Gaussian 09 GINC-KIMIK2080 CBGUSER 000273200 EM64L-G09RevD.01 13-Mar-2018 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 351.24500319999976 0 1 AuxInfo=1/0/N:10,25,11,23,24,12,15,16,18,19,20,13,17,21,22,14,2,8,9,3,6,7,4,5,1/E:(7,8)(9,10)(21,22)(23,24)/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s10;s11;s3s8s12;s13;s13;s8;s15;s16;s17;s9s18s19;s1s20;s17;s22;s23s24;s10;s10;s11;s11;s12;s12;s15;s16;s8;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27752.inp" -scrdir="/scratch/" chk=000273200.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 000273200 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 32 19 16 16 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 3 6 7 8 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 24 25 2 4 5 22 14 9 9 14 17 34 21 11 12 26 27 13 28 29 14 30 31 15 16 18 32 19 33 20 23 21 35 21 36 22 37 24 25 38 25 39 40 1.5818 1.4321 1.4297 1.7268 1.2137 1.2204 1.2208 1.4168 1.4301 1.0227 1.4763 1.5339 1.5344 1.1106 1.1109 1.503 1.1099 1.1131 1.5159 1.1099 1.1116 1.4067 1.4059 1.3923 1.0907 1.3933 1.0896 1.4094 1.4112 1.4049 1.0962 1.4039 1.096 1.396 1.0952 1.3949 1.3929 1.0992 1.4013 1.0949 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 14 14 17 6 6 7 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 11 11 15 3 3 8 13 13 18 13 13 19 8 8 20 15 15 21 16 16 21 17 17 22 9 9 18 1 1 20 17 17 25 22 22 25 23 23 24 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 22 5 22 22 17 34 34 7 21 21 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 16 16 8 12 12 18 32 32 19 33 33 20 23 23 21 35 35 21 36 36 22 37 37 18 19 19 20 24 24 25 38 38 25 39 39 24 40 40 103.3782 103.5549 101.6629 123.1228 110.777 111.3907 125.7771 118.8457 115.3769 124.7771 117.645 117.5779 112.2154 110.5111 109.6645 109.5936 109.5901 105.0155 112.2289 110.0058 109.0654 111.0578 109.5618 104.6286 110.2034 110.0212 109.6564 110.3568 110.6058 105.9133 120.0252 120.2676 119.7072 121.9314 124.6528 113.4154 120.413 119.927 119.6599 120.3846 120.1102 119.5032 117.508 122.6592 119.8327 119.2445 121.0671 119.6884 119.2688 121.0417 119.6895 119.404 120.629 119.965 119.5194 119.4989 120.9815 118.9057 120.0798 121.014 119.6696 120.2149 120.1155 119.382 120.7496 119.8666 120.6963 119.5776 119.726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 17 17 34 34 14 14 34 34 6 6 7 7 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 28 28 29 29 10 10 30 30 31 31 11 11 16 16 11 11 15 15 13 13 32 32 13 13 33 33 8 8 23 23 8 8 20 20 15 15 35 35 16 16 36 36 17 17 37 37 1 1 20 20 17 17 38 38 22 22 39 39 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 22 22 14 14 14 14 17 17 17 17 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 20 24 20 24 20 24 3 12 3 12 20 23 20 23 18 19 18 19 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 16 15 16 15 16 3 8 3 8 3 8 18 32 18 32 19 33 19 33 21 35 21 35 21 36 21 36 22 37 22 37 25 38 25 38 9 19 9 19 9 18 9 18 1 24 1 24 25 39 25 39 24 40 24 40 23 40 23 40 -93.0455 87.2177 16.2841 -163.4527 157.2069 -22.5299 0.1495 -179.633 -179.639 0.5784 177.7975 -2.2752 -2.4075 177.5198 -0.4301 179.4298 179.4957 -0.6444 -66.7855 57.4002 171.6176 55.8669 -179.9473 -65.73 171.1719 -64.6423 49.575 -179.1399 -57.2285 58.8776 57.6902 179.6016 -64.2924 -57.055 64.8565 -179.0375 -71.9649 108.1008 164.4359 -15.4985 49.3476 -130.5867 1.5457 -178.6787 -120.1668 59.6088 122.9648 -57.2596 -179.9331 -0.0008 0.0016 179.9339 179.8351 0.3502 -0.0995 -179.5844 -0.0086 179.9356 -179.9411 0.0032 0.2014 -179.7514 179.6894 -0.2634 179.9224 0.4384 -0.0071 -179.4911 -179.6693 0.2704 0.2564 -179.804 179.9712 0.1135 0.0262 -179.8315 179.9324 -0.2098 -0.1141 179.7437 179.9521 -0.3136 -0.5604 179.1739 -179.8888 0.6122 0.38 -179.119 -0.1912 179.7416 179.8691 -0.1982 -0.1241 179.9432 179.3794 -0.5533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 12588 LenP2D= 38766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.89D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00107 0.00312 0.00342 0.00619 0.00679 0.00895 0.01385 0.01517 0.01620 0.01659 0.01852 0.01909 0.01979 0.02015 0.02056 0.02067 0.02073 0.02087 0.02101 0.02113 0.02118 0.02123 0.02129 0.02142 0.02167 0.02311 0.03653 0.03702 0.04165 0.04342 0.04858 0.05443 0.05480 0.08345 0.09212 0.09453 0.09800 0.10677 0.12219 0.12829 0.12915 0.13755 0.15262 0.15767 0.15931 0.15991 0.15999 0.16001 0.16013 0.16017 0.16027 0.16432 0.18279 0.21414 0.21988 0.22020 0.22196 0.22614 0.22703 0.23168 0.23268 0.23704 0.24338 0.24752 0.24918 0.24961 0.25017 0.25050 0.25143 0.26093 0.26426 0.27480 0.28633 0.29224 0.29849 0.31324 0.32266 0.32335 0.32462 0.32586 0.32632 0.32804 0.33519 0.33692 0.34120 0.34143 0.34229 0.34293 0.34584 0.34733 0.34813 0.35603 0.37233 0.41049 0.41440 0.41568 0.41891 0.42377 0.43925 0.44261 0.44941 0.45005 0.45576 0.45678 0.46161 0.47144 0.48373 0.54393 0.57727 0.82509 0.95150 0.97701 1.04596 RFO step: Lambda=-1.48431907D-08. 1 2 0.00056274 0.00000032 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.51025 3.03797 3.03357 3.53748 2.38944 2.44095 2.44096 2.65110 2.68100 1.93340 2.80294 2.93628 2.91973 2.09191 2.08739 2.87564 2.09137 2.09289 2.89658 2.09746 2.09223 2.68823 2.68387 2.65871 2.07146 2.66354 2.07118 2.68476 2.69215 2.67019 2.06594 2.66659 2.06591 2.64447 2.07178 2.65104 2.66551 2.06215 2.67162 2.06625 2.06818 1.84529 1.84771 1.70323 2.13985 1.92936 1.94055 2.24077 2.02215 2.02020 2.16514 2.05872 2.05932 1.97105 1.91743 1.91064 1.91006 1.89124 1.85996 1.98448 1.90418 1.88345 1.91701 1.90836 1.86217 1.94810 1.90198 1.93162 1.87316 1.94308 1.86247 2.09990 2.11557 2.06769 2.15067 2.13934 1.99298 2.11666 2.08489 2.08158 2.11687 2.08372 2.08255 2.04763 2.15161 2.08394 2.06959 2.12987 2.08371 2.06901 2.12951 2.08466 2.05436 2.12769 2.10109 2.07840 2.07823 2.12655 2.03834 2.06222 2.18258 2.09675 2.07410 2.11233 2.02554 2.12278 2.13482 2.12319 2.07928 2.08071 -1.60332 1.54824 0.31646 -2.81516 2.75425 -0.37738 0.03129 -3.08934 -3.12415 0.03840 3.11923 -0.02173 -0.00853 3.13370 0.00169 3.13855 -3.14127 -0.00441 -1.11087 1.03540 3.05229 1.02684 -3.11008 -1.09319 3.06360 -1.07332 0.94357 -2.99460 -0.92886 1.11404 1.14676 -3.07068 -1.02778 -0.87488 1.19086 -3.04942 -1.16577 1.96812 2.97820 -0.17110 0.94033 -2.20897 0.62289 -2.53951 -1.46000 1.66079 2.79101 -0.37139 3.13223 -0.02134 -0.00186 3.12776 -3.13240 0.01912 0.00162 -3.13004 -0.00103 3.13495 -3.13068 0.00530 0.00151 -3.13703 3.13318 -0.00537 3.13980 0.00883 -0.00240 -3.13337 -3.13660 -0.00045 0.00564 -3.14139 3.14105 0.00434 0.00492 -3.13180 -3.14129 -0.00457 -0.00266 3.13406 -3.13097 -0.00012 0.00017 3.13103 3.13017 -0.00147 -0.00056 -3.13219 -0.00649 3.13754 3.14067 0.00151 0.00386 -3.14017 3.13542 -0.00862 0.00000 0.00001 -0.00003 0.00005 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00016 -0.00002 -0.00006 -0.00010 -0.00004 0.00008 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00006 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00007 -0.00007 0.00002 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00007 -0.00001 0.00008 0.00001 -0.00002 0.00001 -0.00006 0.00008 -0.00002 0.00001 0.00001 -0.00002 -0.00153 -0.00142 -0.00140 -0.00128 -0.00150 -0.00139 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00022 0.00022 0.00028 0.00028 0.00020 0.00021 0.00022 0.00019 0.00020 0.00021 0.00015 0.00016 0.00017 0.00014 0.00019 0.00016 0.00017 0.00022 0.00019 0.00016 0.00021 0.00018 0.00020 0.00024 0.00019 0.00022 0.00015 0.00019 -0.00022 -0.00019 -0.00027 -0.00024 -0.00022 -0.00019 0.00005 0.00005 0.00002 0.00002 -0.00006 -0.00007 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00005 0.00002 0.00005 0.00000 -0.00003 -0.00003 -0.00006 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00012 -0.00001 0.00014 0.00002 -0.00006 -0.00011 0.00006 0.00002 0.00005 0.00000 0.00004 -0.00001 -0.00008 -0.00003 -0.00004 0.00002 3.51040 3.03793 3.03343 3.53785 2.38939 2.44090 2.44091 2.65115 2.68097 1.93340 2.80298 2.93631 2.91971 2.09190 2.08738 2.87562 2.09136 2.09289 2.89661 2.09746 2.09223 2.68824 2.68389 2.65872 2.07146 2.66353 2.07119 2.68477 2.69217 2.67018 2.06595 2.66660 2.06592 2.64446 2.07178 2.65101 2.66551 2.06214 2.67166 2.06624 2.06818 1.84544 1.84769 1.70317 2.13975 1.92932 1.94063 2.24078 2.02211 2.02022 2.16517 2.05869 2.05932 1.97108 1.91739 1.91062 1.91005 1.89127 1.85996 1.98451 1.90418 1.88339 1.91700 1.90836 1.86220 1.94811 1.90201 1.93163 1.87318 1.94304 1.86244 2.09993 2.11558 2.06765 2.15067 2.13941 1.99291 2.11667 2.08492 2.08153 2.11689 2.08371 2.08254 2.04764 2.15162 2.08393 2.06960 2.12984 2.08373 2.06902 2.12950 2.08465 2.05433 2.12773 2.10107 2.07840 2.07825 2.12652 2.03827 2.06221 2.18266 2.09676 2.07408 2.11233 2.02548 2.12286 2.13480 2.12320 2.07929 2.08069 -1.60485 1.54682 0.31507 -2.81645 2.75275 -0.37877 0.03134 -3.08933 -3.12413 0.03840 3.11921 -0.02172 -0.00853 3.13373 0.00192 3.13877 -3.14099 -0.00413 -1.11066 1.03561 3.05251 1.02703 -3.10988 -1.09298 3.06375 -1.07316 0.94374 -2.99446 -0.92868 1.11421 1.14693 -3.07047 -1.02758 -0.87472 1.19106 -3.04924 -1.16557 1.96835 2.97838 -0.17088 0.94048 -2.20878 0.62267 -2.53970 -1.46027 1.66055 2.79079 -0.37158 3.13228 -0.02128 -0.00185 3.12777 -3.13247 0.01905 0.00159 -3.13007 -0.00102 3.13498 -3.13067 0.00533 0.00152 -3.13699 3.13319 -0.00531 3.13980 0.00880 -0.00243 -3.13343 -3.13662 -0.00046 0.00565 -3.14137 3.14102 0.00430 0.00487 -3.13184 -3.14127 -0.00455 -0.00268 3.13404 -3.13086 -0.00012 0.00031 3.13105 3.13010 -0.00157 -0.00049 -3.13217 -0.00643 3.13754 3.14071 0.00150 0.00378 -3.14020 3.13538 -0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.004385 0.000563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.620069e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 3 6 7 8 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 24 25 2 4 5 22 14 9 9 14 17 34 21 11 12 26 27 13 28 29 14 30 31 15 16 18 32 19 33 20 23 21 35 21 36 22 37 24 25 38 25 39 40 1.8575 1.6076 1.6053 1.872 1.2644 1.2917 1.2917 1.4029 1.4187 1.0231 1.4833 1.5538 1.5451 1.107 1.1046 1.5217 1.1067 1.1075 1.5328 1.1099 1.1072 1.4226 1.4202 1.4069 1.0962 1.4095 1.096 1.4207 1.4246 1.413 1.0933 1.4111 1.0932 1.3994 1.0963 1.4029 1.4105 1.0912 1.4138 1.0934 1.0944 -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 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 2 2 2 4 4 5 14 14 17 6 6 7 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 11 11 15 3 3 8 13 13 18 13 13 19 8 8 20 15 15 21 16 16 21 17 17 22 9 9 18 1 1 20 17 17 25 22 22 25 23 23 24 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 22 5 22 22 17 34 34 7 21 21 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 16 16 8 12 12 18 32 32 19 33 33 20 23 23 21 35 35 21 36 36 22 37 37 18 19 19 20 24 24 25 38 38 25 39 39 24 40 40 105.7272 105.866 97.5876 122.6043 110.544 111.1851 128.3864 115.8604 115.7489 124.0534 117.956 117.9905 112.9326 109.8604 109.4715 109.4383 108.36 106.568 113.7021 109.1015 107.9137 109.8366 109.3407 106.6945 111.6178 108.9757 110.6738 107.3244 111.3301 106.7119 120.3154 121.2133 118.4699 123.2245 122.575 114.1891 121.2755 119.4556 119.2655 121.2877 119.3886 119.3213 117.3207 123.2782 119.4011 118.5786 122.0328 119.3878 118.5456 122.0119 119.4423 117.7063 121.9075 120.3834 119.0834 119.0739 121.8422 116.7885 118.1564 125.0524 120.1347 118.8371 121.0275 116.0546 121.6264 122.3164 121.6499 119.1338 119.2162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 17 17 34 34 14 14 34 34 6 6 7 7 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 28 28 29 29 10 10 30 30 31 31 11 11 16 16 11 11 15 15 13 13 32 32 13 13 33 33 8 8 23 23 8 8 20 20 15 15 35 35 16 16 36 36 17 17 37 37 1 1 20 20 17 17 38 38 22 22 39 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 22 22 22 22 22 22 14 14 14 14 17 17 17 17 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 20 24 20 24 20 24 3 12 3 12 20 23 20 23 18 19 18 19 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 16 15 16 15 16 3 8 3 8 3 8 18 32 18 32 19 33 19 33 21 35 21 35 21 36 21 36 22 37 22 37 25 38 25 38 9 19 9 19 9 18 9 18 1 24 1 24 25 39 25 39 24 40 24 40 23 40 23 -91.8634 88.7078 18.132 -161.2969 157.8068 -21.622 1.7929 -177.0063 -179.0006 2.2001 178.7186 -1.245 -0.4885 179.5478 0.097 179.8255 -179.9813 -0.2528 -63.6479 59.324 174.8832 58.8336 -178.1945 -62.6354 175.5315 -61.4966 54.0626 -171.5782 -53.2199 63.8299 65.7047 -175.9371 -58.8872 -50.1271 68.2312 -174.719 -66.7935 112.7648 170.6382 -9.8034 53.877 -126.5646 35.6889 -145.503 -83.652 95.1561 159.913 -21.2789 179.4636 -1.2225 -0.1068 179.2072 -179.4735 1.0956 0.0927 -179.3381 -0.0592 179.6192 -179.3745 0.3039 0.0867 -179.7388 179.518 -0.3076 179.8975 0.5058 -0.1374 -179.529 -179.714 -0.0256 0.3231 -179.9886 179.9691 0.2484 0.282 -179.4387 -179.9826 -0.2618 -0.1524 179.5683 -179.3916 -0.0068 0.0097 179.3946 179.3453 -0.084 -0.0318 -179.4611 -0.3717 179.768 179.9469 0.0867 0.2212 -179.9187 179.6461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.24500319999976 AuxInfo=1/0/N:10,25,11,23,24,12,15,16,18,19,20,13,17,21,22,14,2,8,9,3,6,7,4,5,1/E:(7,8)(9,10)(21,22)(23,24)/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s10;s11;s3s8s12;s13;s13;s8;s15;s16;s17;s9s18s19;s1s20;s17;s22;s23s24;s10;s10;s11;s11;s12;s12;s15;s16;s8;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.581791 0.000000 6.891818 7.367572 0.000000 1.432111 2.366703 7.192387 0.000000 1.429728 2.367760 7.810100 2.516496 0.000000 12.608039 13.626249 8.803892 11.959809 13.532663 0.000000 12.088258 12.993559 9.017869 11.251304 13.130174 2.163180 0.000000 5.117369 5.653074 2.302077 5.130469 6.248185 8.747831 8.494251 0.000000 11.984740 12.918799 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1.406928 2.830363 7.787806 0.000000 10.511592 10.944273 7.216356 9.638263 11.984761 3.651700 2.776737 6.534354 2.495074 4.820162 3.863697 4.784896 2.466366 6.211575 2.830740 1.409485 7.886137 2.468127 0.000000 2.797109 3.556903 4.376580 3.107693 4.094763 9.775286 9.789160 2.425159 9.333627 6.124397 7.375583 4.852083 7.518705 3.772636 7.774840 7.795108 1.420712 8.273260 8.293710 0.000000 10.634462 11.285794 7.589800 9.677400 12.026557 2.380095 2.380526 6.856755 1.483254 5.158959 4.343148 5.284886 2.821492 6.599618 2.424457 2.424601 8.151150 1.413002 1.411099 8.507630 0.000000 1.871954 2.805882 5.319621 2.863709 2.872824 11.029731 11.097159 3.695815 10.644369 7.372798 8.689382 6.158504 8.887777 4.946651 9.104133 9.193127 2.413599 9.596613 9.683138 1.399395 9.863073 0.000000 4.642514 5.231699 2.893811 5.406741 5.441238 10.798759 10.966991 2.502072 10.353082 5.502167 6.977029 4.580883 7.585843 3.073028 7.929036 8.173171 1.424626 8.779367 9.004449 2.456667 9.267420 2.770728 0.000000 2.819693 3.541391 5.340187 4.113570 3.166309 12.078161 12.232072 4.285497 11.709759 7.770444 9.193788 6.694275 9.586035 5.299056 9.819667 10.022940 2.867731 10.449457 10.644068 2.486231 10.832088 1.402869 2.465985 0.000000 4.120778 4.724653 4.250280 5.232959 4.563218 11.937427 12.137473 3.776750 11.541254 6.901916 8.384266 5.977980 8.963236 4.480085 9.251469 9.526972 2.456989 10.042102 10.300712 2.830281 10.525568 2.389357 1.410528 1.413762 0.000000 8.799475 9.575876 3.157457 8.588459 9.946156 6.870266 7.385364 3.850474 6.467850 1.106991 2.192823 2.179679 2.825527 2.835049 2.944030 4.064079 5.031770 4.206168 5.063722 6.104167 5.097288 7.309299 5.504613 7.694423 6.852468 0.000000 9.238700 9.743651 2.562079 9.249486 10.398771 8.249276 8.420529 4.058208 7.660298 1.104598 2.186027 2.163902 3.512706 2.693411 4.188131 4.536150 5.185694 5.538218 5.810796 6.446490 6.206904 7.594720 5.406689 7.805696 6.782637 1.772829 0.000000 10.360086 10.654918 4.604172 10.083510 11.726535 7.150394 6.820778 5.269796 6.295217 2.182795 1.106705 2.817861 2.164116 4.184305 3.457530 2.645982 6.628218 4.626238 4.051591 7.637973 4.837741 8.950176 7.222920 9.448560 8.629899 3.099622 2.521154 0.000000 10.987053 11.540908 4.931343 10.700660 12.241929 6.869265 7.077776 5.863540 6.282107 2.167842 1.107511 3.514946 2.158363 4.701213 2.807347 3.311780 7.170855 4.152320 4.514216 8.247284 4.825812 9.521372 7.645744 9.934927 9.040078 2.518184 2.454905 1.776396 0.000000 7.965311 8.150487 2.912185 7.823138 9.351829 7.785172 7.381268 2.991443 6.938422 2.175864 2.767306 1.109929 3.420544 2.143519 4.476336 3.670241 4.300882 5.475681 4.834084 5.264062 5.603210 6.552893 5.012121 7.090153 6.382433 3.090303 2.542565 2.545649 3.754425 0.000000 7.323227 7.833596 3.332881 6.920350 8.709050 6.411400 6.306833 2.558041 5.719247 2.195643 2.876081 1.107159 2.854707 2.193142 3.450738 3.237851 3.964912 4.236045 4.064355 4.700694 4.478533 6.077296 4.965577 6.815966 6.302462 2.520945 3.090445 3.231660 3.882724 1.778901 0.000000 10.338767 11.233659 5.663692 9.781807 11.525126 4.838331 5.773632 5.827747 4.659448 3.117434 2.753326 4.075447 2.181481 5.115797 1.096167 3.437312 7.062278 2.165384 3.926855 7.855780 3.418309 9.121385 7.765050 9.717525 9.064074 2.537825 3.949800 3.812464 2.707670 4.808215 3.807778 0.000000 10.345372 10.540746 6.103008 9.752339 11.846459 5.773725 4.841050 5.851234 4.660402 3.829389 2.768538 3.749778 2.178558 5.251733 3.437109 1.096023 7.246887 3.926353 2.168165 7.889293 3.418451 9.276663 8.201043 10.077852 9.556276 4.515940 4.581911 2.392469 3.580999 3.380371 3.457358 4.344718 0.000000 5.161595 5.698685 3.221084 4.904636 6.560853 7.759229 7.665952 1.023112 7.176932 3.903161 4.962686 2.523217 5.018300 2.065673 5.412701 5.269636 2.078627 5.992658 5.863766 2.538244 6.184168 3.930252 3.384993 4.794042 4.535526 4.029531 4.464965 5.228612 5.912182 3.004255 2.183646 5.635558 5.386887 0.000000 10.821411 11.784063 7.633194 9.917508 12.037772 2.430959 3.974755 7.111900 2.692492 5.265473 4.745284 5.733902 3.466720 6.809407 2.192328 3.923255 8.291114 1.093251 3.447516 8.715823 2.169761 9.981263 9.259267 10.828549 10.462925 4.762934 6.257420 5.603732 4.913884 6.390044 5.026026 2.522839 5.019198 6.598008 0.000000 10.828897 11.128742 7.966083 9.889339 12.346092 3.973522 2.430913 7.133076 2.691360 5.716877 4.756278 5.510134 3.466528 6.914079 3.923637 2.194415 8.450377 3.448203 1.093235 8.747546 2.168628 10.124530 9.628901 11.153916 10.892923 6.051657 6.675723 4.758044 5.444690 5.403776 4.768751 5.019701 2.525900 6.389271 4.332257 0.000000 2.890078 3.605337 4.920714 2.622989 4.377209 9.060354 8.980348 2.671781 8.603561 6.194728 7.289162 4.849844 7.222504 4.072364 7.451445 7.348941 2.206105 7.789686 7.691618 1.096339 7.892553 2.170766 3.464732 3.464242 3.926031 6.184884 6.682555 7.551250 8.225658 5.235496 4.464386 7.655278 7.474785 2.337724 8.230211 8.064414 0.000000 5.733625 6.266389 2.167564 6.457162 6.500859 10.890339 11.095213 2.739102 10.428496 4.989511 6.495151 4.292716 7.290122 2.770526 7.683013 7.990865 2.172560 8.670720 8.949340 3.438925 9.241104 3.861927 1.091243 3.456011 2.183389 5.030115 4.706630 6.726099 7.060166 4.713308 4.891043 7.438518 7.992893 3.744922 9.180245 9.635927 4.363484 0.000000 2.948674 3.596112 6.359566 4.443013 2.739177 13.044373 13.221143 5.378298 12.708610 8.844550 10.279303 7.785925 10.672507 6.379785 10.879126 11.106708 3.960933 11.484510 11.703898 3.469908 11.870239 2.184557 3.466083 1.093412 2.201602 8.745785 8.851403 10.533806 11.006040 8.170571 7.904187 10.756683 11.160641 5.863372 11.828812 12.198028 4.352767 4.373834 0.000000 4.988470 5.516819 4.673245 6.212415 5.175203 12.837379 13.091076 4.662711 12.456442 7.463090 8.975517 6.680502 9.678299 5.150928 9.971747 10.319522 3.443188 10.839817 11.165599 3.924666 11.391892 3.388702 2.165758 2.169556 1.094435 7.406333 7.201479 9.210216 9.545501 7.067232 7.122032 9.704769 10.329374 5.502077 11.249910 11.793586 5.020460 2.505921 2.532699 0.000000 0.2769932 0.0653338 0.0555916 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= 268 268 268 268 268 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 12569 LenP2D= 38489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.60D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1599.49458466931 -1599.63710382146 -0.142519152148 -1593.60623856751 6.030865253954 -1599.93695182009 -6.330713252587 -1600.09498335256 -0.158031532464 -1600.10911647288 -0.014133120326 -1600.32411452927 -0.214998056391 -1600.35641827350 -0.032303744222 -1600.35883006845 -0.002411794950 -1600.36153701442 -0.002706945971 -1600.36192007238 -0.000383057966 -1600.36195978430 -0.000039711913 -1600.36196786029 -0.000008075990 -1600.36195539740 0.000012462881 -1600.36195516215 0.000000235249 -1600.36195700449 -0.000001842336 -1600.36195961105 -0.000002606560 -1600.36196000858 -0.000000397533 -1600.36196002809 -0.000000019505 -1600.36196002865 -0.000000000561 -1600.36196002876 -0.000000000109 -1600.36196002887 -0.000000000111 -1600.36196002886 0.000000000013 -1600.36196003 23 1.596528880468e+03 -8.065784569193e+03 2.714337935930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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. -9.14717144e-01 2.66592782e+00 8.88515323e-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 16 9 8 8 8 8 8 7 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 -0.061772640 0.077080130 -0.029197212 0.065802403 0.055823765 0.114868700 0.007565185 0.058853759 -0.037044433 -0.111933726 -0.150276442 0.067115775 0.142988457 -0.030272354 -0.138292348 -0.038432898 0.010802395 -0.087825503 -0.004293533 -0.077765205 0.056540832 0.008238864 0.001739499 -0.004753209 0.034303372 0.053774757 0.025359307 0.004708128 0.009711344 -0.002537350 -0.005592518 0.012462703 0.007130537 -0.008517213 -0.001997102 0.001816614 0.001880875 0.006925377 0.008201758 0.000002252 -0.061985274 0.035910036 0.001522113 0.003744747 -0.002308171 0.001426090 0.000057683 0.002487282 -0.016026391 -0.001831254 0.007271302 -0.007915047 -0.004567542 -0.013637521 -0.004522734 -0.016371900 0.003622947 -0.005823396 -0.005074902 0.006330077 0.006046372 0.009464401 0.004569104 -0.034032190 0.042107040 -0.012108702 -0.008826581 0.014666988 -0.004976969 0.018156796 0.003428955 -0.008921363 0.006235709 0.000571508 -0.003537570 -0.000012526 -0.001361555 0.002881615 -0.000603322 -0.003527971 -0.000120622 0.001019412 -0.002281158 -0.001851036 0.002154546 -0.002258877 -0.001993798 0.001360674 0.000604019 -0.000454869 0.002521092 0.001183972 -0.000292471 0.000090859 0.003142205 -0.001251668 0.001511271 0.000789881 0.003640253 -0.002802144 0.001444555 0.000507438 0.000063887 -0.001242870 0.001642676 -0.000660608 0.000595820 -0.001826228 0.000054335 -0.001219764 0.000629312 0.002985556 -0.006201011 0.002608948 0.000403752 -0.001524520 0.000619044 0.000725466 0.000784201 -0.000822515 0.150276442 0.035414908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1600.47449248973 -1600.47450789295 -0.000015403212 -1600.47450721093 0.000000682016 -1600.47450802401 -0.000000813083 -1600.47450805685 -0.000000032835 -1600.47450808481 -0.000000027958 -1600.47450809060 -0.000000005794 -1600.47450809075 -0.000000000151 -1600.47450809073 0.000000000026 -1600.47450809077 -0.000000000047 -1600.47450809 10 1.593886733212e+03 -7.965918361410e+03 2.666567965177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.346173 -24.262707 -18.816823 -18.816382 -18.807438 -18.807386 -18.775272 -14.218331 -14.083439 -10.043824 -10.006558 -9.998312 -9.986304 -9.967768 -9.960537 -9.958642 -9.955222 -9.950958 -9.950637 -9.947632 -9.945690 -9.945047 -9.943093 -9.934317 -9.930427 -7.936890 -5.956780 -5.955298 -5.953965 -1.116530 -1.065453 -1.002196 -0.990057 -0.961219 -0.935278 -0.905292 -0.833514 -0.830787 -0.775602 -0.753896 -0.744036 -0.730197 -0.719005 -0.689982 -0.668275 -0.644738 -0.615052 -0.603968 -0.592857 -0.570475 -0.551030 -0.544842 -0.533924 -0.505451 -0.495464 -0.483386 -0.475965 -0.474273 -0.469594 -0.462124 -0.459792 -0.455511 -0.439942 -0.437448 -0.435849 -0.432787 -0.428672 -0.417089 -0.412529 -0.402719 -0.390072 -0.382261 -0.373392 -0.368392 -0.365378 -0.361002 -0.345149 -0.343808 -0.332743 -0.328637 -0.326065 -0.323509 -0.316966 -0.309988 -0.293799 -0.287879 -0.281109 -0.279495 -0.277348 -0.267255 -0.263845 -0.262534 -0.245500 -0.242831 -0.241167 -0.158637 -0.145875 -0.112091 -0.095103 -0.078850 -0.069749 -0.059416 -0.041614 -0.021526 -0.005335 0.013178 0.042836 0.057613 0.057788 0.066476 0.071299 0.082756 0.084181 0.086428 0.098447 0.111319 0.113323 0.116204 0.123305 0.126903 0.130638 0.136550 0.137472 0.145354 0.148300 0.155132 0.158439 0.169587 0.177753 0.180053 0.183380 0.197965 0.203304 0.207811 0.212032 0.227096 0.235797 0.245788 0.247233 0.254015 0.261843 0.269211 0.279648 0.282967 0.286171 0.289679 0.291145 0.296378 0.301786 0.303745 0.307463 0.314995 0.318064 0.324635 0.327060 0.333075 0.340338 0.342856 0.346737 0.356592 0.363361 0.366578 0.370033 0.370375 0.373801 0.383389 0.389298 0.394866 0.398378 0.407556 0.410929 0.428092 0.431465 0.437494 0.442049 0.448953 0.455495 0.468286 0.476260 0.483130 0.484082 0.498857 0.507328 0.520588 0.530429 0.538235 0.552338 0.557086 0.559019 0.571068 0.576568 0.588448 0.602048 0.602427 0.605319 0.617596 0.620096 0.636141 0.643950 0.667477 0.670725 0.678990 0.687708 0.697193 0.702837 0.726162 0.734125 0.738481 0.743459 0.754623 0.771089 0.788570 0.797997 0.810088 0.816546 0.836471 0.837202 0.861805 0.875751 0.884529 0.897194 0.900416 0.906043 0.913415 0.924052 0.941585 0.953972 0.957841 0.967674 0.973724 0.990101 1.004822 1.006539 1.017898 1.021005 1.045381 1.069602 1.109924 1.123290 1.153165 1.167418 1.169293 1.179980 1.219301 1.267194 1.288746 1.318762 1.322281 1.351088 1.373680 1.375962 1.390437 1.401259 1.433534 1.442382 1.535090 1.691236 1.721181 1.732073 4.968844 5.020662 5.058785 7.253041 22.239661 22.267170 22.406231 22.498341 22.502133 22.516408 22.537195 22.555546 22.596199 22.599215 22.628510 22.641447 22.646215 22.674572 22.728495 22.739337 31.334871 31.461108 41.388263 41.395230 41.441096 41.526150 41.545320 52.846436 191.480842 121.098305 37.171912 29.117775 29.117844 29.116688 29.117002 29.117014 22.046852 22.044499 15.957686 15.956927 15.952837 15.954683 15.953237 15.954613 15.955804 15.955476 15.954200 15.954261 15.954294 15.954669 15.954515 15.955767 15.956807 15.958085 18.407565 17.469212 17.476828 17.477261 2.496758 3.336901 3.190785 2.450868 2.818765 2.881856 2.094710 1.627493 1.555818 1.555626 1.805455 1.721313 1.675691 1.629840 1.699015 2.464223 1.815107 1.763144 1.647472 1.469940 1.716692 1.887208 1.424250 1.512494 2.130861 1.432567 1.805299 1.718383 2.042913 1.607202 1.630747 1.779087 1.706099 1.528897 1.780055 1.916921 1.690106 1.317470 1.316911 1.228277 1.630214 1.317145 1.344790 1.745200 1.315136 1.423008 1.361148 1.336189 1.360143 2.961184 2.239387 1.658470 1.578922 2.335570 1.974499 2.170315 2.370748 2.469117 1.450335 2.165173 1.448518 2.384771 1.358730 2.587439 1.635493 2.385882 3.519179 2.440402 2.481108 1.690089 1.393881 2.286385 1.821641 2.140950 2.915451 3.029574 1.314000 2.225982 1.824703 1.635552 1.406900 1.409960 1.984164 1.310984 1.293971 1.520651 1.312342 1.308879 1.318364 1.348222 1.372638 1.459746 1.556572 1.775986 1.831087 1.646267 2.019161 1.703030 1.455824 1.319150 1.231800 1.170401 2.469920 1.588658 1.496521 1.494098 1.276991 1.391309 1.617311 1.363913 1.391872 1.586550 1.374353 1.615498 1.589860 1.691413 1.439686 1.722007 1.896763 1.974282 1.385264 1.801104 1.435427 1.686987 1.868930 1.894664 1.715114 1.804126 1.860249 1.874852 1.997737 1.894645 1.991242 2.148008 1.942282 2.153119 2.209869 1.949996 1.855534 2.372409 2.413045 2.171570 1.954261 1.845436 2.025025 1.734507 1.586758 2.109857 2.672492 2.122676 2.134379 2.552848 2.352811 2.718659 2.293366 2.613600 2.034239 2.195569 2.290343 2.299736 3.183405 2.545905 3.061487 2.573517 2.389802 2.347686 2.154989 2.230622 1.997790 2.663846 2.581681 2.579497 2.414908 2.434044 2.484332 2.316322 2.301243 2.444291 2.410252 2.640776 2.690884 2.734749 2.676088 2.886150 2.670852 2.270299 2.769123 2.476769 2.752118 2.823645 2.999998 2.854408 3.154589 3.109590 3.212140 2.922885 2.974234 2.924360 2.997752 2.953815 2.898421 3.071783 3.038655 3.012403 3.001219 2.978008 3.034868 2.791415 2.732278 2.736830 2.689596 2.613088 2.617750 2.648229 2.736881 2.739628 2.877186 2.841867 2.936517 5.014923 3.373580 3.636300 3.428936 4.572192 3.189600 3.122226 4.835487 5.063502 5.696226 5.361208 13.792320 13.871889 13.883374 29.695586 57.408818 57.408647 57.407715 57.412711 57.409155 57.407038 57.407786 57.409167 57.398568 57.394929 57.389759 57.373473 57.397554 57.397935 57.383801 57.383344 80.066751 80.072206 105.854428 105.854410 105.851852 105.844817 105.838829 135.458351 495.286348 1.593886733212D+03 PT15461.800S 2018-03-13T17:20:20.000+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 S F O O O O O N 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 1.247108 -0.326934 -0.207658 -0.532187 -0.519718 -0.185099 -0.186391 -0.490525 0.040707 -0.368357 -0.593064 -0.573579 0.529129 0.235544 -0.368337 -0.408960 0.538615 -0.368523 -0.365206 -0.469111 0.332276 -0.136771 -0.332438 -0.238381 -0.191066 0.235951 0.239564 0.214050 0.230935 0.237759 0.257626 0.253920 0.252555 0.317969 0.284465 0.283725 0.278355 0.321776 0.281456 0.248821 0.00000 -18.80739 -18.77527 -14.21833 -14.08344 -10.04382 -10.00656 -9.99831 -9.98630 -9.96777 -9.96054 -9.95864 -9.95522 -9.95096 -9.95064 -9.94763 -9.94569 -9.94505 -9.94309 -9.93432 -9.93043 -7.93689 -5.95678 -5.95530 -5.95397 -1.11653 -1.06545 -1.00220 -0.99006 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0.30374 0.30746 0.31499 0.31806 0.32464 0.32706 0.33308 0.34034 0.34286 0.34674 0.35659 0.36336 0.36658 0.37003 0.37037 0.37380 0.38339 0.38930 0.39487 0.39838 0.40756 0.41093 0.42809 0.43147 0.43749 0.44205 0.44895 0.45550 0.46829 0.47626 0.48313 0.48408 0.49886 0.50733 0.52059 0.53043 0.53824 0.55234 0.55709 0.55902 0.57107 0.57657 0.58845 0.60205 0.60243 0.60532 0.61760 0.62010 0.63614 0.64395 0.66748 0.67073 0.67899 0.68771 0.69719 0.70284 0.72616 0.73412 0.73848 0.74346 0.75462 0.77109 0.78857 0.79800 0.81009 0.81655 0.83647 0.83720 0.86180 0.87575 0.88453 0.89719 0.90042 0.90604 0.91342 0.92405 0.94158 0.95397 0.95784 0.96767 0.97372 0.99010 1.00482 1.00654 1.01790 1.02101 1.04538 1.06960 1.10992 1.12329 1.15317 1.16742 1.16929 1.17998 1.21930 1.26719 1.28875 1.31876 1.32228 1.35109 1.37368 1.37596 1.39044 1.40126 1.43353 1.44238 1.53509 1.69124 1.72118 1.73207 4.96884 5.02066 5.05879 7.25304 22.23966 22.26717 22.40623 22.49834 22.50213 22.51641 22.53719 22.55555 22.59620 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2601 8.1793 1.3746 8.5965 -201.7905 -183.4819 -151.6383 -0.7768 -8.2982 -5.1193 -22.8202 -4.5117 27.3319 -0.7768 -8.2982 -5.1193 -120.8886 144.2909 34.7830 -26.8315 378.0461 19.0028 -82.1219 39.5718 14.4515 -5.2559 -20919.9951 -4318.2447 -798.2184 475.1078 396.8854 21.1222 -287.2406 533.5071 -240.0297 -4535.7731 -3339.3705 -828.1365 -296.0241 161.8990 63.3486 0 -1600.4745081 4.179E-9 1.263E-5 -16.9662854,-3.3543325,20.320618,-0.5775478,-6.169496,-3.8060868 C01 [X(C16H15F1N2O5S1)] -0.8892031 3.2179939 0.5408156 @ 0.000051290 -0.000040016 -0.000012815 0.000003975 0.000002163 0.000000467 -0.000003538 -0.000027465 0.000003268 -0.000005561 -0.000007308 -0.000001482 -0.000030519 -0.000005214 0.000015400 0.000007777 0.000012042 0.000030869 0.000001975 0.000021772 -0.000021084 0.000012774 -0.000011054 0.000000321 -0.000013405 -0.000037936 -0.000011918 0.000002956 0.000005404 0.000002091 -0.000002869 -0.000004609 -0.000001282 -0.000002377 -0.000004898 -0.000004340 0.000004913 0.000008856 0.000000266 -0.000000045 0.000043564 -0.000005630 0.000003684 0.000001239 0.000002369 -0.000007733 -0.000001663 -0.000000633 -0.000011275 -0.000000023 -0.000001807 -0.000004364 -0.000003582 0.000003155 0.000002781 0.000003304 0.000000215 -0.000000285 -0.000010990 -0.000008259 -0.000000363 0.000006388 -0.000003626 -0.000025830 0.000064600 0.000012821 0.000007258 0.000002617 0.000000958 0.000011825 -0.000021296 0.000000112 -0.000007300 0.000005361 0.000004047 -0.000000304 0.000001116 0.000000339 -0.000000092 -0.000000977 -0.000003581 0.000003248 0.000000184 -0.000002294 -0.000001074 0.000000989 -0.000000299 -0.000001116 -0.000000867 0.000000423 0.000001143 0.000000204 0.000001706 -0.000000043 -0.000002065 -0.000004027 0.000001035 0.000000697 -0.000000136 -0.000001002 0.000001289 0.000003326 0.000001397 0.000001307 -0.000001905 -0.000001141 0.000002182 0.000000330 0.000000259 -0.000001399 0.000000281 0.000000279 -0.000002514 -0.000000942 0.000000187 0.000000509 0.000002869 0.000001479 -0.000001909 0.000000428 351.24500319999976 AuxInfo=1/0/N:10,25,11,23,24,12,15,16,18,19,20,13,17,21,22,14,2,8,9,3,6,7,4,5,1/E:(7,8)(9,10)(21,22)(23,24)/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s10;s11;s3s8s12;s13;s13;s8;s15;s16;s17;s9s18s19;s1s20;s17;s22;s23s24;s10;s10;s11;s11;s12;s12;s15;s16;s8;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000273200 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H15FN2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.24500319999976 0 1 AuxInfo=1/0/N:10,25,11,23,24,12,15,16,18,19,20,13,17,21,22,14,2,8,9,3,6,7,4,5,1/E:(7,8)(9,10)(21,22)(23,24)/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s10;s11;s3s8s12;s13;s13;s8;s15;s16;s17;s9s18s19;s1s20;s17;s22;s23s24;s10;s10;s11;s11;s12;s12;s15;s16;s8;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29113.inp" -scrdir="/scratch/" chk=000273200-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 000273200 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 32 19 16 16 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000037 0.100946 0.027365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.798323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2104.9891716797 288 672 288 95 95 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 40 40 40 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 0 351.24500319999976 AuxInfo=1/0/N:10,25,11,23,24,12,15,16,18,19,20,13,17,21,22,14,2,8,9,3,6,7,4,5,1/E:(7,8)(9,10)(21,22)(23,24)/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s10;s11;s3s8s12;s13;s13;s8;s15;s16;s17;s9s18s19;s1s20;s17;s22;s23s24;s10;s10;s11;s11;s12;s12;s15;s16;s8;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.857546 0.000000 7.095184 7.579407 0.000000 1.607625 2.766554 7.419238 0.000000 1.605294 2.767289 8.136348 2.818257 0.000000 11.535033 12.385082 9.454948 10.371047 12.814678 0.000000 11.537363 12.060262 9.598285 10.355387 12.966838 2.281566 0.000000 5.215795 5.766326 2.347513 5.257121 6.488124 8.496444 8.505169 0.000000 11.201533 11.883326 8.906587 10.079589 12.574611 1.291695 1.291698 7.945069 0.000000 8.890125 9.457669 2.907985 8.720728 10.122461 7.187992 7.367648 3.727777 6.596130 0.000000 10.097404 10.582579 4.384421 9.773486 11.412187 6.530211 6.535092 5.006008 5.826395 1.553814 0.000000 7.604083 8.038969 2.456683 7.424667 8.928959 7.316772 7.225586 2.465736 6.619565 1.545052 2.583098 0.000000 10.086385 10.641170 5.333791 9.525323 11.454046 5.041064 5.041723 5.342628 4.304745 2.575059 1.521724 3.140916 0.000000 6.569050 7.061194 1.264437 6.656695 7.775446 8.448672 8.493023 1.402900 7.858669 2.545915 3.935105 1.532806 4.592680 0.000000 10.227883 11.004934 5.872232 9.572445 11.512388 4.183296 4.804484 5.762268 3.780084 3.218690 2.554336 3.900056 1.422552 5.143896 0.000000 10.232874 10.613769 6.115536 9.556763 11.695556 4.804242 4.185372 5.776772 3.780734 3.625581 2.563733 3.712786 1.420242 5.221335 2.442734 0.000000 4.124205 4.752420 2.977373 4.513094 5.258184 9.636782 9.708578 1.418723 9.158657 5.007705 6.368628 3.844039 6.741310 2.540224 7.077582 7.182881 0.000000 10.505852 11.327017 7.007062 9.653485 11.803356 2.777215 3.653855 6.519798 2.496821 4.516638 3.855301 4.931186 2.466008 6.144006 1.406929 2.830363 7.787806 0.000000 10.511593 10.944273 7.216356 9.638263 11.984762 3.651701 2.776738 6.534355 2.495074 4.820162 3.863697 4.784896 2.466366 6.211576 2.830740 1.409485 7.886137 2.468127 0.000000 2.797109 3.556904 4.376580 3.107693 4.094763 9.775286 9.789160 2.425159 9.333627 6.124397 7.375583 4.852083 7.518706 3.772636 7.774840 7.795108 1.420712 8.273260 8.293710 0.000000 10.634461 11.285793 7.589800 9.677400 12.026557 2.380096 2.380526 6.856755 1.483254 5.158959 4.343148 5.284885 2.821491 6.599618 2.424456 2.424601 8.151150 1.413001 1.411099 8.507629 0.000000 1.871954 2.805882 5.319620 2.863709 2.872824 11.029732 11.097160 3.695815 10.644370 7.372798 8.689382 6.158504 8.887778 4.946651 9.104133 9.193126 2.413599 9.596612 9.683139 1.399395 9.863073 0.000000 4.642514 5.231699 2.893810 5.406741 5.441239 10.798759 10.966991 2.502072 10.353083 5.502167 6.977029 4.580883 7.585844 3.073028 7.929036 8.173171 1.424626 8.779367 9.004450 2.456667 9.267420 2.770728 0.000000 2.819693 3.541390 5.340187 4.113570 3.166309 12.078162 12.232073 4.285497 11.709760 7.770444 9.193789 6.694275 9.586035 5.299056 9.819667 10.022940 2.867732 10.449457 10.644069 2.486231 10.832088 1.402869 2.465985 0.000000 4.120778 4.724653 4.250280 5.232959 4.563219 11.937427 12.137473 3.776750 11.541254 6.901915 8.384266 5.977979 8.963236 4.480084 9.251469 9.526972 2.456989 10.042102 10.300712 2.830281 10.525567 2.389357 1.410527 1.413762 0.000000 8.799475 9.575876 3.157458 8.588460 9.946156 6.870266 7.385364 3.850474 6.467850 1.106991 2.192823 2.179680 2.825528 2.835050 2.944029 4.064079 5.031770 4.206168 5.063722 6.104167 5.097288 7.309299 5.504614 7.694423 6.852468 0.000000 9.238701 9.743651 2.562080 9.249487 10.398772 8.249276 8.420529 4.058208 7.660298 1.104598 2.186027 2.163902 3.512706 2.693412 4.188130 4.536150 5.185694 5.538218 5.810795 6.446491 6.206903 7.594720 5.406689 7.805697 6.782638 1.772829 0.000000 10.360086 10.654918 4.604172 10.083510 11.726535 7.150394 6.820778 5.269796 6.295217 2.182794 1.106705 2.817861 2.164116 4.184305 3.457529 2.645982 6.628218 4.626238 4.051591 7.637973 4.837741 8.950176 7.222920 9.448560 8.629898 3.099622 2.521154 0.000000 10.987053 11.540908 4.931344 10.700660 12.241929 6.869265 7.077776 5.863540 6.282107 2.167842 1.107511 3.514947 2.158363 4.701213 2.807347 3.311780 7.170855 4.152320 4.514216 8.247284 4.825812 9.521372 7.645744 9.934927 9.040078 2.518184 2.454905 1.776396 0.000000 7.965311 8.150487 2.912186 7.823138 9.351829 7.785172 7.381267 2.991444 6.938422 2.175863 2.767306 1.109929 3.420544 2.143519 4.476336 3.670240 4.300883 5.475681 4.834084 5.264063 5.603209 6.552893 5.012121 7.090154 6.382434 3.090303 2.542565 2.545648 3.754424 0.000000 7.323227 7.833596 3.332881 6.920350 8.709050 6.411401 6.306833 2.558041 5.719248 2.195642 2.876081 1.107159 2.854708 2.193142 3.450739 3.237851 3.964912 4.236046 4.064356 4.700693 4.478533 6.077296 4.965577 6.815966 6.302462 2.520945 3.090445 3.231660 3.882725 1.778900 0.000000 10.338767 11.233658 5.663692 9.781807 11.525126 4.838331 5.773631 5.827747 4.659448 3.117434 2.753326 4.075446 2.181480 5.115797 1.096167 3.437311 7.062277 2.165384 3.926855 7.855779 3.418309 9.121385 7.765050 9.717525 9.064074 2.537825 3.949800 3.812464 2.707670 4.808214 3.807778 0.000000 10.345373 10.540747 6.103008 9.752339 11.846459 5.773725 4.841050 5.851235 4.660402 3.829389 2.768538 3.749778 2.178558 5.251734 3.437109 1.096023 7.246887 3.926352 2.168164 7.889294 3.418451 9.276663 8.201044 10.077853 9.556276 4.515941 4.581911 2.392469 3.580999 3.380371 3.457358 4.344717 0.000000 5.161594 5.698685 3.221084 4.904635 6.560853 7.759230 7.665952 1.023112 7.176932 3.903161 4.962687 2.523217 5.018301 2.065673 5.412701 5.269636 2.078627 5.992658 5.863766 2.538243 6.184168 3.930252 3.384993 4.794042 4.535526 4.029533 4.464966 5.228612 5.912183 3.004256 2.183646 5.635558 5.386888 0.000000 10.821411 11.784063 7.633194 9.917508 12.037773 2.430959 3.974754 7.111900 2.692491 5.265473 4.745284 5.733902 3.466719 6.809408 2.192328 3.923255 8.291114 1.093251 3.447516 8.715823 2.169761 9.981263 9.259268 10.828550 10.462926 4.762934 6.257420 5.603732 4.913884 6.390044 5.026026 2.522839 5.019198 6.598009 0.000000 10.828897 11.128743 7.966083 9.889340 12.346093 3.973522 2.430912 7.133076 2.691359 5.716877 4.756278 5.510135 3.466528 6.914079 3.923637 2.194415 8.450378 3.448203 1.093235 8.747547 2.168627 10.124531 9.628902 11.153916 10.892924 6.051657 6.675724 4.758044 5.444690 5.403777 4.768752 5.019700 2.525900 6.389272 4.332257 0.000000 2.890078 3.605338 4.920714 2.622989 4.377210 9.060354 8.980348 2.671781 8.603561 6.194727 7.289162 4.849844 7.222504 4.072364 7.451444 7.348941 2.206105 7.789685 7.691618 1.096339 7.892552 2.170766 3.464733 3.464242 3.926031 6.184884 6.682555 7.551249 8.225658 5.235497 4.464385 7.655277 7.474785 2.337723 8.230210 8.064414 0.000000 5.733625 6.266390 2.167563 6.457162 6.500859 10.890339 11.095213 2.739102 10.428496 4.989511 6.495151 4.292715 7.290122 2.770526 7.683013 7.990865 2.172561 8.670719 8.949340 3.438925 9.241103 3.861927 1.091244 3.456012 2.183389 5.030115 4.706630 6.726099 7.060166 4.713308 4.891043 7.438517 7.992894 3.744922 9.180245 9.635927 4.363484 0.000000 2.948674 3.596112 6.359565 4.443013 2.739177 13.044373 13.221143 5.378298 12.708610 8.844549 10.279303 7.785924 10.672507 6.379784 10.879125 11.106707 3.960933 11.484509 11.703898 3.469907 11.870238 2.184557 3.466083 1.093411 2.201602 8.745785 8.851403 10.533805 11.006040 8.170571 7.904187 10.756682 11.160641 5.863371 11.828812 12.198028 4.352767 4.373834 0.000000 4.988470 5.516819 4.673244 6.212416 5.175203 12.837379 13.091076 4.662711 12.456441 7.463089 8.975517 6.680501 9.678299 5.150927 9.971747 10.319521 3.443188 10.839816 11.165599 3.924666 11.391891 3.388702 2.165758 2.169557 1.094435 7.406333 7.201479 9.210215 9.545500 7.067232 7.122031 9.704768 10.329374 5.502077 11.249910 11.793586 5.020460 2.505921 2.532699 0.000000 C16H15FN2O5S 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 0 351.24500319999976 AuxInfo=1/0/N:10,25,11,23,24,12,15,16,18,19,20,13,17,21,22,14,2,8,9,3,6,7,4,5,1/E:(7,8)(9,10)(21,22)(23,24)/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:40SFO1O1O1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s10;s11;s3s8s12;s13;s13;s8;s15;s16;s17;s9s18s19;s1s20;s17;s22;s23s24;s10;s10;s11;s11;s12;s12;s15;s16;s8;s18;s19;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2769932 0.0653338 0.0555916 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= 17020 NPrTT= 87305 LenC2= 12569 LenP2D= 38489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.60D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 269 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1599.53007960727 -1599.66189355111 -0.131813943842 -1587.43402389357 12.227869657543 -1599.66496884039 -12.230944946827 -1597.51970630284 2.145262537556 -1600.30771133145 -2.788005028610 -1598.44316914481 1.864542186634 -1600.18260587186 -1.739436727047 -1600.23910190103 -0.056496029176 -1600.46810809793 -0.229006196898 -1600.47148983060 -0.003381732668 -1600.47417997486 -0.002690144262 -1600.47425086726 -0.000070892394 -1600.47431061913 -0.000059751876 -1600.47433723584 -0.000026616712 -1600.47435572566 -0.000018489819 -1600.47435928452 -0.000003558853 -1600.47446273367 -0.000103449155 -1600.47446458395 -0.000001850281 -1600.47446085317 0.000003730781 -1600.47446562481 -0.000004771641 -1600.47446639856 -0.000000773751 -1600.47446644145 -0.000000042884 -1600.47446644656 -0.000000005113 -1600.47446644662 -0.000000000056 -1600.47446644687 -0.000000000250 -1600.47446644684 0.000000000028 -1600.47446645 27 1.593887106803e+03 -7.965919076113e+03 2.666568331184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652492 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= 610000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 7.05D+02 1.36D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 7.53D+02 6.94D+00. 120 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.53D+00 2.79D-01. 120 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 2.42D-03 1.13D-02. 104 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 6.56D-07 6.57D-05. 17 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 5.44D-11 8.91D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.19D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.98D-14 Solved reduced A of dimension 604 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.751 11.490 274.448 -12.559 -6.270 171.607 476.085 67.703 582.379 -43.183 -24.839 440.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4860.300S 2018-03-13T17:40:47.000+01:00 -88.34617 -24.26271 -18.81682 -18.81638 -18.80744 -18.80739 -18.77528 -14.21833 -14.08344 -10.04383 -10.00655 -9.99830 -9.98630 -9.96776 -9.96053 -9.95863 -9.95521 -9.95095 -9.95064 -9.94762 -9.94568 -9.94504 -9.94309 -9.93432 -9.93043 -7.93689 -5.95677 -5.95529 -5.95397 -1.11653 -1.06545 -1.00220 -0.99006 -0.96122 -0.93528 -0.90529 -0.83351 -0.83078 -0.77560 -0.75389 -0.74403 -0.73020 -0.71900 -0.68998 -0.66827 -0.64474 -0.61505 -0.60396 -0.59285 -0.57048 -0.55103 -0.54484 -0.53392 -0.50545 -0.49546 -0.48338 -0.47596 -0.47427 -0.46959 -0.46212 -0.45979 -0.45551 -0.43994 -0.43745 -0.43585 -0.43278 -0.42867 -0.41709 -0.41253 -0.40272 -0.39007 -0.38226 -0.37339 -0.36839 -0.36537 -0.36100 -0.34515 -0.34381 -0.33274 -0.32863 -0.32606 -0.32351 -0.31697 -0.30999 -0.29380 -0.28788 -0.28111 -0.27949 -0.27735 -0.26725 -0.26384 -0.26253 -0.24550 -0.24283 -0.24117 -0.15864 -0.14587 -0.11209 -0.09510 -0.07885 -0.06974 -0.05941 -0.04161 -0.02152 -0.00533 0.01318 0.04284 0.05761 0.05779 0.06648 0.07131 0.08276 0.08418 0.08643 0.09845 0.11133 0.11332 0.11621 0.12331 0.12691 0.13064 0.13655 0.13747 0.14536 0.14830 0.15513 0.15844 0.16959 0.17777 0.18007 0.18339 0.19797 0.20332 0.20782 0.21202 0.22722 0.23582 0.24580 0.24722 0.25403 0.26187 0.26921 0.27964 0.28297 0.28619 0.28971 0.29116 0.29638 0.30179 0.30375 0.30747 0.31498 0.31807 0.32463 0.32707 0.33306 0.34037 0.34284 0.34674 0.35659 0.36339 0.36662 0.37003 0.37041 0.37383 0.38340 0.38931 0.39489 0.39839 0.40756 0.41092 0.42810 0.43148 0.43751 0.44205 0.44897 0.45552 0.46830 0.47627 0.48315 0.48406 0.49885 0.50732 0.52059 0.53044 0.53824 0.55235 0.55709 0.55902 0.57106 0.57658 0.58846 0.60205 0.60244 0.60531 0.61754 0.62010 0.63615 0.64394 0.66748 0.67074 0.67900 0.68773 0.69720 0.70285 0.72616 0.73412 0.73850 0.74346 0.75461 0.77109 0.78857 0.79800 0.81009 0.81657 0.83650 0.83719 0.86180 0.87575 0.88454 0.89719 0.90041 0.90606 0.91343 0.92405 0.94156 0.95398 0.95783 0.96770 0.97372 0.99010 1.00484 1.00653 1.01788 1.02103 1.04539 1.06966 1.10993 1.12329 1.15317 1.16742 1.16931 1.17997 1.21928 1.26723 1.28875 1.31875 1.32227 1.35109 1.37369 1.37598 1.39043 1.40124 1.43354 1.44239 1.53508 1.69121 1.72119 1.73207 4.96885 5.02067 5.05886 7.25307 22.23967 22.26718 22.40623 22.49835 22.50214 22.51642 22.53720 22.55555 22.59620 22.59922 22.62851 22.64145 22.64622 22.67458 22.72850 22.73934 31.33487 31.46111 41.38827 41.39523 41.44109 41.52614 41.54532 52.84644 191.48085 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 S F O O O O O N 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 1.084953 -0.343581 -0.241324 -0.481533 -0.472611 -0.206763 -0.207188 -0.470204 0.027523 -0.376110 -0.577131 -0.551574 0.510952 0.228753 -0.357246 -0.401199 0.528653 -0.363508 -0.356677 -0.455222 0.367508 -0.050616 -0.339762 -0.254642 -0.185925 0.220220 0.259640 0.215674 0.233552 0.242535 0.233395 0.247327 0.248507 0.321634 0.287646 0.287634 0.284559 0.322037 0.290152 0.249962 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 S F O O O O O N N C C C C C C C C C C C C C C C C 1.084953 -0.343581 -0.241324 -0.481533 -0.472611 -0.206763 -0.207188 -0.148570 0.027523 0.103750 -0.127906 -0.075644 0.510952 0.228753 -0.109918 -0.152692 0.528653 -0.075862 -0.069043 -0.170663 0.367508 -0.050616 -0.017725 0.035510 0.064037 0.00000 -1.01116756e+00 3.22653121e+00 6.93639750e-02 2.74750724e+02 1.14901524e+01 2.74448295e+02 -1.25593629e+01 -6.26967616e+00 1.71606545e+02 -9.0248 -6.3353 -0.0015 -0.0012 0.0007 2.7768 5.8447 7.6484 15.9826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.3432 7.0778 15.9073 17.2460 37.8426 49.3913 59.9143 66.7862 94.3056 100.6478 107.1031 132.7493 159.0454 188.8063 205.0817 218.4080 227.6170 240.6562 249.2803 266.6929 305.6214 316.6468 321.2472 345.1170 359.0223 402.7651 408.6763 418.8615 433.0988 443.3671 504.6476 518.4117 535.0949 545.2988 575.1053 598.7836 610.1960 627.3037 653.0588 657.9492 670.3205 682.6419 722.5186 729.4600 745.9286 790.1122 801.0620 807.1563 837.6151 850.4308 852.7128 859.5972 882.1718 884.0652 934.1372 949.1421 971.2252 978.3427 988.0718 994.7681 995.0080 1005.7023 1010.3973 1031.2951 1064.0684 1079.1895 1092.0494 1093.7077 1108.4479 1137.6262 1167.8694 1179.8826 1181.0815 1204.2153 1220.0320 1222.1850 1252.1121 1270.9136 1297.5400 1300.8480 1319.4023 1325.0789 1357.5611 1366.4814 1369.3353 1400.6462 1418.8482 1424.2002 1443.6622 1468.1251 1472.0216 1475.3268 1481.5751 1498.6420 1571.5853 1595.7168 1607.1418 1617.3098 1631.0388 2970.4494 2984.9192 2999.1430 3028.2487 3042.9408 3072.3903 3135.7766 3138.3753 3138.4270 3157.9731 3178.8043 3180.8542 3183.1840 3197.2013 3526.6792 7.5958 9.3016 8.2988 6.4827 5.1291 8.3178 7.2460 7.1773 7.3294 5.2510 4.7327 4.8514 3.5237 8.8301 7.1619 6.4758 3.9489 7.0775 6.3523 4.6374 10.0477 10.6656 5.0898 4.9333 2.7685 6.4038 2.9085 4.0267 7.5401 4.1485 5.8830 3.6797 5.0970 5.6173 5.9787 4.0478 4.3306 6.8975 6.3682 1.2990 4.4158 2.3496 2.5371 4.2962 5.9206 2.5189 1.3175 4.4114 4.5217 1.6054 1.2644 10.5828 2.0783 1.5404 1.3570 4.9422 5.3636 2.4116 1.3820 12.5652 1.4049 2.9108 1.3357 1.9464 2.4542 2.6062 1.5586 3.2694 1.3571 1.3935 1.5560 1.1102 1.3268 2.1375 1.6442 5.5170 1.6657 1.2728 1.3171 1.4631 1.4388 1.4024 1.7086 6.6709 2.9292 7.9527 3.2263 3.9463 1.0982 1.1457 1.1145 2.5627 2.2224 2.2539 5.4242 7.6221 6.3163 6.1126 5.0340 1.0603 1.0600 1.0641 1.0980 1.0999 1.1020 1.0904 1.0924 1.0909 1.0887 1.0960 1.0942 1.0953 1.0960 1.0767 0.0000 0.0003 0.0012 0.0011 0.0043 0.0120 0.0153 0.0189 0.0384 0.0313 0.0320 0.0504 0.0525 0.1855 0.1775 0.1820 0.1205 0.2415 0.2326 0.1943 0.5529 0.6301 0.3095 0.3462 0.2102 0.6121 0.2862 0.4162 0.8333 0.4805 0.8827 0.5827 0.8599 0.9841 1.1651 0.8551 0.9500 1.5992 1.6002 0.3313 1.1690 0.6451 0.7803 1.3469 1.9409 0.9265 0.4981 1.6933 1.8691 0.6841 0.5417 4.6072 0.9529 0.7093 0.6977 2.6232 2.9809 1.3600 0.7949 7.3259 0.8195 1.7346 0.8035 1.2197 1.6372 1.7884 1.0951 2.3042 0.9824 1.0626 1.2504 0.9106 1.0905 1.8262 1.4419 4.8555 1.5386 1.2112 1.3065 1.4588 1.4757 1.4508 1.8553 7.3391 3.2361 9.1922 3.8267 4.7161 1.3486 1.4549 1.4228 3.2864 2.8742 2.9824 7.8934 11.4350 9.6122 9.4202 7.8902 5.5120 5.5646 5.6394 5.9323 6.0007 6.1290 6.3171 6.3394 6.3308 6.3970 6.5253 6.5230 6.5388 6.6010 7.8902 0.3589 0.4246 0.1658 0.0765 1.0206 6.3060 6.0815 0.0348 1.3814 0.9428 3.9561 3.9163 0.7862 3.0588 7.2162 5.5378 1.5423 3.2022 2.8176 0.2087 10.4550 5.2997 6.3020 4.5499 2.2078 6.4206 0.0526 0.1605 43.4480 38.6251 4.1095 20.2171 57.4729 56.8288 30.9315 4.1927 0.8075 0.3348 9.9820 72.0660 28.9743 18.1585 6.4306 7.3451 5.0519 20.9255 54.0190 11.0308 7.1740 16.7571 2.8921 75.5211 56.5804 39.3087 3.1984 1.4063 5.7440 1.6871 2.7361 80.3127 1.6827 2.8008 3.1568 11.0711 5.4455 3.5560 17.5227 15.4464 22.9680 41.0819 46.6085 5.1081 67.7188 22.8562 24.9602 269.5827 26.1523 6.1324 22.8578 29.9766 63.2953 3.2994 27.9017 92.7706 134.3672 0.8578 48.4369 36.4219 8.2897 21.3354 13.9342 94.4647 12.6399 420.2321 124.7409 2.2003 62.0100 67.7772 103.3043 7.5985 27.6927 14.6915 7.1812 20.3306 31.4045 11.9104 6.5537 10.1577 6.8670 9.2200 0.1034 4.1928 9.1779 14.5412 16 9 8 8 8 8 8 7 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 0.09 0.03 0.07 0.12 0.14 0.06 -0.02 -0.08 -0.12 0.12 0.00 0.16 0.08 0.01 0.05 -0.22 0.14 -0.10 -0.08 -0.03 -0.12 0.03 -0.06 -0.05 -0.13 0.05 -0.08 -0.01 -0.03 0.09 0.02 -0.04 0.17 0.02 -0.09 -0.03 -0.02 -0.02 0.10 0.00 -0.07 -0.07 -0.12 0.08 0.08 0.04 -0.10 0.06 0.02 -0.04 -0.06 -0.15 0.11 0.02 0.00 -0.08 0.00 0.05 -0.02 0.00 -0.09 0.03 -0.02 0.05 0.00 -0.01 -0.01 -0.04 -0.13 0.03 0.00 -0.07 0.00 -0.02 -0.13 -0.08 0.04 0.07 0.00 -0.04 0.13 0.09 -0.12 0.19 0.00 0.01 0.26 0.07 -0.17 0.00 0.01 -0.08 -0.09 -0.16 0.15 0.11 0.11 -0.18 0.08 0.05 -0.06 -0.01 -0.23 0.18 0.00 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