Gaussian 09 GINC-KIMIK2069 CBGUSER 000283053 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.2448999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,17,15,16,13,14,19,20,18,11,12,4,7,5,6,9,3,8,10,1,2/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5s7;;s2s6s9;s9;s9;s5;s6;s4;s7;s13s14;;s11s18;s12s18;s15;s16s21;s11;s12;s18;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29213.inp" -scrdir="/scratch/" chk=000283053.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283053 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 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 20 21 21 22 23 23 23 24 24 24 25 25 25 8 10 4 5 6 7 15 8 13 10 14 8 16 10 11 12 19 23 20 24 17 26 17 27 21 28 22 29 30 19 20 25 31 32 22 33 34 35 36 37 38 39 40 41 42 43 1.2034 1.2127 1.484 1.4331 1.3871 1.4318 1.382 1.5043 1.3787 1.5008 1.4188 1.5021 1.3789 1.4904 1.4091 1.4109 1.4005 1.4936 1.3998 1.4929 1.4119 1.0916 1.3875 1.0936 1.4132 1.0938 1.4128 1.0905 1.0893 1.4022 1.4025 1.4936 1.087 1.087 1.3899 1.091 1.0893 1.1001 1.0982 1.1019 1.0987 1.0974 1.1057 1.1008 1.0986 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 3 3 10 4 4 8 1 1 5 10 10 11 2 2 6 9 9 19 9 9 20 5 5 17 6 6 17 4 4 21 7 7 22 13 13 14 19 19 20 11 11 18 12 12 18 15 15 22 16 16 21 11 11 11 35 35 36 12 12 12 38 38 39 18 18 18 41 41 42 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 5 6 6 7 15 15 8 13 13 10 14 14 8 16 16 5 7 7 11 12 12 6 9 9 19 23 23 20 24 24 17 26 26 17 27 27 21 28 28 22 29 29 14 30 30 20 25 25 18 31 31 18 32 32 22 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 107.8848 132.6949 119.4019 108.4205 131.7469 119.8302 109.7098 121.9839 128.3057 123.7071 118.3881 117.9036 109.5007 121.5764 128.919 127.4476 128.0787 104.4732 120.5408 119.4883 119.9444 121.8452 122.44 115.6976 119.6952 120.6587 119.6451 119.7205 120.3488 119.9269 118.231 120.9074 120.8612 121.6139 118.628 119.7579 118.5693 121.6375 119.7765 118.2023 120.9923 120.8051 120.3571 119.3913 120.2507 119.8003 120.0794 120.1175 120.4327 119.7842 119.7828 120.3833 119.792 119.8225 121.306 118.7081 119.985 120.5082 119.2473 120.2434 111.9894 112.8215 111.1433 106.6528 107.0508 106.8301 111.7545 112.9854 111.0549 107.1731 106.79 106.7327 110.5862 112.3997 112.4654 107.0621 107.0751 106.9368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 5 5 6 6 4 4 6 6 4 4 5 5 3 3 15 15 3 3 7 7 3 3 13 13 3 3 8 8 3 3 14 14 3 3 10 10 4 4 16 16 4 4 8 8 11 11 12 12 10 10 12 12 10 10 11 11 9 9 23 23 9 9 9 19 19 19 9 9 24 24 9 9 9 20 20 20 5 5 26 26 6 6 27 27 4 4 28 28 7 7 29 29 20 20 25 25 19 19 25 25 19 19 19 20 20 20 15 15 33 33 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 22 22 22 22 7 15 7 15 8 13 8 13 10 14 10 14 8 16 8 16 21 28 21 28 1 7 1 7 17 26 17 26 2 9 2 9 17 27 17 27 1 5 1 5 22 29 22 29 2 6 2 6 19 23 19 23 20 24 20 24 18 31 18 31 35 36 37 35 36 37 18 32 18 32 38 39 40 38 39 40 14 30 14 30 13 30 13 30 22 33 22 33 21 34 21 34 11 31 11 31 12 32 12 32 41 42 43 41 42 43 16 34 16 34 -1.0614 178.3505 177.3198 -3.2683 0.6944 -179.5791 -177.94 1.7866 0.8714 -179.5419 179.1031 -1.3103 1.0159 -179.6372 -178.4783 0.8685 179.6977 -1.7917 -0.9454 177.5652 179.6963 -0.0877 -0.0082 -179.7921 -0.8523 179.3517 178.8196 -0.9764 44.9276 -136.5484 -134.6609 43.8631 -0.007 179.8218 179.6039 -0.5673 179.6378 -0.5801 0.353 -179.8649 -0.1517 -179.9629 179.0569 -0.7543 -116.7775 64.7082 61.3492 -117.1651 179.5885 -0.0446 1.4704 -178.1628 179.9641 0.6724 -1.8979 178.8104 -0.4135 179.8004 179.2235 -0.5626 50.1885 170.535 -69.4955 -129.4449 -9.0984 110.8711 1.2713 -179.2734 -179.434 0.0213 68.8945 -170.1359 -50.2416 -110.3957 10.5739 130.4682 -0.5001 179.8481 179.296 -0.3558 0.9437 -179.4074 -178.8831 0.7657 0.3523 -179.985 -178.1868 1.4758 -0.4544 179.9391 179.3572 -0.2493 -0.2169 179.5692 179.181 -1.0329 -0.2158 -179.671 -179.6135 0.9313 -88.5759 31.0153 151.7725 90.8201 -149.5887 -28.8315 0.3628 179.9654 -179.2956 0.307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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= 17391 NPrTT= 89832 LenC2= 15076 LenP2D= 47713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00297 0.00834 0.00850 0.00925 0.01221 0.01421 0.01531 0.01558 0.01597 0.01635 0.01672 0.01704 0.01721 0.01782 0.01885 0.01975 0.02014 0.02035 0.02057 0.02060 0.02071 0.02075 0.02082 0.02085 0.02091 0.02148 0.02182 0.02199 0.02204 0.02239 0.02704 0.04378 0.04497 0.07126 0.07154 0.07160 0.07242 0.07278 0.07286 0.14559 0.15661 0.15941 0.15966 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16007 0.16018 0.16033 0.16052 0.16153 0.21610 0.21996 0.22373 0.22647 0.23292 0.23449 0.23797 0.24103 0.24593 0.24642 0.24947 0.24981 0.24996 0.25001 0.25007 0.25017 0.25702 0.29392 0.30499 0.31140 0.31731 0.32400 0.32905 0.33085 0.33139 0.33318 0.33608 0.33687 0.33795 0.33830 0.33836 0.33859 0.33958 0.34211 0.34371 0.34384 0.34575 0.34652 0.34700 0.34786 0.34896 0.34933 0.35158 0.35194 0.36008 0.37470 0.40066 0.41000 0.41840 0.42273 0.42726 0.43060 0.44335 0.45321 0.45424 0.45864 0.46379 0.46529 0.47039 0.47590 0.48650 0.49417 0.69696 0.84289 1.00563 RFO step: Lambda=-1.09266048D-07. 1 2 0.00079960 0.00000060 0.00000025 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.38689 2.39993 2.84165 2.70748 2.69570 2.70760 2.66453 2.83907 2.64618 2.84315 2.70712 2.82270 2.65011 2.85761 2.70071 2.70134 2.67407 2.87620 2.67250 2.87311 2.67677 2.06945 2.66025 2.06962 2.68552 2.06119 2.67806 2.06937 2.06851 2.67513 2.67607 2.86876 2.07379 2.07348 2.67363 2.07084 2.06970 2.08846 2.08480 2.08937 2.08967 2.08467 2.08638 2.09313 2.08652 2.08636 1.87309 2.34762 2.06145 1.88895 2.32156 2.07267 1.91680 2.15544 2.21078 2.18381 2.05764 2.04123 1.91110 2.13898 2.23306 2.21370 2.23498 1.83451 2.10272 2.07720 2.10134 2.12233 2.08807 2.07211 2.07212 2.13221 2.07823 2.07250 2.12483 2.08584 2.06389 2.08921 2.13007 2.14203 2.05799 2.08314 2.07420 2.10270 2.10575 2.06498 2.09363 2.12458 2.08519 2.10474 2.09321 2.06131 2.11085 2.11099 2.12926 2.07240 2.08152 2.12912 2.07267 2.08137 2.12475 2.07413 2.08424 2.09053 2.09864 2.09398 1.95492 1.92922 1.95202 1.87989 1.86566 1.87841 1.95630 1.93305 1.93398 1.88533 1.85797 1.89436 1.93672 1.94678 1.94645 1.87132 1.87180 1.88728 -0.02325 3.11471 3.06711 -0.07812 0.01440 3.13776 -3.08578 0.03758 0.06284 -3.11404 -3.13421 -0.02791 0.02311 -3.12782 -3.11545 0.01681 3.12040 -0.05623 -0.02514 3.08142 3.14011 -0.00071 0.01748 -3.12335 -0.01403 3.13402 3.10618 -0.02896 0.46263 -2.71864 -2.64398 0.45794 -0.00314 -3.13567 3.10608 -0.02645 3.12826 -0.01411 -0.00335 3.13746 0.00179 -3.13849 3.13221 -0.00806 -2.08946 1.09102 0.98577 -2.11694 3.09055 -0.01298 0.01625 -3.08728 -3.11230 0.03564 -0.03701 3.11092 0.01635 -3.11906 3.12108 -0.01433 0.81272 2.90919 -1.28134 -2.29068 -0.19421 1.89844 0.02646 -3.12368 -3.12133 0.01172 0.86745 2.97441 -1.20540 -2.26776 -0.16080 1.94258 -0.01828 3.13351 3.11670 -0.01470 0.02709 -3.12462 -3.12369 0.00778 0.01611 -3.13857 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0.00003 0.00003 0.00004 -0.00004 -0.00003 -0.00004 0.00007 0.00006 -0.00001 0.00004 -0.00018 0.00002 0.00002 0.00005 0.00006 -0.00004 -0.00006 -0.00005 -0.00037 -0.00014 -0.00015 0.00008 0.00031 0.00005 0.00012 -0.00013 0.00019 -0.00012 0.00043 0.00012 0.00029 0.00024 0.00010 0.00004 -0.00028 -0.00024 -0.00003 0.00001 -0.00016 -0.00013 0.00011 0.00013 0.00001 0.00009 -0.00029 -0.00021 0.00071 0.00059 0.00102 0.00089 0.00000 0.00007 -0.00028 -0.00021 -0.00008 -0.00010 -0.00002 -0.00005 -0.00011 0.00013 -0.00017 0.00006 -0.00139 -0.00126 -0.00103 -0.00090 0.00034 0.00049 -0.00003 0.00012 -0.00035 -0.00030 0.00002 0.00007 0.00004 0.00000 -0.00011 -0.00015 -0.00137 -0.00137 -0.00138 -0.00122 -0.00122 -0.00123 -0.00002 -0.00002 -0.00006 -0.00006 -0.00087 -0.00073 -0.00067 -0.00082 -0.00068 -0.00062 0.00012 0.00011 0.00003 0.00003 -0.00013 -0.00012 -0.00020 -0.00019 0.00008 -0.00001 0.00004 -0.00004 0.00015 0.00008 -0.00009 -0.00016 -0.00004 0.00001 -0.00004 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00016 -0.00016 -0.00014 -0.00016 -0.00016 -0.00014 -0.00014 -0.00007 -0.00006 0.00001 2.38668 2.40018 2.84163 2.70748 2.69571 2.70763 2.66454 2.83919 2.64614 2.84297 2.70715 2.82279 2.65010 2.85723 2.70076 2.70152 2.67404 2.87622 2.67245 2.87307 2.67682 2.06945 2.66019 2.06964 2.68551 2.06119 2.67808 2.06938 2.06851 2.67514 2.67608 2.86870 2.07377 2.07347 2.67361 2.07084 2.06970 2.08846 2.08481 2.08938 2.08966 2.08467 2.08638 2.09314 2.08653 2.08637 1.87309 2.34770 2.06139 1.88897 2.32150 2.07270 1.91684 2.15551 2.21066 2.18368 2.05764 2.04135 1.91111 2.13891 2.23313 2.21370 2.23504 1.83445 2.10286 2.07724 2.10118 2.12207 2.08813 2.07230 2.07225 2.13214 2.07817 2.07254 2.12488 2.08575 2.06387 2.08917 2.13012 2.14207 2.05789 2.08319 2.07422 2.10260 2.10583 2.06502 2.09365 2.12452 2.08515 2.10474 2.09324 2.06130 2.11087 2.11098 2.12923 2.07240 2.08154 2.12915 2.07266 2.08134 2.12471 2.07415 2.08425 2.09055 2.09861 2.09399 1.95495 1.92926 1.95206 1.87985 1.86563 1.87837 1.95637 1.93311 1.93397 1.88537 1.85778 1.89438 1.93674 1.94684 1.94651 1.87128 1.87175 1.88723 -0.02362 3.11457 3.06696 -0.07804 0.01471 3.13781 -3.08565 0.03745 0.06303 -3.11416 -3.13378 -0.02778 0.02340 -3.12758 -3.11535 0.01685 3.12012 -0.05647 -0.02517 3.08143 3.13995 -0.00085 0.01758 -3.12322 -0.01401 3.13411 3.10589 -0.02916 0.46334 -2.71806 -2.64296 0.45883 -0.00313 -3.13560 3.10579 -0.02667 3.12818 -0.01422 -0.00337 3.13742 0.00168 -3.13836 3.13204 -0.00800 -2.09084 1.08976 0.98475 -2.11784 3.09089 -0.01249 0.01622 -3.08716 -3.11265 0.03534 -0.03699 3.11099 0.01639 -3.11907 3.12097 -0.01449 0.81136 2.90782 -1.28271 -2.29189 -0.19544 1.89722 0.02644 -3.12370 -3.12140 0.01165 0.86658 2.97368 -1.20607 -2.26857 -0.16148 1.94196 -0.01816 3.13362 3.11673 -0.01468 0.02697 -3.12474 -3.12388 0.00759 0.01618 -3.13858 -3.09035 0.03808 -0.01126 3.14060 3.12875 -0.00258 -0.02691 3.10851 3.10604 -0.04172 0.00498 -3.12803 -3.12798 0.02220 -1.55089 0.53439 2.64664 1.58181 -2.61609 -0.50384 0.00246 3.13381 -3.12589 0.00546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000019 0.003558 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251811e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 20 21 21 22 23 23 23 24 24 24 25 25 25 8 10 4 5 6 7 15 8 13 10 14 8 16 10 11 12 19 23 20 24 17 26 17 27 21 28 22 29 30 19 20 25 31 32 22 33 34 35 36 37 38 39 40 41 42 43 1.2631 1.27 1.5037 1.4327 1.4265 1.4328 1.41 1.5024 1.4003 1.5045 1.4325 1.4937 1.4024 1.5122 1.4292 1.4295 1.4151 1.522 1.4142 1.5204 1.4165 1.0951 1.4077 1.0952 1.4211 1.0907 1.4172 1.0951 1.0946 1.4156 1.4161 1.5181 1.0974 1.0972 1.4148 1.0958 1.0952 1.1052 1.1032 1.1056 1.1058 1.1032 1.1041 1.1076 1.1041 1.1041 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 5 3 3 7 3 3 8 3 3 10 4 4 8 1 1 5 10 10 11 2 2 6 9 9 19 9 9 20 5 5 17 6 6 17 4 4 21 7 7 22 13 13 14 19 19 20 11 11 18 12 12 18 15 15 22 16 16 21 11 11 11 35 35 36 12 12 12 38 38 39 18 18 18 41 41 42 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 5 6 6 7 15 15 8 13 13 10 14 14 8 16 16 5 7 7 11 12 12 6 9 9 19 23 23 20 24 24 17 26 26 17 27 27 21 28 28 22 29 29 14 30 30 20 25 25 18 31 31 18 32 32 22 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 107.3204 134.5089 118.1127 108.2289 133.0157 118.7551 109.8248 123.4976 126.6682 125.123 117.894 116.9541 109.4981 122.5545 127.9449 126.8354 128.0546 105.1099 120.477 119.0147 120.398 121.6005 119.6378 118.723 118.724 122.1669 119.0739 118.7455 121.7439 119.5096 118.2519 119.7031 122.0439 122.729 117.914 119.355 118.843 120.4757 120.6504 118.3147 119.956 121.7293 119.4726 120.5925 119.9323 118.1046 120.9428 120.9507 121.9975 118.7395 119.2621 121.9895 118.7551 119.2537 121.739 118.8387 119.4181 119.7783 120.243 119.9761 112.0088 110.5363 111.8422 107.7098 106.8946 107.625 112.0875 110.7555 110.8089 108.0215 106.4536 108.5386 110.9661 111.5425 111.5234 107.2186 107.2464 108.1333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 5 5 6 6 4 4 6 6 4 4 5 5 3 3 15 15 3 3 7 7 3 3 13 13 3 3 8 8 3 3 14 14 3 3 10 10 4 4 16 16 4 4 8 8 11 11 12 12 10 10 12 12 10 10 11 11 9 9 23 23 9 9 9 19 19 19 9 9 24 24 9 9 9 20 20 20 5 5 26 26 6 6 27 27 4 4 28 28 7 7 29 29 20 20 25 25 19 19 25 25 19 19 19 20 20 20 15 15 33 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 15 15 15 15 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 22 22 22 7 15 7 15 8 13 8 13 10 14 10 14 8 16 8 16 21 28 21 28 1 7 1 7 17 26 17 26 2 9 2 9 17 27 17 27 1 5 1 5 22 29 22 29 2 6 2 6 19 23 19 23 20 24 20 24 18 31 18 31 35 36 37 35 36 37 18 32 18 32 38 39 40 38 39 40 14 30 14 30 13 30 13 30 22 33 22 33 21 34 21 34 11 31 11 31 12 32 12 32 41 42 43 41 42 43 16 34 16 -1.3319 178.4595 175.7325 -4.4761 0.8249 179.7802 -176.802 2.1534 3.6005 -178.4213 -179.5771 -1.5989 1.3241 -179.2109 -178.5019 0.963 178.7855 -3.2215 -1.4405 176.5525 179.9152 -0.0408 1.0013 -178.9547 -0.8037 179.5662 177.9711 -1.6591 26.5065 -155.7667 -151.4888 26.2379 -0.1797 -179.6606 177.9651 -1.5157 179.2362 -0.8085 -0.1919 179.7634 0.1023 -179.8224 179.4627 -0.462 -119.717 62.5106 56.4806 -121.2918 177.0756 -0.7436 0.9308 -176.8883 -178.3214 2.0419 -2.1207 178.2426 0.9368 -178.709 178.8246 -0.8212 46.5657 166.6843 -73.4153 -131.2461 -11.1275 108.7729 1.5158 -178.9737 -178.8392 0.6713 49.7011 170.4209 -69.0643 -129.9329 -9.2131 111.3017 -1.0473 179.5367 178.5737 -0.8423 1.5523 -179.0278 -178.974 0.4459 0.9228 -179.8268 -177.0666 2.1839 -0.6543 179.938 179.269 -0.1387 -1.5399 178.1041 177.9651 -2.3908 0.2837 -179.2245 -179.2214 1.2705 -88.8504 30.6272 151.6496 90.6405 -149.8819 -28.8594 0.1491 179.5584 -179.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2448999999998 AuxInfo=1/0/N:25,23,24,21,22,17,15,16,13,14,19,20,18,11,12,4,7,5,6,9,3,8,10,1,2/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5s7;;s2s6s9;s9;s9;s5;s6;s4;s7;s13s14;;s11s18;s12s18;s15;s16s21;s11;s12;s18;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.483012 0.000000 3.564537 3.029928 0.000000 3.561810 3.255985 1.484045 0.000000 2.431585 4.414691 1.433141 2.358519 0.000000 4.810386 2.375668 1.387138 2.630278 2.435151 0.000000 2.436013 4.666926 2.365436 1.431797 2.376740 3.732189 0.000000 1.203384 5.291610 2.402315 2.396309 1.504336 3.709292 1.502116 0.000000 7.192316 2.372945 3.727395 4.491286 4.877485 2.532517 5.811229 6.069304 0.000000 6.110665 1.212695 2.547030 3.230257 3.844801 1.500846 4.592097 4.944389 1.490380 0.000000 7.293488 3.435356 4.125265 4.796261 5.141811 3.172257 5.990300 6.230903 1.409125 2.518181 0.000000 8.383981 3.064317 4.898172 5.717915 5.999383 3.590989 7.061798 7.273445 1.410929 2.506424 2.441553 0.000000 3.093247 5.113894 2.459277 3.677720 1.378740 2.844934 3.729603 2.595231 5.133975 4.343936 5.399482 6.087910 0.000000 5.161209 3.509357 2.410124 3.857907 2.765434 1.418835 4.710158 4.255573 2.974871 2.501747 3.553162 3.716401 2.428787 0.000000 4.809881 2.941875 2.615985 1.381968 3.718193 3.345359 2.434832 3.701882 4.534236 3.324616 4.870157 5.694050 4.994061 4.733875 0.000000 3.113116 5.557957 3.681005 2.453409 3.732255 5.004825 1.378942 2.600065 6.889681 5.672173 7.010757 8.149989 5.056800 6.064369 2.841453 0.000000 4.482303 4.727665 2.805936 4.262993 2.395031 2.449949 4.717255 3.840886 4.315790 3.795263 4.691888 5.062299 1.411937 1.387526 5.402519 6.092765 0.000000 9.552873 5.047202 6.329556 7.120823 7.284807 5.140545 8.362499 8.516011 2.808853 4.299148 2.432471 2.431547 7.267614 5.094123 7.111791 9.409760 6.235936 0.000000 8.538942 4.656083 5.482697 6.183919 6.405269 4.474562 7.343993 7.524946 2.429457 3.798928 1.400491 2.807366 6.505579 4.595161 6.221487 8.346805 5.663679 1.402195 0.000000 9.478756 4.392893 6.080083 6.918609 7.104670 4.776280 8.235163 8.400858 2.430768 3.791125 2.808599 1.399840 7.079104 4.716895 6.883130 9.318400 5.966597 1.402473 2.426466 0.000000 5.174952 4.218307 3.846121 2.403125 4.701866 4.731207 2.770099 4.256203 5.864458 4.713106 6.091275 7.013175 6.056998 6.095914 1.413226 2.433390 6.649968 8.333077 7.390392 8.164490 0.000000 4.500726 5.358437 4.256925 2.796448 4.713313 5.405160 2.395553 3.842834 6.899051 5.708759 7.041019 8.115814 6.088128 6.652411 2.443418 1.412761 6.941045 9.383438 8.354204 9.273971 1.389897 0.000000 6.354483 3.782435 3.603379 4.040412 4.504020 3.137544 5.047683 5.345553 2.522488 2.928089 1.493608 3.814617 4.967976 3.756359 4.198255 5.972443 4.631044 3.795400 2.502307 4.302067 5.277780 6.058451 0.000000 8.688220 3.048965 5.222639 6.020460 6.313573 3.949430 7.364593 7.581803 2.519509 2.898913 3.811156 1.492879 6.389716 4.054328 5.962415 8.439449 5.361067 3.796503 4.300211 2.504677 7.263889 8.383061 5.041215 0.000000 10.888592 6.518790 7.768349 8.565158 8.657238 6.590454 9.775082 9.890460 4.302352 5.792676 3.798732 3.798293 8.552350 6.430610 8.545328 10.808061 7.477613 1.493616 2.509263 2.509982 9.726105 10.772786 5.010200 5.013499 0.000000 2.936674 6.190108 3.451697 4.508721 2.153791 3.936566 4.261504 2.882330 6.189732 5.435466 6.385108 7.117208 1.091649 3.420686 5.871782 5.478504 2.183244 8.200949 7.427875 8.056791 6.813272 6.656801 5.886070 7.405514 9.426374 0.000000 6.248752 3.708320 3.394948 4.776133 3.859001 2.167035 5.741104 5.347698 2.675573 2.670475 3.367355 3.045129 3.418931 1.093641 5.482735 7.074822 2.151189 4.403834 4.170548 3.910813 6.882975 7.564759 3.978400 3.383814 5.675281 4.323662 0.000000 5.723222 2.106420 2.949287 2.166124 4.273132 3.213855 3.440824 4.561396 3.837849 2.713015 4.306523 4.884235 5.407567 4.628399 1.093818 3.934701 5.541721 6.376451 5.611570 6.065965 2.174627 3.426436 3.911920 5.122870 7.807189 6.384965 5.189923 0.000000 2.967837 6.610453 4.516833 3.446703 4.271355 5.885840 2.153920 2.893637 7.879605 6.675316 7.951464 9.151805 5.484741 6.823620 3.931956 1.090524 6.665917 10.364930 9.267059 10.308798 3.423430 2.182460 6.849803 9.443391 11.745246 5.706764 7.873776 5.025115 0.000000 5.223031 5.624159 3.895158 5.350048 3.381631 3.435363 5.744648 4.747093 4.964475 4.654495 5.307276 5.514375 2.165582 2.152822 6.487912 7.111146 1.089292 6.527173 6.088482 6.261968 7.739037 8.007723 5.383621 5.781283 7.639580 2.506538 2.479154 6.592608 7.621309 0.000000 8.847233 5.538659 6.058078 6.683314 6.877142 5.202138 7.733444 7.898717 3.414656 4.673368 2.157653 3.894372 6.978140 5.314357 6.737444 8.672844 6.236993 2.159170 1.087036 3.410662 7.808222 8.693602 2.702631 5.387187 2.713353 7.828085 4.982877 6.219574 9.539774 6.632293 0.000000 10.407479 5.142774 6.996650 7.858043 8.003414 5.657645 9.189288 9.334809 3.416071 4.661757 3.895610 2.157136 7.906180 5.499361 7.796372 10.280027 6.718464 2.159830 3.410874 1.087019 9.074333 10.215601 5.389039 2.707495 2.715095 8.862595 4.592603 6.935655 11.278240 6.911712 4.307379 0.000000 6.260916 4.522400 4.758348 3.385588 5.728239 5.472690 3.861115 5.345570 6.236952 5.186318 6.470491 7.292355 7.062965 6.877398 2.160753 3.421980 7.557196 8.576169 7.693549 8.395610 1.091038 2.153584 5.750975 7.511718 9.927072 7.859716 7.569721 2.480646 4.325288 8.644306 8.108342 9.262873 0.000000 5.244940 6.320631 5.344262 3.885710 5.741914 6.490291 3.381223 4.750089 7.902847 6.738873 8.006212 9.107593 7.107363 7.741505 3.429331 2.164770 8.008078 10.331374 9.286534 10.247301 2.154882 1.089297 6.987933 9.364477 11.696473 7.612983 8.651799 4.321497 2.503490 9.067796 9.579918 11.184331 2.483828 0.000000 6.119478 3.326509 3.342030 3.390645 4.417453 3.138725 4.461136 5.049499 2.795044 2.779203 2.161385 4.138067 5.162663 4.116741 3.284940 5.235629 5.024276 4.488694 3.294029 4.820880 4.274931 5.140268 1.100105 5.187204 5.758911 6.112650 4.484588 2.989764 6.173528 5.912255 3.558873 5.887322 4.680438 6.034947 0.000000 6.952424 4.813418 4.556400 4.876679 5.321066 4.200396 5.739304 6.034382 3.445915 4.010132 2.170127 4.606149 5.749206 4.716493 4.983071 6.545889 5.466568 4.023814 2.626227 4.827859 5.896343 6.602587 1.098241 5.939681 4.991320 6.574873 4.896459 4.752407 7.355612 6.139737 2.366596 5.893473 6.307631 7.449378 1.763186 0.000000 5.479857 4.019894 3.005849 3.679190 3.640539 2.686874 4.508683 4.543039 2.909085 3.027282 2.152263 4.226114 3.990459 3.115396 4.196770 5.562869 3.747852 4.405496 3.178812 4.820250 5.317856 5.901941 1.101869 5.335318 5.621786 4.851640 3.529812 4.137751 6.354560 4.500991 3.372778 5.888815 5.973953 6.880314 1.770652 1.766633 0.000000 8.228596 3.282184 4.937242 5.907734 5.854442 3.661400 7.153738 7.187893 2.908049 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3.463533 2.184362 8.104463 11.020517 10.145563 10.639479 2.179386 1.095240 8.059959 9.300574 12.485905 7.614865 8.782959 4.359205 2.544748 9.166545 10.630141 11.463556 2.500314 0.000000 6.547830 3.459433 3.650620 4.086296 4.611343 3.118245 5.139693 5.464552 2.843062 2.820303 2.190584 4.205000 5.117655 3.802245 4.216018 6.088255 4.765653 4.560170 3.336872 4.877214 5.315746 6.154755 1.105167 5.293224 5.852287 6.059670 3.994225 3.885832 6.978534 5.531204 3.583997 5.953933 5.772772 7.090305 0.000000 7.678997 4.932629 5.044857 5.723612 5.749487 4.303698 6.660282 6.727761 3.477316 4.075565 2.170653 4.640413 5.888453 4.456934 5.985748 7.662245 5.288177 4.024876 2.613839 4.828646 7.073538 7.839054 1.103226 6.016889 5.003824 6.720222 4.338277 5.651222 8.465958 5.763868 2.328278 5.902483 7.526221 8.759706 1.783335 0.000000 6.135653 4.254732 3.571222 4.536287 4.092952 2.860576 5.382087 5.208037 3.011143 3.178960 2.188879 4.342090 4.114937 2.837401 5.149356 6.554884 3.535375 4.467412 3.204590 4.897725 6.356456 6.975828 1.105647 5.511134 5.685100 4.961809 2.966978 4.995517 7.308483 4.089197 3.360603 5.977820 7.017876 7.985282 1.775968 1.782759 0.000000 8.009727 2.981918 4.703102 5.523578 5.689431 3.595115 6.764590 6.902655 2.853643 2.827462 4.229329 2.190604 5.823826 3.786554 5.630626 7.882707 4.958705 4.565011 4.895880 3.333957 6.934843 7.953431 5.342463 1.105805 5.846191 6.813572 3.388786 4.933120 8.823022 5.440963 5.978816 3.575930 7.299248 8.947446 5.466059 6.301949 5.484149 0.000000 9.728537 4.114852 6.307213 7.068554 7.357348 5.095794 8.386237 8.595886 3.479764 4.046106 4.650139 2.171931 7.442340 5.208243 6.988279 9.459992 6.439642 4.036263 4.840628 2.621776 8.248154 9.393822 6.034135 1.103162 5.014436 8.436720 4.552522 6.131347 10.445183 6.789619 5.916481 2.336776 8.450625 10.349297 6.261508 6.812285 6.398457 1.787336 0.000000 8.824710 2.645899 5.320984 5.775898 6.564048 4.317449 7.151450 7.619418 2.957515 3.040386 4.274568 2.173285 6.974191 4.915806 5.454096 8.086109 6.233130 4.455143 4.850293 3.211032 6.629376 7.851788 5.420656 1.104062 5.697537 8.031571 4.577119 4.517711 9.120068 6.849581 5.920981 3.394343 6.737673 8.756105 5.337979 6.282188 5.882157 1.770130 1.791760 0.000000 11.562055 7.180850 8.429946 9.509656 9.170282 7.051605 10.702131 10.575472 4.863487 6.355593 4.350391 4.365677 8.801350 6.539374 9.718916 11.920928 7.505958 2.175945 3.078192 3.091400 11.048957 12.074268 5.512336 5.536675 1.107635 9.630996 5.534819 9.003486 12.819058 7.399496 3.186890 3.202879 11.377093 13.085642 6.403207 5.434180 5.933933 6.158960 5.395337 6.297176 0.000000 11.740421 7.063073 8.530129 9.405910 9.408770 7.244485 10.634554 10.697302 4.891986 6.377057 4.120231 4.619882 9.254295 7.024177 9.430816 11.735917 8.101168 2.180515 2.722651 3.423392 10.656252 11.738598 5.102753 5.933734 1.104141 10.143623 6.167378 8.671304 12.668479 8.183017 2.513273 3.743677 10.869468 12.683940 5.857437 4.794312 5.787249 6.714786 5.960498 6.441294 1.780459 0.000000 12.148594 6.913941 8.756009 9.642817 9.714119 7.388126 10.953766 11.055241 4.891278 6.371216 4.626634 4.111597 9.568311 7.180716 9.600300 12.074118 8.345765 2.180212 3.428096 2.715715 10.862192 12.025533 5.938858 5.098461 1.104055 10.503157 6.233599 8.742218 13.051951 8.423002 3.749948 2.503501 11.026573 12.982985 6.607607 5.927000 6.597931 5.964839 4.829958 5.640269 1.780708 1.787976 0.000000 0.4594809 0.1271135 0.1135976 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 276 277 277 277 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 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= 17391 NPrTT= 89832 LenC2= 14874 LenP2D= 46797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.19D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.91187906240 -1036.05362501093 -0.141745948532 -1036.16613237471 -0.112507363775 -1035.39286054239 0.773271832314 -1036.25992287928 -0.867062336884 -1036.32526172077 -0.065338841494 -1036.32697229184 -0.001710571067 -1036.32704958643 -0.000077294590 -1036.32710162925 -0.000052042825 -1036.32710700684 -0.000005377585 -1036.32714602242 -0.000039015586 -1036.32715885303 -0.000012830601 -1036.32715650613 0.000002346899 -1036.32715915319 -0.000002647063 -1036.32715923555 -0.000000082364 -1036.32715923777 -0.000000002212 -1036.32715923787 -0.000000000103 -1036.32715923790 -0.000000000027 -1036.32715923794 -0.000000000050 -1036.32715924 19 1.032455293580e+03 -6.479383032720e+03 2.376580057624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. 1.49604467e+00 -1.14221949e-01 3.08724366e-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 6 6 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 -0.066465442 0.042080185 0.037854790 -0.021240274 -0.045198097 -0.060206108 -0.020936160 0.001423570 0.004123269 -0.005271268 0.014566892 0.006905246 -0.000968625 -0.013691354 -0.005132508 0.011993118 0.001297038 -0.003318374 0.013008533 0.009078884 -0.001973019 0.061452497 -0.040748902 -0.034778833 0.007549462 -0.000417597 -0.000930124 0.015622723 0.041503731 0.051873585 -0.002518635 0.000892162 0.006868258 0.002715355 0.000893208 -0.005803225 0.000249390 0.013059559 0.004566347 0.012245945 -0.004236013 -0.003179760 0.009850300 -0.015899257 -0.008125918 -0.012319534 -0.007002918 0.002161603 -0.003379587 0.014150521 0.004595139 0.007800620 -0.000837802 0.002696620 -0.000306311 -0.000092657 -0.003294012 -0.002032268 -0.001440137 0.001798848 0.010830437 -0.007356767 -0.005989327 -0.015631697 -0.002215351 0.005202425 -0.010804816 -0.003084690 0.008847919 -0.004331879 -0.002601282 -0.017258087 0.011612232 -0.000538320 0.004570434 -0.002101669 0.000989000 0.001338762 0.001400849 0.000048945 0.000328490 -0.003306276 0.000199344 0.000565272 -0.002657206 0.001424662 0.001433145 0.002229265 0.003405255 0.000132887 0.000684729 -0.002573043 0.005588852 0.004547822 0.001173095 -0.003866596 -0.000012729 -0.002995892 -0.001121623 -0.002615701 -0.003469742 -0.000410072 -0.003295033 -0.001975417 -0.001474208 0.003431350 -0.000924609 0.002209503 -0.002582027 0.001399909 0.001063510 -0.003150194 0.005274159 -0.001030475 0.004786545 0.000999680 0.000774209 0.000384444 0.001686352 0.000375706 0.002217746 0.003800487 0.002266527 -0.000672830 -0.002256504 0.003300377 0.001986800 0.000209718 -0.003549456 0.066465442 0.015089285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.34628406721 -1036.34640822466 -0.000124157457 -1036.34639831587 0.000009908793 -1036.34640998224 -0.000011666365 -1036.34637180688 0.000038175359 -1036.34638117362 -0.000009366739 -1036.34637605871 0.000005114908 -1036.34638188164 -0.000005822931 -1036.34638210755 -0.000000225913 -1036.34638210884 -0.000000001285 -1036.34638210899 -0.000000000156 -1036.34638210903 -0.000000000036 -1036.34638210905 -0.000000000022 -1036.34638211 13 1.031091023549e+03 -6.396968661022e+03 2.336279873971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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 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 -18.765230 -18.763540 -9.999293 -9.993621 -9.947181 -9.939345 -9.933962 -9.931373 -9.931179 -9.927444 -9.926721 -9.926682 -9.925077 -9.922720 -9.922400 -9.921413 -9.920582 -9.920374 -9.916417 -9.912960 -9.904298 -9.903661 -9.898160 -9.896373 -9.889726 -0.957663 -0.955287 -0.823974 -0.793184 -0.787110 -0.742615 -0.725311 -0.714727 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5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13255 0.85911 0.97981 0.86174 1.16359 1.21718 0.97734 0.29040 0.34566 0.32952 1.13253 0.85913 0.97143 0.89573 1.31932 1.04445 1.00317 0.41990 0.29229 0.29014 1.17438 0.81361 0.75112 0.52269 0.92078 0.88543 0.77558 -0.13400 -0.02765 0.15050 1.17436 0.81369 0.75165 0.48510 0.89405 0.90036 0.80186 -0.16985 -0.04258 0.14632 1.17432 0.81370 0.74873 0.49066 0.90030 0.90992 0.80755 -0.09363 -0.08919 0.16205 1.17435 0.81375 0.74834 0.47759 0.90491 0.89152 0.80775 -0.18013 -0.09711 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0.74745 0.57599 0.91128 0.78903 0.92211 0.16836 0.26458 0.24367 1.17437 0.81395 0.74752 0.57837 0.91865 0.78606 0.91763 0.21094 0.26162 0.20918 1.17444 0.81406 0.75736 0.54029 0.90658 0.91441 0.77163 -0.02499 0.17160 0.22284 1.17442 0.81413 0.75577 0.53917 0.92388 0.90070 0.77662 0.07700 0.07337 0.19216 1.17418 0.81424 0.72029 0.75702 0.91387 0.92638 0.89594 0.22173 0.22552 0.20279 1.17418 0.81427 0.72179 0.73961 0.93596 0.93339 0.86723 0.23705 0.23550 0.16874 1.17419 0.81432 0.72343 0.73151 0.87529 0.92545 0.93233 0.15837 0.23264 0.24639 0.51140 0.20193 0.51299 0.21894 0.50713 0.17543 0.51234 0.20659 0.51457 0.24329 0.51642 0.24361 0.51647 0.24280 0.51513 0.25169 0.51503 0.24826 0.50853 0.25375 0.51209 0.25402 0.50799 0.23691 0.50839 0.26531 0.51275 0.26350 0.50520 0.22713 0.50652 0.25731 0.50995 0.26302 0.51002 0.26253 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 C C 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 -0.156892 -0.228104 0.167562 0.245045 0.175591 0.277517 0.200186 -0.322916 0.055901 -0.016286 0.340473 0.343376 -0.438210 -0.364609 -0.359921 -0.431111 -0.250168 0.479611 -0.610793 -0.618274 -0.248220 -0.227218 -0.851952 -0.827737 -0.813909 0.286672 0.268073 0.317437 0.281074 0.242140 0.239974 0.240732 0.233179 0.236702 0.237720 0.233896 0.255100 0.226304 0.223743 0.267675 0.236167 0.227026 0.227449 0.00000 1.53968788e+00 -7.94179978e-02 2.81310347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9135 -0.2019 0.7150 3.9834 -138.5749 -137.8707 -144.0565 16.4295 7.0620 -0.5913 1.5925 2.2967 -3.8892 16.4295 7.0620 -0.5913 97.8801 16.9483 -6.8629 -35.6040 -71.0747 -32.5407 23.3210 3.2231 -3.5845 -6.4787 -9366.6044 -1785.6930 -1300.9935 320.0520 198.2086 -32.2611 -141.1197 20.0568 -273.6766 -1989.3151 -1852.0395 -544.3540 -132.8419 67.9676 -54.4063 0 -1036.3463821 9.016E-9 4.196E-5 1.1839735,1.7075192,-2.8914926,12.2149673,5.250433,-0.4396517 C01 [X(C23H18O2)] 1.5396879 -0.079418 0.2813103 @ 0.000138412 -0.000087452 -0.000062663 -0.000061086 -0.000112537 -0.000115333 -0.000013294 -0.000045965 0.000013148 -0.000005727 0.000017620 -0.000011995 0.000063232 0.000011028 -0.000025289 0.000046666 -0.000026839 -0.000018965 -0.000009894 -0.000015992 -0.000001276 -0.000183407 0.000115973 0.000087896 -0.000133805 -0.000049909 0.000003463 0.000099005 0.000160199 0.000159322 0.000044228 0.000013687 -0.000006977 0.000057380 0.000005528 -0.000028160 -0.000036733 -0.000007190 -0.000002014 -0.000034331 0.000042514 0.000014432 -0.000007263 -0.000015840 -0.000006038 0.000020403 0.000006582 0.000020019 0.000040918 -0.000009871 -0.000012530 0.000015831 0.000002420 0.000009773 -0.000008127 0.000007799 0.000013075 -0.000019474 0.000005425 -0.000016022 -0.000004757 -0.000005700 0.000012615 0.000007938 -0.000009751 -0.000011168 0.000002273 -0.000006952 -0.000018803 0.000022025 0.000000695 0.000019304 -0.000028496 -0.000001092 -0.000011170 -0.000004071 -0.000001585 -0.000002047 0.000004593 -0.000007207 -0.000009340 0.000004445 0.000006843 0.000006065 -0.000004684 -0.000005156 -0.000001901 -0.000002376 -0.000000490 0.000001321 -0.000001362 0.000004480 -0.000005473 -0.000001633 -0.000001649 0.000000616 0.000000324 -0.000001277 0.000003865 -0.000002787 0.000001107 0.000005939 -0.000004105 0.000008799 0.000002045 -0.000003338 -0.000006167 0.000003957 0.000003875 0.000007357 0.000010477 -0.000007902 -0.000005622 -0.000008816 -0.000004330 -0.000003198 -0.000005657 -0.000008275 0.000001512 -0.000001922 0.000006177 0.000003927 -0.000003178 0.000006769 0.000003138 -0.000000227 0.000006765 0.000000808 -0.000000369 308.2448999999998 AuxInfo=1/0/N:25,23,24,21,22,17,15,16,13,14,19,20,18,11,12,4,7,5,6,9,3,8,10,1,2/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5s7;;s2s6s9;s9;s9;s5;s6;s4;s7;s13s14;;s11s18;s12s18;s15;s16s21;s11;s12;s18;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000283053 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C23H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2448999999998 0 1 AuxInfo=1/0/N:25,23,24,21,22,17,15,16,13,14,19,20,18,11,12,4,7,5,6,9,3,8,10,1,2/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5s7;;s2s6s9;s9;s9;s5;s6;s4;s7;s13s14;;s11s18;s12s18;s15;s16s21;s11;s12;s18;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17932.inp" -scrdir="/scratch/" chk=000283053-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283053 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 12 12 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 15.9949146 15.9949146 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000052 0.175254 0.026381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.929928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1993.2513220834 286 672 286 86 86 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 0 308.2448999999998 AuxInfo=1/0/N:25,23,24,21,22,17,15,16,13,14,19,20,18,11,12,4,7,5,6,9,3,8,10,1,2/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5s7;;s2s6s9;s9;s9;s5;s6;s4;s7;s13s14;;s11s18;s12s18;s15;s16s21;s11;s12;s18;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.554044 0.000000 3.619615 3.035935 0.000000 3.614580 3.243818 1.503737 0.000000 2.475447 4.438096 1.432739 2.365754 0.000000 4.883700 2.424645 1.426500 2.702521 2.452295 0.000000 2.480424 4.667034 2.379514 1.432800 2.378704 3.789733 0.000000 1.263088 5.299188 2.402060 2.390137 1.502372 3.737228 1.493707 0.000000 7.432603 2.408099 3.905917 4.777669 5.016772 2.595579 6.089628 6.268741 0.000000 6.216677 1.269988 2.601555 3.350773 3.876316 1.504531 4.698189 5.002035 1.512180 0.000000 7.712079 3.506001 4.436189 5.316979 5.390444 3.243409 6.519229 6.616621 1.429154 2.553702 0.000000 8.566049 3.047328 5.024652 5.877108 6.120647 3.686921 7.220862 7.406010 1.429487 2.535165 2.480606 0.000000 3.097937 5.201680 2.495615 3.717086 1.400298 2.879525 3.744570 2.594343 5.221207 4.379774 5.491341 6.230399 0.000000 5.196741 3.629967 2.449322 3.923689 2.772042 1.432548 4.750373 4.263636 2.940942 2.503939 3.374663 3.846235 2.439338 0.000000 4.875477 2.936038 2.672499 1.410008 3.757340 3.466598 2.446385 3.714952 4.907417 3.517471 5.517360 5.894918 5.072391 4.857590 0.000000 3.136599 5.587717 3.725232 2.486368 3.752938 5.098660 1.402380 2.602683 7.241315 5.831143 7.658065 8.354545 5.082508 6.135497 2.866313 0.000000 4.497870 4.862232 2.862065 4.331499 2.417655 2.492915 4.754616 3.850104 4.332471 3.826831 4.594647 5.211792 1.416489 1.407746 5.522527 6.149027 0.000000 9.989087 5.088799 6.634783 7.565398 7.572579 5.282691 8.836900 8.902095 2.852563 4.363983 2.475733 2.475343 7.470497 5.112784 7.641188 9.987987 6.311801 0.000000 9.037304 4.703044 5.825264 6.731267 6.712328 4.580674 7.928294 7.978456 2.447181 3.839405 1.415056 2.832626 6.661837 4.478251 6.883511 9.062929 5.621488 1.415619 0.000000 9.753751 4.384411 6.271080 7.172646 7.291449 4.891942 8.500957 8.624871 2.447027 3.827171 2.833154 1.414225 7.258036 4.823185 7.188132 9.647011 6.110710 1.416114 2.428599 0.000000 5.225382 4.235983 3.903637 2.437414 4.737084 4.854892 2.785044 4.265337 6.274671 4.920487 6.819372 7.237715 6.122578 6.216460 1.421116 2.449831 6.759223 8.946488 8.161019 8.512812 0.000000 4.533523 5.403163 4.322128 2.845834 4.749624 5.531859 2.420814 3.852467 7.314126 5.916430 7.781892 8.355936 6.140155 6.763150 2.477232 1.417167 7.033825 10.030588 9.159688 9.646212 1.414822 0.000000 6.910026 3.929727 4.029467 4.786297 4.832326 3.215669 5.806606 5.886209 2.583625 3.006507 1.522019 3.889820 5.035498 3.477357 5.100823 6.882785 4.428446 3.852516 2.532211 4.354169 6.288510 7.085802 0.000000 8.737513 3.029303 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7.157302 8.044181 8.172729 5.781184 9.384929 9.514653 3.438233 4.700225 3.930390 2.167244 8.105456 5.671299 8.010880 10.520078 6.922972 2.174383 3.424376 1.097239 9.316743 10.483700 5.451319 2.715132 2.754810 9.090129 4.766588 7.135923 11.511267 7.116942 4.332867 0.000000 6.314564 4.551388 4.824922 3.425561 5.771537 5.610752 3.880850 5.359844 6.677637 5.417354 7.240563 7.536209 7.140894 7.018896 2.173193 3.439656 7.684792 9.228790 8.511415 8.768349 1.095842 2.173858 6.796469 7.439012 10.659878 7.896572 7.732743 2.506099 4.359853 8.778014 9.087412 9.520118 0.000000 5.282524 6.370386 5.415689 3.940922 5.786021 6.623035 3.419585 4.772038 8.336881 6.956069 8.786051 9.357668 7.163389 7.857853 3.463534 2.184362 8.104464 11.020518 10.145563 10.639480 2.179386 1.095240 8.059959 9.300574 12.485906 7.614866 8.782960 4.359206 2.544749 9.166545 10.630141 11.463556 2.500314 0.000000 6.547831 3.459434 3.650620 4.086296 4.611343 3.118246 5.139694 5.464552 2.843062 2.820303 2.190584 4.205000 5.117656 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4.958705 4.565011 4.895881 3.333957 6.934843 7.953431 5.342463 1.105805 5.846192 6.813572 3.388786 4.933119 8.823021 5.440963 5.978816 3.575930 7.299248 8.947446 5.466060 6.301949 5.484149 0.000000 9.728537 4.114852 6.307213 7.068553 7.357348 5.095794 8.386238 8.595886 3.479764 4.046106 4.650140 2.171932 7.442340 5.208242 6.988278 9.459992 6.439643 4.036264 4.840629 2.621777 8.248154 9.393822 6.034135 1.103162 5.014436 8.436720 4.552522 6.131347 10.445182 6.789619 5.916481 2.336776 8.450626 10.349297 6.261508 6.812286 6.398457 1.787336 0.000000 8.824710 2.645900 5.320984 5.775899 6.564049 4.317449 7.151450 7.619419 2.957516 3.040387 4.274569 2.173286 6.974192 4.915806 5.454096 8.086110 6.233131 4.455143 4.850293 3.211032 6.629377 7.851788 5.420656 1.104062 5.697537 8.031572 4.577119 4.517711 9.120068 6.849582 5.920981 3.394343 6.737674 8.756106 5.337979 6.282189 5.882157 1.770130 1.791760 0.000000 11.562055 7.180850 8.429945 9.509656 9.170282 7.051604 10.702131 10.575472 4.863486 6.355592 4.350391 4.365676 8.801350 6.539373 9.718915 11.920928 7.505957 2.175945 3.078192 3.091400 11.048957 12.074267 5.512335 5.536676 1.107635 9.630995 5.534818 9.003485 12.819057 7.399495 3.186889 3.202880 11.377093 13.085642 6.403206 5.434179 5.933932 6.158961 5.395337 6.297176 0.000000 11.740420 7.063073 8.530129 9.405910 9.408770 7.244486 10.634555 10.697302 4.891986 6.377057 4.120231 4.619882 9.254296 7.024177 9.430816 11.735917 8.101168 2.180516 2.722651 3.423392 10.656253 11.738599 5.102753 5.933734 1.104141 10.143623 6.167378 8.671305 12.668479 8.183017 2.513274 3.743678 10.869469 12.683941 5.857437 4.794312 5.787250 6.714787 5.960498 6.441294 1.780458 0.000000 12.148594 6.913942 8.756009 9.642818 9.714119 7.388126 10.953767 11.055241 4.891277 6.371216 4.626635 4.111597 9.568311 7.180716 9.600300 12.074118 8.345765 2.180213 3.428097 2.715715 10.862192 12.025533 5.938859 5.098462 1.104055 10.503157 6.233598 8.742218 13.051951 8.423002 3.749949 2.503501 11.026574 12.982986 6.607607 5.927000 6.597931 5.964840 4.829959 5.640269 1.780708 1.787976 0.000000 C23H18O2 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 0 308.2448999999998 AuxInfo=1/0/N:25,23,24,21,22,17,15,16,13,14,19,20,18,11,12,4,7,5,6,9,3,8,10,1,2/E:(2,3)(11,12)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:43O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5s7;;s2s6s9;s9;s9;s5;s6;s4;s7;s13s14;;s11s18;s12s18;s15;s16s21;s11;s12;s18;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4594809 0.1271135 0.1135976 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= 17391 NPrTT= 89832 LenC2= 14874 LenP2D= 46797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.19D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 275 275 276 276 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.94785527200 -1036.07397228848 -0.126117016473 -1036.13712375080 -0.063151462321 -1035.53880743952 0.598316311278 -1036.30319861569 -0.764391176168 -1036.34237143606 -0.039172820369 -1036.34599709205 -0.003625655990 -1036.34617199751 -0.000174905463 -1036.34622742002 -0.000055422514 -1036.34623673893 -0.000009318908 -1036.34641293680 -0.000176197873 -1036.34641271012 0.000000226682 -1036.34641343927 -0.000000729143 -1036.34641357820 -0.000000138936 -1036.34641366417 -0.000000085970 -1036.34641366740 -0.000000003233 -1036.34641366755 -0.000000000142 -1036.34641366762 -0.000000000076 -1036.34641366758 0.000000000041 -1036.34641367 19 1.031090872464e+03 -6.396968054893e+03 2.336279446677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034997. 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= 41041 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= 1.72D-14 1.00D-09 XBig12= 9.24D+02 1.48D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.55D+02 3.09D+00. 129 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 9.86D-01 8.46D-02. 129 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 6.33D-04 1.86D-03. 96 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.13D-07 2.21D-05. 16 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.94D-11 5.18D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 5.60D-15 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 630 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.260 20.358 261.780 -15.431 -0.890 166.415 694.449 25.311 611.343 -46.542 7.536 303.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5467.900S 2018-03-30T17:33:23.000+02:00 -18.76523 -18.76354 -9.99929 -9.99362 -9.94719 -9.93936 -9.93395 -9.93138 -9.93119 -9.92745 -9.92672 -9.92668 -9.92508 -9.92273 -9.92240 -9.92141 -9.92058 -9.92037 -9.91643 -9.91296 -9.90430 -9.90366 -9.89816 -9.89637 -9.88972 -0.95767 -0.95529 -0.82398 -0.79318 -0.78711 -0.74262 -0.72531 -0.71473 -0.70936 -0.69166 -0.66967 -0.64181 -0.63783 -0.61758 -0.61446 -0.59529 -0.56382 -0.54856 -0.52877 -0.52477 -0.51734 -0.48923 -0.46962 -0.46590 -0.44307 -0.43889 -0.43607 -0.41342 -0.40530 -0.40009 -0.39755 -0.39477 -0.39183 -0.38496 -0.38118 -0.37321 -0.37070 -0.36936 -0.36540 -0.36351 -0.36040 -0.35707 -0.34584 -0.33841 -0.33695 -0.33013 -0.32693 -0.32426 -0.32217 -0.30966 -0.30613 -0.29998 -0.29736 -0.27418 -0.24902 -0.24004 -0.22340 -0.21937 -0.21744 -0.21156 -0.20653 -0.12589 -0.11093 -0.06446 -0.04688 -0.03841 -0.02583 -0.01372 0.01230 0.08055 0.08268 0.08768 0.09267 0.09790 0.10113 0.10430 0.10549 0.11672 0.11959 0.12138 0.12648 0.13465 0.13552 0.14075 0.15063 0.15137 0.15652 0.15855 0.16098 0.16725 0.17022 0.17312 0.17564 0.17960 0.18120 0.18577 0.19586 0.20522 0.20809 0.21968 0.22173 0.23439 0.23883 0.24158 0.24546 0.24615 0.25120 0.25629 0.25718 0.26055 0.26589 0.27293 0.27678 0.28074 0.28388 0.28743 0.29169 0.29424 0.30685 0.31466 0.32223 0.32398 0.32790 0.33301 0.33570 0.34509 0.34797 0.35602 0.35654 0.36271 0.36578 0.36706 0.37231 0.37438 0.37696 0.37955 0.38441 0.38692 0.39995 0.40120 0.40434 0.41086 0.41391 0.41676 0.42541 0.43015 0.43666 0.44089 0.44444 0.45054 0.45690 0.46387 0.46959 0.47762 0.48199 0.49185 0.49994 0.51076 0.52345 0.53151 0.53609 0.54456 0.54627 0.55792 0.56942 0.57181 0.58041 0.59172 0.59685 0.60037 0.61568 0.62353 0.62822 0.64271 0.64791 0.65923 0.67716 0.67937 0.69550 0.73078 0.75198 0.76647 0.76858 0.78353 0.79265 0.80906 0.81586 0.83580 0.83780 0.86379 0.87507 0.87830 0.89717 0.90265 0.92135 0.92782 0.93657 0.95079 0.96601 0.97752 0.98670 1.00388 1.01038 1.01808 1.02604 1.03663 1.04719 1.05606 1.06745 1.07417 1.09368 1.10464 1.11839 1.12354 1.13434 1.14337 1.14662 1.16481 1.17740 1.19093 1.20405 1.21165 1.23034 1.24985 1.26232 1.27119 1.29138 1.30805 1.32080 1.34124 1.39510 1.41750 1.46744 1.47428 1.69775 1.74715 22.25479 22.40121 22.44490 22.51240 22.53793 22.56786 22.57924 22.59671 22.60446 22.61493 22.61594 22.63636 22.64602 22.65070 22.68022 22.70014 22.70388 22.70973 22.72178 22.74249 22.78614 22.79408 22.81610 41.54673 41.56313 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 C C 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 -0.156886 -0.228121 0.167595 0.245107 0.175653 0.277357 0.200089 -0.322936 0.055639 -0.016156 0.340759 0.343402 -0.438369 -0.364561 -0.360020 -0.431047 -0.250118 0.479523 -0.610796 -0.618221 -0.248268 -0.227179 -0.851906 -0.827691 -0.813980 0.286725 0.268119 0.317423 0.281055 0.242116 0.240023 0.240692 0.233185 0.236698 0.237698 0.233893 0.255101 0.226287 0.223736 0.267666 0.236201 0.227048 0.227466 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C C C C C C C C C C C C C -0.156886 -0.228121 0.167595 0.245107 0.175653 0.277357 0.200089 -0.322936 0.055639 -0.016156 0.340759 0.343402 -0.151644 -0.096442 -0.042598 -0.149993 -0.008002 0.479523 -0.370773 -0.377528 -0.015083 0.009519 -0.125214 -0.110003 -0.123265 0.00000 1.53434027e+00 2.91438059e-02 3.17074207e-01 3.82259969e+02 2.03575615e+01 2.61779983e+02 -1.54311065e+01 -8.90457723e-01 1.66415124e+02 -1.8976 0.0005 0.0008 0.0009 0.8705 4.6224 7.0031 18.1616 31.1897 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 3.4745 18.0002 31.1731 38.3944 61.2385 102.3896 110.6975 123.5745 127.3461 141.8799 150.7770 155.5039 190.0612 207.8269 223.3460 230.8024 267.1882 272.9317 279.2713 287.3502 323.1541 357.3538 407.8227 416.7528 443.2333 446.5217 484.8612 501.5932 519.3759 521.2758 529.1274 544.2551 560.2888 563.5450 581.9275 613.4387 640.0079 667.5945 674.0110 728.5841 743.3017 756.6924 767.2524 778.4462 792.1219 810.9480 861.5878 867.4388 893.3857 898.4319 916.4049 935.4739 952.0976 959.1511 980.6451 983.7340 991.8614 999.6349 1005.0786 1016.9700 1019.1087 1029.6514 1041.2701 1044.7421 1046.0767 1050.9520 1078.2923 1086.4925 1139.0183 1168.3645 1171.8586 1183.6932 1200.5006 1210.0165 1243.3105 1253.9693 1268.4573 1294.3360 1312.9325 1357.0632 1368.1967 1391.0840 1396.9541 1399.9399 1402.1542 1413.8258 1425.6910 1438.4837 1450.4198 1458.0374 1465.0097 1466.3917 1470.5678 1472.8654 1473.3446 1480.4307 1490.4912 1540.1722 1573.7425 1581.7293 1589.4546 1603.8924 1613.0281 1616.0138 1632.9617 2975.3984 2981.7208 2986.0391 3056.9608 3061.5338 3068.7939 3084.8320 3086.7147 3090.8642 3115.5452 3119.6070 3133.8956 3138.0110 3148.0611 3149.9387 3164.8368 3167.6257 3192.3382 1.0153 5.4731 4.0179 4.8210 5.4122 2.0273 4.3907 1.2924 1.2985 5.1877 3.9473 5.9609 3.2025 4.1139 2.8075 5.9330 4.0587 3.7708 5.2917 4.8730 3.2345 5.8650 3.8569 5.6094 3.9962 4.3152 4.0429 4.8254 3.9264 3.8374 4.4219 6.4325 4.5077 3.3233 5.3051 4.2759 5.8292 6.4988 4.9688 3.9969 5.9079 1.4489 6.6606 4.0327 1.5858 3.7825 2.8531 1.3313 6.1582 1.3148 1.4663 2.4106 3.3799 1.4569 1.5767 4.3599 6.8027 1.3930 1.3834 1.6109 1.6686 2.0502 1.6405 1.5997 1.5650 1.6307 2.0547 1.9155 3.5804 1.3137 1.4229 1.8554 1.9561 2.0407 1.9687 1.5848 3.8838 1.5576 6.6989 7.4148 9.2773 2.4070 1.2287 1.3598 1.2224 2.1926 2.9046 2.1090 2.6672 2.7549 1.2532 2.5800 1.0694 1.0911 1.0672 1.1456 1.3765 8.9302 7.1123 7.8237 7.0742 7.6870 7.2191 5.8441 10.8562 1.0388 1.0372 1.0373 1.0946 1.0972 1.0964 1.0992 1.0999 1.1002 1.0909 1.0919 1.0863 1.0865 1.0917 1.0917 1.0989 1.0994 1.0949 0.0000 0.0010 0.0023 0.0042 0.0120 0.0125 0.0317 0.0116 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