Gaussian 09 GINC-KIMIK2098 CBGUSER 000117034 EM64L-G09RevD.01 28-Aug-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 314.1849999999998 0 1 AuxInfo=1/0/N:24,22,23,19,20,17,18,8,10,12,14,9,21,16,11,13,15,7,4,5,6,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:43OOOO1O1ONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s1s8;s7s9;s9;s2s12;s11;s3s13s14;s1;s16;s16;s17;s18;s6s19s20;s2;s3;s6;s8;s8;s10;s10;s12;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13218.inp" -scrdir="/scratch/" chk=000117034.chk nprocshared=8 mem=21GB #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 000117034 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 10 10 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 10 16 13 22 15 23 7 7 21 24 11 9 10 25 26 11 12 27 28 14 13 29 15 15 30 17 18 19 31 20 32 21 33 21 34 35 36 37 38 39 40 41 42 43 1.422 1.3703 1.3622 1.4262 1.362 1.4264 1.2536 1.2537 1.3611 1.4268 1.4223 1.4947 1.5304 1.1033 1.0937 1.395 1.3947 1.0959 1.0989 1.3948 1.3948 1.0848 1.3949 1.395 1.0839 1.3904 1.3903 1.395 1.0862 1.3949 1.0857 1.3949 1.0866 1.3947 1.0848 1.0954 1.0953 1.0952 1.0952 1.0954 1.0954 1.0951 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 15 21 4 4 5 9 9 9 10 10 25 8 8 11 1 1 1 8 8 27 7 7 9 9 9 13 2 2 12 11 11 15 3 3 13 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 2 2 2 35 35 36 3 3 3 38 38 39 6 6 6 41 41 42 1 2 3 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 22 23 24 5 11 11 10 25 26 25 26 26 11 12 12 8 27 28 27 28 28 9 14 14 13 29 29 12 15 15 15 30 30 13 14 14 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 116.7839 117.0334 117.0415 117.071 122.2104 118.8946 118.895 112.8521 106.8176 116.6168 105.0656 115.022 98.2418 121.3158 118.6841 120.0 109.5936 108.8132 111.4481 110.9558 107.5979 108.4346 120.9579 119.0403 120.0018 120.0034 117.0257 122.9702 119.4569 120.5402 120.0029 119.9945 118.2649 121.7407 120.5386 119.464 119.9974 119.6774 119.6589 120.6637 119.6602 120.5602 119.7796 119.6711 122.6265 117.676 119.9982 119.6602 120.3417 119.9977 116.1996 123.8016 119.976 120.0149 120.0091 111.6501 111.6538 107.0789 112.461 106.7943 106.8067 107.0272 111.6859 111.6908 106.7349 106.7222 112.5639 107.166 111.56 111.5546 106.9644 106.9658 112.2745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 22 22 13 13 13 23 23 15 15 15 24 24 21 21 21 4 4 5 5 10 10 25 25 26 26 9 9 9 25 25 25 26 26 26 8 8 12 12 8 8 11 11 7 7 9 9 9 9 29 29 2 2 12 12 11 11 30 30 1 1 18 18 1 1 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 16 16 13 13 22 22 22 15 15 23 23 23 21 21 24 24 24 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 27 28 17 18 12 15 35 36 37 13 14 38 39 40 19 20 41 42 43 9 14 9 14 11 12 11 12 11 12 1 27 28 1 27 28 1 27 28 7 14 7 14 13 29 13 29 15 30 15 30 2 15 2 15 3 14 3 14 3 13 3 13 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 6 20 6 20 6 19 6 19 -149.9771 88.5344 -30.9884 150.0036 -29.9937 0.0011 179.998 63.4971 -63.3624 -179.9412 179.9984 0.0625 179.9662 -63.5549 63.5001 -179.9205 0.0049 179.8924 63.1225 -63.3389 179.9465 0.0027 -0.0755 179.9806 89.938 -89.9948 -155.0981 24.969 -46.4971 133.5701 178.467 -61.3426 57.1287 62.4534 -177.3562 -58.8849 -44.3732 75.8172 -165.7115 0.1186 -179.938 -179.9494 -0.0061 179.9429 0.2455 0.0091 -179.6882 179.9494 -0.0581 0.005 179.9975 179.9858 -0.0111 -0.3356 179.6675 0.0777 -179.9868 -179.9255 0.0101 179.9292 -0.007 -0.063 -179.9992 179.9874 -0.0246 -0.0153 179.9726 -179.9802 -1.8901 0.0225 178.1126 0.0077 179.9825 -179.9804 -0.0055 -0.0221 179.6052 -178.2058 1.4215 179.918 -0.0074 -0.0567 -179.9821 -179.9107 0.0147 0.4917 -179.5829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 258 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= 16653 NPrTT= 85639 LenC2= 13138 LenP2D= 40549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.07D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00256 0.00364 0.01228 0.01336 0.01340 0.01345 0.01623 0.01804 0.01989 0.02137 0.02150 0.02156 0.02157 0.02158 0.02158 0.02161 0.02164 0.02167 0.02169 0.02175 0.02183 0.02189 0.02193 0.02194 0.02201 0.02210 0.02224 0.03092 0.04793 0.05319 0.05640 0.05674 0.09247 0.09801 0.09896 0.10043 0.10085 0.10683 0.10740 0.10762 0.11097 0.12737 0.13444 0.15083 0.15575 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16008 0.16012 0.16021 0.16059 0.16084 0.21660 0.22036 0.22634 0.22942 0.23013 0.23147 0.23983 0.24089 0.24879 0.24973 0.24993 0.25000 0.25001 0.25043 0.25108 0.25253 0.25605 0.29594 0.30999 0.31439 0.33202 0.33464 0.33679 0.33959 0.34186 0.34193 0.34198 0.34203 0.34208 0.34218 0.34223 0.34232 0.34242 0.34667 0.35172 0.35229 0.35336 0.35415 0.35479 0.35565 0.37267 0.41114 0.41380 0.41530 0.41712 0.42345 0.42397 0.42599 0.43211 0.44767 0.45991 0.46304 0.46467 0.46603 0.46771 0.47336 0.49021 0.52301 0.52507 0.53516 0.56341 0.75789 0.79294 0.82048 RFO step: Lambda=-1.25860622D-08. 1 2 0.00083980 0.00000035 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.77822 2.66210 2.61854 2.77794 2.62856 2.77598 2.45076 2.44976 2.66189 2.76314 2.78733 2.87746 2.91037 2.08857 2.08107 2.68624 2.68193 2.09086 2.09895 2.68633 2.66594 2.06768 2.71805 2.64599 2.06314 2.68231 2.66994 2.65048 2.06771 2.67888 2.06735 2.68299 2.06758 2.67036 2.06767 2.09075 2.09069 2.07651 2.07684 2.09158 2.09141 2.07894 2.09447 2.09420 2.04852 2.05866 2.04210 2.04456 2.14105 2.06054 2.08152 1.95998 1.89899 1.95271 1.87685 1.88447 1.88810 2.21034 2.04582 2.02691 1.84589 1.92698 1.91340 1.92680 1.93704 1.91295 2.14191 2.01115 2.13008 2.14850 2.05074 2.08392 2.18243 2.01870 2.08204 2.10629 2.04907 2.12782 2.02424 2.18662 2.07232 2.01353 2.17867 2.09099 2.09805 2.07232 2.11281 2.09446 2.11449 2.07422 2.09762 2.11409 2.07148 2.09436 2.07443 2.11439 2.01102 2.18127 2.09090 1.93826 1.93826 1.82836 1.91989 1.91892 1.91833 1.83060 1.93942 1.93871 1.91881 1.91937 1.91547 1.83696 1.94502 1.94489 1.91311 1.91319 1.90937 3.11922 1.03471 -1.07450 -3.14146 0.00166 0.00760 -3.14101 1.06084 -1.08148 3.13162 -3.12762 0.01283 3.14005 -1.07058 1.06721 3.13223 -0.00928 -3.13999 1.07076 -1.06754 2.90995 -0.22155 -0.24461 2.90708 1.50976 -1.64838 -2.69781 0.42724 -0.61269 2.51236 2.97182 -1.22674 0.89796 0.88325 2.96788 -1.19061 -1.15039 0.93423 3.05893 -0.01622 3.11460 -3.14143 -0.01060 -3.13550 -0.00192 -0.00870 3.12489 -3.13089 0.01366 0.02073 -3.11791 -3.13100 0.01784 0.01874 -3.11560 -0.00197 3.14069 3.13304 -0.00749 3.13168 -0.01108 -0.01300 3.12742 -3.13955 0.00623 0.00059 -3.13681 3.14022 -0.00844 0.00022 3.13475 -0.00047 -3.13920 3.13683 -0.00189 -0.00115 3.13748 -3.13584 0.00279 3.14121 -0.00045 -0.00318 3.13834 -3.14041 0.00126 0.00421 -3.13730 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00001 0.00000 0.00004 0.00001 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00002 -0.00005 -0.00007 0.00010 -0.00008 -0.00006 0.00004 0.00002 0.00001 -0.00005 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0.00007 0.00006 0.00007 -0.00020 -0.00019 0.00006 0.00006 0.00008 -0.00058 -0.00055 -0.00061 -0.00058 0.00015 -0.00003 0.00010 -0.00008 -0.00006 -0.00024 -0.00098 -0.00102 -0.00095 -0.00099 -0.00102 -0.00095 -0.00090 -0.00093 -0.00086 -0.00013 -0.00015 0.00005 0.00002 0.00013 0.00014 -0.00004 -0.00002 0.00000 0.00006 0.00002 0.00009 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00006 -0.00007 -0.00012 -0.00001 -0.00002 0.00004 0.00002 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00003 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00004 0.00005 2.77836 2.66210 2.61854 2.77796 2.62857 2.77599 2.45074 2.44981 2.66186 2.76314 2.78730 2.87743 2.91027 2.08860 2.08108 2.68627 2.68189 2.09083 2.09895 2.68631 2.66594 2.06768 2.71806 2.64599 2.06314 2.68232 2.66993 2.65047 2.06771 2.67888 2.06735 2.68301 2.06758 2.67034 2.06767 2.09075 2.09068 2.07651 2.07683 2.09158 2.09141 2.07893 2.09447 2.09421 2.04847 2.05863 2.04207 2.04456 2.14102 2.06056 2.08152 1.96009 1.89899 1.95264 1.87675 1.88460 1.88801 2.21026 2.04588 2.02694 1.84585 1.92692 1.91340 1.92691 1.93702 1.91295 2.14195 2.01114 2.13005 2.14850 2.05073 2.08393 2.18243 2.01871 2.08203 2.10629 2.04914 2.12775 2.02424 2.18662 2.07233 2.01354 2.17868 2.09096 2.09805 2.07233 2.11279 2.09448 2.11452 2.07416 2.09764 2.11406 2.07148 2.09437 2.07439 2.11442 2.01102 2.18130 2.09087 1.93827 1.93825 1.82835 1.91989 1.91892 1.91835 1.83058 1.93942 1.93871 1.91882 1.91937 1.91548 1.83696 1.94504 1.94488 1.91310 1.91321 1.90935 3.11935 1.03476 -1.07441 -3.14152 0.00156 0.00749 -3.14111 1.06107 -1.08126 3.13184 -3.12767 0.01273 3.14012 -1.07052 1.06728 3.13203 -0.00947 -3.13993 1.07082 -1.06746 2.90937 -0.22210 -0.24522 2.90650 1.50990 -1.64841 -2.69771 0.42716 -0.61275 2.51212 2.97084 -1.22776 0.89701 0.88227 2.96685 -1.19157 -1.15129 0.93330 3.05807 -0.01635 3.11445 -3.14137 -0.01058 -3.13538 -0.00178 -0.00873 3.12487 -3.13089 0.01372 0.02075 -3.11783 -3.13099 0.01784 0.01874 -3.11561 -0.00198 3.14072 3.13304 -0.00744 3.13168 -0.01114 -0.01307 3.12730 -3.13956 0.00621 0.00063 -3.13679 3.14026 -0.00838 0.00022 3.13476 -0.00052 -3.13923 3.13680 -0.00191 -0.00117 3.13743 -3.13587 0.00273 3.14124 -0.00044 -0.00317 3.13834 -3.14040 0.00128 0.00425 -3.13725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.004290 0.000840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.550534e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 10 10 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 10 16 13 22 15 23 7 7 21 24 11 9 10 25 26 11 12 27 28 14 13 29 15 15 30 17 18 19 31 20 32 21 33 21 34 35 36 37 38 39 40 41 42 43 1.4702 1.4087 1.3857 1.47 1.391 1.469 1.2969 1.2964 1.4086 1.4622 1.475 1.5227 1.5401 1.1052 1.1013 1.4215 1.4192 1.1064 1.1107 1.4215 1.4108 1.0942 1.4383 1.4002 1.0918 1.4194 1.4129 1.4026 1.0942 1.4176 1.094 1.4198 1.0941 1.4131 1.0942 1.1064 1.1063 1.0988 1.099 1.1068 1.1067 1.1001 1.1083 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 15 21 4 4 5 9 9 9 10 10 25 8 8 11 1 1 1 8 8 27 7 7 9 9 9 13 2 2 12 11 11 15 3 3 13 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 2 2 2 35 35 36 3 3 3 38 38 39 6 6 6 41 41 42 1 2 3 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 22 23 24 5 11 11 10 25 26 25 26 26 11 12 12 8 27 28 27 28 28 9 14 14 13 29 29 12 15 15 15 30 30 13 14 14 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.3716 117.9525 117.0036 117.1447 122.6732 118.0604 119.262 112.2985 108.8039 111.8819 107.5357 107.972 108.1802 126.6434 117.2171 116.1333 105.7619 110.4078 109.6296 110.3973 110.9839 109.6041 122.7226 115.2303 122.0445 123.1002 117.4985 119.3997 125.0439 115.6629 119.292 120.6815 117.4032 121.9152 115.9806 125.2842 118.7352 115.3667 124.8283 119.8049 120.2093 118.7352 121.0551 120.0035 121.1515 118.8438 120.1846 121.1282 118.6869 119.9982 118.8561 121.1455 115.223 124.9776 119.7995 111.0544 111.0542 104.7575 110.0017 109.9458 109.9123 104.8856 111.1206 111.0797 109.9399 109.9716 109.7484 105.25 111.4416 111.4338 109.6131 109.6176 109.3988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 22 22 13 13 13 23 23 15 15 15 24 24 21 21 21 4 4 5 5 10 10 25 25 26 26 9 9 9 25 25 25 26 26 26 8 8 12 12 8 8 11 11 7 7 9 9 9 9 29 29 2 2 12 12 11 11 30 30 1 1 18 18 1 1 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 16 16 13 13 22 22 22 15 15 23 23 23 21 21 24 24 24 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 27 28 17 18 12 15 35 36 37 13 14 38 39 40 19 20 41 42 43 9 14 9 14 11 12 11 12 11 12 1 27 28 1 27 28 1 27 28 7 14 7 14 13 29 13 29 15 30 15 30 2 15 2 15 3 14 3 14 3 13 3 13 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 6 20 6 20 6 19 6 178.7181 59.2848 -61.5641 -179.9925 0.0953 0.4355 -179.9664 60.7819 -61.9645 179.4286 -179.1994 0.7349 179.9118 -61.3396 61.1467 179.4636 -0.532 -179.9083 61.3502 -61.1654 166.7278 -12.6938 -14.015 166.5633 86.5027 -94.4452 -154.573 24.4792 -35.1044 143.9477 170.2727 -70.287 51.4492 50.6065 170.0468 -68.217 -65.9126 53.5277 175.2638 -0.9294 178.4535 -179.9904 -0.6076 -179.6511 -0.1098 -0.4982 179.043 -179.3865 0.7826 1.1875 -178.6434 -179.3932 1.0222 1.0738 -178.5107 -0.1128 179.9484 179.5099 -0.429 179.4323 -0.635 -0.7446 179.1881 -179.8831 0.3568 0.0339 -179.7262 179.9212 -0.4833 0.0125 179.6081 -0.0272 -179.8627 179.7273 -0.1082 -0.0656 179.7645 -179.6705 0.1597 179.9782 -0.026 -0.1823 179.8135 -179.9324 0.0723 0.2415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1849999999998 AuxInfo=1/0/N:24,22,23,19,20,17,18,8,10,12,14,9,21,16,11,13,15,7,4,5,6,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:43OOOO1O1ONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s1s8;s7s9;s9;s2s12;s11;s3s13s14;s1;s16;s16;s17;s18;s6s19s20;s2;s3;s6;s8;s8;s10;s10;s12;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.800542 0.000000 7.773010 2.779158 0.000000 5.693073 6.266584 4.935949 0.000000 3.668052 6.286352 5.922434 2.195176 0.000000 5.511767 10.423289 11.927815 10.678545 8.925663 0.000000 4.550549 5.574018 4.809000 1.253581 1.253734 9.667225 0.000000 2.413225 4.866685 5.646261 4.157577 2.495000 7.622170 2.904111 0.000000 3.751983 3.655144 4.151752 3.577713 2.747474 8.619924 2.451581 1.494728 0.000000 1.421994 5.569297 6.396711 4.722117 2.988471 6.281944 3.553529 1.530373 2.520509 0.000000 4.603582 4.151834 3.655234 2.305946 2.306079 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0.40700 0.34203 1.13220 0.85948 0.93819 0.87987 1.14622 1.25534 1.07517 0.32517 0.41006 0.21793 1.15951 0.83050 0.89583 0.58653 0.96926 1.02492 0.98026 0.10900 0.18657 0.23327 1.17418 0.81405 0.72184 0.69347 0.85038 0.96921 0.88998 0.07604 0.23186 0.17770 1.17432 0.81379 0.75530 0.37313 0.88893 0.92087 0.80417 -0.10059 -0.12358 0.05292 1.17435 0.81411 0.74815 0.60467 0.76764 0.94452 0.90069 0.02145 0.18167 0.15424 1.17420 0.81374 0.75575 0.37667 0.93824 0.80431 0.89976 -0.06989 -0.01689 0.12817 1.17424 0.81393 0.74442 0.55922 0.89660 0.92759 0.84905 0.22235 0.12396 0.26784 1.17434 0.81382 0.77692 0.27579 0.93278 0.78608 0.86356 0.04264 -0.02161 0.11300 1.17423 0.81392 0.74503 0.57652 0.90792 0.92234 0.84059 0.20728 0.16273 0.24221 1.17429 0.81391 0.77127 0.27381 0.80671 0.93738 0.85283 -0.01419 0.01859 0.10304 1.17435 0.81401 0.77558 0.25332 0.81802 0.82531 0.93901 -0.06069 0.16172 -0.05694 1.17431 0.81410 0.75016 0.52812 0.90332 0.81204 0.93169 0.04009 0.22176 0.18259 1.17427 0.81404 0.74623 0.53573 0.92655 0.82336 0.91039 0.12339 0.23275 0.10933 1.17431 0.81412 0.74971 0.52005 0.92578 0.81375 0.90827 0.12536 0.20815 0.09002 1.17427 0.81405 0.74541 0.52359 0.90580 0.82803 0.92856 0.04976 0.25966 0.15488 1.17436 0.81403 0.77671 0.25727 0.80393 0.82870 0.94704 0.03583 0.14403 -0.12216 1.17427 0.81428 0.74904 0.68493 0.86732 0.89767 0.90644 0.13913 0.18580 0.14540 1.17427 0.81428 0.74889 0.68628 0.88154 0.87927 0.90930 0.16580 0.15581 0.15279 1.17428 0.81431 0.74853 0.67782 0.98221 0.94569 0.73915 0.23443 0.17674 0.06946 0.51839 0.27311 0.50797 0.19440 0.52097 0.24200 0.51977 0.27220 0.51659 0.20403 0.50948 0.17829 0.51549 0.22759 0.52073 0.22534 0.51529 0.23127 0.52043 0.23126 0.51596 0.25431 0.51575 0.25245 0.51480 0.22413 0.51524 0.22655 0.51572 0.25339 0.51560 0.25245 0.51668 0.23380 0.51711 0.26342 0.51683 0.26063 -1.5680 6.2264 -1.3624 6.5637 -131.7990 -153.1120 -126.4783 2.2008 -7.7900 1.3194 5.3307 -15.9823 10.6515 2.2008 -7.7900 1.3194 -120.0807 92.0433 -0.1458 33.8746 -2.9897 -107.2222 23.3238 7.1304 29.0698 -29.6848 -12428.1541 -2426.5879 -950.1479 348.2612 -59.6982 -197.0323 40.4866 12.8777 -16.7772 -2798.0191 -1940.8042 -535.8356 -158.2454 -135.3184 10.5638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1849999999998 AuxInfo=1/0/N:24,22,23,19,20,17,18,8,10,12,14,9,21,16,11,13,15,7,4,5,6,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:43OOOO1O1ONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s1s8;s7s9;s9;s2s12;s11;s3s13s14;s1;s16;s16;s17;s18;s6s19s20;s2;s3;s6;s8;s8;s10;s10;s12;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.866855 0.000000 7.921971 2.647771 0.000000 6.142465 6.306458 5.017035 0.000000 4.022763 6.475827 6.081037 2.275447 0.000000 5.637642 11.629097 12.703402 10.739632 8.628416 0.000000 4.879678 5.670010 4.924945 1.296885 1.296357 9.668222 0.000000 2.400711 4.991216 5.794531 4.401764 2.808204 7.939639 3.127750 0.000000 3.775232 3.779808 4.278272 3.680543 2.891770 9.069782 2.542262 1.522684 0.000000 1.470172 5.728589 6.553749 4.996222 3.098886 6.541167 3.717936 1.540099 2.543634 0.000000 4.760560 4.200901 3.760223 2.378481 2.392790 9.820004 1.474992 2.631142 1.421499 3.444950 0.000000 4.529855 2.480980 3.694621 4.780588 4.296157 9.671130 3.796508 2.511870 1.419218 3.390927 2.410814 0.000000 5.885122 1.385670 2.399265 4.979813 5.099309 10.846685 4.289125 3.841885 2.488211 4.652037 2.817353 1.410754 0.000000 6.076931 3.672466 2.478993 2.708025 3.623628 10.999683 2.446204 3.924553 2.487117 4.702637 1.421544 2.801733 2.442498 0.000000 6.563867 2.390639 1.390976 4.104504 4.825614 11.480755 3.753326 4.409740 2.890339 5.207820 2.452069 2.458569 1.438330 1.400197 0.000000 1.408722 7.895231 8.953778 7.091586 4.925991 4.235684 5.878569 3.728504 4.978525 2.459733 5.866376 5.679025 6.972142 7.141165 7.633382 0.000000 2.390088 9.041434 10.240430 8.262184 6.028047 3.689264 7.062048 4.779175 6.159781 3.734880 7.105120 6.824841 8.170124 8.421460 8.903808 1.419419 0.000000 2.500831 8.069689 8.962907 7.202513 5.183868 3.775504 6.065993 4.403022 5.363013 2.895241 6.077401 6.026534 7.168746 7.229017 7.721492 1.412872 2.450423 0.000000 3.690627 10.181067 11.375193 9.358051 7.129900 2.388398 8.197842 6.090140 7.406826 4.904693 8.296652 8.046068 9.348748 9.582911 10.067087 2.446506 1.402576 2.827438 0.000000 3.774479 9.341522 10.252941 8.448847 6.443498 2.502626 7.369317 5.812691 6.771971 4.312296 7.448399 7.394265 8.500636 8.566749 9.051190 2.451305 2.827269 1.417600 2.450857 0.000000 4.235997 10.322025 11.387147 9.447298 7.315637 1.408610 8.338443 6.531245 7.676339 5.142450 8.452556 8.300652 9.501546 9.653608 10.139095 2.830618 2.446515 2.451430 1.419777 1.413092 0.000000 6.732731 1.470023 4.117019 7.381904 7.173439 11.310475 6.569936 5.171924 4.307399 5.822694 5.107293 2.888372 2.447583 4.889245 3.743143 7.704254 8.715207 7.972988 9.823258 9.183459 10.040544 0.000000 8.822430 4.116553 1.468987 4.832761 6.371418 13.512883 5.116132 6.684483 5.173845 7.412736 4.292900 4.896950 3.740948 2.871601 2.438907 9.826479 11.145845 9.762236 12.259174 11.028725 12.212283 5.585384 0.000000 6.532833 12.055229 12.995670 11.133402 9.159372 1.462192 10.133158 8.685876 9.657393 7.198531 10.295810 10.233039 11.298282 11.375981 11.849159 5.134155 4.894646 4.306292 3.724423 2.889359 2.449812 11.808039 13.737295 0.000000 2.526657 4.917615 6.164692 5.373395 3.868804 8.079678 4.135863 1.105222 2.150577 2.149218 3.462544 2.583583 3.980414 4.607996 4.830318 3.886824 4.735530 4.755910 6.089174 6.117968 6.684238 4.809149 7.206981 8.931737 0.000000 2.661656 5.826073 6.341652 4.082577 2.325272 8.153196 2.885135 1.101255 2.186606 2.152046 2.859180 3.374973 4.606870 4.238972 4.960898 3.983001 4.884201 4.777806 6.215538 6.144964 6.759083 6.099334 7.072289 8.965357 1.787117 0.000000 2.126034 6.245788 6.654070 4.430679 2.461741 6.513633 3.240010 2.187212 2.888256 1.106433 3.338824 3.961410 5.063255 4.598779 5.335746 2.753805 4.077914 2.843696 5.104931 4.196998 5.158721 6.546002 7.321914 7.039661 3.072603 2.452314 0.000000 2.119490 5.242745 6.295007 5.544036 3.913452 6.526684 4.300311 2.197900 2.750909 1.110718 3.737358 3.177168 4.332707 4.776588 5.034021 2.760083 4.077438 2.865257 5.109144 4.217691 5.171443 5.231236 7.260748 7.061317 2.555732 3.086379 1.811781 0.000000 4.291740 2.749584 4.565936 5.758629 4.980398 9.343082 4.686487 2.648760 2.155314 3.415951 3.398928 1.094168 2.168625 3.895753 3.450219 5.411709 6.435637 5.874125 7.651712 7.198820 7.991257 2.556251 5.864291 9.980734 2.286589 3.612713 4.230281 3.077796 0.000000 6.862746 4.570613 2.788701 2.290649 3.856546 11.629226 2.578767 4.782911 3.449547 5.491999 2.154380 3.892156 3.451036 1.091767 2.183765 7.875740 9.165208 7.891186 10.292088 9.188300 10.308713 5.875156 2.584298 11.943750 5.554364 4.934081 5.210448 5.639435 4.985965 0.000000 2.568184 9.141188 10.422426 8.425137 6.193521 4.566586 7.220291 4.762971 6.237077 4.034784 7.247269 6.888963 8.281183 8.595619 9.064482 2.169179 1.094184 3.433144 2.178949 3.921286 3.445671 8.758304 11.359775 5.865120 4.551817 4.748768 4.512609 4.506415 6.437358 9.365928 0.000000 2.792052 7.399212 8.115847 6.518742 4.690823 4.664150 5.427638 4.122167 4.809614 2.590880 5.389739 5.460700 6.478442 6.435805 6.926528 2.189107 3.450408 1.093993 3.921282 2.168579 3.434212 7.441740 8.861769 4.948883 4.637808 4.601313 2.344197 2.381738 5.450596 7.059909 4.345935 0.000000 4.568937 11.095098 12.365501 10.288601 8.033968 2.564604 9.134137 6.958049 8.333442 5.875965 9.255198 8.957770 10.288365 10.565954 11.045551 3.445970 2.179662 3.921379 1.094116 3.433177 2.168916 10.666789 13.269743 4.023034 6.868372 7.016931 6.114994 6.116830 8.506631 11.283163 2.532633 5.015099 0.000000 4.662811 9.662762 10.445688 8.749076 6.897302 2.794998 7.747518 6.489966 7.277636 4.953168 7.836410 7.863797 8.852933 8.848219 9.321275 3.434299 3.921290 2.168853 3.450988 1.094162 2.189383 9.570384 11.156747 2.588969 6.880986 6.872669 4.703775 4.730991 7.740363 9.407651 5.015188 2.473424 4.345990 0.000000 6.143995 2.133921 4.642797 7.484137 7.019832 10.389167 6.561586 4.904315 4.215105 5.281815 5.147649 2.873585 2.768722 5.112828 4.109173 6.976407 7.990354 7.154057 9.016618 8.296208 9.159442 1.106377 6.089761 10.843390 4.548493 5.929538 6.033734 4.541447 2.362207 6.134075 8.121316 6.636207 9.871778 8.649060 0.000000 6.517110 2.133893 4.641928 7.441584 7.114007 11.337991 6.583479 4.917482 4.233327 5.759790 5.166343 2.884170 2.776960 5.122141 4.114796 7.590487 8.489968 8.052056 9.668937 9.299468 10.041104 1.106344 6.083605 11.963743 4.377570 5.759359 6.577528 5.318909 2.356004 6.138194 8.397216 7.637452 10.447673 9.801774 1.812573 0.000000 7.787032 2.047280 4.498164 8.292534 8.219405 12.190165 7.555704 6.270713 5.373249 6.890555 6.082619 3.956074 3.314481 5.704043 4.437191 8.712533 9.703614 8.934329 10.771946 10.096459 10.957017 1.098841 5.926299 12.644433 5.890274 7.193175 7.602189 6.246947 3.650776 6.617882 9.753362 8.389421 11.601895 10.437612 1.805815 1.805418 0.000000 9.803966 4.514504 2.048224 5.906298 7.467880 14.432332 6.215007 7.675338 6.154619 8.395305 5.358495 5.723043 4.447330 3.941854 3.312830 10.794647 12.117322 10.700543 13.218526 11.945534 13.146205 5.939653 1.099014 14.619478 8.132148 8.107912 8.342269 8.169244 6.613883 3.677776 12.337083 9.783629 14.232677 12.037792 6.513747 6.504865 6.086000 0.000000 8.667569 4.642780 2.134173 4.497195 6.066162 13.068794 4.850914 6.684140 5.217160 7.217966 4.207698 5.122619 4.107669 2.854076 2.760689 9.562917 10.924894 9.363124 11.964440 10.569337 11.809370 6.090402 1.106817 13.200091 7.336312 7.064143 6.984541 7.055298 6.132706 2.372525 11.230929 8.405993 13.003461 10.611883 6.421140 6.665741 6.500202 1.806253 0.000000 8.914614 4.630084 2.133597 4.419235 6.160148 13.814264 4.867835 6.673586 5.213222 7.554615 4.215397 5.109946 4.098079 2.860210 2.758655 9.998526 11.273423 10.046044 12.441519 11.354072 12.484712 6.075245 1.106727 14.115309 7.210362 6.902440 7.440836 7.559140 6.110594 2.380806 11.409503 9.198262 13.423492 11.552111 6.655467 6.397965 6.487342 1.806530 1.810437 0.000000 7.523770 13.114301 14.090511 12.191848 10.201589 2.048049 11.200623 9.728778 10.733895 8.257843 11.384211 11.302045 12.377440 12.473739 12.945218 6.116279 5.720171 5.374694 4.436294 3.963182 3.330289 12.826081 14.835397 1.100125 9.940168 9.983201 8.112472 8.132220 11.019393 13.038262 6.614601 6.046311 4.495067 3.682580 11.848130 12.968843 13.645969 15.713946 14.292686 15.214868 0.000000 6.541593 11.550412 12.569750 11.121649 9.227597 2.133371 10.099255 8.584910 9.448786 7.077061 10.123594 9.893789 10.887881 11.120333 11.482869 5.186803 5.128374 4.227333 4.096828 2.872622 2.774098 11.261469 13.354923 1.108344 8.800184 8.994624 6.984166 6.771272 9.611646 11.724333 6.137853 4.736658 4.525876 2.376927 10.255521 11.487994 12.039868 14.186967 12.822802 13.808987 1.804791 0.000000 6.539320 12.039701 12.758324 10.614629 8.713563 2.133168 9.698033 8.577500 9.488544 7.077502 9.985235 10.171405 11.199647 11.049067 11.621778 5.184337 5.122357 4.229404 4.090464 2.876729 2.772596 11.927491 13.395203 1.108205 8.955408 8.790149 6.751100 7.014394 10.036510 11.529743 6.128772 4.739054 4.516181 2.385955 10.998449 12.116394 12.794411 14.294805 12.794495 13.748881 1.804728 1.808996 0.000000 0.4205227 0.0814163 0.0752684 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= 263 263 263 263 263 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 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= 16653 NPrTT= 85639 LenC2= 12813 LenP2D= 39396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.67D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 260 261 261 261 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1163.21848204271 -1163.31963467459 -0.101152631879 -1156.97742016616 6.342214508437 -1163.39429166729 -6.416871501139 -1162.32409797275 1.070193694540 -1163.62709389724 -1.302995924487 -1163.65782611102 -0.030732213776 -1163.66815980429 -0.010333693268 -1163.66894126288 -0.000781458592 -1163.66943436446 -0.000493101583 -1163.66953056620 -0.000096201743 -1163.66954164108 -0.000011074873 -1163.66954758773 -0.000005946654 -1163.66955509199 -0.000007504256 -1163.66963048904 -0.000075397056 -1163.66963062299 -0.000000133948 -1163.66963077850 -0.000000155507 -1163.66963089660 -0.000000118101 -1163.66963092613 -0.000000029537 -1163.66963093482 -0.000000008687 -1163.66963093546 -0.000000000637 -1163.66963093546 -0.000000000004 -1163.66963093549 -0.000000000028 -1163.66963094 23 1.160264108365e+03 -6.685904503698e+03 2.379235669032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 2818572288 MDV= 2066315538 LenX= 2066315538 LenY= 2066237813 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.16879353e-01 2.44965785e+00 -5.36000745e-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 8 8 8 8 8 8 7 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 -0.004470468 -0.013878008 0.033069254 -0.028042671 0.009524909 -0.013522881 -0.008643215 0.032810501 0.003279873 -0.040984140 -0.027912073 -0.028986397 0.041509003 -0.028594454 0.012388466 0.034261980 0.007829961 0.014794812 -0.003217853 0.010046761 0.000845650 0.018506940 0.020233514 0.037074104 0.016676431 -0.014828104 0.009180689 -0.021593743 -0.006754325 -0.009518356 -0.005700659 0.021644700 0.000086407 0.004069128 -0.015078067 -0.002325239 0.020195547 0.017002570 0.014874933 -0.000826983 -0.005150963 -0.001733549 -0.011635947 -0.027069407 -0.013200042 -0.005733622 0.000307460 -0.009290034 0.008356455 -0.002214543 0.011982726 0.004843882 0.004905966 -0.013415392 0.007057188 -0.002506092 0.012402889 -0.015277273 -0.002489674 -0.009086399 -0.011844493 -0.000555392 -0.010920491 0.002747651 0.022089650 0.007076413 -0.019480832 0.001046084 -0.010722657 0.014635080 0.007954408 -0.009330639 0.003410297 0.012069822 0.001412580 -0.000639757 -0.008694302 -0.012536289 -0.004360995 -0.004014479 -0.007585607 0.002801936 0.006723570 -0.002792580 0.000444065 0.003380734 0.001898704 -0.001485464 -0.003061819 -0.001531989 -0.002784852 -0.002252040 0.004400547 -0.005823974 -0.001731710 -0.001125720 0.005273940 0.001400957 0.001648010 0.004646251 0.002670821 -0.003867043 0.008338349 -0.002878344 -0.000355138 0.004767027 -0.004398954 0.005930387 -0.005264336 0.002787563 -0.002284849 -0.001899647 0.006245101 0.000450372 0.004299772 -0.007314568 -0.003633425 0.000810029 -0.008813688 0.002567497 0.005498975 0.000942798 0.003282036 -0.008080015 0.003019530 -0.004308228 -0.005358987 -0.004446372 -0.006573408 0.041509003 0.012837508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.71610832143 -1163.71613431864 -0.000025997206 -1163.71613381786 0.000000500775 -1163.71613431216 -0.000000494299 -1163.71613445337 -0.000000141208 -1163.71613452639 -0.000000073018 -1163.71613452763 -0.000000001236 -1163.71613452777 -0.000000000138 -1163.71613452771 0.000000000054 -1163.71613453 9 1.158361666613e+03 -6.577173385603e+03 2.326281155700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 2818572288 MDV= 2066315538 LenX= 2066315538 LenY= 2066237813 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 -18.822658 -18.812537 -18.791368 -18.790464 -18.784397 -18.782949 -14.203341 -9.998442 -9.991787 -9.973927 -9.971796 -9.963553 -9.954404 -9.954054 -9.952717 -9.952093 -9.946091 -9.933647 -9.933099 -9.912352 -9.904557 -9.903999 -9.900010 -9.899669 -1.099432 -1.006173 -0.985915 -0.959588 -0.958743 -0.942670 -0.818584 -0.770059 -0.745599 -0.736665 -0.695845 -0.681285 -0.679504 -0.669676 -0.656294 -0.628978 -0.613870 -0.581892 -0.571612 -0.548053 -0.531462 -0.521790 -0.504300 -0.487044 -0.484517 -0.481444 -0.462506 -0.458983 -0.449308 -0.439816 -0.433948 -0.430871 -0.427307 -0.425657 -0.419750 -0.406656 -0.402439 -0.399167 -0.393183 -0.382141 -0.379394 -0.376560 -0.368961 -0.357640 -0.355208 -0.347221 -0.340796 -0.324317 -0.319779 -0.309706 -0.306043 -0.297980 -0.296537 -0.291290 -0.280506 -0.271933 -0.259852 -0.250234 -0.241204 -0.237569 -0.228657 -0.222258 -0.207459 -0.169856 -0.129595 -0.055653 -0.039296 -0.034531 -0.010070 0.007875 0.040775 0.048174 0.054372 0.062192 0.072645 0.080508 0.081264 0.087599 0.092550 0.099982 0.104560 0.112897 0.118667 0.125934 0.140663 0.141565 0.149173 0.150569 0.153207 0.155696 0.157282 0.160350 0.163496 0.166660 0.172003 0.173172 0.178309 0.186839 0.189126 0.199589 0.200898 0.207013 0.211705 0.213640 0.217328 0.222094 0.235154 0.237407 0.246384 0.257584 0.260740 0.264322 0.273702 0.274758 0.279409 0.284063 0.288192 0.291522 0.297762 0.301346 0.305288 0.309920 0.312309 0.332693 0.337926 0.343475 0.346265 0.350131 0.362130 0.367025 0.372552 0.375786 0.378226 0.386571 0.388995 0.396555 0.397789 0.401531 0.410305 0.415024 0.422448 0.423872 0.428099 0.435635 0.438043 0.441263 0.454584 0.463320 0.471189 0.489207 0.494906 0.503975 0.508339 0.512242 0.531363 0.550810 0.555282 0.566354 0.579042 0.587676 0.591444 0.612664 0.623616 0.627469 0.645784 0.651360 0.662362 0.669338 0.687497 0.710554 0.721983 0.725390 0.729566 0.749088 0.758786 0.775413 0.785903 0.791668 0.819391 0.831117 0.839625 0.845762 0.846505 0.865354 0.882207 0.900967 0.908027 0.915415 0.919735 0.932566 0.942110 0.960025 0.992237 1.001236 1.015022 1.025897 1.032501 1.041038 1.042577 1.045835 1.047861 1.048283 1.070215 1.072867 1.082221 1.090540 1.098760 1.110418 1.123755 1.133934 1.143512 1.164683 1.182416 1.197116 1.210522 1.260573 1.298201 1.311112 1.326552 1.351292 1.382251 1.434762 1.454338 1.489468 1.600979 1.743492 1.756155 1.779706 1.799673 1.845326 22.261992 22.284400 22.491640 22.501083 22.515856 22.521974 22.534502 22.553631 22.577821 22.598164 22.629078 22.656537 22.670354 22.693321 22.713310 22.773308 22.781978 31.355211 41.465740 41.529484 41.543884 41.553335 41.569878 41.587427 29.115961 29.116151 29.116611 29.116895 29.116634 29.116099 22.047007 15.955224 15.955170 15.953547 15.958018 15.958099 15.957063 15.957111 15.955174 15.958562 15.958406 15.952992 15.952538 15.955506 15.955099 15.954518 15.954520 15.955178 2.484928 2.495151 2.602444 2.524526 2.532858 2.813757 1.620371 1.574801 1.837013 1.655829 1.674349 1.766436 1.609835 1.691937 1.718193 1.808387 1.851551 1.662883 1.443244 1.582370 1.949299 1.609856 1.636395 1.810800 1.407302 1.653543 1.714362 1.700921 1.973727 1.218473 1.639302 1.714460 1.327737 1.181127 1.489310 1.150129 1.437525 1.252526 1.389827 1.341448 1.190528 1.494772 1.209087 1.539770 1.312714 1.413195 1.532646 1.237568 1.525440 2.065907 1.685011 2.236838 1.609837 1.520741 2.163515 2.011219 2.419342 2.352899 1.755413 1.787994 2.506334 1.239100 1.943811 1.886142 2.518133 1.624320 1.989877 1.388571 1.766300 2.009737 2.043832 1.916733 2.217658 2.184206 1.372864 1.407024 1.865292 1.383333 1.276738 1.358829 1.828452 1.847246 1.496719 1.732634 1.714941 1.443068 1.282903 1.649034 1.419620 1.664325 1.225828 1.933890 1.462642 1.640432 1.200090 1.777159 1.514658 1.963874 1.598525 1.616554 2.150632 1.903556 1.298073 1.105765 2.400796 1.184136 1.161628 1.804892 1.842195 1.769005 1.886581 1.466898 1.526785 1.508821 1.831793 1.458151 1.890432 1.762486 1.245891 2.100583 1.414511 1.406894 1.696394 1.429245 1.901478 1.742284 1.972162 1.922480 2.179554 2.118352 1.627879 1.584858 2.022725 1.900976 1.844196 1.638124 2.306178 2.001233 2.001159 1.727933 1.812736 1.677787 1.859493 2.028613 2.218266 2.114458 1.661028 1.959243 2.095751 1.803533 1.964873 2.052429 2.076577 2.080302 2.115037 2.411232 2.546422 2.248068 2.742439 2.041608 2.387831 2.434046 2.637782 2.367837 2.120312 2.729389 1.998563 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13232 0.85936 0.94299 0.91119 0.95639 1.30983 1.16492 0.16106 0.46054 0.37327 1.13234 0.85932 0.94930 0.89971 1.20334 1.01327 1.20991 0.37375 0.19988 0.37683 1.13234 0.85933 0.94825 0.90059 1.04562 1.18339 1.19840 0.23949 0.35730 0.36423 1.13275 0.85884 0.98920 0.93018 1.12248 1.14364 1.02312 0.32609 0.34864 0.34702 1.13274 0.85884 0.98785 0.93682 0.89396 1.30795 1.09009 0.19531 0.43264 0.38232 1.13233 0.85937 0.94501 0.90231 1.07399 1.30210 1.05248 0.30276 0.46736 0.23255 1.15966 0.83047 0.89229 0.65655 0.94513 0.99603 0.96615 0.07469 0.18754 0.27973 1.17423 0.81411 0.72205 0.70497 0.83762 0.96348 0.88821 0.06314 0.24948 0.15718 1.17439 0.81387 0.75358 0.40706 0.88311 0.88229 0.81055 -0.08206 -0.12867 0.00994 1.17442 0.81412 0.74628 0.63213 0.74252 0.96579 0.87270 0.02401 0.20268 0.12891 1.17433 0.81380 0.75278 0.45832 0.91276 0.78517 0.88572 -0.07448 -0.01495 0.11338 1.17429 0.81399 0.74256 0.57199 0.88389 0.90607 0.85729 0.18785 0.12885 0.26885 1.17442 0.81386 0.77441 0.33016 0.90604 0.78127 0.85165 0.07159 -0.01390 0.11388 1.17426 0.81398 0.74331 0.58225 0.88785 0.91240 0.85199 0.17359 0.15146 0.23880 1.17438 0.81392 0.76873 0.33537 0.78596 0.92266 0.84597 0.00268 0.03522 0.09496 1.17443 0.81407 0.77374 0.29764 0.79389 0.82974 0.91567 -0.08797 0.18484 -0.04371 1.17435 0.81412 0.75014 0.54422 0.90449 0.78947 0.93126 0.02458 0.24483 0.17589 1.17431 0.81412 0.74471 0.54178 0.92866 0.80716 0.90012 0.09196 0.27010 0.07112 1.17436 0.81413 0.75112 0.53690 0.93793 0.78619 0.89968 0.10970 0.23803 0.07917 1.17432 0.81411 0.74396 0.53982 0.89975 0.80944 0.92528 0.01409 0.27977 0.15099 1.17445 0.81407 0.77363 0.31517 0.77865 0.82903 0.92716 -0.00728 0.18725 -0.10605 1.17435 0.81429 0.74957 0.69381 0.91589 0.84515 0.87456 0.17614 0.15297 0.13971 1.17435 0.81430 0.74931 0.69376 0.88141 0.88078 0.87303 0.16952 0.15829 0.14254 1.17435 0.81432 0.74787 0.68533 0.96635 0.94831 0.72040 0.22902 0.18132 0.06979 0.51244 0.26287 0.50626 0.22653 0.51167 0.23599 0.51498 0.27968 0.51426 0.22420 0.50483 0.19340 0.51211 0.23763 0.51652 0.23760 0.51171 0.23779 0.51575 0.24736 0.51098 0.26006 0.51096 0.25955 0.51177 0.23211 0.51222 0.23619 0.51109 0.26074 0.51083 0.25838 0.51328 0.24363 0.51194 0.27148 0.51173 0.26902 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 O O O O O O N 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 -0.271878 -0.217645 -0.228943 -0.221938 -0.218531 -0.270262 0.011769 -0.574465 0.475922 -0.303564 0.193178 -0.535632 0.196607 -0.529899 0.220139 0.347643 -0.353350 -0.344039 -0.327195 -0.351518 0.313925 -0.536440 -0.537303 -0.537065 0.224691 0.267205 0.252345 0.205342 0.261541 0.301767 0.250268 0.245878 0.250499 0.236896 0.228963 0.229496 0.256113 0.251592 0.228178 0.230792 0.243086 0.216575 0.219259 0.00000 -1.05790016e+00 2.26207814e+00 -3.90274690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6889 5.7496 -0.9920 6.4244 -128.1881 -149.6812 -125.8381 -2.1451 -10.3331 1.0260 6.3811 -15.1120 8.7310 -2.1451 -10.3331 1.0260 -114.0191 73.6269 2.9843 -3.1406 -7.2848 -131.9693 18.5471 7.5113 48.6370 -33.5876 -13840.1862 -2063.8940 -1123.8681 535.2220 -52.5376 -67.6526 -127.5513 99.3408 -165.7453 -2970.3479 -2144.8938 -513.2844 -132.2651 -103.0938 38.8280 0 -1163.7161345 7.644E-9 9.756E-6 4.7441573,-11.2354365,6.4912791,-1.5948613,-7.6824067,0.7628332 C01 [X(C17H19N1O6)] -1.0579002 2.2620781 -0.3902747 @ 0.000024682 -0.000009203 0.000016095 0.000003999 0.000006754 -0.000001641 -0.000008603 -0.000000463 -0.000000728 0.000002172 -0.000001267 -0.000000725 0.000023960 -0.000013657 -0.000006783 -0.000014847 0.000002213 0.000000513 -0.000033464 0.000017244 -0.000002243 0.000014001 0.000004108 -0.000036499 -0.000001256 0.000038690 0.000019695 -0.000046138 -0.000004482 -0.000001399 -0.000003220 -0.000014215 -0.000008882 0.000006503 -0.000019926 -0.000002604 -0.000003641 0.000001890 0.000006702 0.000018878 -0.000008626 0.000004041 0.000001708 -0.000003549 -0.000004395 -0.000005056 0.000003106 0.000002439 0.000003030 -0.000002746 -0.000004608 0.000005430 -0.000003284 0.000004191 -0.000008989 -0.000003539 0.000001743 -0.000000510 0.000001399 0.000003683 0.000019012 0.000001325 -0.000015873 -0.000004110 -0.000002976 0.000001760 0.000005002 0.000008407 0.000005083 0.000006251 -0.000005415 0.000008352 0.000006855 0.000000918 0.000008349 -0.000010912 -0.000000645 0.000005208 0.000010806 0.000003539 0.000002834 -0.000004646 -0.000000382 -0.000005268 0.000001412 0.000001003 0.000000908 -0.000008096 0.000006747 0.000000267 0.000003031 -0.000003054 0.000000398 0.000001455 0.000002177 -0.000002044 -0.000001831 -0.000002260 0.000001120 -0.000003309 -0.000001683 -0.000001286 0.000001822 0.000001054 0.000002743 0.000003656 -0.000001729 0.000001547 0.000001249 -0.000001317 0.000002641 0.000001451 0.000002605 0.000001341 -0.000000177 0.000000575 -0.000000475 -0.000000527 0.000000521 -0.000000577 -0.000002674 -0.000000169 -0.000000406 -0.000000745 -0.000000095 -0.000002878 -0.000003612 0.000000409 -0.000002339 314.1849999999998 AuxInfo=1/0/N:24,22,23,19,20,17,18,8,10,12,14,9,21,16,11,13,15,7,4,5,6,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:43OOOO1O1ONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s1s8;s7s9;s9;s2s12;s11;s3s13s14;s1;s16;s16;s17;s18;s6s19s20;s2;s3;s6;s8;s8;s10;s10;s12;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000117034 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:24,22,23,19,20,17,18,8,10,12,14,9,21,16,11,13,15,7,4,5,6,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:43OOOO1O1ONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s1s8;s7s9;s9;s2s12;s11;s3s13s14;s1;s16;s16;s17;s18;s6s19s20;s2;s3;s6;s8;s8;s10;s10;s12;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21112.inp" -scrdir="/scratch/" chk=000117034-Freq.chk nprocshared=8 mem=21GB #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 000117034 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000038 0.072389 0.026365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.292812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.8143698833 278 652 278 88 88 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 0 314.1849999999998 AuxInfo=1/0/N:24,22,23,19,20,17,18,8,10,12,14,9,21,16,11,13,15,7,4,5,6,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:43OOOO1O1ONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s1s8;s7s9;s9;s2s12;s11;s3s13s14;s1;s16;s16;s17;s18;s6s19s20;s2;s3;s6;s8;s8;s10;s10;s12;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.866856 0.000000 7.921972 2.647771 0.000000 6.142465 6.306458 5.017036 0.000000 4.022763 6.475826 6.081037 2.275447 0.000000 5.637642 11.629097 12.703402 10.739632 8.628416 0.000000 4.879679 5.670010 4.924945 1.296885 1.296358 9.668223 0.000000 2.400712 4.991216 5.794531 4.401764 2.808204 7.939639 3.127750 0.000000 3.775233 3.779808 4.278272 3.680543 2.891770 9.069782 2.542262 1.522685 0.000000 1.470173 5.728588 6.553749 4.996222 3.098886 6.541167 3.717937 1.540099 2.543634 0.000000 4.760561 4.200901 3.760223 2.378481 2.392790 9.820004 1.474992 2.631143 1.421499 3.444950 0.000000 4.529855 2.480980 3.694622 4.780588 4.296157 9.671130 3.796508 2.511870 1.419218 3.390926 2.410814 0.000000 5.885122 1.385670 2.399265 4.979813 5.099309 10.846686 4.289125 3.841885 2.488211 4.652037 2.817353 1.410754 0.000000 6.076931 3.672466 2.478994 2.708025 3.623627 10.999683 2.446203 3.924553 2.487116 4.702637 1.421544 2.801733 2.442499 0.000000 6.563868 2.390640 1.390976 4.104504 4.825614 11.480756 3.753326 4.409741 2.890339 5.207820 2.452069 2.458570 1.438330 1.400197 0.000000 1.408721 7.895230 8.953778 7.091586 4.925991 4.235685 5.878569 3.728503 4.978525 2.459733 5.866376 5.679024 6.972142 7.141165 7.633382 0.000000 2.390087 9.041433 10.240430 8.262184 6.028047 3.689265 7.062049 4.779175 6.159782 3.734881 7.105120 6.824841 8.170124 8.421459 8.903808 1.419419 0.000000 2.500830 8.069689 8.962907 7.202513 5.183867 3.775505 6.065993 4.403021 5.363012 2.895240 6.077401 6.026533 7.168746 7.229016 7.721491 1.412873 2.450424 0.000000 3.690627 10.181067 11.375194 9.358052 7.129900 2.388398 8.197842 6.090140 7.406826 4.904693 8.296652 8.046068 9.348748 9.582911 10.067088 2.446507 1.402576 2.827438 0.000000 3.774480 9.341522 10.252941 8.448847 6.443499 2.502626 7.369318 5.812691 6.771971 4.312296 7.448400 7.394265 8.500637 8.566749 9.051190 2.451306 2.827269 1.417601 2.450857 0.000000 4.235997 10.322025 11.387147 9.447298 7.315637 1.408611 8.338443 6.531245 7.676339 5.142450 8.452556 8.300652 9.501546 9.653608 10.139095 2.830618 2.446515 2.451430 1.419777 1.413092 0.000000 6.732732 1.470023 4.117018 7.381905 7.173439 11.310476 6.569936 5.171925 4.307400 5.822694 5.107293 2.888372 2.447583 4.889245 3.743143 7.704254 8.715208 7.972988 9.823259 9.183460 10.040544 0.000000 8.822431 4.116553 1.468987 4.832761 6.371418 13.512883 5.116132 6.684483 5.173845 7.412735 4.292900 4.896950 3.740948 2.871601 2.438906 9.826479 11.145845 9.762236 12.259174 11.028725 12.212283 5.585384 0.000000 6.532833 12.055229 12.995670 11.133403 9.159372 1.462192 10.133159 8.685876 9.657393 7.198531 10.295810 10.233039 11.298282 11.375981 11.849159 5.134156 4.894647 4.306293 3.724423 2.889359 2.449813 11.808039 13.737295 0.000000 2.526658 4.917615 6.164692 5.373395 3.868803 8.079679 4.135863 1.105222 2.150577 2.149219 3.462543 2.583583 3.980415 4.607995 4.830319 3.886823 4.735530 4.755910 6.089175 6.117969 6.684238 4.809150 7.206981 8.931738 0.000000 2.661656 5.826073 6.341653 4.082578 2.325272 8.153196 2.885135 1.101255 2.186606 2.152047 2.859181 3.374974 4.606871 4.238973 4.960899 3.983000 4.884201 4.777806 6.215538 6.144964 6.759083 6.099334 7.072289 8.965357 1.787116 0.000000 2.126034 6.245788 6.654070 4.430679 2.461740 6.513633 3.240010 2.187212 2.888256 1.106432 3.338824 3.961409 5.063255 4.598778 5.335747 2.753804 4.077914 2.843695 5.104931 4.196999 5.158720 6.546002 7.321914 7.039662 3.072603 2.452314 0.000000 2.119491 5.242744 6.295007 5.544036 3.913452 6.526685 4.300311 2.197900 2.750910 1.110718 3.737358 3.177167 4.332707 4.776587 5.034022 2.760083 4.077439 2.865257 5.109144 4.217692 5.171443 5.231237 7.260748 7.061317 2.555732 3.086379 1.811781 0.000000 4.291741 2.749584 4.565937 5.758629 4.980398 9.343082 4.686487 2.648760 2.155314 3.415951 3.398928 1.094169 2.168626 3.895754 3.450220 5.411709 6.435637 5.874124 7.651712 7.198820 7.991256 2.556251 5.864292 9.980734 2.286589 3.612713 4.230281 3.077796 0.000000 6.862746 4.570614 2.788702 2.290649 3.856546 11.629227 2.578766 4.782911 3.449547 5.491999 2.154380 3.892157 3.451036 1.091768 2.183765 7.875740 9.165208 7.891185 10.292089 9.188301 10.308714 5.875157 2.584298 11.943751 5.554364 4.934082 5.210449 5.639436 4.985966 0.000000 2.568183 9.141188 10.422426 8.425137 6.193521 4.566586 7.220291 4.762971 6.237077 4.034785 7.247269 6.888963 8.281183 8.595619 9.064482 2.169179 1.094184 3.433144 2.178950 3.921287 3.445670 8.758304 11.359775 5.865120 4.551817 4.748767 4.512609 4.506415 6.437357 9.365928 0.000000 2.792052 7.399212 8.115847 6.518742 4.690823 4.664150 5.427638 4.122167 4.809614 2.590880 5.389739 5.460700 6.478443 6.435804 6.926528 2.189108 3.450408 1.093993 3.921282 2.168579 3.434212 7.441741 8.861770 4.948883 4.637809 4.601313 2.344197 2.381738 5.450596 7.059910 4.345935 0.000000 4.568937 11.095098 12.365501 10.288601 8.033968 2.564604 9.134138 6.958050 8.333443 5.875966 9.255198 8.957770 10.288366 10.565954 11.045552 3.445971 2.179663 3.921379 1.094116 3.433177 2.168915 10.666790 13.269743 4.023035 6.868372 7.016932 6.114995 6.116830 8.506631 11.283164 2.532634 5.015100 0.000000 4.662811 9.662762 10.445688 8.749076 6.897302 2.794998 7.747518 6.489966 7.277636 4.953168 7.836409 7.863796 8.852933 8.848218 9.321275 3.434300 3.921290 2.168853 3.450989 1.094162 2.189384 9.570385 11.156747 2.588970 6.880986 6.872669 4.703775 4.730991 7.740363 9.407651 5.015189 2.473424 4.345991 0.000000 6.143996 2.133921 4.642797 7.484138 7.019832 10.389167 6.561586 4.904315 4.215105 5.281815 5.147649 2.873585 2.768722 5.112828 4.109173 6.976406 7.990354 7.154057 9.016619 8.296208 9.159441 1.106378 6.089761 10.843390 4.548494 5.929538 6.033734 4.541447 2.362207 6.134076 8.121315 6.636207 9.871779 8.649060 0.000000 6.517111 2.133893 4.641928 7.441585 7.114007 11.337991 6.583479 4.917483 4.233327 5.759791 5.166343 2.884170 2.776960 5.122141 4.114796 7.590486 8.489968 8.052056 9.668938 9.299469 10.041104 1.106344 6.083605 11.963744 4.377570 5.759359 6.577529 5.318909 2.356004 6.138195 8.397216 7.637453 10.447674 9.801774 1.812574 0.000000 7.787032 2.047280 4.498164 8.292534 8.219405 12.190165 7.555704 6.270713 5.373249 6.890554 6.082618 3.956074 3.314481 5.704043 4.437191 8.712532 9.703614 8.934329 10.771945 10.096459 10.957017 1.098840 5.926300 12.644433 5.890274 7.193174 7.602188 6.246946 3.650775 6.617882 9.753361 8.389421 11.601895 10.437611 1.805815 1.805418 0.000000 9.803967 4.514505 2.048224 5.906298 7.467880 14.432333 6.215007 7.675339 6.154619 8.395305 5.358495 5.723044 4.447330 3.941855 3.312830 10.794647 12.117323 10.700543 13.218526 11.945535 13.146205 5.939653 1.099015 14.619478 8.132148 8.107913 8.342269 8.169244 6.613883 3.677776 12.337083 9.783630 14.232678 12.037792 6.513747 6.504866 6.086001 0.000000 8.667568 4.642780 2.134173 4.497195 6.066161 13.068794 4.850913 6.684139 5.217160 7.217965 4.207697 5.122619 4.107669 2.854075 2.760688 9.562916 10.924894 9.363123 11.964439 10.569337 11.809369 6.090402 1.106817 13.200091 7.336311 7.064143 6.984541 7.055298 6.132706 2.372524 11.230929 8.405992 13.003461 10.611882 6.421140 6.665741 6.500202 1.806253 0.000000 8.914614 4.630083 2.133596 4.419236 6.160148 13.814264 4.867834 6.673586 5.213222 7.554614 4.215397 5.109946 4.098078 2.860211 2.758654 9.998526 11.273423 10.046043 12.441519 11.354072 12.484712 6.075245 1.106726 14.115309 7.210362 6.902441 7.440836 7.559140 6.110594 2.380806 11.409503 9.198262 13.423493 11.552111 6.655467 6.397964 6.487341 1.806530 1.810436 0.000000 7.523770 13.114301 14.090512 12.191848 10.201589 2.048049 11.200624 9.728778 10.733896 8.257843 11.384211 11.302045 12.377441 12.473739 12.945219 6.116280 5.720172 5.374695 4.436294 3.963181 3.330289 12.826082 14.835397 1.100125 9.940169 9.983201 8.112473 8.132220 11.019393 13.038263 6.614602 6.046311 4.495067 3.682580 11.848130 12.968843 13.645968 15.713946 14.292686 15.214868 0.000000 6.541592 11.550412 12.569750 11.121649 9.227597 2.133371 10.099256 8.584910 9.448786 7.077061 10.123594 9.893789 10.887881 11.120332 11.482869 5.186803 5.128374 4.227333 4.096828 2.872621 2.774099 11.261470 13.354923 1.108344 8.800185 8.994623 6.984166 6.771272 9.611645 11.724333 6.137853 4.736658 4.525876 2.376927 10.255520 11.487994 12.039867 14.186967 12.822802 13.808987 1.804791 0.000000 6.539320 12.039701 12.758324 10.614629 8.713563 2.133167 9.698033 8.577500 9.488544 7.077502 9.985235 10.171404 11.199647 11.049067 11.621777 5.184338 5.122357 4.229404 4.090463 2.876728 2.772596 11.927491 13.395203 1.108206 8.955408 8.790149 6.751100 7.014394 10.036510 11.529743 6.128772 4.739053 4.516181 2.385955 10.998449 12.116394 12.794410 14.294805 12.794494 13.748881 1.804729 1.808997 0.000000 C17H19NO6 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 0 314.1849999999998 AuxInfo=1/0/N:24,22,23,19,20,17,18,8,10,12,14,9,21,16,11,13,15,7,4,5,6,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:43OOOO1O1ONCC3CC3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s8;s1s8;s7s9;s9;s2s12;s11;s3s13s14;s1;s16;s16;s17;s18;s6s19s20;s2;s3;s6;s8;s8;s10;s10;s12;s14;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4205227 0.0814163 0.0752684 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= 16653 NPrTT= 85639 LenC2= 12813 LenP2D= 39396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.67D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 260 260 260 260 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1163.26921330268 -1163.37167073157 -0.102457428887 -1157.00943174092 6.362238990650 -1163.39019492766 -6.380763186738 -1162.33264199138 1.057552936281 -1163.67854213259 -1.345900141210 -1163.70281486048 -0.024272727893 -1163.71336450157 -0.010549641094 -1163.71469008229 -0.001325580715 -1163.71591047302 -0.001220390732 -1163.71600178531 -0.000091312286 -1163.71602035190 -0.000018566589 -1163.71602854078 -0.000008188881 -1163.71604005321 -0.000011512434 -1163.71612393440 -0.000083881185 -1163.71612383228 0.000000102120 -1163.71612428008 -0.000000447808 -1163.71612425098 0.000000029100 -1163.71612456638 -0.000000315391 -1163.71612458399 -0.000000017616 -1163.71612458512 -0.000000001125 -1163.71612458514 -0.000000000030 -1163.71612458519 -0.000000000049 -1163.71612459 23 1.158361864032e+03 -6.577173616101e+03 2.326281257601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115891. IVT= 254840 IEndB= 254840 NGot= 2818572288 MDV= 2066315078 LenX= 2066315078 LenY= 2066237353 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873933. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 8.15D+02 2.19D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 7.86D+02 1.02D+01. 129 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.06D+00 2.33D-01. 129 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.22D-03 2.98D-03. 92 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.62D-07 3.77D-05. 14 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.67D-11 4.13D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.60D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 625 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.008 10.308 219.607 17.534 -7.118 171.831 560.606 38.059 491.854 69.188 -16.461 331.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3192.700S 2017-08-28T20:45:28.000+02:00 -18.82266 -18.81254 -18.79136 -18.79047 -18.78439 -18.78295 -14.20335 -9.99844 -9.99179 -9.97394 -9.97180 -9.96356 -9.95440 -9.95404 -9.95272 -9.95209 -9.94609 -9.93365 -9.93310 -9.91235 -9.90455 -9.90399 -9.90000 -9.89966 -1.09943 -1.00617 -0.98592 -0.95958 -0.95874 -0.94267 -0.81859 -0.77005 -0.74560 -0.73667 -0.69585 -0.68128 -0.67950 -0.66968 -0.65630 -0.62898 -0.61387 -0.58189 -0.57161 -0.54805 -0.53146 -0.52179 -0.50430 -0.48704 -0.48451 -0.48144 -0.46251 -0.45899 -0.44931 -0.43982 -0.43395 -0.43087 -0.42731 -0.42566 -0.41975 -0.40665 -0.40244 -0.39916 -0.39318 -0.38214 -0.37939 -0.37656 -0.36896 -0.35764 -0.35521 -0.34722 -0.34079 -0.32432 -0.31978 -0.30971 -0.30604 -0.29798 -0.29654 -0.29129 -0.28050 -0.27193 -0.25986 -0.25024 -0.24120 -0.23757 -0.22866 -0.22226 -0.20746 -0.16986 -0.12960 -0.05566 -0.03929 -0.03452 -0.01007 0.00787 0.04077 0.04818 0.05438 0.06219 0.07264 0.08050 0.08126 0.08760 0.09256 0.09998 0.10456 0.11290 0.11867 0.12593 0.14065 0.14156 0.14917 0.15057 0.15321 0.15570 0.15728 0.16034 0.16350 0.16666 0.17201 0.17318 0.17831 0.18685 0.18912 0.19960 0.20089 0.20701 0.21169 0.21363 0.21733 0.22208 0.23517 0.23740 0.24639 0.25760 0.26074 0.26429 0.27372 0.27479 0.27943 0.28407 0.28820 0.29153 0.29777 0.30136 0.30529 0.30992 0.31230 0.33270 0.33793 0.34347 0.34626 0.35014 0.36215 0.36706 0.37257 0.37580 0.37825 0.38660 0.38899 0.39657 0.39781 0.40159 0.41032 0.41502 0.42245 0.42389 0.42811 0.43566 0.43804 0.44129 0.45460 0.46333 0.47121 0.48922 0.49490 0.50398 0.50835 0.51228 0.53137 0.55081 0.55527 0.56634 0.57904 0.58766 0.59145 0.61263 0.62361 0.62746 0.64582 0.65138 0.66235 0.66932 0.68750 0.71054 0.72197 0.72541 0.72956 0.74907 0.75877 0.77543 0.78590 0.79168 0.81939 0.83112 0.83963 0.84577 0.84652 0.86534 0.88220 0.90097 0.90801 0.91541 0.91973 0.93256 0.94210 0.96001 0.99224 1.00124 1.01501 1.02590 1.03250 1.04103 1.04258 1.04584 1.04787 1.04828 1.07020 1.07288 1.08221 1.09054 1.09878 1.11043 1.12372 1.13391 1.14352 1.16470 1.18238 1.19709 1.21052 1.26058 1.29822 1.31111 1.32656 1.35132 1.38226 1.43479 1.45434 1.48949 1.60098 1.74348 1.75617 1.77969 1.79966 1.84536 22.26200 22.28441 22.49164 22.50108 22.51585 22.52197 22.53451 22.55363 22.57783 22.59816 22.62909 22.65653 22.67035 22.69332 22.71332 22.77331 22.78199 31.35521 41.46574 41.52949 41.54388 41.55334 41.56988 41.58743 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 O O O O O O N 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 -0.271939 -0.217624 -0.228944 -0.221917 -0.218545 -0.270258 0.011810 -0.574373 0.476192 -0.303696 0.192882 -0.535465 0.196450 -0.530006 0.220216 0.347803 -0.353308 -0.344103 -0.327164 -0.351524 0.313892 -0.536408 -0.537304 -0.537059 0.224687 0.267170 0.252382 0.205351 0.261510 0.301784 0.250248 0.245890 0.250477 0.236879 0.228965 0.229477 0.256107 0.251592 0.228170 0.230796 0.243076 0.216576 0.219254 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 O O O O O O N C C C C C C C C C C C C C C C C C -0.271939 -0.217624 -0.228944 -0.221917 -0.218545 -0.270258 0.011810 -0.082516 0.476192 0.154036 0.192882 -0.273955 0.196450 -0.228221 0.220216 0.347803 -0.103060 -0.098213 -0.076687 -0.114645 0.313892 0.178141 0.173254 0.141847 0.00000 1.12052103e+00 1.98515379e+00 1.09180543e+00 3.17007553e+02 1.03078820e+01 2.19606899e+02 1.75338093e+01 -7.11803416e+00 1.71831295e+02 -5.1020 -2.8118 -2.2692 -0.0002 0.0004 0.0008 14.1936 23.0872 25.4470 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 14.1767 23.0709 25.4336 48.2733 52.6641 69.5252 87.6257 94.5291 121.2877 143.4095 155.3838 159.5074 165.3094 168.9476 182.5482 194.1177 212.1119 240.7485 241.4832 266.3933 286.4965 303.2496 321.6434 348.0270 362.9378 371.0391 386.0963 417.8329 419.5583 462.8043 476.2683 487.5551 507.9804 515.3227 530.8975 587.4566 625.0623 635.6873 641.1957 699.5093 713.5473 715.8644 736.6642 738.2308 748.1285 788.9605 802.1112 823.2454 828.0791 832.7326 871.7448 891.5549 904.9046 944.4884 953.3695 981.5475 983.9885 990.1586 999.1924 1040.1323 1051.1301 1068.1128 1109.3051 1110.5554 1113.5109 1113.5328 1150.5310 1154.9917 1157.6188 1175.7033 1176.9430 1178.8075 1198.0111 1204.2425 1206.8444 1236.1083 1266.0760 1273.8312 1286.1535 1295.6132 1297.7334 1338.8540 1370.4627 1385.0736 1394.3574 1417.5841 1425.2579 1436.2364 1436.6548 1443.1532 1465.0545 1468.0194 1469.1228 1469.4035 1469.6269 1471.4095 1473.6411 1482.1309 1498.2495 1512.4541 1572.7035 1588.9920 1608.0383 1625.5344 2952.0440 2953.0869 2968.1952 2971.8270 3015.7425 3036.0836 3036.8384 3059.6337 3065.5036 3094.6606 3120.6814 3136.6762 3138.6973 3148.1614 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