Gaussian 09 GINC-KIMIK2063 CBGUSER 000211491 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:13,12,10,15,16,17,18,5,6,7,8,9,4,14,19,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s1s9;s9;s10;s11;s14;s14;s15;s16;s2s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7140.inp" -scrdir="/scratch/" chk=000211491.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 000211491 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 11 39 19 44 7 8 9 5 6 10 20 7 21 22 8 23 24 25 26 27 28 11 12 29 13 30 31 14 32 33 34 35 36 37 38 15 16 17 40 18 41 19 42 19 43 1.444 0.99 1.3759 0.9872 1.4983 1.501 1.4987 1.5424 1.5406 1.5415 1.1168 1.5368 1.1044 1.1079 1.5372 1.108 1.1048 1.1176 1.1117 1.1112 1.1116 1.5629 1.5299 1.1255 1.5266 1.1073 1.1081 1.5099 1.1168 1.0977 1.0983 1.0933 1.096 1.0959 1.096 1.4006 1.4068 1.3976 1.0903 1.3912 1.0945 1.4015 1.084 1.4055 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 19 7 7 8 5 5 5 6 6 10 4 4 4 7 7 21 4 4 4 8 8 23 3 3 3 5 5 25 3 3 3 6 6 27 3 3 3 11 11 12 4 4 4 13 13 30 1 1 1 9 9 14 9 9 9 33 33 34 10 10 10 36 36 37 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 2 2 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 44 8 9 9 6 10 20 10 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 12 29 12 29 29 13 30 31 30 31 31 9 14 32 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 17 18 18 109.0586 112.1152 110.4122 113.9258 111.5907 108.813 110.3477 108.6621 111.5512 108.7683 108.6404 110.7469 110.6135 109.7327 109.6141 109.5375 106.5008 111.2641 109.7035 110.3914 109.3876 109.6088 106.36 109.5723 108.169 112.9022 109.574 109.9304 106.6011 109.6523 112.5871 108.0705 110.1036 109.3332 106.9985 107.2929 116.0622 106.7866 111.4779 106.472 108.2496 112.5667 109.9889 109.4166 109.8166 109.2404 105.5689 111.3718 105.7206 107.3156 111.1384 109.9693 111.1977 110.5987 111.5882 112.1298 106.1629 107.7338 108.3691 111.7089 111.6756 111.0815 107.4083 107.3287 107.4035 119.6481 120.3173 120.0344 120.5449 120.1912 119.2639 120.5752 118.9597 120.462 118.1976 120.5677 121.234 118.2313 121.9585 119.8096 122.4201 115.1661 122.4138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 39 39 39 44 44 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 12 12 12 29 29 29 3 3 3 11 11 11 29 29 29 4 4 4 30 30 30 31 31 31 1 1 9 9 32 32 11 11 16 16 11 11 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 43 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 14 32 17 18 5 25 26 5 25 26 6 27 28 6 27 28 11 12 29 11 12 29 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 13 30 31 13 30 31 13 30 31 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 1 14 32 1 14 32 1 14 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 16 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 2 18 2 18 2 17 2 17 -63.4681 175.7048 56.9394 0.8933 -179.1827 -61.2736 179.326 61.6108 172.2389 52.8385 -64.8767 60.5344 -62.4122 179.6318 -171.6844 65.369 -52.5869 -81.621 43.7696 164.5439 152.5102 -82.0992 38.6751 -55.9846 -177.7201 65.0663 -178.6843 59.5802 -57.6334 62.2985 -59.437 -176.6507 55.5166 -65.6634 177.4444 177.4884 56.3084 -60.5838 -62.6995 176.1206 59.2283 -167.6324 69.5599 -45.9737 71.2857 -51.522 -167.0556 -48.6019 -171.4096 73.0568 59.2862 177.8189 -65.3425 -178.3932 -59.8604 56.9782 -61.8801 56.6527 173.4913 -58.058 66.3454 -176.3749 63.3066 -172.29 -55.0103 179.5611 -56.0356 61.2442 82.2017 -160.2015 -36.631 -45.8944 71.7024 -164.7271 -163.7516 -46.1548 77.4157 166.784 -75.2768 46.5111 -69.9839 47.9553 169.7432 46.7975 164.7367 -73.4754 -61.6278 58.6876 178.5662 61.2765 -178.4081 -58.5296 176.6134 -63.0711 56.8074 -157.5362 22.3054 81.485 -98.6734 -41.381 138.4606 -179.5031 0.562 0.6548 -179.2801 179.6835 -0.9532 -0.4755 178.8878 -0.413 179.8967 179.5226 -0.1677 0.0634 179.7839 -179.2902 0.4302 179.9135 -0.005 -0.3983 179.6831 -179.7456 0.1785 0.5278 -179.5482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11595 LenP2D= 36801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.47D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00284 0.00368 0.00420 0.00475 0.00495 0.00510 0.00618 0.00836 0.01371 0.01466 0.01982 0.02020 0.02043 0.02075 0.02082 0.02091 0.02101 0.02108 0.02119 0.02140 0.02612 0.02811 0.03335 0.03658 0.04195 0.04296 0.04432 0.04597 0.04759 0.04778 0.04920 0.05071 0.05370 0.05469 0.05490 0.05537 0.05557 0.05691 0.05743 0.05874 0.06119 0.06381 0.07451 0.07743 0.08095 0.08242 0.08630 0.08796 0.09006 0.09211 0.09348 0.12378 0.12424 0.13822 0.15172 0.15662 0.15864 0.15966 0.15998 0.16000 0.16001 0.16005 0.16006 0.16024 0.16066 0.16287 0.16559 0.16692 0.18002 0.18946 0.19930 0.20729 0.21999 0.22080 0.22789 0.23005 0.23648 0.24823 0.25018 0.25127 0.27240 0.27572 0.27790 0.28297 0.28506 0.29031 0.29553 0.30001 0.30811 0.30821 0.31684 0.31883 0.31955 0.32073 0.32366 0.32478 0.32649 0.32813 0.32825 0.32870 0.32904 0.33185 0.33191 0.33612 0.33949 0.34114 0.34133 0.34165 0.34303 0.34359 0.34555 0.34846 0.35124 0.35493 0.36555 0.38280 0.41404 0.41690 0.45020 0.45070 0.45491 0.47576 0.48281 0.49906 0.50127 RFO step: Lambda=-2.95794616D-07. 1 2 0.00129108 0.00000092 0.00000057 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.75597 1.91681 2.66371 1.86943 2.81267 2.82018 2.85101 2.92637 2.92639 2.92677 2.10454 2.91401 2.09405 2.09568 2.91217 2.09533 2.09142 2.08146 2.11548 2.11536 2.08688 2.99905 2.90727 2.10831 2.91901 2.09762 2.09679 2.87034 2.10633 2.08346 2.08856 2.08535 2.08837 2.09153 2.08891 2.67563 2.67766 2.66938 2.07391 2.66293 2.06660 2.67555 2.07544 2.67107 2.06779 1.77396 1.93141 1.92533 2.04792 1.95242 1.89671 1.93830 1.88515 1.97236 1.88302 1.88561 1.96317 1.92244 1.90411 1.90154 1.89709 1.87318 1.94727 1.90614 1.93331 1.90268 1.89806 1.87473 1.92996 1.90321 1.93673 1.90820 1.90715 1.87767 1.94924 1.91948 1.89802 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0.00004 -0.00012 -0.00002 -0.00013 -0.00004 2.75600 1.91674 2.66363 1.86943 2.81281 2.82003 2.85114 2.92640 2.92635 2.92675 2.10456 2.91402 2.09405 2.09571 2.91210 2.09532 2.09141 2.08141 2.11544 2.11537 2.08687 2.99866 2.90731 2.10840 2.91899 2.09761 2.09680 2.87049 2.10627 2.08344 2.08850 2.08528 2.08837 2.09153 2.08891 2.67565 2.67766 2.66933 2.07392 2.66293 2.06660 2.67559 2.07545 2.67103 2.06781 1.77366 1.93136 1.92577 2.04834 1.95209 1.89674 1.93829 1.88513 1.97228 1.88310 1.88561 1.96341 1.92239 1.90407 1.90163 1.89690 1.87311 1.94722 1.90617 1.93326 1.90268 1.89804 1.87482 1.92998 1.90299 1.93689 1.90786 1.90733 1.87787 1.94932 1.91951 1.89796 1.91016 1.91455 1.87064 1.83277 1.97916 1.92374 1.94344 1.89040 1.89241 1.99858 1.89914 1.89350 1.91179 1.90177 1.85351 1.86952 1.92942 1.91233 1.99046 1.87554 1.88515 1.90485 1.94306 1.95459 1.87599 1.87860 1.90398 1.95021 1.93767 1.93778 1.88063 1.87480 1.87967 2.09728 2.11456 2.07135 2.11213 2.09490 2.07613 2.11145 2.06278 2.10880 2.08406 2.09699 2.10208 2.08806 2.11982 2.07527 2.14280 2.04121 2.09915 -0.56316 -2.74134 1.46619 0.00715 -3.12581 -1.02817 -3.12629 1.09148 2.99144 0.89333 -1.17209 1.03572 -1.08871 -3.13218 -2.93341 1.22534 -0.81813 -2.63005 -0.50451 1.62069 1.40195 -2.75569 -0.63049 -0.92670 -3.05186 1.17962 -3.10661 1.05141 -1.00030 1.11190 -1.01326 -3.06497 0.91362 -1.19096 3.03074 3.07339 0.96881 -1.09268 -1.12627 3.05233 0.99085 -3.02632 1.11134 -0.89804 1.12015 -1.02538 -3.03477 -0.96193 -3.10746 1.16634 0.99888 3.09408 -1.13815 3.13580 -1.05219 0.99877 -1.11154 0.98365 3.03461 -0.99122 1.13860 -3.09685 1.11540 -3.03796 -0.99022 -3.12868 -0.99886 1.04888 0.80449 2.94516 -1.24908 -1.34418 0.79649 2.88543 2.85971 -1.28280 0.80614 -3.12847 -1.06047 1.07641 -1.06598 1.00202 3.13890 1.01212 3.08011 -1.06619 -1.10503 0.99499 3.08547 1.03365 3.13367 -1.05904 3.05440 -1.12877 0.96171 -2.90028 0.24364 1.27530 -1.86396 -0.80821 2.33571 -3.11946 0.03006 0.01986 -3.11381 3.12439 -0.03597 -0.01491 3.10792 -0.01074 -3.14157 3.12301 -0.00782 0.00092 3.13406 -3.12141 0.01173 -3.13634 -0.00365 -0.00554 3.12714 -3.14150 0.00850 0.00833 -3.12485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000021 0.005968 0.001291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.716642e-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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 11 39 19 44 7 8 9 5 6 10 20 7 21 22 8 23 24 25 26 27 28 11 12 29 13 30 31 14 32 33 34 35 36 37 38 15 16 17 40 18 41 19 42 19 43 1.4584 1.0143 1.4096 0.9893 1.4884 1.4924 1.5087 1.5486 1.5486 1.5488 1.1137 1.542 1.1081 1.109 1.5411 1.1088 1.1067 1.1015 1.1195 1.1194 1.1043 1.587 1.5385 1.1157 1.5447 1.11 1.1096 1.5189 1.1146 1.1025 1.1052 1.1035 1.1051 1.1068 1.1054 1.4159 1.417 1.4126 1.0975 1.4092 1.0936 1.4158 1.0983 1.4135 1.0942 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 19 7 7 8 5 5 5 6 6 10 4 4 4 7 7 21 4 4 4 8 8 23 3 3 3 5 5 25 3 3 3 6 6 27 3 3 3 11 11 12 4 4 4 13 13 30 1 1 1 9 9 14 9 9 9 33 33 34 10 10 10 36 36 37 11 11 15 14 14 17 14 14 18 15 15 19 16 16 19 2 2 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 39 44 8 9 9 6 10 20 10 20 20 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 12 29 12 29 29 13 30 31 30 31 31 9 14 32 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 17 18 18 101.6406 110.6618 110.3134 117.3372 111.8655 108.6732 111.0562 108.0113 113.0078 107.889 108.0376 112.4814 110.1476 109.0974 108.9501 108.695 107.3255 111.5702 109.214 110.7703 109.0158 108.7508 107.4144 110.5785 109.0457 110.9666 109.3319 109.2719 107.5828 111.6835 109.9781 108.7484 109.4479 109.696 107.1782 105.0143 113.3815 110.2273 111.3648 108.3125 108.42 114.511 108.8164 108.4875 109.5402 108.9584 106.1972 107.1143 110.5658 109.5977 114.0359 107.4251 108.009 109.1341 111.3439 111.9784 107.485 107.6376 109.0923 111.7374 111.0227 111.0265 107.7519 107.4176 107.6969 120.1657 121.1549 118.6793 121.0183 120.0228 118.9574 120.9777 118.1905 120.8227 119.4046 120.1527 120.4398 119.6352 121.4564 118.9067 122.7724 116.9501 120.2757 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 39 39 39 44 44 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 10 10 10 20 20 20 5 5 5 10 10 10 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 12 12 12 29 29 29 3 3 3 11 11 11 29 29 29 4 4 4 30 30 30 31 31 31 1 1 9 9 32 32 11 11 16 16 11 11 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 14 32 17 18 5 25 26 5 25 26 6 27 28 6 27 28 11 12 29 11 12 29 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 13 30 31 13 30 31 13 30 31 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 1 14 32 1 14 32 1 14 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 16 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 2 18 2 18 2 17 2 -32.1539 -156.9542 84.0923 0.4312 -179.0796 -58.9574 -179.202 62.4697 171.3684 51.1239 -67.2045 59.3649 -62.3568 -179.4384 -168.0885 70.1898 -46.8918 -150.6891 -28.8936 92.8545 80.3678 -157.8366 -36.0886 -53.1007 -174.8493 67.5883 -178.0048 60.2466 -57.3158 63.6965 -58.0521 -175.6145 52.3382 -68.2462 173.6452 176.0856 55.5011 -62.6075 -64.5373 174.8783 56.7696 -173.3992 63.6637 -51.4653 64.1749 -58.7621 -173.8912 -55.1165 -178.0535 66.8174 57.2746 177.3478 -65.1489 179.7014 -60.2255 57.2778 -63.6454 56.4277 173.931 -56.794 65.2332 -177.4391 63.9064 -174.0663 -56.7387 -179.267 -57.2398 60.0879 46.1117 168.7803 -71.5647 -76.9896 45.6789 165.334 163.8757 -73.4557 46.1994 -179.2568 -60.7659 61.6736 -61.0799 57.411 179.8505 57.9906 176.4815 -61.079 -63.2922 57.0306 176.8073 59.2533 179.5762 -60.6472 175.0313 -64.6459 55.1308 -166.0817 14.0616 73.1559 -106.7009 -46.1694 133.9739 -178.727 1.7293 1.1333 -178.4105 179.0129 -2.0694 -0.8459 178.0718 -0.6164 -179.9948 178.9321 -0.4463 0.0462 179.5611 -178.843 0.6719 -179.702 -0.207 -0.3254 179.1696 -179.9878 0.4885 0.4849 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:13,12,10,15,16,17,18,5,6,7,8,9,4,14,19,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s1s9;s9;s10;s11;s14;s14;s15;s16;s2s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.193040 0.000000 3.123743 7.777511 0.000000 5.589970 10.719790 2.945527 0.000000 4.404719 10.028283 2.479793 1.542363 0.000000 5.537259 9.927871 2.483590 1.540616 2.506977 0.000000 3.152585 8.691355 1.498272 2.533786 1.536828 2.919277 0.000000 4.577142 8.569267 1.501032 2.540549 2.924401 1.537234 2.463058 0.000000 2.484471 6.384607 1.498668 4.382368 3.843619 3.825222 2.512388 2.480857 0.000000 6.857229 12.086829 4.350231 1.541519 2.531524 2.548436 3.897011 3.912897 5.831632 0.000000 1.444016 5.655619 2.465980 5.307842 4.411465 4.866087 3.180586 3.768029 1.562871 6.617204 0.000000 2.861609 6.497807 2.569286 4.967747 4.456851 4.672964 2.960712 3.274913 1.529889 6.497096 2.556176 0.000000 8.128856 13.054065 5.373893 2.552029 3.893082 3.161955 5.077809 4.559382 6.792287 1.526570 7.774352 7.354842 0.000000 2.355102 4.145868 3.786836 6.712598 5.904122 6.112661 4.620793 4.871439 2.534633 8.049996 1.509906 3.141168 9.137547 0.000000 3.642747 3.683053 4.412537 7.294506 6.670516 6.435137 5.526016 5.234013 3.276238 8.563547 2.516678 4.109308 9.560426 1.400584 0.000000 2.665038 3.622339 4.790429 7.659265 6.752197 7.217824 5.354938 5.915418 3.447112 9.047535 2.530532 3.467683 10.152561 1.406849 2.431732 0.000000 4.753235 2.434121 5.754120 8.648909 8.048324 7.745322 6.854502 6.492450 4.520196 9.936283 3.807427 5.100993 10.891787 2.429934 1.397610 2.815095 0.000000 4.038511 2.348014 6.047845 8.957554 8.111630 8.410233 6.710828 7.056147 4.643502 10.356075 3.811993 4.591229 11.416471 2.430192 2.815589 1.391206 2.459891 0.000000 4.880386 1.375931 6.427922 9.372693 8.658450 8.616312 7.336981 7.279765 5.055779 10.731316 4.281669 5.275153 11.728142 2.771785 2.401763 2.400120 1.401471 1.405455 0.000000 5.916183 10.982069 3.347733 1.116844 2.174541 2.174405 2.783000 2.796419 4.606012 2.173520 5.716089 4.855439 2.702959 7.064783 7.730707 7.883601 9.038350 9.166714 9.661354 0.000000 4.840178 10.747409 3.437581 2.190449 1.104427 3.478944 2.172813 3.930188 4.666349 2.780584 5.133300 5.051023 4.126675 6.627498 7.519234 7.328278 8.880970 8.712445 9.383782 2.512641 0.000000 4.415028 9.972848 2.738293 2.181825 1.107947 2.784928 2.174454 3.335049 4.094395 2.752685 4.353667 4.993486 4.230399 5.844543 6.500125 6.800524 7.895927 8.142184 8.597597 3.095273 1.772684 0.000000 5.594910 9.877827 2.751492 2.179970 2.789285 1.108020 3.343415 2.172932 4.086303 2.763525 4.841282 5.203476 3.532954 6.073613 6.258727 7.290855 7.584296 8.461388 8.563558 3.094575 3.804013 2.608872 0.000000 6.551165 10.585084 3.441697 2.186363 3.477831 1.104796 3.921030 2.173377 4.639222 2.806903 5.801355 5.376191 2.844627 6.947388 7.156287 8.059786 8.402494 9.189325 9.316715 2.508159 4.339498 3.801578 1.771409 0.000000 2.351064 8.323184 2.130279 3.502064 2.182128 3.926334 1.117590 3.422312 2.696588 4.707456 2.812808 3.096377 6.009690 4.251326 5.314928 4.838152 6.614140 6.227524 6.972852 3.805905 2.509677 2.489325 4.163431 4.973444 0.000000 3.627315 8.970841 2.185630 2.824354 2.182290 3.357573 1.111668 2.771623 2.859888 4.240741 3.776986 2.726995 5.222277 5.074095 6.060991 5.612803 7.309055 6.933195 7.660007 2.612725 2.493519 3.094837 4.048800 4.179110 1.787382 0.000000 4.978574 8.830470 2.183844 2.843949 3.375879 2.184527 2.773881 1.111211 2.819528 4.270153 4.303678 3.073802 4.701626 5.305244 5.766145 6.169460 6.935058 7.274850 7.587547 2.642700 4.206146 4.053046 3.094071 2.490463 3.783120 2.619902 0.000000 4.949470 8.109918 2.126920 3.498347 3.916680 2.174877 3.415463 1.111574 2.648824 4.715643 3.865338 3.609638 5.232122 4.712036 4.781032 5.861762 5.956163 6.861037 6.875533 3.815918 4.968351 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5.796732 4.909808 4.214387 7.101742 7.998655 7.688406 9.257818 8.988182 9.696799 2.492333 0.000000 4.135591 10.182248 2.757730 2.179826 1.108984 2.805853 2.168863 3.327147 4.126273 2.764362 4.774793 4.549929 4.248485 6.144049 7.216558 6.623879 8.495229 7.992209 8.830820 3.085704 1.785974 0.000000 3.847535 9.969344 2.786404 2.181215 2.813290 1.108802 3.362973 2.172048 4.097788 2.789670 4.228683 5.269882 3.486411 5.735469 6.595939 6.540522 7.981651 7.931793 8.564818 3.085069 3.835001 2.648379 0.000000 5.106162 10.664790 3.452771 2.199659 3.489827 1.106733 3.926951 2.167073 4.640375 2.868769 5.022233 5.947520 2.875980 6.484892 7.029441 7.541668 8.439416 8.869982 9.263956 2.490941 4.349014 3.834855 1.785727 0.000000 3.807719 8.640638 2.120969 3.513248 2.171544 3.928582 1.101462 3.399181 2.753823 4.720380 3.941689 2.492590 6.072263 4.978762 5.899639 5.457233 7.034929 6.665396 7.363894 3.823983 2.496779 2.468485 4.174920 4.967791 0.000000 4.678907 9.258993 2.158925 2.856831 2.184161 3.354438 1.119465 2.737328 2.910151 4.281371 4.367476 3.162909 5.340822 5.502801 6.093957 6.344764 7.318437 7.529596 7.955110 2.655372 2.485327 3.093063 4.053827 4.157457 1.792035 0.000000 4.407504 9.008533 2.149832 2.842566 3.323839 2.185549 2.722489 1.119402 2.829550 4.291756 3.754806 4.062972 4.782840 5.031168 5.347406 6.232798 6.713793 7.440941 7.644277 2.641161 4.135184 4.018175 3.096777 2.483142 3.724870 2.534099 0.000000 3.241262 8.187660 2.122772 3.508533 3.909694 2.177506 3.398491 1.104332 2.618598 4.750823 2.704285 4.134024 5.252788 4.069402 4.536568 5.245079 5.944953 6.501931 6.794360 3.816697 4.954285 4.147195 2.481499 2.498197 4.224984 3.735296 1.789641 0.000000 3.391533 6.630253 2.164437 4.756419 4.449812 4.102745 3.102854 2.583494 1.115671 6.274071 2.208173 2.167091 7.077251 2.956988 3.149481 4.172414 4.423889 5.205959 5.304318 4.767139 5.229149 4.887811 4.566661 4.693401 3.477990 3.073828 2.511795 2.622081 0.000000 5.868873 12.168674 4.526989 2.177118 2.812904 2.809426 4.226444 4.213163 6.024741 1.110012 6.469068 6.829119 2.182915 7.964173 8.922882 8.601971 10.291568 10.009496 10.776019 3.085312 3.194364 2.565705 2.558455 3.209579 4.881211 4.814380 4.804398 4.882499 6.553409 0.000000 6.847706 12.871536 4.955691 2.172495 2.708850 3.521576 4.174886 4.719677 6.433822 1.109573 7.250235 7.037818 2.175046 8.717816 9.583766 9.415465 10.943738 10.793403 11.489447 2.528534 2.498123 2.986805 3.771338 3.887208 4.811885 4.426024 4.963464 5.630826 6.834091 1.774935 0.000000 2.111820 6.212606 2.760069 5.218213 5.120243 4.021156 4.232812 2.838796 2.195562 6.472032 1.114623 3.505498 7.173893 2.143908 2.730483 3.334847 4.097002 4.520981 4.821923 5.630872 6.151368 5.110969 3.954516 4.509719 4.625730 4.720036 3.462507 2.076966 2.419214 6.403889 7.281077 0.000000 3.585003 5.300673 3.482824 6.320058 5.436625 5.956368 3.960084 4.621951 2.166644 7.759451 2.814409 1.102518 8.863349 2.621569 3.081006 3.073577 3.818483 3.814209 4.130764 6.475495 5.999544 5.633085 6.170925 6.782048 3.576994 4.123428 4.773048 4.737519 2.471788 7.879464 8.119284 3.728109 0.000000 2.825942 6.392735 2.834387 5.444768 4.300771 5.277486 3.048807 4.278028 2.196835 6.717582 2.819560 1.105217 7.997621 3.206752 4.227528 3.337301 5.115668 4.403798 5.182981 5.827353 4.829396 4.258724 5.298999 6.272039 2.372996 3.612940 4.722153 4.594544 3.100695 6.685485 6.998330 3.870480 1.780246 0.000000 4.081540 7.078613 2.850174 5.174154 4.165824 5.208544 2.665824 4.067100 2.203493 6.596985 3.557445 1.103521 7.762594 4.023702 4.578205 4.579036 5.500752 5.502811 5.904535 5.205350 4.519709 4.574649 5.595072 6.093799 2.212869 2.622922 4.070766 4.590107 2.535413 6.860354 6.785961 4.363697 1.780614 1.799201 0.000000 6.948273 12.874456 5.374237 2.912239 4.358478 2.903192 5.410070 4.349350 6.745528 2.207201 7.149866 7.893712 1.105120 8.650780 9.303302 9.584470 10.714202 10.957248 11.467374 3.204220 4.851740 4.564407 3.111677 2.323392 6.369780 5.645321 4.601605 4.783792 6.904535 2.541013 3.107729 6.709253 8.833699 8.061807 7.921573 0.000000 7.743898 13.472786 5.675520 2.854309 4.248532 3.537848 5.309125 4.769216 7.043117 2.199461 7.800983 8.007927 1.106790 9.284441 9.866424 10.262787 11.269189 11.617413 12.072839 2.594224 4.389036 4.786163 4.128552 3.131371 6.262931 5.246351 4.682037 5.476137 7.092303 3.110136 2.557383 7.486582 8.978071 8.265507 7.787846 1.786654 0.000000 8.077945 14.195027 6.416981 3.553903 4.745123 4.183003 6.081640 5.659407 7.884732 2.198464 8.432354 8.824043 1.105406 9.950687 10.707516 10.776239 12.115525 12.173453 12.786291 3.797232 4.869284 4.904893 4.326931 3.901327 6.909339 6.298730 5.881304 6.279018 8.139766 2.539424 2.495187 8.150542 9.846043 8.879133 8.717266 1.781726 1.786259 0.000000 1.014335 7.312494 1.929349 4.151666 3.537872 3.436872 2.974801 2.839511 2.296376 5.208494 1.937205 3.059055 6.312475 3.230285 4.451539 3.693797 5.681600 5.102132 5.943661 4.894100 4.512877 3.135474 3.026661 4.369080 3.078016 3.929661 3.816986 2.853110 3.292019 4.910397 5.838973 2.454366 3.796410 2.771613 3.827142 6.107328 6.829231 7.149386 0.000000 4.144805 4.642579 4.520563 7.181535 6.996599 6.146374 5.738049 4.689014 3.244250 8.606491 2.752503 3.941664 9.251876 2.182684 1.097467 3.435962 2.168166 3.919301 3.431701 7.289596 7.876994 7.213293 6.355920 6.516901 5.967508 5.837582 4.757327 4.065391 2.766718 8.726498 9.320216 2.596390 3.459549 4.664598 4.674111 8.832012 9.341826 10.303523 4.670734 0.000000 2.376244 4.586294 4.597148 7.320268 6.486531 6.594921 5.524404 5.637641 3.756295 8.434570 2.740366 3.594776 9.562685 2.160504 3.419570 1.093600 3.917361 2.181955 3.437879 7.934165 7.278487 6.086911 6.218482 7.433941 5.138334 6.269225 6.364433 5.340068 4.556579 8.100167 8.979019 3.610586 3.434179 3.103969 4.657528 9.318816 10.041645 10.397938 3.252710 4.329286 0.000000 5.881667 2.745635 6.751067 9.568364 9.206187 8.589743 7.849458 7.132432 5.322199 11.003125 4.725147 5.461081 11.720981 3.454828 2.181772 3.922334 1.098275 3.450607 2.187787 9.683125 10.018529 9.352523 8.723264 9.002526 7.841608 7.941125 7.195773 6.530523 4.971904 11.071941 11.668236 4.822473 4.574178 6.029683 6.182682 11.310925 11.818312 12.764914 6.619151 2.495629 5.015507 0.000000 4.829192 2.598468 6.836569 9.710983 8.861257 8.953099 7.729429 7.824147 5.679124 10.907897 4.744939 5.242618 12.007393 3.457796 3.916005 2.189153 3.436604 1.094226 2.165751 10.215680 9.591571 8.549389 8.659449 9.724176 7.263152 8.298438 8.381103 7.424934 6.179748 10.622948 11.436420 5.463206 4.575585 4.947938 6.197354 11.733835 12.419008 12.881029 5.738252 5.013151 2.540556 4.343267 0.000000 7.028562 0.989257 8.387495 11.333924 10.751648 10.424890 9.394023 9.023776 6.943183 12.726381 6.214871 6.709676 13.593505 4.715798 3.939355 4.422845 2.538895 3.245437 1.987355 11.559957 11.512765 10.746051 10.411602 10.962230 9.153747 9.608971 9.224146 8.466722 6.855871 12.674405 13.335273 6.551231 5.715959 6.987300 7.474392 13.220736 13.783777 14.596867 7.895690 4.655987 5.387510 2.381571 3.569521 0.000000 1.3056642 0.1276300 0.1257977 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11561 LenP2D= 36729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.94D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 227 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.346779556209 -828.466656235845 -0.119876679636 -828.744932216371 -0.278275980526 -828.752521437819 -0.007589221448 -828.762848603798 -0.010327165979 -828.763584911908 -0.000736308110 -828.763619563008 -0.000034651100 -828.763624856492 -0.000005293484 -828.763663915540 -0.000039059049 -828.763666788337 -0.000002872797 -828.763665518294 0.000001270043 -828.763667355667 -0.000001837373 -828.763667384191 -0.000000028525 -828.763667384607 -0.000000000416 -828.763667384653 -0.000000000046 -828.763667384696 -0.000000000043 -828.763667385 16 8.250751750770e+02 -4.840525102450e+03 1.731516350514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 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. -1.00468834e+00 -8.29677036e-01 3.78216657e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001377572 0.021312444 -0.009604500 0.026596234 -0.003761434 0.005001634 -0.006306038 0.001009788 0.014021213 -0.001755212 0.000574992 -0.006454523 0.002082096 0.003000497 0.000265131 -0.000185346 -0.002641598 0.004784277 0.004066914 -0.005611747 -0.009188896 0.003725001 -0.005107750 -0.010064315 0.002013507 -0.015290977 -0.009352958 -0.001000683 0.004187287 -0.000996528 0.003908356 -0.006484502 0.000338658 0.004136908 0.005464125 0.003048131 -0.004911415 -0.003440708 -0.000489749 -0.006868573 0.000025576 -0.005496392 -0.004176547 -0.004632244 -0.000026829 -0.005867290 0.009967691 0.000671558 -0.001444380 0.001585870 0.000146632 0.000326097 -0.001302529 0.000093599 0.000122915 0.004036267 0.000799060 0.000529919 -0.001195992 -0.002335563 -0.001862949 0.002418789 0.001075685 0.000948908 -0.001346026 0.001078398 0.001160160 0.001971922 -0.001034006 -0.000035444 -0.000309865 0.002489761 -0.009725953 -0.002569017 0.005449415 -0.000547363 0.000990769 0.003133188 -0.001581540 0.003578256 0.003473687 -0.000456742 0.003267351 -0.000960231 -0.005492149 0.007537814 -0.006004659 0.002043606 -0.000950603 -0.000443024 -0.000199471 0.001485027 0.000415237 0.000170566 -0.004383215 0.009700507 0.003887143 -0.001373624 0.001899232 -0.001433251 0.002728532 -0.001903048 -0.005300009 -0.002034366 0.005719906 0.001855901 -0.005253733 0.002237037 -0.000648295 0.004977413 0.004627635 -0.005814921 -0.001929541 -0.002240790 0.004532611 0.000935405 -0.002403886 -0.003320963 -0.003005122 -0.001397009 -0.000089529 -0.001454661 -0.001127674 0.004398518 -0.008116273 0.000146250 0.003589754 0.002088464 0.000918070 0.000306521 -0.000948750 -0.000009317 0.026596234 0.005151661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.783668573965 -828.783701704964 -0.000033130998 -828.783700110102 0.000001594862 -828.783702253056 -0.000002142954 -828.783702268954 -0.000000015898 -828.783702281579 -0.000000012624 -828.783702281930 -0.000000000352 -828.783702281962 -0.000000000031 -828.783702281990 -0.000000000028 -828.783702282 9 8.244790104560e+02 -4.826223687643e+03 1.724637499307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786276 -18.729268 -14.003903 -9.960581 -9.941554 -9.934241 -9.923472 -9.922322 -9.904977 -9.903691 -9.901388 -9.900706 -9.894907 -9.893556 -9.893536 -9.892761 -9.892412 -9.883570 -9.882321 -0.962786 -0.909403 -0.843795 -0.769966 -0.741864 -0.701742 -0.685825 -0.676131 -0.671263 -0.654648 -0.607585 -0.588632 -0.563004 -0.553742 -0.546574 -0.523607 -0.505004 -0.493349 -0.484829 -0.448011 -0.434178 -0.425078 -0.422843 -0.406093 -0.403500 -0.395448 -0.391700 -0.388640 -0.376051 -0.369109 -0.366955 -0.360825 -0.350746 -0.345161 -0.341701 -0.332444 -0.323746 -0.320208 -0.315656 -0.308787 -0.306507 -0.303525 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0.762717 0.791872 0.814110 0.828305 0.845407 0.856347 0.877850 0.899710 0.908192 0.916924 0.935656 0.940662 0.955536 0.963239 0.971494 0.984015 0.996349 1.003720 1.038319 1.039116 1.048840 1.057301 1.061042 1.067674 1.079914 1.081453 1.092798 1.115655 1.120287 1.134043 1.143551 1.168301 1.171394 1.181421 1.185211 1.201072 1.211715 1.215149 1.234310 1.245961 1.276768 1.319813 1.349399 1.398800 1.407025 1.468774 1.481068 1.522880 1.614199 1.725732 1.793287 22.320391 22.468317 22.522016 22.562633 22.583593 22.587913 22.594196 22.624989 22.644144 22.653544 22.668733 22.686919 22.689710 22.701968 22.715637 22.789625 31.546014 41.525181 41.576406 29.117040 29.117729 22.049438 15.957498 15.958633 15.959467 15.957649 15.958024 15.954901 15.954885 15.959074 15.954162 15.954599 15.956557 15.957043 15.954697 15.958308 15.957545 15.955734 2.581793 2.378007 1.782481 1.552628 1.380165 1.543243 1.420612 1.564144 1.609000 1.533375 1.501958 1.546172 1.451196 1.510890 1.505082 1.501288 1.379405 1.194630 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1.893870 2.214611 2.115349 2.114570 2.183928 2.093480 1.897135 2.028529 2.070371 1.969672 2.030998 2.177242 2.354205 2.786036 2.280136 2.541157 2.019904 2.242638 2.404981 2.592837 2.104561 2.213592 2.277570 2.364567 2.340605 2.723238 2.832970 2.838408 2.960683 2.996417 2.875417 2.774896 2.735653 2.998390 2.854247 2.968752 2.899409 3.030382 2.813542 3.048348 2.884008 2.840857 3.007691 2.576637 2.886579 2.980090 2.768545 2.614360 2.768181 2.751812 2.737208 2.709572 2.734108 2.664316 2.672057 2.732657 2.711717 2.670705 2.779231 2.777502 2.775635 2.700227 2.796899 2.746539 2.779208 2.938289 3.096163 2.904646 2.929934 3.058373 3.869973 5.070811 4.987428 57.407714 57.413204 57.415706 57.405885 57.408502 57.410770 57.411556 57.397350 57.401842 57.384408 57.383946 57.377898 57.382539 57.390238 57.396649 57.382770 80.071431 105.845558 105.846253 8.244790104560D+02 PT9590.400S 2017-11-19T17:03:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.458431 -0.430274 -0.086612 0.032825 -0.465047 -0.449215 -0.348733 -0.399281 -0.072405 -0.398955 -0.237846 -0.752103 -0.725962 0.429244 -0.416635 -0.330264 -0.423851 -0.376138 0.299200 0.186793 0.194642 0.208455 0.203913 0.199358 0.151675 0.203609 0.178020 0.209647 0.222327 0.201395 0.198878 0.226495 0.248495 0.234302 0.221457 0.220975 0.214179 0.220309 0.323335 0.237589 0.275920 0.224412 0.253867 0.350438 0.00000 -9.93424 -9.92347 -9.92232 -9.90498 -9.90369 -9.90139 -9.90071 -9.89491 -9.89356 -9.89354 -9.89276 -9.89241 -9.88357 -9.88232 -0.96279 -0.90940 -0.84380 -0.76997 -0.74186 -0.70174 -0.68583 -0.67613 -0.67126 -0.65465 -0.60758 -0.58863 -0.56300 -0.55374 -0.54657 -0.52361 -0.50500 -0.49335 -0.48483 -0.44801 -0.43418 -0.42508 -0.42284 -0.40609 -0.40350 -0.39545 -0.39170 -0.38864 -0.37605 -0.36911 -0.36696 -0.36082 -0.35075 -0.34516 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78628 -18.72927 -14.00390 -9.96058 -9.94155 -9.93424 -9.92347 -9.92232 -9.90498 -9.90369 -9.90139 -9.90071 -9.89491 -9.89356 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0.51119 0.28835 0.51125 0.28374 0.51440 0.27963 0.51901 0.24269 0.51210 0.30597 0.51132 0.30082 0.51893 0.26266 0.51661 0.28265 0.51325 0.28843 0.51431 0.28925 0.51815 0.28847 0.50883 0.23923 0.50805 0.26198 0.51337 0.25974 0.51268 0.26617 0.51067 0.28003 0.51092 0.27137 0.46107 0.18506 0.51643 0.25691 0.51039 0.20459 0.51382 0.27174 0.51158 0.24165 0.48594 0.16425 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.466736 -0.437178 -0.179939 0.027635 -0.445854 -0.466106 -0.388052 -0.362617 -0.030207 -0.387272 -0.215155 -0.777664 -0.716278 0.433455 -0.397812 -0.368209 -0.392178 -0.349619 0.278506 0.185571 0.195362 0.200466 0.205010 0.205966 0.238305 0.181936 0.187867 0.218405 0.200744 0.198318 0.196440 0.193382 0.251943 0.229974 0.226881 0.221143 0.209294 0.217709 0.353872 0.226654 0.285014 0.214447 0.246772 0.349809 0.00000 -1.02603146e+00 -4.78085535e-01 1.51860112e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6079 -1.2152 3.8599 4.8142 -109.9684 -113.0101 -119.3244 -8.5283 9.6470 -3.7387 4.1326 1.0908 -5.2235 -8.5283 9.6470 -3.7387 61.3175 -2.4672 17.9417 21.1723 -52.8439 64.6544 20.3131 1.4111 4.1476 -20.6710 -9881.6351 -787.6809 -613.1450 -554.1823 506.1773 -122.5491 -21.0009 69.5391 -25.9095 -1816.1617 -1745.7751 -219.7244 -96.0629 20.3749 -33.5516 0 -828.7837023 4.54E-9 2.655E-5 3.0725046,0.8110178,-3.8835224,-6.3406152,7.1723432,-2.7796539 C01 [X(C16H25N1O2)] -1.0260315 -0.4780855 1.5186011 @ 0.000024866 0.000042006 0.000056115 -0.000008942 -0.000007664 -0.000002332 -0.000066783 0.000038689 0.000015229 0.000023631 -0.000008477 0.000005524 -0.000016915 0.000005081 0.000042875 0.000011194 -0.000013313 -0.000030166 0.000007665 -0.000013884 0.000016103 0.000056794 0.000054180 -0.000074383 0.000034522 -0.000032677 -0.000047578 0.000000853 0.000011021 0.000003481 -0.000116057 -0.000004750 0.000111904 0.000064283 -0.000018175 0.000020775 -0.000003948 -0.000013108 -0.000016517 0.000052877 0.000006421 -0.000020852 -0.000020260 -0.000003889 0.000019680 0.000006152 0.000009760 -0.000010228 -0.000011906 -0.000009372 -0.000003666 0.000003605 -0.000006451 0.000013847 0.000030312 0.000035942 -0.000012575 -0.000005323 0.000002281 -0.000001292 -0.000007244 -0.000012418 -0.000005388 0.000009224 0.000010647 -0.000018224 -0.000001961 0.000004479 0.000009496 -0.000003065 0.000006704 0.000001863 -0.000040143 -0.000023493 -0.000035148 -0.000006157 0.000021619 -0.000002552 -0.000013197 -0.000008423 0.000005882 0.000008740 0.000010217 -0.000002889 0.000016010 -0.000026141 0.000031865 0.000000388 -0.000006379 0.000001714 -0.000003294 0.000004599 -0.000007863 -0.000003792 0.000034525 -0.000059490 -0.000021958 0.000006292 0.000000516 -0.000012071 -0.000024137 0.000013315 0.000029845 -0.000002653 -0.000021046 -0.000004423 0.000003457 -0.000005912 0.000004433 0.000001236 -0.000009646 0.000004595 0.000002101 -0.000002266 -0.000026210 -0.000074428 -0.000001885 0.000007606 -0.000003374 0.000000108 -0.000001858 -0.000000536 0.000000464 -0.000004359 -0.000003522 0.000002341 0.000003972 0.000006034 0.000007260 -0.000001701 -0.000000030 0.000011540 238.17669999999987 AuxInfo=1/0/N:13,12,10,15,16,17,18,5,6,7,8,9,4,14,19,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s1s9;s9;s10;s11;s14;s14;s15;s16;s2s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000211491 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:13,12,10,15,16,17,18,5,6,7,8,9,4,14,19,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s1s9;s9;s10;s11;s14;s14;s15;s16;s2s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8238.inp" -scrdir="/scratch/" chk=000211491-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211491 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000331 0.000087 0.075477 0.026071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.619369e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.3234793392 240 556 240 72 72 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:13,12,10,15,16,17,18,5,6,7,8,9,4,14,19,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s1s9;s9;s10;s11;s14;s14;s15;s16;s2s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418618 0.000000 2.654036 7.965707 0.000000 5.115706 10.931820 2.982398 0.000000 4.528448 10.267460 2.491312 1.548567 0.000000 4.270695 10.057571 2.510281 1.548578 2.516294 0.000000 3.811423 8.950560 1.488401 2.569460 1.542029 2.934348 0.000000 3.495143 8.710072 1.492374 2.554926 2.907554 1.541054 2.446375 0.000000 2.451082 6.562156 1.508688 4.446206 3.888690 3.849453 2.560057 2.486040 0.000000 6.189776 12.283434 4.398649 1.548783 2.553467 2.582962 3.936600 3.945089 5.897737 0.000000 1.458397 5.764499 2.456696 5.269268 4.840930 4.320992 3.795998 3.112261 1.587028 6.564556 0.000000 3.120183 6.252901 2.546612 5.295622 4.345450 5.050506 2.885877 3.832854 1.538459 6.708235 2.581563 0.000000 7.233424 13.221453 5.438149 2.601882 3.954706 3.173815 5.168661 4.607492 6.877880 1.544676 7.472631 7.864958 0.000000 2.447519 4.245748 3.841268 6.747576 6.219054 5.826428 5.035961 4.546294 2.605659 8.067683 1.518917 2.975146 8.985376 0.000000 3.759028 3.753219 4.660602 7.508486 7.131048 6.525115 5.852722 5.111342 3.293495 8.906238 2.544249 3.698996 9.687790 1.415882 0.000000 2.786380 3.703315 4.720129 7.600673 6.870890 6.785024 5.751562 5.642173 3.603058 8.830621 2.557694 3.506887 9.873591 1.416955 2.436821 0.000000 4.898730 2.480338 5.996578 8.888910 8.434553 7.933957 7.107387 6.516396 4.574598 10.292349 3.849645 4.668193 11.097590 2.461986 1.412575 2.824094 0.000000 4.189774 2.406395 6.041278 8.965072 8.212581 8.147303 7.022757 6.940666 4.802475 10.223777 3.855294 4.517102 11.258122 2.459459 2.822010 1.409162 2.453646 0.000000 5.064890 1.409573 6.579998 9.536776 8.908687 8.648839 7.614713 7.311015 5.195598 10.884079 4.356217 5.009963 11.812865 2.837434 2.442096 2.439964 1.415837 1.413467 0.000000 5.809407 11.233559 3.380892 1.113674 2.169064 2.167458 2.824465 2.812304 4.687950 2.169599 5.717990 5.499893 2.796039 7.136197 7.732153 8.097549 9.098447 9.411160 9.855055 0.000000 5.484720 11.022160 3.441173 2.192739 1.108121 3.487169 2.171544 3.907553 4.712807 2.804032 5.796731 4.909808 4.214388 7.101741 7.998655 7.688406 9.257818 8.988182 9.696798 2.492333 0.000000 4.135591 10.182248 2.757731 2.179826 1.108984 2.805853 2.168863 3.327147 4.126273 2.764362 4.774793 4.549930 4.248485 6.144050 7.216559 6.623880 8.495229 7.992210 8.830820 3.085704 1.785974 0.000000 3.847535 9.969344 2.786404 2.181215 2.813290 1.108802 3.362973 2.172048 4.097787 2.789670 4.228683 5.269882 3.486411 5.735470 6.595939 6.540523 7.981651 7.931793 8.564818 3.085068 3.835000 2.648379 0.000000 5.106162 10.664790 3.452771 2.199659 3.489827 1.106734 3.926951 2.167074 4.640375 2.868769 5.022234 5.947521 2.875980 6.484892 7.029442 7.541669 8.439416 8.869982 9.263956 2.490940 4.349013 3.834855 1.785727 0.000000 3.807718 8.640638 2.120970 3.513248 2.171544 3.928582 1.101462 3.399181 2.753823 4.720380 3.941688 2.492590 6.072263 4.978762 5.899640 5.457233 7.034929 6.665396 7.363894 3.823984 2.496778 2.468485 4.174920 4.967791 0.000000 4.678906 9.258992 2.158925 2.856831 2.184160 3.354438 1.119465 2.737328 2.910150 4.281371 4.367475 3.162909 5.340823 5.502801 6.093957 6.344764 7.318437 7.529595 7.955110 2.655372 2.485327 3.093063 4.053826 4.157457 1.792034 0.000000 4.407503 9.008533 2.149832 2.842566 3.323838 2.185549 2.722489 1.119402 2.829550 4.291756 3.754806 4.062972 4.782840 5.031168 5.347406 6.232798 6.713793 7.440941 7.644276 2.641161 4.135184 4.018175 3.096777 2.483142 3.724870 2.534098 0.000000 3.241262 8.187660 2.122771 3.508533 3.909694 2.177506 3.398491 1.104332 2.618598 4.750823 2.704285 4.134024 5.252788 4.069402 4.536569 5.245079 5.944954 6.501931 6.794360 3.816697 4.954284 4.147196 2.481499 2.498198 4.224984 3.735295 1.789641 0.000000 3.391533 6.630253 2.164436 4.756419 4.449812 4.102745 3.102855 2.583493 1.115672 6.274071 2.208173 2.167092 7.077252 2.956989 3.149482 4.172415 4.423890 5.205959 5.304318 4.767139 5.229148 4.887812 4.566661 4.693401 3.477990 3.073828 2.511794 2.622081 0.000000 5.868873 12.168674 4.526989 2.177119 2.812905 2.809426 4.226444 4.213163 6.024741 1.110013 6.469068 6.829119 2.182915 7.964173 8.922882 8.601971 10.291569 10.009497 10.776019 3.085312 3.194364 2.565705 2.558456 3.209579 4.881211 4.814381 4.804399 4.882499 6.553409 0.000000 6.847706 12.871536 4.955692 2.172495 2.708851 3.521576 4.174886 4.719677 6.433822 1.109573 7.250235 7.037819 2.175047 8.717816 9.583766 9.415465 10.943738 10.793404 11.489447 2.528534 2.498123 2.986805 3.771338 3.887208 4.811885 4.426024 4.963464 5.630826 6.834091 1.774936 0.000000 2.111819 6.212605 2.760069 5.218213 5.120243 4.021156 4.232812 2.838797 2.195562 6.472032 1.114623 3.505498 7.173893 2.143908 2.730483 3.334846 4.097002 4.520981 4.821922 5.630872 6.151368 5.110970 3.954516 4.509720 4.625730 4.720036 3.462507 2.076967 2.419214 6.403890 7.281078 0.000000 3.585003 5.300673 3.482823 6.320057 5.436624 5.956367 3.960084 4.621951 2.166644 7.759451 2.814408 1.102518 8.863349 2.621568 3.081006 3.073577 3.818483 3.814209 4.130763 6.475495 5.999543 5.633085 6.170925 6.782048 3.576994 4.123428 4.773048 4.737519 2.471788 7.879463 8.119283 3.728108 0.000000 2.825942 6.392735 2.834387 5.444767 4.300770 5.277485 3.048807 4.278027 2.196835 6.717582 2.819559 1.105217 7.997622 3.206753 4.227528 3.337301 5.115668 4.403798 5.182981 5.827353 4.829396 4.258724 5.298999 6.272039 2.372995 3.612940 4.722153 4.594544 3.100696 6.685484 6.998330 3.870479 1.780246 0.000000 4.081540 7.078612 2.850175 5.174154 4.165824 5.208544 2.665824 4.067100 2.203492 6.596986 3.557445 1.103520 7.762594 4.023702 4.578205 4.579036 5.500752 5.502811 5.904535 5.205350 4.519709 4.574650 5.595073 6.093800 2.212870 2.622922 4.070765 4.590107 2.535413 6.860354 6.785962 4.363697 1.780614 1.799201 0.000000 6.948273 12.874456 5.374238 2.912240 4.358479 2.903193 5.410070 4.349351 6.745528 2.207201 7.149867 7.893712 1.105120 8.650781 9.303303 9.584471 10.714203 10.957249 11.467374 3.204220 4.851740 4.564407 3.111678 2.323393 6.369781 5.645321 4.601605 4.783793 6.904535 2.541013 3.107730 6.709254 8.833699 8.061807 7.921574 0.000000 7.743898 13.472787 5.675521 2.854309 4.248533 3.537849 5.309125 4.769216 7.043117 2.199461 7.800984 8.007928 1.106791 9.284442 9.866425 10.262788 11.269190 11.617413 12.072840 2.594224 4.389036 4.786163 4.128552 3.131371 6.262932 5.246351 4.682037 5.476138 7.092303 3.110136 2.557382 7.486583 8.978071 8.265507 7.787847 1.786655 0.000000 8.077944 14.195027 6.416981 3.553904 4.745123 4.183004 6.081640 5.659408 7.884731 2.198464 8.432355 8.824043 1.105405 9.950688 10.707516 10.776239 12.115525 12.173453 12.786291 3.797231 4.869283 4.904893 4.326930 3.901327 6.909339 6.298730 5.881305 6.279018 8.139766 2.539424 2.495187 8.150543 9.846042 8.879133 8.717266 1.781726 1.786259 0.000000 1.014334 7.312494 1.929350 4.151666 3.537873 3.436872 2.974802 2.839512 2.296377 5.208494 1.937205 3.059056 6.312476 3.230286 4.451539 3.693797 5.681600 5.102132 5.943661 4.894101 4.512876 3.135475 3.026661 4.369081 3.078016 3.929661 3.816987 2.853111 3.292020 4.910397 5.838974 2.454366 3.796410 2.771612 3.827143 6.107329 6.829232 7.149386 0.000000 4.144805 4.642579 4.520562 7.181534 6.996599 6.146374 5.738050 4.689014 3.244251 8.606491 2.752503 3.941664 9.251876 2.182684 1.097468 3.435963 2.168167 3.919302 3.431701 7.289596 7.876993 7.213293 6.355920 6.516901 5.967508 5.837582 4.757326 4.065391 2.766718 8.726498 9.320216 2.596390 3.459548 4.664598 4.674111 8.832012 9.341826 10.303523 4.670734 0.000000 2.376244 4.586294 4.597148 7.320267 6.486530 6.594920 5.524404 5.637641 3.756294 8.434570 2.740365 3.594775 9.562685 2.160505 3.419570 1.093599 3.917361 2.181955 3.437879 7.934165 7.278486 6.086911 6.218482 7.433941 5.138333 6.269224 6.364432 5.340068 4.556579 8.100167 8.979018 3.610585 3.434178 3.103968 4.657527 9.318817 10.041645 10.397938 3.252709 4.329286 0.000000 5.881667 2.745635 6.751066 9.568363 9.206186 8.589742 7.849458 7.132431 5.322200 11.003124 4.725147 5.461081 11.720981 3.454827 2.181771 3.922333 1.098275 3.450607 2.187786 9.683125 10.018528 9.352523 8.723264 9.002526 7.841608 7.941125 7.195773 6.530522 4.971904 11.071941 11.668235 4.822472 4.574178 6.029683 6.182681 11.310925 11.818312 12.764914 6.619151 2.495628 5.015507 0.000000 4.829192 2.598468 6.836568 9.710983 8.861257 8.953099 7.729429 7.824147 5.679125 10.907896 4.744939 5.242617 12.007393 3.457796 3.916005 2.189152 3.436603 1.094226 2.165751 10.215680 9.591571 8.549389 8.659449 9.724177 7.263151 8.298437 8.381102 7.424934 6.179748 10.622948 11.436420 5.463205 4.575585 4.947937 6.197353 11.733835 12.419008 12.881029 5.738251 5.013151 2.540556 4.343266 0.000000 7.028562 0.989257 8.387494 11.333924 10.751648 10.424889 9.394023 9.023776 6.943183 12.726381 6.214871 6.709676 13.593505 4.715798 3.939354 4.422845 2.538895 3.245436 1.987355 11.559957 11.512765 10.746051 10.411602 10.962231 9.153747 9.608970 9.224146 8.466722 6.855871 12.674405 13.335273 6.551230 5.715959 6.987300 7.474392 13.220736 13.783777 14.596867 7.895690 4.655987 5.387511 2.381571 3.569521 0.000000 C16H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:13,12,10,15,16,17,18,5,6,7,8,9,4,14,19,11,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,14.3,15.3/rA:44OONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s4;s1s9;s9;s10;s11;s14;s14;s15;s16;s2s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3056641 0.1276300 0.1257977 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= 13530 NPrTT= 67635 LenC2= 11561 LenP2D= 36729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.94D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 227 227 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -828.388194834797 -828.494397569381 -0.106202734584 -828.759382381494 -0.264984812113 -828.773429443070 -0.014047061576 -828.782955754251 -0.009526311181 -828.783782391495 -0.000826637243 -828.783829070504 -0.000046679009 -828.783835036073 -0.000005965569 -828.783652356188 0.000182679884 -828.783655593996 -0.000003237808 -828.783654241547 0.000001352449 -828.783656111025 -0.000001869478 -828.783656146637 -0.000000035612 -828.783656147042 -0.000000000406 -828.783656147131 -0.000000000089 -828.783656147137 -0.000000000006 -828.783656147 16 8.244793567451e+02 -4.826224340238e+03 1.724637848006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194722 IEndB= 194722 NGot= 402653184 MDV= 402532943 LenX= 402532943 LenY= 402474902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.29D+02 9.05D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.06D+02 2.60D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.94D-01 4.35D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 9.45D-05 9.39D-04. 63 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.59D-09 9.26D-06. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 7.12D-13 1.49D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 8.40D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 597 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.388 -2.853 148.538 5.231 16.411 148.978 383.566 -8.198 259.124 6.982 55.173 290.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4987.200S 2017-11-19T17:24:20.000+01:00 -18.78627 -18.72926 -14.00391 -9.96057 -9.94154 -9.93424 -9.92348 -9.92232 -9.90496 -9.90368 -9.90138 -9.90070 -9.89489 -9.89355 -9.89354 -9.89275 -9.89241 -9.88356 -9.88232 -0.96278 -0.90940 -0.84380 -0.76996 -0.74186 -0.70174 -0.68583 -0.67613 -0.67126 -0.65465 -0.60758 -0.58863 -0.56301 -0.55374 -0.54657 -0.52360 -0.50500 -0.49335 -0.48482 -0.44801 -0.43418 -0.42507 -0.42284 -0.40609 -0.40350 -0.39545 -0.39169 -0.38864 -0.37605 -0.36911 -0.36695 -0.36082 -0.35074 -0.34516 -0.34170 -0.33244 -0.32375 -0.32021 -0.31566 -0.30879 -0.30651 -0.30352 -0.29678 -0.28956 -0.27840 -0.27749 -0.26788 -0.26462 -0.25656 -0.22126 -0.20107 -0.19012 -0.17736 -0.03328 -0.01896 0.03680 0.06741 0.07720 0.08394 0.08668 0.09216 0.09472 0.09762 0.10535 0.10812 0.11262 0.12144 0.12650 0.13299 0.13676 0.14264 0.14691 0.14879 0.15384 0.15812 0.16113 0.16307 0.16608 0.16821 0.17275 0.17865 0.18460 0.19132 0.19428 0.19858 0.20411 0.20885 0.21122 0.21649 0.21997 0.22404 0.22651 0.23490 0.23632 0.25072 0.25838 0.26880 0.27624 0.28643 0.28906 0.29439 0.30463 0.30960 0.31662 0.31997 0.32341 0.32825 0.33844 0.34634 0.34840 0.35276 0.35614 0.36212 0.36424 0.37448 0.37911 0.38335 0.38851 0.39080 0.40419 0.41448 0.42240 0.42774 0.43398 0.44448 0.45271 0.46028 0.46306 0.47014 0.48418 0.48751 0.49362 0.50818 0.51614 0.51991 0.52598 0.54475 0.54872 0.57462 0.57808 0.58754 0.62634 0.63220 0.64292 0.65169 0.66536 0.70024 0.70992 0.71462 0.72381 0.73730 0.76268 0.79187 0.81410 0.82831 0.84541 0.85635 0.87786 0.89971 0.90820 0.91694 0.93567 0.94068 0.95554 0.96325 0.97150 0.98402 0.99636 1.00372 1.03832 1.03913 1.04884 1.05730 1.06104 1.06767 1.07991 1.08145 1.09281 1.11566 1.12029 1.13405 1.14356 1.16831 1.17140 1.18142 1.18522 1.20108 1.21173 1.21515 1.23431 1.24595 1.27677 1.31981 1.34940 1.39882 1.40703 1.46877 1.48106 1.52287 1.61419 1.72573 1.79329 22.32040 22.46832 22.52202 22.56264 22.58360 22.58791 22.59420 22.62499 22.64415 22.65354 22.66874 22.68693 22.68972 22.70197 22.71565 22.78963 31.54601 41.52518 41.57641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.466767 -0.437178 -0.180039 0.027761 -0.445660 -0.466380 -0.388395 -0.362350 -0.029993 -0.387363 -0.215041 -0.777711 -0.716241 0.433475 -0.397910 -0.368093 -0.392162 -0.349587 0.278478 0.185555 0.195369 0.200445 0.205059 0.206004 0.238355 0.182005 0.187839 0.218378 0.200688 0.198330 0.196467 0.193316 0.251901 0.229949 0.226883 0.221137 0.209274 0.217705 0.353862 0.226673 0.284949 0.214436 0.246768 0.349807 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 O O N C C C C C C C C C C C C C C C C -0.112904 -0.087371 -0.180039 0.213316 -0.049845 -0.055316 0.031965 0.043868 0.170694 0.007434 -0.021726 -0.068980 -0.068124 0.433475 -0.171236 -0.083145 -0.177725 -0.102819 0.278478 0.00000 1.05620499e+00 -2.70855431e-01 -1.54883523e+00 2.65388089e+02 -2.85281400e+00 1.48537694e+02 5.23127603e+00 1.64107681e+01 1.48977859e+02 -28.0912 -9.9249 -5.0761 -0.0006 -0.0002 0.0004 22.6699 31.8176 33.6892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7849 31.5948 32.8689 55.6083 67.2836 91.8441 117.2606 161.1097 175.5364 198.3601 207.2920 226.9784 238.4332 255.8590 273.1489 306.3259 339.9967 347.0908 358.9666 369.1325 379.3860 405.1712 410.7278 436.4846 441.9742 454.1493 479.5046 517.6342 541.8360 593.2962 631.6863 653.1919 714.9040 732.8251 745.1161 754.8826 778.6480 797.8730 804.6712 813.6957 825.6062 852.1533 860.0604 916.5165 922.7605 925.2903 939.3621 973.3073 973.8121 982.2764 1002.9073 1005.4029 1013.9226 1047.8043 1056.6511 1074.0509 1093.1796 1100.7951 1104.6866 1112.2578 1132.6522 1143.3362 1144.1419 1160.8425 1171.7826 1192.7201 1202.9567 1232.3037 1238.9468 1242.5279 1248.3466 1268.5598 1276.3695 1280.0881 1287.5727 1300.2705 1315.3965 1318.6715 1333.8031 1337.2457 1343.0443 1352.4347 1357.8449 1377.6684 1388.3590 1390.0323 1396.2444 1401.7599 1424.0105 1448.1031 1457.9393 1465.8836 1468.1766 1475.0644 1478.6747 1478.8815 1487.4945 1488.6422 1503.5044 1599.2991 1626.5513 2860.5782 2867.1610 2895.5602 2914.3257 2932.8235 2959.8696 2971.9735 2974.9393 2978.1275 2993.3083 3010.5260 3033.3625 3041.2482 3043.3577 3068.5246 3071.3108 3074.5319 3089.0273 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