937 2.178908 9.020701 5.739500 6.677700 4.080259 2.669925 9.338070 5.896524 6.807719 1.103327 6.437473 11.428086 12.511168 11.013001 3.810492 5.969921 5.677459 7.276557 4.766517 2.419435 5.948175 7.478275 1.783269 1.787119 0.000000 7.485752 9.953248 6.112079 9.450856 6.314242 7.617141 5.418284 6.419839 6.361361 3.938589 7.646107 5.739469 7.431417 6.306012 6.511300 3.441849 3.445143 7.874645 7.367738 9.015851 2.182139 2.181507 6.188910 1.095741 8.157929 9.400876 11.342386 5.112349 8.087561 4.343597 4.349670 8.812533 7.997195 2.516069 2.515482 6.708031 5.202717 6.867416 0.000000 2.119505 6.263255 2.731299 4.745826 6.264889 6.257948 5.122466 4.132678 7.622121 5.375938 5.036885 8.236157 8.530929 9.616793 2.747603 6.235852 5.236793 9.860480 10.343318 5.163031 6.884006 5.998637 10.465693 6.784950 1.105193 2.202862 6.913594 7.788579 8.320493 6.646093 4.873357 10.631860 11.416367 7.700263 6.248155 10.659537 10.108793 11.473134 7.547039 0.000000 2.115740 5.536509 2.663243 3.568019 6.219994 5.941065 5.235777 3.985251 7.643587 5.832556 4.599943 8.287458 8.560173 9.703642 2.653195 6.945614 5.674732 9.925734 10.435204 4.349320 7.780160 6.675478 10.571043 7.667913 1.104601 2.199995 5.961061 7.826523 8.318631 7.339559 5.032764 10.699216 11.527371 8.699690 6.878037 10.602156 10.346748 11.619685 8.524361 1.792929 0.000000 3.394443 6.403673 4.889232 4.968241 7.843344 7.418938 6.982004 5.743276 9.259996 7.568847 6.115496 10.108716 9.938279 11.492803 4.575208 8.396428 7.629523 11.332539 12.038944 5.623529 9.195221 8.505169 12.503127 9.252556 2.165699 1.105404 6.528852 9.806534 9.484642 8.596717 7.209372 11.959222 13.126066 9.943331 8.785671 12.674462 12.280030 13.493413 10.042159 2.554317 2.553760 0.000000 2.666407 4.689495 4.634459 3.440923 6.726142 6.064600 6.114880 4.777758 8.139285 7.002455 4.784578 9.121748 8.688733 10.483376 3.947569 7.869605 7.305126 10.096610 10.908918 4.046880 8.886834 8.394889 11.606237 9.131748 2.171830 1.103153 4.739801 8.947897 8.142133 7.923577 6.889528 10.658309 11.993937 9.645012 8.828179 11.753269 11.528181 12.572216 10.047309 3.111377 2.537324 1.792620 0.000000 2.673474 5.523478 4.683838 4.650269 6.770285 6.375601 6.023109 4.905741 8.121609 6.633926 5.206792 9.079596 8.660154 10.407130 4.018604 7.256716 6.979832 10.032895 10.823308 4.909073 8.120989 7.877725 11.515943 8.413239 2.179147 1.103580 5.885899 8.920793 8.142394 7.289658 6.784095 10.589786 11.889473 8.760439 8.358325 11.811143 11.321674 12.442004 9.242332 2.552862 3.114502 1.791408 1.792014 0.000000 5.459669 2.132712 6.729269 2.721571 5.902834 4.561406 6.320228 5.303595 6.886545 7.780182 4.071322 7.989316 6.974869 9.062643 5.789118 8.696023 8.463219 8.165040 9.128513 2.716488 10.065485 9.867223 10.311441 10.598392 6.237039 6.139977 1.103163 8.168141 6.309801 8.457112 8.020960 8.489239 10.081321 10.817080 10.486989 10.217693 10.725611 11.137139 11.687841 7.288760 6.114033 6.937365 5.191443 6.528757 0.000000 4.688219 2.132596 6.469728 2.697994 6.114150 4.845172 6.330645 5.178134 7.246174 7.714039 4.107085 8.461158 7.321477 9.613421 5.418957 8.523777 8.444272 8.611606 9.666286 2.719888 9.858491 9.792043 10.931878 10.438297 5.327625 4.876194 1.103194 8.638829 6.539286 8.240962 8.087068 8.915634 10.661983 10.553317 10.443170 10.989434 11.227531 11.768812 11.503719 6.379606 5.432622 5.666229 3.882423 5.115497 1.797636 0.000000 5.912513 2.055458 7.537396 3.792095 6.036071 4.661155 6.639700 5.771458 6.881362 8.085817 4.434903 8.158119 6.646325 9.122730 6.417484 8.747635 9.003724 7.783373 8.942965 3.304360 10.142331 10.365161 10.509416 10.884673 6.822648 6.497269 1.098631 8.538154 5.771068 8.297116 8.763143 7.910364 9.847440 10.746376 11.118078 10.579549 10.963723 11.232253 11.969028 7.819194 6.978924 7.370034 5.580409 6.592481 1.817062 1.817261 0.000000 0.2550139 0.1358648 0.0957343 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= 299 299 299 299 299 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17056 LenP2D= 52078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.32D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 296 297 297 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1220.48193013532 -1219.73443251763 0.747497617694 -1220.63053661033 -0.896104092703 -1220.99595091851 -0.365414308178 -1221.00969870871 -0.013747790206 -1221.02272222906 -0.013023520343 -1221.02387412372 -0.001151894663 -1221.02417058984 -0.000296466119 -1221.02421507789 -0.000044488053 -1221.02423427070 -0.000019192814 -1221.02423655381 -0.000002283105 -1221.02411977980 0.000116774009 -1221.02413015511 -0.000010375305 -1221.02412549086 0.000004664247 -1221.02413058845 -0.000005097588 -1221.02413079546 -0.000000207014 -1221.02413079982 -0.000000004359 -1221.02413079996 -0.000000000137 -1221.02413080011 -0.000000000157 -1221.02413080019 -0.000000000072 -1221.02413080 20 1.217249463628e+03 -7.763552272144e+03 2.868159165160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. 2.23581056e+00 7.76286701e-01 4.22722460e-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 43 44 45 46 47 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025406550 -0.006521447 0.013441486 0.026294317 -0.010063279 0.001911558 -0.004825015 0.007480415 -0.005962314 -0.011703031 -0.001212440 0.002548259 0.021347832 0.004017065 -0.002113571 0.000016489 -0.024271298 0.004494000 0.002850866 0.005143088 0.000699747 -0.001790564 0.001085057 0.002327165 0.005654636 0.000457753 -0.000244439 0.000480728 0.006168804 0.002777074 -0.019345161 -0.008329937 -0.003736260 0.016947809 -0.010628628 -0.012296498 -0.001843354 -0.018226053 0.014870913 0.010330808 0.000686402 0.004637928 -0.026811900 0.005991004 -0.011549291 0.001006975 0.000521662 0.011509869 -0.002901382 0.007955776 -0.012722033 0.000542339 -0.006385890 0.002175253 0.008380887 -0.006858524 0.006120874 -0.028029188 -0.002884792 -0.001133480 0.002703306 0.004073183 0.009126319 0.002182669 0.003494325 -0.010472264 0.005614672 0.005554128 -0.001914177 0.008303951 0.010650307 0.000639596 -0.014132471 0.020628837 -0.001364153 0.009086886 -0.002551867 0.003002912 -0.014529838 -0.007962825 -0.000627822 -0.008499927 0.011883623 -0.001242290 -0.007268500 0.001349565 -0.000987569 -0.003565744 -0.003364520 0.002940920 -0.002866891 -0.004036509 -0.003432525 0.000416643 -0.005296949 0.003030892 0.006708625 -0.000109181 -0.000295526 0.001433268 0.002806963 0.005635689 0.002085409 0.002214586 -0.005866218 0.003005719 0.001505989 -0.008363414 -0.000604015 0.006343077 -0.002341718 0.005139580 -0.002192087 0.000390584 0.004085819 0.005527152 -0.000112911 -0.005209785 -0.000416964 -0.006857102 -0.008053238 -0.002730021 -0.000931780 -0.004613811 0.004899367 -0.000548460 -0.000276591 -0.000498106 0.006753539 0.005040315 0.002582420 -0.003363938 -0.007098146 0.002249868 -0.003805602 -0.007601507 0.002628550 0.002679210 0.006502961 -0.003357648 0.000571568 0.028029188 0.008317096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1221.06844298598 -1221.06845203130 -0.000009045318 -1221.06845504105 -0.000003009757 -1221.06861807383 -0.000163032779 -1221.06862299063 -0.000004916797 -1221.06861745521 0.000005535415 -1221.06862379262 -0.000006337404 -1221.06862399838 -0.000000205761 -1221.06862399892 -0.000000000540 -1221.06862399915 -0.000000000236 -1221.06862399910 0.000000000052 -1221.06862399911 -0.000000000008 -1221.06862400 12 1.215194923182e+03 -7.616276858110e+03 2.795864345705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V V V V V V -18.804236 -18.797373 -18.757719 -18.754914 -14.098214 -14.039973 -10.031223 -10.029484 -9.969528 -9.962506 -9.951886 -9.948328 -9.946993 -9.933304 -9.932020 -9.927676 -9.917085 -9.916404 -9.916048 -9.915735 -9.914871 -9.914461 -9.912869 -9.912404 -9.910429 -9.898933 -9.888117 -1.007210 -1.000474 -0.982810 -0.927333 -0.922376 -0.814935 -0.792754 -0.771854 -0.751005 -0.710143 -0.700256 -0.688862 -0.682806 -0.681835 -0.661087 -0.632869 -0.612341 -0.598480 -0.569960 -0.565090 -0.551715 -0.542932 -0.525548 -0.507256 -0.498929 -0.488253 -0.466323 -0.459440 -0.447283 -0.440001 -0.434748 -0.428689 -0.422120 -0.417110 -0.410348 -0.401497 -0.400153 -0.396332 -0.390961 -0.384468 -0.380122 -0.377639 -0.374489 -0.370542 -0.359797 -0.352693 -0.349819 -0.346047 -0.343967 -0.336996 -0.326139 -0.323526 -0.317123 -0.311636 -0.310752 -0.307688 -0.301979 -0.295105 -0.265974 -0.263647 -0.257419 -0.250716 -0.245886 -0.236144 -0.231713 -0.226893 -0.225603 -0.213798 -0.213016 -0.082521 -0.077845 -0.050686 -0.047378 -0.039844 -0.032483 -0.004775 0.040270 0.051026 0.072407 0.077720 0.082694 0.086243 0.090883 0.094309 0.095302 0.101510 0.114548 0.119751 0.124283 0.128808 0.133555 0.137142 0.139000 0.142423 0.149817 0.154109 0.159082 0.160971 0.167076 0.169343 0.170237 0.174040 0.175924 0.179275 0.183130 0.187603 0.194976 0.198010 0.199304 0.205131 0.209194 0.213783 0.221791 0.232124 0.236167 0.238009 0.240900 0.249253 0.250649 0.256527 0.258381 0.264480 0.266127 0.277442 0.279763 0.281713 0.285144 0.291711 0.293341 0.296594 0.299748 0.303860 0.305316 0.308933 0.324135 0.326041 0.333839 0.337120 0.340493 0.342857 0.350232 0.351092 0.357375 0.362575 0.366512 0.370810 0.374111 0.376793 0.380603 0.383758 0.394156 0.396649 0.398153 0.403401 0.413427 0.416113 0.419264 0.426884 0.435688 0.439199 0.444861 0.451684 0.454619 0.458925 0.460330 0.468789 0.476071 0.487711 0.491241 0.501326 0.510884 0.519487 0.526841 0.534101 0.540429 0.551227 0.564416 0.570247 0.591332 0.606247 0.614704 0.620321 0.623928 0.632637 0.635489 0.640844 0.652134 0.662954 0.677638 0.682353 0.697529 0.707103 0.711936 0.722343 0.734880 0.738740 0.757573 0.772779 0.781622 0.796042 0.832215 0.834239 0.848974 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1.17441 0.81414 0.75435 0.52770 0.86469 0.85751 0.88483 0.17526 0.06438 0.12046 1.17441 0.81413 0.75451 0.53327 0.85246 0.87006 0.88430 0.06462 0.16445 0.13015 1.17419 0.81431 0.72279 0.73815 0.89432 0.93039 0.90901 0.18842 0.23462 0.20712 1.17443 0.81415 0.75636 0.53869 0.86385 0.86859 0.86597 0.15290 0.16381 0.03924 1.17444 0.81422 0.75160 0.60019 0.79847 0.82346 0.95261 0.05933 0.10976 0.13144 1.17422 0.81436 0.72613 0.68449 0.89005 0.93176 0.89921 0.16261 0.22055 0.17429 1.17437 0.81432 0.75215 0.66937 0.72872 0.92056 0.98071 0.07670 0.17857 0.20379 0.51361 0.21493 0.51028 0.20962 0.51583 0.22593 0.50913 0.20093 0.51527 0.25427 0.51586 0.24823 0.51580 0.25315 0.51549 0.25139 0.50708 0.25458 0.50787 0.25674 0.51095 0.26539 0.51560 0.25252 0.51348 0.26172 0.51214 0.25238 0.50753 0.28447 0.50799 0.25273 0.50893 0.26440 0.50973 0.24816 0.50982 0.25065 0.51313 0.25099 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 44 45 46 47 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 C H H H H H H H H H H H H H H H H H H H H -0.256259 -0.248688 -0.256082 -0.242895 -0.348141 -0.022222 0.238339 -0.049876 0.447777 0.310513 -0.053763 -0.472882 -0.404953 0.477393 0.181649 -0.360142 -0.375507 -0.198696 -0.438528 0.185473 -0.237707 -0.242360 -0.813324 -0.238001 -0.215515 -0.677656 -0.499252 0.271461 0.280101 0.258246 0.289936 0.230464 0.235912 0.231049 0.233126 0.238347 0.235385 0.223652 0.231876 0.224800 0.235483 0.208002 0.239273 0.226673 0.242105 0.239526 0.235887 0.00000 1.04973876e+00 -5.82054498e-02 6.80273062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6682 -0.1479 1.7291 3.1829 -125.2339 -145.6551 -155.4793 1.8970 -8.5363 -1.7428 16.8889 -3.5324 -13.3565 1.8970 -8.5363 -1.7428 -102.3156 -90.6976 7.3799 -40.7974 -47.7254 32.0267 -14.7710 -40.6088 20.7048 -9.8869 -8334.4490 -4666.3223 -862.1975 328.1825 107.2981 514.2117 176.2631 282.4170 276.9185 -1810.5923 -1671.3053 -908.3993 67.5882 69.9092 154.6206 0 -1221.068624 5.018E-9 4.728E-5 12.556459,-2.6262312,-9.9302278,1.4103999,-6.3465161,-1.2956936 C01 [X(C21H20N2O4)] 1.0497388 -0.0582054 0.6802731 @ 0.000043197 0.000036703 -0.000061450 -0.000057524 -0.000150254 0.000109119 -0.000004115 -0.000008101 -0.000006728 -0.000014637 -0.000016906 0.000014815 -0.000177128 -0.000231455 -0.000034615 0.000187701 0.000016413 0.000009705 -0.000115956 0.000107528 0.000035804 0.000152446 -0.000059382 -0.000045673 0.000019544 0.000011877 0.000027721 -0.000007774 0.000068604 -0.000023107 -0.000107566 0.000039347 0.000050909 0.000009884 -0.000005665 -0.000036955 0.000005438 0.000004429 0.000035755 0.000006376 -0.000005495 0.000003693 -0.000066878 0.000047700 0.000030020 -0.000006579 -0.000018201 0.000001553 0.000016385 -0.000017570 -0.000034903 -0.000002633 0.000000377 -0.000006855 -0.000000176 0.000014441 0.000014730 0.000053642 0.000130167 -0.000107647 0.000007751 -0.000003871 -0.000000892 0.000011415 0.000020202 -0.000000604 0.000009286 0.000003679 0.000009673 -0.000007578 0.000003772 -0.000012035 0.000052832 -0.000033014 0.000030637 0.000000178 -0.000038479 0.000007796 0.000104598 0.000037026 0.000011652 -0.000014071 0.000026130 0.000007738 -0.000014600 0.000003318 -0.000001845 -0.000006134 -0.000004564 0.000001098 -0.000030403 0.000006885 0.000013165 0.000010256 0.000010808 0.000015226 0.000004014 -0.000000264 0.000002460 0.000001882 0.000016406 -0.000003350 -0.000003691 -0.000005709 -0.000013969 -0.000011307 0.000004337 -0.000005704 0.000010234 0.000003119 -0.000002389 -0.000001955 -0.000002493 -0.000008735 0.000007834 -0.000000573 -0.000007118 -0.000002765 -0.000001856 0.000000140 -0.000012370 -0.000007768 -0.000019026 -0.000001082 0.000012026 -0.000012128 0.000000994 0.000000729 0.000000182 -0.000009634 0.000005707 -0.000001850 -0.000020336 -0.000004898 -0.000000589 -0.000017327 -0.000003394 0.000005898 -0.000001667 -0.000011813 0.000008680 344.2356999999997 AuxInfo=1/0/N:26,23,27,25,24,21,22,18,19,16,17,13,12,14,10,9,8,11,7,15,20,6,5,3,4,2,1/E:(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s12;s1s3s8;s10;s10;s13;s14s18;s2s4s11;s16;s17;s14;s21s22;s1;s25;s2;s12;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000178852 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:26,23,27,25,24,21,22,18,19,16,17,13,12,14,10,9,8,11,7,15,20,6,5,3,4,2,1/E:(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s12;s1s3s8;s10;s10;s13;s14s18;s2s4s11;s16;s17;s14;s21s22;s1;s25;s2;s12;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18849.inp" -scrdir="/scratch/" chk=000178852-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 000178852 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 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 0 1 1 1 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 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| 0.000192 0.000062 0.066638 0.025304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.796369e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2384.1489586961 310 728 310 96 96 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 47 47 47 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 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:26,23,27,25,24,21,22,18,19,16,17,13,12,14,10,9,8,11,7,15,20,6,5,3,4,2,1/E:(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s12;s1s3s8;s10;s10;s13;s14s18;s2s4s11;s16;s17;s14;s21s22;s1;s25;s2;s12;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.207449 0.000000 2.330547 5.627402 0.000000 2.963177 2.332135 4.050583 0.000000 4.480753 4.123592 4.448113 4.563811 0.000000 4.237144 2.784596 4.716812 3.592764 1.393968 0.000000 3.598668 4.604677 3.190000 4.402731 1.403646 2.329404 0.000000 2.362514 3.726322 2.442137 3.106716 2.240057 2.317037 1.414230 0.000000 5.899966 5.155617 5.721879 5.885060 1.442440 2.422416 2.577504 3.659415 0.000000 4.354254 6.055371 3.435340 5.716914 2.545160 3.735566 1.479774 2.626633 3.164652 0.000000 2.977326 2.380484 3.682816 2.431094 2.179505 1.364729 2.275562 1.435916 3.536156 3.730266 0.000000 6.715834 6.392923 6.059437 6.828651 2.479256 3.624436 3.142818 4.409516 1.411880 3.206998 4.579838 0.000000 6.693436 5.216115 6.887488 6.459192 2.453357 2.873092 3.744391 4.631734 1.414227 4.405799 4.172281 2.459865 0.000000 8.103476 7.501165 7.453810 8.136653 3.776362 4.798975 4.534905 5.809514 2.453587 4.460384 5.885318 1.416941 2.855736 0.000000 1.389937 4.492158 1.257820 3.188129 3.686701 3.742951 2.591657 1.480608 5.072037 3.266773 2.608963 5.680457 6.082109 7.091231 0.000000 5.294820 6.799085 4.688075 6.814537 3.118236 4.396194 2.518628 3.734150 3.273345 1.423492 4.644973 3.259479 4.253592 4.213477 4.424448 0.000000 4.661828 6.948435 3.049015 6.162840 3.720334 4.805049 2.519040 3.279633 4.344953 1.420629 4.572614 4.084498 5.679622 5.271152 3.419408 2.451773 0.000000 8.072618 6.509637 8.129757 7.813149 3.739768 4.239397 4.955990 5.965144 2.429448 5.376210 5.556669 2.819434 1.409162 2.461747 7.404217 5.013748 6.575533 0.000000 8.689487 7.537086 8.374407 8.557249 4.250913 5.030717 5.272663 6.456348 2.808668 5.396552 6.279515 2.437710 2.452316 1.417802 7.836939 4.992356 6.403822 1.414407 0.000000 3.111914 1.392677 4.292338 1.254948 3.603876 2.480184 3.721482 2.613876 4.866703 5.144093 1.483964 5.945862 5.302109 7.202557 3.224052 6.090415 5.850705 6.663981 7.497942 0.000000 6.306370 8.187269 5.439074 8.072825 4.488339 5.793863 3.812471 4.969045 4.481829 2.458870 5.998971 4.147743 5.421192 4.830968 5.421558 1.409681 2.828358 5.955410 5.692686 7.428427 0.000000 5.788532 8.312897 4.116370 7.533967 4.924429 6.109586 3.812642 4.638993 5.312171 2.455678 5.944301 4.819463 6.596131 5.772002 4.641522 2.823401 1.411964 7.314586 6.958736 7.235192 2.445245 0.000000 9.127721 8.843789 8.148990 9.255447 5.023523 6.118871 5.535411 6.844359 3.844018 5.176063 7.094385 2.544691 4.374382 1.518790 7.993667 4.927682 5.658564 3.859433 2.559306 8.425971 5.183841 5.878043 0.000000 6.527274 8.865198 5.208848 8.393258 5.240711 6.530420 4.322550 5.343437 5.374066 2.842848 6.553942 4.850177 6.492120 5.578883 5.518623 2.449335 2.452240 7.048799 6.646050 7.932074 1.415606 1.413406 5.655694 0.000000 1.495223 5.349754 2.755294 3.748873 5.929275 5.695049 4.942842 3.742364 7.345608 5.495317 4.391668 8.076216 8.181984 9.476182 2.446732 6.448014 5.511272 9.555233 10.130708 4.270528 7.283535 6.473429 10.415613 7.302165 0.000000 2.420048 5.401707 4.242289 4.104965 6.797869 6.348809 6.002282 4.755297 8.208835 6.679706 5.067007 9.106572 8.850104 10.479443 3.710215 7.493570 6.878560 10.246197 10.981347 4.625623 8.383293 7.842380 11.537249 8.549024 1.524715 0.000000 5.032133 1.482245 6.587371 2.726481 5.582276 4.230153 6.008812 5.002366 6.590007 7.455755 3.740890 7.803796 6.583627 8.883045 5.519387 8.249575 8.257346 7.815955 8.874769 2.425106 9.626738 9.635140 10.210948 10.257094 5.889458 5.662489 0.000000 6.443336 6.661604 5.434626 6.716571 2.709310 3.929583 2.904086 4.170262 2.176508 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6.610093 5.150311 3.918685 2.170854 8.296337 7.866613 7.903956 3.440124 1.095312 6.549618 2.179948 6.797686 8.229907 10.326181 4.762344 8.192956 5.013731 2.502822 9.343764 8.660491 4.348991 0.000000 9.312956 8.934497 8.192467 9.204638 5.297173 6.289226 5.788779 6.997561 4.239703 5.539420 7.213582 2.925719 4.873486 2.177983 8.115533 5.552047 5.857240 4.454714 3.231191 8.464513 5.866359 6.152050 1.106618 6.156526 10.561086 11.731258 10.236150 2.910461 5.939661 5.709589 6.230789 5.336033 3.438961 6.234711 6.703274 0.000000 8.958647 9.185058 7.820116 9.408970 5.174643 6.410498 5.418095 6.775288 4.163350 4.775012 7.242325 2.809524 4.891017 2.179657 7.785342 4.442308 5.091187 4.551938 3.347166 8.640459 4.441940 5.085443 1.105288 4.771534 10.171542 11.356362 10.591199 2.698240 5.963855 4.669312 5.728722 5.475246 3.621951 4.661721 5.709748 1.779372 0.000000 10.114741 9.655071 9.213247 10.221538 5.916438 6.965055 6.516147 7.837812 4.628893 6.147333 8.020642 3.460965 4.891937 2.178909 9.020702 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7.643587 5.832556 4.599943 8.287459 8.560173 9.703642 2.653194 6.945614 5.674731 9.925734 10.435204 4.349319 7.780161 6.675478 10.571042 7.667912 1.104601 2.199995 5.961061 7.826522 8.318630 7.339559 5.032764 10.699216 11.527371 8.699690 6.878037 10.602157 10.346748 11.619685 8.524360 1.792929 0.000000 3.394444 6.403672 4.889233 4.968241 7.843344 7.418938 6.982004 5.743276 9.259996 7.568847 6.115497 10.108717 9.938280 11.492803 4.575208 8.396429 7.629523 11.332540 12.038944 5.623529 9.195222 8.505169 12.503127 9.252556 2.165700 1.105404 6.528851 9.806534 9.484642 8.596718 7.209373 11.959222 13.126067 9.943331 8.785672 12.674463 12.280030 13.493414 10.042160 2.554318 2.553761 0.000000 2.666408 4.689495 4.634459 3.440923 6.726142 6.064600 6.114880 4.777758 8.139285 7.002455 4.784579 9.121749 8.688733 10.483376 3.947568 7.869606 7.305126 10.096610 10.908919 4.046881 8.886835 8.394889 11.606237 9.131748 2.171830 1.103153 4.739801 8.947897 8.142133 7.923578 6.889529 10.658310 11.993938 9.645012 8.828180 11.753270 11.528182 12.572217 10.047309 3.111377 2.537325 1.792619 0.000000 2.673475 5.523478 4.683839 4.650269 6.770286 6.375601 6.023109 4.905741 8.121609 6.633926 5.206793 9.079597 8.660155 10.407131 4.018603 7.256717 6.979832 10.032896 10.823309 4.909073 8.120989 7.877725 11.515944 8.413239 2.179147 1.103580 5.885899 8.920793 8.142394 7.289659 6.784096 10.589786 11.889474 8.760439 8.358326 11.811144 11.321675 12.442005 9.242332 2.552862 3.114502 1.791407 1.792014 0.000000 5.459669 2.132712 6.729269 2.721571 5.902834 4.561405 6.320227 5.303595 6.886544 7.780181 4.071322 7.989316 6.974869 9.062642 5.789117 8.696023 8.463219 8.165040 9.128513 2.716488 10.065485 9.867223 10.311441 10.598392 6.237039 6.139977 1.103164 8.168140 6.309801 8.457112 8.020960 8.489239 10.081321 10.817080 10.486989 10.217693 10.725610 11.137138 11.687840 7.288760 6.114033 6.937366 5.191443 6.528758 0.000000 4.688219 2.132596 6.469728 2.697993 6.114149 4.845172 6.330644 5.178134 7.246173 7.714039 4.107086 8.461159 7.321478 9.613421 5.418956 8.523778 8.444271 8.611607 9.666286 2.719888 9.858491 9.792043 10.931878 10.438297 5.327624 4.876194 1.103194 8.638828 6.539286 8.240962 8.087068 8.915634 10.661984 10.553316 10.443170 10.989434 11.227531 11.768812 11.503719 6.379606 5.432621 5.666228 3.882423 5.115497 1.797637 0.000000 5.912514 2.055459 7.537397 3.792095 6.036070 4.661154 6.639700 5.771458 6.881361 8.085816 4.434903 8.158119 6.646325 9.122729 6.417483 8.747635 9.003724 7.783373 8.942965 3.304361 10.142331 10.365160 10.509416 10.884673 6.822648 6.497270 1.098631 8.538153 5.771067 8.297116 8.763143 7.910363 9.847440 10.746376 11.118078 10.579549 10.963723 11.232253 11.969028 7.819194 6.978925 7.370034 5.580410 6.592482 1.817062 1.817261 0.000000 C21H20N2O4 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 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:26,23,27,25,24,21,22,18,19,16,17,13,12,14,10,9,8,11,7,15,20,6,5,3,4,2,1/E:(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:47OOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s5;s7;s6s8;s9;s9;s12;s1s3s8;s10;s10;s13;s14s18;s2s4s11;s16;s17;s14;s21s22;s1;s25;s2;s12;s13;s16;s17;s18;s19;s21;s22;s23;s23;s23;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2550139 0.1358648 0.0957343 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= 20503 NPrTT= 105738 LenC2= 17056 LenP2D= 52078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.32D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 296 296 297 297 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1220.56556633112 -1219.89393907030 0.671627260821 -1220.65005727371 -0.756118203415 -1221.02988519671 -0.379827922993 -1221.04107416114 -0.011188964435 -1221.06532273807 -0.024248576932 -1221.06829882205 -0.002976083978 -1221.06865964024 -0.000360818186 -1221.06872065206 -0.000061011825 -1221.06873998378 -0.000019331715 -1221.06851990700 0.000220076773 -1221.06852110797 -0.000001200966 -1221.06851992150 0.000001186468 -1221.06852680439 -0.000006882888 -1221.06852832303 -0.000001518639 -1221.06852833936 -0.000000016334 -1221.06852834079 -0.000000001422 -1221.06852834095 -0.000000000163 -1221.06852834105 -0.000000000096 -1221.06852834103 0.000000000016 -1221.06852834 20 1.215195403756e+03 -7.616277749192e+03 2.795864858399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652400 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.48D+02 1.02D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.55D+02 2.52D+00. 141 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 8.99D-01 5.81D-02. 141 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 6.46D-04 1.32D-03. 105 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 8.62D-08 1.80D-05. 19 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.27D-11 2.90D-07. 2 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.82D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 690 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.780 14.090 284.179 12.036 -29.608 169.327 576.264 23.799 532.836 51.276 -111.764 343.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10792.700S 2017-09-13T03:52:49.000+02:00 -18.80424 -18.79739 -18.75773 -18.75492 -14.09820 -14.03997 -10.03122 -10.02948 -9.96952 -9.96250 -9.95188 -9.94833 -9.94700 -9.93328 -9.93201 -9.92767 -9.91707 -9.91640 -9.91604 -9.91571 -9.91485 -9.91445 -9.91287 -9.91239 -9.91042 -9.89893 -9.88812 -1.00721 -1.00048 -0.98280 -0.92734 -0.92238 -0.81493 -0.79274 -0.77185 -0.75100 -0.71014 -0.70026 -0.68886 -0.68280 -0.68183 -0.66109 -0.63287 -0.61234 -0.59848 -0.56996 -0.56509 -0.55171 -0.54293 -0.52555 -0.50725 -0.49893 -0.48824 -0.46631 -0.45943 -0.44728 -0.44000 -0.43474 -0.42869 -0.42212 -0.41711 -0.41034 -0.40150 -0.40015 -0.39633 -0.39096 -0.38447 -0.38012 -0.37764 -0.37449 -0.37054 -0.35980 -0.35269 -0.34982 -0.34605 -0.34397 -0.33699 -0.32613 -0.32352 -0.31712 -0.31163 -0.31075 -0.30768 -0.30198 -0.29511 -0.26597 -0.26364 -0.25742 -0.25072 -0.24589 -0.23614 -0.23171 -0.22690 -0.22560 -0.21379 -0.21301 -0.08251 -0.07784 -0.05068 -0.04737 -0.03984 -0.03248 -0.00477 0.04027 0.05102 0.07241 0.07773 0.08269 0.08626 0.09089 0.09431 0.09532 0.10152 0.11455 0.11977 0.12429 0.12881 0.13356 0.13715 0.13901 0.14244 0.14982 0.15411 0.15909 0.16096 0.16707 0.16934 0.17024 0.17403 0.17591 0.17927 0.18314 0.18760 0.19498 0.19802 0.19932 0.20513 0.20920 0.21381 0.22182 0.23215 0.23619 0.23802 0.24091 0.24925 0.25065 0.25652 0.25839 0.26450 0.26614 0.27745 0.27976 0.28174 0.28519 0.29179 0.29336 0.29662 0.29975 0.30389 0.30530 0.30895 0.32418 0.32605 0.33387 0.33711 0.34051 0.34286 0.35026 0.35110 0.35738 0.36257 0.36653 0.37080 0.37419 0.37681 0.38063 0.38379 0.39416 0.39668 0.39817 0.40344 0.41341 0.41614 0.41926 0.42688 0.43572 0.43921 0.44485 0.45171 0.45463 0.45893 0.46036 0.46880 0.47608 0.48773 0.49127 0.50139 0.51091 0.51953 0.52686 0.53410 0.54044 0.55128 0.56441 0.57025 0.59135 0.60627 0.61472 0.62033 0.62395 0.63265 0.63552 0.64087 0.65214 0.66295 0.67765 0.68233 0.69756 0.70712 0.71195 0.72235 0.73489 0.73874 0.75758 0.77277 0.78164 0.79606 0.83220 0.83424 0.84903 0.85566 0.88045 0.88182 0.88802 0.89550 0.90746 0.91845 0.92793 0.93543 0.94143 0.94719 0.95997 0.96991 0.97813 0.98202 0.98585 1.00906 1.02402 1.03754 1.03984 1.04796 1.05410 1.06374 1.07091 1.07925 1.08886 1.09021 1.09724 1.10165 1.10606 1.11440 1.12421 1.14025 1.15769 1.17617 1.19471 1.22154 1.24666 1.25401 1.27190 1.27822 1.28079 1.30574 1.35048 1.37702 1.45590 1.50141 1.50655 1.53064 1.65954 1.70464 1.73008 1.79969 22.26313 22.32018 22.43968 22.49476 22.50756 22.52442 22.54311 22.54996 22.55120 22.56574 22.60007 22.62095 22.62792 22.63455 22.65147 22.67579 22.68343 22.69354 22.76881 22.77361 22.77739 31.49710 31.53887 41.50443 41.51580 41.55078 41.58267 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 44 45 46 47 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 C H H H H H H H H H H H H H H H H H H H H -0.256341 -0.248687 -0.256095 -0.242919 -0.348109 -0.022246 0.238460 -0.049809 0.447928 0.310500 -0.053825 -0.473215 -0.405023 0.477437 0.181639 -0.360124 -0.375620 -0.198773 -0.438481 0.185550 -0.237668 -0.242362 -0.813376 -0.238044 -0.215319 -0.677714 -0.499314 0.271529 0.280251 0.258209 0.289949 0.230498 0.235894 0.231029 0.233135 0.238363 0.235399 0.223662 0.231898 0.224754 0.235440 0.208007 0.239291 0.226667 0.242134 0.239534 0.235908 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 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 C -0.256341 -0.248687 -0.256095 -0.242919 -0.348109 -0.022246 0.238460 -0.049809 0.447928 0.310500 -0.053825 -0.201686 -0.124772 0.477437 0.181639 -0.101915 -0.085672 0.031725 -0.202586 0.185550 -0.006640 -0.009226 -0.115953 -0.006146 0.244875 -0.003749 0.218262 0.00000 1.00377786e+00 -1.13615464e-02 7.48406302e-01 3.47779632e+02 1.40897846e+01 2.84179043e+02 1.20363284e+01 -2.96081490e+01 1.69326681e+02 -8.5083 -3.5334 -0.0004 0.0004 0.0007 4.3703 17.4178 29.9613 31.8567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4172 29.9370 31.8419 40.9720 45.9292 51.4850 53.0804 58.3728 60.5270 73.7765 90.2715 108.5748 120.1948 134.6673 148.2855 185.5701 198.7185 210.7781 217.5772 233.6788 248.5141 250.1911 262.4949 274.5969 282.4511 340.1931 347.6642 368.2903 386.6325 406.9076 417.7389 441.6908 477.9145 508.5658 515.7698 543.3648 568.8988 613.3228 625.4929 635.6760 670.4411 681.2581 697.6639 701.0923 707.2472 738.7221 754.6309 767.1649 781.8234 792.0421 797.5284 801.4322 831.2254 853.9907 864.6832 890.9796 915.8590 919.4063 931.0825 965.2080 979.0128 983.8124 988.3817 989.7300 998.3032 999.6724 1019.4225 1026.7835 1040.7327 1050.1273 1079.2842 1087.7221 1096.4499 1112.3419 1113.6962 1130.7105 1134.5414 1147.1442 1150.5520 1174.9723 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