Gaussian 09 GINC-KIMIK2028 CBGUSER 000271717 EM64L-G09RevD.01 15-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 266.19009999999986 0 1 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,14,15,6,8,9,16,7,21,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:38OO1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s9;s9;s8;s8;s10;s11;s1s14s15;s12;s13;s17s18;s1;s2s4s5;s6;s6;s10;s11;s12;s13;s14;s15;s17;s18;s19;s4;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24319.inp" -scrdir="/scratch/" chk=000271717.chk nprocshared=4 mem=7GB #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 000271717 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 16 16 14 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 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 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 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 (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 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 20 16 20 21 4 7 21 33 21 37 38 7 8 22 23 9 12 13 10 11 14 24 15 25 17 26 18 27 16 28 16 29 19 30 19 31 32 34 35 36 1.3747 1.4488 1.2103 1.3749 1.3037 1.434 1.0291 1.423 1.0154 1.008 1.5129 1.5062 1.1165 1.1105 1.4837 1.402 1.4041 1.4084 1.3999 1.3878 1.0915 1.3979 1.0935 1.3984 1.0881 1.3959 1.0916 1.4129 1.088 1.4005 1.0847 1.3977 1.0886 1.3997 1.0889 1.0876 1.0935 1.0983 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 3 3 21 21 21 37 7 7 7 8 8 22 3 3 6 6 6 12 7 7 10 9 9 14 9 9 15 8 8 17 8 8 18 10 10 16 11 11 16 1 1 14 12 12 19 13 13 19 17 17 18 1 1 1 34 34 35 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 20 7 21 33 33 37 38 38 8 22 23 22 23 23 6 9 9 12 13 13 10 11 11 14 24 24 15 25 25 17 26 26 18 27 27 16 28 28 16 29 29 14 15 15 19 30 30 19 31 31 18 32 32 34 35 36 35 36 36 4 5 5 118.0095 120.6631 116.058 120.6257 119.8401 114.8726 120.7034 113.1372 110.958 110.3563 109.0574 109.4269 111.5654 105.335 116.2387 126.9876 116.7735 120.4907 119.7477 119.761 119.7315 120.1724 120.0929 120.364 119.725 119.9101 120.5791 119.6939 119.7265 119.9451 120.2253 119.8296 120.0153 119.6445 120.3401 118.6754 121.8734 119.45 118.4722 119.849 121.6778 112.5396 125.6473 121.8128 120.2508 119.765 119.9841 120.2004 119.8337 119.9657 119.8267 120.1328 120.0403 110.3445 101.6972 110.3489 111.0018 112.0328 110.9613 126.2525 121.3514 112.3803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 7 7 4 4 3 3 33 33 37 37 38 38 8 8 22 22 23 23 7 7 22 22 23 23 3 3 6 6 6 6 13 13 6 6 12 12 7 7 11 11 7 7 10 10 9 9 24 24 9 9 25 25 8 8 26 26 8 8 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 20 20 20 4 4 7 7 21 21 21 21 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 14 15 34 35 36 21 33 6 9 2 5 2 5 2 4 2 4 3 9 3 9 3 9 12 13 12 13 12 13 10 11 10 11 17 26 17 26 18 27 18 27 14 24 14 24 15 25 15 25 16 28 16 28 16 29 16 29 19 30 19 30 19 31 19 31 1 15 1 15 1 14 1 14 18 32 18 32 17 32 17 32 -179.0554 1.1231 -62.6362 179.5164 61.7138 166.293 7.3619 176.2369 -3.6041 -0.464 -179.0265 158.6426 -19.9199 12.1829 -169.1745 153.3539 -28.0035 -100.2722 79.5855 21.1947 -158.9476 136.4471 -43.6952 -111.4134 68.8695 126.576 -53.1411 10.413 -169.3042 -75.2292 105.4273 104.9306 -74.4129 -179.4114 0.537 0.3057 -179.7459 179.4863 -0.6132 -0.233 179.6676 179.9995 -0.3333 -0.6564 179.0108 -179.9402 0.3265 0.7187 -179.0146 0.2859 179.8875 -179.3807 0.2209 -0.407 179.9548 179.3262 -0.3119 -0.1915 179.698 179.8598 -0.2507 0.0452 -179.8096 -179.8547 0.2905 -179.8062 0.0231 0.5823 -179.5884 179.8418 0.0359 -0.5269 179.6671 0.0032 179.8455 -179.8861 -0.0437 0.0701 -179.7724 179.9247 0.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11190 LenP2D= 35523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00163 0.00498 0.00775 0.00991 0.01048 0.01364 0.01415 0.01495 0.01631 0.01776 0.01948 0.02016 0.02024 0.02049 0.02069 0.02080 0.02084 0.02095 0.02098 0.02102 0.02104 0.02109 0.02115 0.02116 0.02124 0.02129 0.02177 0.02344 0.05048 0.05517 0.06196 0.06767 0.09954 0.10051 0.10608 0.13360 0.15584 0.15880 0.15935 0.15989 0.15997 0.16000 0.16000 0.16002 0.16002 0.16005 0.16015 0.16023 0.16075 0.16200 0.16561 0.21117 0.22001 0.22047 0.22061 0.22259 0.22989 0.23239 0.23759 0.24003 0.24754 0.24900 0.24979 0.25647 0.26206 0.26418 0.29520 0.31133 0.31918 0.32279 0.32562 0.33881 0.34229 0.34394 0.34534 0.34595 0.34672 0.34692 0.34948 0.35003 0.35046 0.35087 0.35302 0.35617 0.38613 0.39591 0.40628 0.41174 0.41444 0.41636 0.41686 0.42405 0.43156 0.44048 0.45137 0.45217 0.45347 0.45655 0.45876 0.46074 0.46418 0.47171 0.49923 0.52177 0.52927 0.73206 0.89139 RFO step: Lambda=-4.70559908D-09. 1 2 0.00060874 0.00000012 0.00000008 0.00000004 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 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 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 2.64667 2.77090 2.37511 2.61858 2.50118 2.67507 1.94641 2.64347 1.92092 1.92375 2.88312 2.89519 2.08969 2.08939 2.83330 2.67856 2.68271 2.69956 2.68154 2.65529 2.07200 2.66940 2.06804 2.67349 2.07365 2.66857 2.07219 2.68092 2.06787 2.67840 2.06755 2.67136 2.07147 2.67534 2.07128 2.07093 2.09235 2.07788 2.09209 2.05281 2.07375 2.08458 2.09717 2.09942 2.03249 2.17138 2.07926 1.98958 1.85834 1.91156 1.90496 1.91209 1.88397 2.00383 2.18730 2.09196 2.11358 2.09647 2.07299 2.09687 2.12804 2.05786 2.11668 2.08555 2.08012 2.11914 2.08558 2.07842 2.10751 2.08423 2.09143 2.10464 2.07809 2.10044 2.09224 2.11971 2.07115 2.08826 2.08081 2.11411 2.01279 2.17825 2.09214 2.09595 2.09202 2.09521 2.09916 2.09047 2.09355 2.08612 2.09848 2.09858 1.94234 1.83415 1.94168 1.91511 1.91387 1.91524 2.18090 2.14392 1.95833 -3.12430 0.01352 -1.07700 3.13445 1.06289 -3.13290 -0.05926 3.07988 -0.07590 -0.05359 3.09580 -3.12713 0.02226 -0.00287 3.13111 3.12742 -0.02178 -1.76739 1.38754 0.33395 -2.79430 2.36675 -0.76150 -2.15736 1.00344 2.05080 -1.07158 -0.00860 -3.13099 -0.95614 2.21722 2.17060 -0.93922 -3.12109 0.01534 0.00155 3.13798 3.12194 -0.01373 -0.00090 -3.13656 -3.11516 -0.01786 -0.00408 3.09322 3.11997 -0.03074 0.00947 -3.14124 -0.00500 3.12206 -3.10243 0.02462 -0.00572 3.13647 -3.13823 0.00396 -0.00214 3.13653 -3.13855 0.00012 0.00083 -3.13530 3.13642 0.00029 -3.13627 0.00889 0.01946 -3.11857 -3.14128 -0.00361 -0.00029 3.13737 0.00204 3.13900 -3.13663 0.00033 -0.00139 -3.13835 3.13474 -0.00222 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 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 0.00001 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 -0.00001 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 0.00001 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 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 -0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 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0.00006 0.00007 0.00001 0.00002 -0.00011 -0.00015 -0.00027 -0.00030 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00003 0.00003 0.00006 -0.00004 -0.00002 -0.00007 -0.00006 0.00003 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00007 0.00004 -0.00004 -0.00005 0.00004 -0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.64667 2.77091 2.37512 2.61852 2.50120 2.67509 1.94642 2.64343 1.92089 1.92373 2.88312 2.89518 2.08968 2.08939 2.83329 2.67854 2.68272 2.69959 2.68151 2.65526 2.07200 2.66941 2.06804 2.67348 2.07365 2.66856 2.07219 2.68093 2.06787 2.67838 2.06755 2.67135 2.07147 2.67534 2.07128 2.07093 2.09234 2.07787 2.09208 2.05280 2.07379 2.08457 2.09716 2.09942 2.03251 2.17132 2.07929 1.98957 1.85831 1.91156 1.90497 1.91208 1.88401 2.00382 2.18726 2.09202 2.11359 2.09647 2.07297 2.09680 2.12813 2.05784 2.11668 2.08553 2.08014 2.11916 2.08561 2.07838 2.10752 2.08423 2.09143 2.10466 2.07808 2.10043 2.09225 2.11970 2.07114 2.08826 2.08077 2.11415 2.01278 2.17828 2.09212 2.09595 2.09201 2.09522 2.09916 2.09047 2.09355 2.08611 2.09848 2.09859 1.94233 1.83414 1.94167 1.91512 1.91386 1.91526 2.18087 2.14394 1.95835 -3.12424 0.01367 -1.07706 3.13438 1.06280 -3.13270 -0.05931 3.08001 -0.07591 -0.05317 3.09622 -3.12646 0.02292 -0.00238 3.13161 3.12708 -0.02211 -1.76803 1.38704 0.33330 -2.79480 2.36613 -0.76198 -2.15733 1.00347 2.05087 -1.07152 -0.00859 -3.13097 -0.95626 2.21708 2.17034 -0.93952 -3.12110 0.01535 0.00154 3.13798 3.12193 -0.01371 -0.00089 -3.13654 -3.11516 -0.01783 -0.00405 3.09328 3.11994 -0.03076 0.00940 -3.14129 -0.00496 3.12206 -3.10243 0.02460 -0.00568 3.13649 -3.13821 0.00396 -0.00213 3.13654 -3.13856 0.00011 0.00084 -3.13529 3.13641 0.00027 -3.13626 0.00882 0.01950 -3.11861 -3.14134 -0.00358 -0.00033 3.13742 0.00204 3.13899 -3.13662 0.00032 -0.00140 -3.13835 3.13472 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001907 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127936e-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 1 1 2 3 3 4 4 5 5 5 6 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 20 16 20 21 4 7 21 33 21 37 38 7 8 22 23 9 12 13 10 11 14 24 15 25 17 26 18 27 16 28 16 29 19 30 19 31 32 34 35 36 1.4006 1.4663 1.2569 1.3857 1.3236 1.4156 1.03 1.3989 1.0165 1.018 1.5257 1.5321 1.1058 1.1057 1.4993 1.4174 1.4196 1.4285 1.419 1.4051 1.0965 1.4126 1.0944 1.4147 1.0973 1.4121 1.0966 1.4187 1.0943 1.4173 1.0941 1.4136 1.0962 1.4157 1.0961 1.0959 1.1072 1.0996 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 3 3 21 21 21 37 7 7 7 8 8 22 3 3 6 6 6 12 7 7 10 9 9 14 9 9 15 8 8 17 8 8 18 10 10 16 11 11 16 1 1 14 12 12 19 13 13 19 17 17 18 1 1 1 34 34 35 2 2 4 1 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 20 7 21 33 33 37 38 38 8 22 23 22 23 23 6 9 9 12 13 13 10 11 11 14 24 24 15 25 25 17 26 26 18 27 27 16 28 28 16 29 29 14 15 15 19 30 30 19 31 31 18 32 32 34 35 36 35 36 36 4 5 5 117.6176 118.8172 119.4375 120.1591 120.288 116.4531 124.4109 119.1329 113.9943 106.4749 109.5245 109.1461 109.5549 107.9435 114.811 125.3233 119.8607 121.0989 120.1186 118.7735 120.1418 121.9276 117.9066 121.2768 119.4933 119.182 121.4179 119.4952 119.0848 120.7514 119.4176 119.8303 120.5872 119.0657 120.3462 119.8764 121.4502 118.6683 119.6484 119.2217 121.1299 115.3245 124.8045 119.8707 120.0892 119.8639 120.0467 120.273 119.7748 119.9514 119.5257 120.2338 120.24 111.2878 105.0888 111.2502 109.7275 109.6564 109.7351 124.9563 122.8378 112.2043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 16 7 7 4 4 3 3 33 33 37 37 38 38 8 8 22 22 23 23 7 7 22 22 23 23 3 3 6 6 6 6 13 13 6 6 12 12 7 7 11 11 7 7 10 10 9 9 24 24 9 9 25 25 8 8 26 26 8 8 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 20 20 20 4 4 7 7 21 21 21 21 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 14 15 34 35 36 21 33 6 9 2 5 2 5 2 4 2 4 3 9 3 9 3 9 12 13 12 13 12 13 10 11 10 11 17 26 17 26 18 27 18 27 14 24 14 24 15 25 15 25 16 28 16 28 16 29 16 29 19 30 19 30 19 31 19 31 1 15 1 15 1 14 1 14 18 32 18 32 17 32 17 -179.0095 0.7747 -61.7077 179.5906 60.8993 -179.5018 -3.3954 176.4642 -4.3485 -3.0703 177.3765 -179.1716 1.2752 -0.1647 179.3995 179.1881 -1.2477 -101.2642 79.5004 19.1339 -160.1014 135.6045 -43.6308 -123.6076 57.4927 117.5024 -61.3973 -0.4929 -179.3926 -54.7829 127.0376 124.3664 -53.8131 -178.8254 0.8788 0.0888 179.793 178.8737 -0.7868 -0.0514 -179.7119 -178.4855 -1.0231 -0.234 177.2284 178.7612 -1.7612 0.5428 -179.9797 -0.2862 178.8807 -177.7564 1.4106 -0.3277 179.7063 -179.8074 0.2267 -0.1226 179.7099 -179.8256 0.007 0.0478 -179.6397 179.7039 0.0164 -179.695 0.5093 1.1149 -178.6808 -179.9821 -0.2071 -0.0169 179.7582 0.1167 179.8512 -179.7155 0.0189 -0.0798 -179.8143 179.6071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,14,15,6,8,9,16,7,21,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:38OO1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s9;s9;s8;s8;s10;s11;s1s14s15;s12;s13;s17s18;s1;s2s4s5;s6;s6;s10;s11;s12;s13;s14;s15;s17;s18;s19;s4;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.591495 0.000000 6.490422 2.765870 0.000000 6.316640 2.360904 1.374883 0.000000 7.703808 2.298220 3.628003 2.373910 0.000000 6.462115 4.935147 2.394227 3.686679 6.012247 0.000000 5.629106 4.050362 1.303657 2.327662 4.691720 1.512894 0.000000 6.806986 5.796820 3.292228 4.473423 6.780467 1.506213 2.487502 0.000000 4.146316 5.050702 2.495651 2.898440 5.081286 2.551954 1.483689 3.233856 0.000000 3.602319 5.426793 3.275767 3.399906 5.230329 3.517352 2.501483 4.470322 1.408365 0.000000 3.705259 6.020288 3.471287 3.759502 5.830352 3.261963 2.499748 3.315910 1.399866 2.433140 0.000000 6.632940 7.144915 4.531096 5.633622 7.974046 2.525293 3.508884 1.401969 3.781533 4.915616 3.511382 0.000000 7.690648 5.548304 3.457702 4.508147 6.600168 2.517740 3.125739 1.404128 4.049810 5.388405 4.013072 2.427220 0.000000 2.318419 6.624531 4.573784 4.504954 6.069378 4.721659 3.778559 5.476793 2.426028 1.387831 2.811868 5.661947 6.424898 0.000000 2.468796 7.131701 4.726401 4.792561 6.604216 4.542581 3.787082 4.583081 2.429988 2.817263 1.397914 4.492172 5.321659 2.458435 0.000000 1.374651 7.376505 5.153082 5.083800 6.695057 5.123115 4.261537 5.504058 2.777852 2.409213 2.404609 5.464262 6.377902 1.412927 1.400477 0.000000 7.381441 8.097898 5.592570 6.611849 8.871775 3.808186 4.687199 2.424541 4.904528 6.111237 4.333142 1.398424 2.797023 6.736064 5.166249 6.309407 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1.17438 0.81415 0.75453 0.52317 0.83730 0.92206 0.86316 0.17859 0.01506 0.17008 1.17432 0.81428 0.75166 0.68155 0.98018 0.87008 0.80225 0.22516 0.13801 0.10256 1.17449 0.81450 0.79929 0.12051 0.83153 0.85208 0.81378 0.09258 0.12452 0.12000 0.50279 0.24395 0.51053 0.27412 0.51697 0.21950 0.51409 0.21724 0.52014 0.23333 0.51526 0.21443 0.51349 0.22435 0.51872 0.22835 0.52012 0.25153 0.51945 0.25062 0.51992 0.24934 0.49021 0.21013 0.51706 0.25954 0.51372 0.23946 0.51673 0.25769 0.49364 0.18054 0.50295 0.20566 4.1079 3.2665 -4.4817 6.9015 -120.5806 -118.0744 -116.1750 -7.3561 -0.9779 8.6826 -2.3040 0.2023 2.1017 -7.3561 -0.9779 8.6826 -5.2053 27.5463 -13.0162 65.3341 32.3663 -54.7805 10.0392 17.9279 -100.7065 -20.6042 -4797.1239 -3848.1156 -817.2199 123.4930 36.5350 -277.4349 672.6265 35.1436 344.6060 -1465.2951 -820.8053 -850.0456 -3.4503 -18.7895 -14.1861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,14,15,6,8,9,16,7,21,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:38OO1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s9;s9;s8;s8;s10;s11;s1s14s15;s12;s13;s17s18;s1;s2s4s5;s6;s6;s10;s11;s12;s13;s14;s15;s17;s18;s19;s4;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.686406 0.000000 6.596024 2.822901 0.000000 6.341923 2.371146 1.385692 0.000000 7.550540 2.333087 3.626061 2.336106 0.000000 6.648671 5.037983 2.402973 3.697842 6.008704 0.000000 5.748875 4.143940 1.323567 2.332395 4.666499 1.525683 0.000000 7.076539 5.839225 3.372168 4.564969 6.782721 1.532067 2.564365 0.000000 4.250834 5.106913 2.508896 2.859895 4.966422 2.617921 1.499318 3.371740 0.000000 3.682091 5.332596 3.169470 3.078798 4.801783 3.739043 2.537657 4.728713 1.428543 0.000000 3.762111 6.228128 3.643321 3.985544 5.958428 3.221153 2.551829 3.376402 1.419009 2.439638 0.000000 7.203033 7.245165 4.688856 5.843735 8.091329 2.568984 3.689120 1.417432 4.121997 5.437663 3.746826 0.000000 7.771193 5.481364 3.501008 4.531126 6.488887 2.558385 3.133425 1.419628 4.044224 5.425962 4.015640 2.441643 0.000000 2.382021 6.558395 4.526188 4.273408 5.660403 4.935272 3.835341 5.752075 2.469685 1.405121 2.822689 6.241884 6.473425 0.000000 2.497298 7.312709 4.876908 4.973310 6.675649 4.561281 3.851224 4.704527 2.469564 2.824558 1.412583 4.838998 5.345640 2.454472 0.000000 1.400555 7.455674 5.234518 5.090838 6.542744 5.275108 4.352467 5.746325 2.853492 2.443971 2.446439 5.994208 6.443174 1.418683 1.417346 0.000000 7.991803 8.167027 5.777664 6.857792 8.993486 3.871190 4.878116 2.461973 5.244231 6.609286 4.622593 1.414749 2.824292 7.312392 5.576638 6.871423 0.000000 8.505527 6.647616 4.858956 5.775709 7.579545 3.860822 4.468734 2.459616 5.180011 6.596526 4.840305 2.820603 1.412149 7.508300 6.019405 7.264136 2.444412 0.000000 8.610780 7.912453 5.851882 6.832748 8.770878 4.380120 5.198489 2.848222 5.698248 7.121397 5.108678 2.450541 2.452375 7.888972 6.127163 7.461971 1.413622 1.415727 0.000000 1.466297 9.759087 7.569573 7.397693 8.646056 7.377773 6.632823 7.534220 5.157723 4.895159 4.304173 7.448055 8.178470 3.726209 2.892494 2.452667 8.014678 8.696224 8.622343 0.000000 7.554978 1.256855 2.419119 1.415584 1.398866 4.817256 3.622013 5.638682 4.275108 4.370378 5.371927 6.995748 5.379838 5.492955 6.325876 6.376877 7.943397 6.560358 7.758975 8.637001 0.000000 7.612712 4.626523 2.428000 3.810085 5.991190 1.105817 2.123078 2.163647 3.477712 4.431347 4.262614 3.261270 2.857965 5.732007 5.609873 6.232908 4.471466 4.182968 4.845178 8.417896 4.677140 0.000000 6.396602 5.881073 3.213081 4.415708 6.738969 1.105658 2.162808 2.168795 2.791731 3.708160 3.319411 2.639886 3.462322 4.767895 4.479329 5.094227 4.052213 4.627859 4.867896 7.125948 5.603600 1.788480 0.000000 4.544456 4.827955 3.021940 2.837738 4.400181 3.949337 2.742728 5.171898 2.187517 1.096455 3.435709 6.014593 5.847073 2.163095 3.920416 3.433165 7.267537 7.126198 7.758155 5.853553 3.944850 4.395253 3.933863 0.000000 4.656271 6.445079 3.851080 4.394226 6.418642 3.049699 2.769481 2.706341 2.177236 3.435707 1.094360 2.948556 3.234908 3.917016 2.167009 3.433309 3.637029 3.870100 4.049227 4.953782 5.719429 4.104022 3.289142 4.346859 0.000000 6.948553 7.749178 5.067194 6.228222 8.540314 2.770770 3.931520 2.177422 4.182486 5.336926 3.836289 1.097327 3.436430 6.044475 4.771776 5.807709 2.179476 3.917925 3.443272 7.210629 7.454682 3.502914 2.378296 5.901897 3.251770 0.000000 7.959936 4.482780 2.887373 3.812502 5.599474 2.745776 2.945108 2.174927 4.039890 5.310247 4.289196 3.432943 1.096556 6.458393 5.649167 6.603923 3.920828 2.182036 3.447618 8.500104 4.469172 2.799419 3.811611 5.588429 3.701854 4.338803 0.000000 2.561141 7.022177 5.269698 4.868903 5.944244 5.843756 4.721519 6.770786 3.468029 2.185469 3.916633 7.272662 7.504042 1.094269 3.436855 2.167855 8.376477 8.575458 8.975281 4.024240 5.940792 6.555332 5.620623 2.510900 5.010890 7.015347 7.431231 0.000000 2.790556 8.205027 5.768616 5.903097 7.557770 5.253006 4.718910 5.114271 3.450735 3.918528 2.168283 5.014271 5.685174 3.453760 1.094100 2.193013 5.504795 6.120587 6.040469 2.591344 7.232383 6.338231 5.164899 5.014360 2.478689 4.968985 6.118265 4.348612 0.000000 8.337460 9.230554 6.771627 7.848315 10.011222 4.746486 5.787524 3.451731 6.009025 7.313139 5.262816 2.178886 3.920451 7.889036 6.031361 7.329402 1.096175 3.439786 2.179837 8.216701 8.979788 5.370548 4.732631 8.019237 4.312907 2.506427 5.016973 8.933806 5.816283 0.000000 9.199366 6.722635 5.338228 6.108210 7.653923 4.732854 5.168223 3.449645 5.911315 7.294964 5.602171 3.916661 2.175505 8.212196 6.748108 7.976806 3.438711 1.096076 2.180627 9.370666 6.707400 4.941035 5.594602 7.792720 4.661513 5.013978 2.510464 9.265944 6.825462 4.347443 0.000000 9.368809 8.825737 6.882572 7.807803 9.651882 5.475967 6.262651 3.944106 6.702854 8.122036 6.008224 3.444855 3.445713 8.820715 6.915610 8.292102 2.181606 2.183570 1.095888 9.245728 8.686625 5.917931 5.943725 8.797453 4.922215 4.349669 4.354067 9.913051 6.694848 2.514296 2.514878 0.000000 5.443411 3.276323 2.101227 1.029997 2.497005 4.064288 2.556063 4.862147 2.492531 2.486839 3.502099 6.011846 4.914867 3.480307 4.270826 4.260232 7.002642 6.082643 7.036739 6.509506 2.129671 4.415406 4.653953 2.448908 4.080652 6.336410 4.335525 4.066792 5.210310 7.936118 6.449986 7.988054 0.000000 2.134200 9.592642 7.504150 7.269065 8.413784 7.433332 6.637956 7.432836 5.213470 5.132352 4.232186 7.396486 7.899387 4.102800 2.880106 2.780053 7.829867 8.305053 8.274321 1.107222 8.459146 8.479652 7.332722 6.138095 4.747508 7.315592 8.195951 4.533592 2.382312 8.074976 8.881315 8.827500 6.366593 0.000000 2.049018 10.619097 8.525247 8.273383 9.371604 8.406516 7.627117 8.616104 6.135913 5.715070 5.369593 8.517992 9.272008 4.430621 3.964036 3.327253 9.083583 9.792825 9.706704 1.099565 9.465002 9.430705 8.115454 6.593139 6.049809 8.236607 9.573487 4.487438 3.685251 9.245455 10.456275 10.309719 7.349031 1.804684 0.000000 2.133630 10.084573 7.690664 7.716491 9.198907 7.146210 6.620612 7.211476 5.204969 5.119554 4.226422 6.932912 7.965946 4.088629 2.878447 2.773710 7.451328 8.420010 8.183560 1.107084 9.032710 8.216904 6.786920 6.111191 4.745734 6.598060 8.418111 4.509858 2.390313 7.533032 9.171964 8.780686 6.914323 1.810038 1.804656 0.000000 8.501592 2.537432 4.458887 3.259968 1.016505 6.859669 5.584854 7.618912 5.968632 5.789885 6.963587 8.961846 7.234749 6.631039 7.683220 7.532758 9.834254 8.286334 9.536485 9.599202 2.063243 6.737646 7.619776 5.323245 7.389832 9.444392 6.278413 6.849598 8.551574 10.873187 8.268961 10.389026 3.510641 9.345936 10.294514 10.182716 0.000000 6.802103 3.262971 3.936153 2.553008 1.018003 6.207477 4.755371 6.952019 4.740197 4.428480 5.621273 8.176216 6.732998 5.075705 6.148924 5.904067 9.067642 7.786925 8.897681 7.886270 2.145387 6.360825 6.861591 4.146555 6.180337 8.580320 5.943349 5.300664 7.008284 10.041744 7.904651 9.765950 2.280669 7.637281 8.556428 8.517639 1.754188 0.000000 0.2650481 0.2332668 0.1368831 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11108 LenP2D= 35207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.42D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 236 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -932.982526231427 -932.941384340402 0.041141891025 -933.234717371555 -0.293333031153 -933.194519982069 0.040197389486 -933.327651373172 -0.133131391103 -933.353000404130 -0.025349030958 -933.354150998335 -0.001150594204 -933.354581771213 -0.000430772878 -933.354597684601 -0.000015913388 -933.354385719842 0.000211964758 -933.354384704859 0.000001014983 -933.354386374106 -0.000001669247 -933.354386386590 -0.000000012484 -933.354386409128 -0.000000022538 -933.354386410632 -0.000000001504 -933.354386410754 -0.000000000122 -933.354386410780 -0.000000000026 -933.354386410797 -0.000000000017 -933.354386411 18 9.297136144786e+02 -5.296733409310e+03 1.873243497936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61618505e+00 1.28515973e+00 -1.76322002e+00 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 8 8 7 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 1 1 0.011677444 0.002790494 0.001145813 -0.049451708 -0.019956669 0.036367089 -0.010502906 -0.006647590 0.002699622 0.004985738 -0.012962577 0.003991180 -0.007625913 0.006861577 0.000202835 -0.003881502 -0.004627158 0.018918039 -0.003545533 0.004298957 0.006941443 0.002630634 0.001226525 0.008170502 -0.008903769 -0.008421057 -0.000718091 0.000647271 -0.007408826 0.007168451 -0.007378604 0.002029325 -0.006839160 0.001377603 0.003376039 0.001678719 -0.000615958 -0.008068465 0.000288372 0.000265384 0.001220237 -0.000390918 0.000984120 0.004028373 -0.004007348 0.007003242 -0.005224082 0.009625570 0.001104825 0.011250462 -0.001133203 -0.006247962 -0.005382383 -0.006712330 -0.005477911 0.005175989 -0.007247342 0.012074344 -0.000977602 0.006688426 0.051955347 0.015434664 -0.038770548 0.005746020 -0.001004981 -0.006219748 -0.000683839 0.000849286 -0.004258661 -0.000429408 -0.001849661 0.002501882 -0.000061778 -0.000619041 -0.000642521 0.003528120 0.001804415 0.004048928 0.000377494 -0.003075663 0.000932670 0.003716235 0.000689101 0.000793014 0.000396625 0.003601275 -0.004929794 0.000222029 0.005307561 -0.000600676 -0.003191532 -0.002272314 -0.002953345 -0.003030735 0.002938773 -0.003883861 0.001328858 -0.000143855 -0.002218259 -0.001724034 -0.000659248 -0.009094804 0.000217519 0.004836553 -0.006706548 -0.004242362 0.007389339 -0.003076069 -0.001801305 -0.004515323 0.006365197 0.008557907 0.008707555 -0.008124523 0.051955347 0.010162793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.369490772677 -933.369516319702 -0.000025547025 -933.369516066702 0.000000253000 -933.369516408207 -0.000000341504 -933.369516452895 -0.000000044688 -933.369516456944 -0.000000004050 -933.369516457024 -0.000000000080 -933.369516457071 -0.000000000047 -933.369516457100 -0.000000000029 -933.369516457 9 9.288007547696e+02 -5.255072145201e+03 1.852898313295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805908 -18.721009 -14.049972 -14.034115 -14.016772 -10.024608 -9.979283 -9.961946 -9.944289 -9.925654 -9.923231 -9.920542 -9.920142 -9.918049 -9.914900 -9.905962 -9.904611 -9.904239 -9.903547 -9.903028 -9.898874 -0.981623 -0.961432 -0.912177 -0.829625 -0.794420 -0.777973 -0.763113 -0.704198 -0.697274 -0.692616 -0.671390 -0.651576 -0.631841 -0.574589 -0.567540 -0.555515 -0.543098 -0.534576 -0.523426 -0.504521 -0.497545 -0.476197 -0.458754 -0.449669 -0.442284 -0.424491 -0.414575 -0.408380 -0.402950 -0.394387 -0.391512 -0.383668 -0.380777 -0.370232 -0.367426 -0.356028 -0.347906 -0.343602 -0.339442 -0.328005 -0.319097 -0.311607 -0.298669 -0.294321 -0.291627 -0.289203 -0.244049 -0.231064 -0.224728 -0.221557 -0.217716 -0.211220 -0.203467 -0.190689 -0.064598 -0.055325 -0.036759 -0.034075 -0.019744 0.023576 0.032284 0.036688 0.080012 0.083339 0.086249 0.094191 0.095440 0.101108 0.105201 0.117525 0.130046 0.131076 0.135218 0.138167 0.143636 0.148406 0.154699 0.155076 0.157947 0.163251 0.166877 0.171286 0.178234 0.184799 0.188757 0.194900 0.206626 0.219724 0.222709 0.234999 0.236344 0.246565 0.258734 0.267364 0.277655 0.278993 0.283764 0.286148 0.289280 0.295421 0.301401 0.302904 0.306462 0.321560 0.329444 0.338377 0.340971 0.346315 0.356736 0.361939 0.364036 0.367855 0.372292 0.376062 0.378819 0.382465 0.394248 0.395928 0.401351 0.409768 0.412548 0.417313 0.422223 0.424497 0.434382 0.437727 0.447242 0.454520 0.456993 0.466310 0.478377 0.481632 0.491422 0.501697 0.514916 0.519557 0.526357 0.536184 0.555742 0.568018 0.575212 0.595659 0.596323 0.606043 0.619041 0.621671 0.624543 0.643508 0.647728 0.662459 0.666465 0.685700 0.694350 0.718761 0.728774 0.751790 0.753255 0.774974 0.792325 0.794015 0.814640 0.817461 0.846411 0.866488 0.872010 0.887832 0.904938 0.909975 0.915006 0.926932 0.944524 0.955031 0.977108 0.982704 0.995711 1.011082 1.032719 1.035158 1.043297 1.053464 1.069857 1.081991 1.096206 1.110008 1.135042 1.160629 1.167599 1.175142 1.192028 1.199918 1.260702 1.279773 1.281831 1.336017 1.355800 1.371306 1.458466 1.486190 1.494745 1.510992 1.661711 1.776235 22.281866 22.348823 22.373172 22.500710 22.523043 22.539214 22.558636 22.563982 22.594954 22.638260 22.664744 22.683694 22.691617 22.704626 22.774666 22.782267 31.435783 31.448059 31.535089 41.545700 41.551809 29.116440 29.117864 22.045561 22.046555 22.046703 15.961295 15.957015 15.958299 15.954681 15.953961 15.954679 15.954358 15.954179 15.954390 15.955716 15.955935 15.955998 15.956115 15.954950 15.955394 15.954566 2.541390 2.229032 2.291614 2.108025 1.591087 1.529886 1.826524 1.716074 1.597150 1.630330 1.605810 1.661061 1.632026 1.665242 1.540088 1.692537 1.459453 1.581969 1.480647 1.485170 1.223780 1.657330 1.140563 1.504968 1.361442 1.167208 1.231653 1.304413 1.391272 1.269963 1.313436 1.397927 1.310783 1.195258 1.266583 1.403779 1.245596 2.361218 1.256471 1.462898 1.395476 1.266287 1.475217 1.374955 1.950467 1.577948 1.146209 1.763317 1.147919 1.976216 1.609733 1.540388 2.376314 1.803617 1.751462 1.374466 1.386243 1.452964 1.828323 2.319353 1.899402 1.435061 1.247638 1.286716 1.734684 1.581374 1.322787 1.387961 1.609423 1.290083 1.154109 1.208354 1.409028 1.307694 1.268139 1.412184 1.552982 1.562234 1.209345 1.876811 1.680502 1.845582 1.397722 1.502054 1.407643 1.403055 1.135684 1.095960 1.019200 1.357690 1.210916 1.413709 1.282585 1.571348 1.353058 1.641269 1.494623 1.314303 1.727906 1.427784 1.419398 1.494139 1.415074 1.732234 1.943507 1.823679 1.542860 1.653171 1.667411 1.875537 1.917508 1.984988 1.952814 1.468433 1.672483 1.659884 2.020424 2.013190 1.598785 2.065484 1.841095 1.946162 1.970251 2.075170 1.910136 2.021978 1.994313 2.443908 2.079227 2.094601 2.077494 1.893645 2.305141 2.137061 2.483422 2.051605 2.763739 2.826085 1.929290 2.036809 2.219119 2.436736 2.182184 2.615208 2.406271 2.405893 2.525340 2.292917 2.422636 2.167823 2.135718 2.048058 2.173842 2.463742 2.553877 2.550201 2.402880 2.753903 2.408076 2.652420 2.548551 2.655854 2.787315 2.779003 2.912255 2.703024 2.786414 2.919636 2.888444 2.898985 2.980984 2.923868 2.813439 2.986659 2.907486 2.871261 2.865562 2.684823 2.973892 2.963059 2.697008 2.720122 2.819795 2.735217 2.831225 2.688717 2.701820 2.745079 2.685926 2.681292 3.066628 2.789641 2.807943 3.205149 3.066939 2.914820 3.277679 3.216378 3.013856 3.618708 5.081680 5.371547 57.409878 57.400327 57.403396 57.391457 57.414051 57.410326 57.406193 57.408209 57.404357 57.398141 57.382389 57.392660 57.396759 57.397659 57.384132 57.381493 80.079765 80.083644 80.051597 105.841649 105.847419 9.288007547696D+02 PT5432.300S 2018-03-15T13:54:38.000+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 O O N 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 H H -0.256755 -0.208153 0.089209 -0.414051 -0.631139 -0.646931 -0.042729 0.480877 0.278402 -0.375848 -0.359395 -0.425663 -0.398926 -0.364041 -0.381482 0.325326 -0.237479 -0.229872 -0.252476 -0.540045 0.256715 0.253266 0.215354 0.263527 0.268675 0.246533 0.270308 0.262165 0.252937 0.228352 0.229928 0.230744 0.299657 0.223406 0.246826 0.225571 0.325821 0.291389 0.00000 -10.02461 -9.97928 -9.96195 -9.94429 -9.92565 -9.92323 -9.92054 -9.92014 -9.91805 -9.91490 -9.90596 -9.90461 -9.90424 -9.90355 -9.90303 -9.89887 -0.98162 -0.96143 -0.91218 -0.82963 -0.79442 -0.77797 -0.76311 -0.70420 -0.69727 -0.69262 -0.67139 -0.65158 -0.63184 -0.57459 -0.56754 -0.55551 -0.54310 -0.53458 -0.52343 -0.50452 -0.49754 -0.47620 -0.45875 -0.44967 -0.44228 -0.42449 -0.41458 -0.40838 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0.66246 0.66647 0.68570 0.69435 0.71876 0.72877 0.75179 0.75325 0.77497 0.79232 0.79402 0.81464 0.81746 0.84641 0.86649 0.87201 0.88783 0.90494 0.90998 0.91501 0.92693 0.94452 0.95503 0.97711 0.98270 0.99571 1.01108 1.03272 1.03516 1.04330 1.05346 1.06986 1.08199 1.09621 1.11001 1.13504 1.16063 1.16760 1.17514 1.19203 1.19992 1.26070 1.27977 1.28183 1.33602 1.35580 1.37131 1.45847 1.48619 1.49475 1.51099 1.66171 1.77624 22.28187 22.34882 22.37317 22.50071 22.52304 22.53921 22.55864 22.56398 22.59495 22.63826 22.66474 22.68369 22.69162 22.70463 22.77467 22.78227 31.43578 31.44806 31.53509 41.54570 41.55181 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80591 -18.72101 -14.04997 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85936 0.94577 0.90135 1.10385 1.14382 1.18108 0.32310 0.31805 0.35387 1.13253 0.85920 0.97671 0.83975 1.05812 1.24397 1.07930 0.28590 0.41014 0.36951 1.15995 0.83002 0.90434 0.79590 1.02698 0.93657 0.88943 0.18838 -0.00955 0.22556 1.15915 0.83117 0.82992 0.70911 1.01098 0.95040 1.13892 0.24205 0.14737 0.39404 1.15909 0.83139 0.82031 0.72143 1.02194 0.98208 1.14637 0.26771 0.23637 0.46456 1.17422 0.81409 0.72097 0.73371 0.88400 0.92388 0.88672 0.14168 0.19482 0.15914 1.17436 0.81399 0.75847 0.40361 0.88507 0.86198 0.81522 0.10228 -0.03787 0.20994 1.17443 0.81397 0.75785 0.39635 0.80833 0.91396 0.84736 0.08498 -0.22510 -0.04042 1.17432 0.81392 0.74603 0.46569 0.89981 0.86046 0.85257 -0.13552 0.02312 0.01468 1.17439 0.81401 0.74963 0.55608 0.90905 0.85607 0.84583 0.00397 0.25667 0.22595 1.17440 0.81391 0.75221 0.58733 0.94237 0.83374 0.82896 0.14204 0.14180 0.15646 1.17440 0.81405 0.75121 0.55042 0.82740 0.91641 0.86764 0.21206 0.10971 0.20821 1.17439 0.81403 0.75159 0.56454 0.81292 0.94813 0.85265 0.14405 0.22113 0.10159 1.17434 0.81409 0.74834 0.55276 0.94379 0.84346 0.83991 0.14485 0.14231 0.15679 1.17431 0.81409 0.74554 0.53560 0.90122 0.87301 0.86290 0.00702 0.22683 0.22372 1.17448 0.81402 0.77663 0.32544 0.80350 0.85926 0.86213 -0.00675 0.03206 0.04044 1.17442 0.81414 0.75482 0.52626 0.81283 0.93687 0.85289 0.13961 0.15098 0.06836 1.17442 0.81413 0.75541 0.52657 0.81832 0.91882 0.86497 0.18857 -0.00579 0.16700 1.17442 0.81417 0.75443 0.53798 0.82239 0.91480 0.86522 0.20209 0.00796 0.15576 1.17435 0.81432 0.74859 0.68862 0.98014 0.81354 0.84140 0.23324 0.11568 0.12771 1.17452 0.81457 0.79873 0.10298 0.84218 0.84520 0.79837 0.07337 0.12899 0.13086 0.50534 0.23989 0.51171 0.27176 0.51509 0.20793 0.51299 0.22339 0.51627 0.24885 0.51298 0.22046 0.51112 0.23289 0.51500 0.23955 0.51634 0.25871 0.51595 0.25756 0.51598 0.25703 0.49123 0.20806 0.51162 0.26547 0.51268 0.23889 0.51149 0.26384 0.48779 0.17014 0.49403 0.20366 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 O O N 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 H H -0.262570 -0.255108 0.052414 -0.413108 -0.651242 -0.633236 0.012949 0.468296 0.284932 -0.391633 -0.373224 -0.431494 -0.385022 -0.360642 -0.364234 0.318777 -0.231186 -0.222401 -0.249222 -0.537576 0.290236 0.254771 0.216537 0.276980 0.263610 0.234875 0.266557 0.255985 0.245447 0.224950 0.226489 0.226988 0.300712 0.222912 0.248430 0.224673 0.342074 0.302305 0.00000 2.02306446e+00 1.49532588e+00 -1.54758445e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1421 3.8007 -3.9336 7.5073 -119.9029 -116.3094 -119.6743 -13.8488 0.1875 5.7816 -1.2740 2.3195 -1.0455 -13.8488 0.1875 5.7816 6.7158 45.9724 -13.3025 100.3944 37.1513 -56.9203 3.3926 27.3118 -79.7330 -30.0508 -5263.0106 -3849.0771 -818.9932 155.4026 70.6234 -364.8313 619.4367 56.5760 379.0223 -1428.8303 -890.7495 -873.7622 -7.3346 -0.3547 20.2895 0 -933.3695165 5.109E-9 6.584E-6 -0.9471882,1.7244582,-0.7772699,-10.2962699,0.1393797,4.2984469 C01 [X(C16H17N3O2)] 2.0230645 1.4953259 -1.5475844 @ 0.000003757 -0.000008068 -0.000002209 -0.000014131 -0.000000336 0.000001939 0.000017651 -0.000018775 -0.000006473 -0.000015027 0.000011207 0.000016398 -0.000000165 -0.000008212 0.000018110 0.000002656 -0.000002788 0.000013302 0.000002305 0.000015689 -0.000000127 0.000001237 0.000006000 -0.000001854 -0.000014392 0.000006570 -0.000009206 0.000015017 0.000000200 0.000001035 0.000002517 -0.000009440 0.000005496 -0.000001705 -0.000002099 -0.000001444 -0.000003174 0.000005682 -0.000004434 -0.000009648 -0.000005812 -0.000001027 0.000010795 -0.000001504 -0.000001285 -0.000008561 0.000008910 -0.000003508 0.000000530 -0.000001038 -0.000000837 0.000002446 -0.000001135 0.000004568 0.000001728 0.000002689 0.000001988 0.000001649 0.000003031 -0.000005420 0.000024406 -0.000003930 -0.000010394 0.000000019 0.000001596 -0.000002559 0.000001350 0.000001448 -0.000001991 -0.000001234 -0.000000298 -0.000000887 0.000003209 0.000000779 -0.000002492 0.000000873 0.000000972 -0.000001148 -0.000001125 0.000001405 0.000002366 -0.000000163 -0.000001346 -0.000000788 -0.000003763 -0.000003099 -0.000000486 0.000002010 -0.000000117 -0.000000066 -0.000000339 0.000001708 0.000002492 0.000001084 0.000000254 0.000001743 -0.000004726 0.000001569 -0.000003543 -0.000000279 -0.000002671 -0.000000513 0.000000086 -0.000003974 -0.000002641 0.000000159 -0.000004709 -0.000003577 -0.000003846 0.000009266 -0.000000798 -0.000013207 0.000000378 0.000000271 266.19009999999986 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,14,15,6,8,9,16,7,21,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:38OO1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s9;s9;s8;s8;s10;s11;s1s14s15;s12;s13;s17s18;s1;s2s4s5;s6;s6;s10;s11;s12;s13;s14;s15;s17;s18;s19;s4;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271717 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,14,15,6,8,9,16,7,21,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:38OO1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s9;s9;s8;s8;s10;s11;s1s14s15;s12;s13;s17s18;s1;s2s4s5;s6;s6;s10;s11;s12;s13;s14;s15;s17;s18;s19;s4;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25201.inp" -scrdir="/scratch/" chk=000271717-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271717 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 16 16 14 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 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000094 0.000028 0.087695 0.028075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.066851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.0035559137 244 572 244 75 75 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 38 38 38 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 0 266.19009999999986 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,14,15,6,8,9,16,7,21,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:38OO1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s9;s9;s8;s8;s10;s11;s1s14s15;s12;s13;s17s18;s1;s2s4s5;s6;s6;s10;s11;s12;s13;s14;s15;s17;s18;s19;s4;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.686406 0.000000 6.596024 2.822901 0.000000 6.341923 2.371147 1.385692 0.000000 7.550540 2.333086 3.626061 2.336106 0.000000 6.648672 5.037983 2.402974 3.697842 6.008705 0.000000 5.748875 4.143940 1.323568 2.332395 4.666499 1.525684 0.000000 7.076539 5.839226 3.372168 4.564969 6.782721 1.532067 2.564365 0.000000 4.250834 5.106913 2.508896 2.859895 4.966423 2.617921 1.499317 3.371740 0.000000 3.682091 5.332596 3.169470 3.078797 4.801783 3.739044 2.537657 4.728714 1.428543 0.000000 3.762112 6.228129 3.643320 3.985544 5.958429 3.221153 2.551829 3.376402 1.419009 2.439638 0.000000 7.203033 7.245165 4.688856 5.843735 8.091329 2.568984 3.689119 1.417431 4.121997 5.437663 3.746825 0.000000 7.771194 5.481365 3.501008 4.531126 6.488887 2.558385 3.133425 1.419627 4.044224 5.425963 4.015640 2.441642 0.000000 2.382021 6.558395 4.526189 4.273408 5.660403 4.935273 3.835341 5.752075 2.469685 1.405121 2.822689 6.241884 6.473425 0.000000 2.497298 7.312709 4.876908 4.973310 6.675649 4.561282 3.851224 4.704526 2.469564 2.824559 1.412584 4.838998 5.345640 2.454472 0.000000 1.400555 7.455675 5.234519 5.090839 6.542745 5.275108 4.352467 5.746325 2.853493 2.443971 2.446440 5.994208 6.443175 1.418683 1.417347 0.000000 7.991803 8.167027 5.777664 6.857791 8.993486 3.871189 4.878116 2.461973 5.244231 6.609286 4.622592 1.414749 2.824292 7.312391 5.576637 6.871423 0.000000 8.505527 6.647617 4.858955 5.775708 7.579544 3.860822 4.468733 2.459615 5.180010 6.596526 4.840304 2.820603 1.412148 7.508299 6.019404 7.264136 2.444412 0.000000 8.610781 7.912453 5.851882 6.832747 8.770878 4.380120 5.198488 2.848222 5.698248 7.121398 5.108678 2.450541 2.452374 7.888972 6.127163 7.461972 1.413622 1.415727 0.000000 1.466296 9.759086 7.569573 7.397693 8.646056 7.377773 6.632822 7.534220 5.157723 4.895160 4.304173 7.448054 8.178470 3.726208 2.892494 2.452666 8.014677 8.696224 8.622343 0.000000 7.554978 1.256855 2.419119 1.415585 1.398866 4.817256 3.622013 5.638682 4.275109 4.370378 5.371928 6.995748 5.379839 5.492956 6.325877 6.376878 7.943397 6.560358 7.758975 8.637000 0.000000 7.612713 4.626523 2.428000 3.810085 5.991190 1.105817 2.123078 2.163648 3.477711 4.431347 4.262614 3.261270 2.857965 5.732007 5.609873 6.232908 4.471466 4.182968 4.845178 8.417896 4.677140 0.000000 6.396602 5.881073 3.213081 4.415707 6.738969 1.105658 2.162808 2.168795 2.791730 3.708160 3.319411 2.639886 3.462321 4.767895 4.479329 5.094227 4.052213 4.627859 4.867896 7.125948 5.603600 1.788480 0.000000 4.544456 4.827954 3.021940 2.837738 4.400181 3.949338 2.742728 5.171899 2.187517 1.096455 3.435709 6.014593 5.847073 2.163095 3.920417 3.433165 7.267536 7.126197 7.758155 5.853553 3.944850 4.395253 3.933863 0.000000 4.656271 6.445079 3.851080 4.394225 6.418642 3.049700 2.769480 2.706341 2.177236 3.435707 1.094359 2.948556 3.234908 3.917016 2.167008 3.433309 3.637029 3.870100 4.049228 4.953781 5.719429 4.104023 3.289142 4.346859 0.000000 6.948553 7.749178 5.067194 6.228221 8.540314 2.770770 3.931519 2.177421 4.182485 5.336927 3.836289 1.097327 3.436429 6.044475 4.771776 5.807709 2.179476 3.917924 3.443272 7.210629 7.454682 3.502914 2.378296 5.901897 3.251770 0.000000 7.959936 4.482781 2.887373 3.812502 5.599474 2.745777 2.945108 2.174927 4.039890 5.310247 4.289196 3.432943 1.096556 6.458393 5.649166 6.603924 3.920828 2.182035 3.447618 8.500103 4.469173 2.799419 3.811610 5.588429 3.701854 4.338802 0.000000 2.561142 7.022178 5.269698 4.868903 5.944244 5.843757 4.721519 6.770787 3.468030 2.185469 3.916634 7.272663 7.504043 1.094269 3.436856 2.167855 8.376477 8.575458 8.975282 4.024239 5.940793 6.555333 5.620624 2.510900 5.010890 7.015347 7.431231 0.000000 2.790556 8.205028 5.768617 5.903097 7.557771 5.253006 4.718910 5.114271 3.450735 3.918529 2.168284 5.014271 5.685175 3.453760 1.094100 2.193014 5.504794 6.120587 6.040469 2.591344 7.232384 6.338231 5.164899 5.014361 2.478689 4.968985 6.118265 4.348613 0.000000 8.337460 9.230555 6.771627 7.848315 10.011222 4.746486 5.787524 3.451730 6.009025 7.313139 5.262816 2.178886 3.920451 7.889036 6.031360 7.329402 1.096176 3.439786 2.179838 8.216701 8.979788 5.370548 4.732631 8.019237 4.312907 2.506427 5.016972 8.933806 5.816283 0.000000 9.199365 6.722636 5.338228 6.108210 7.653923 4.732855 5.168223 3.449645 5.911315 7.294964 5.602171 3.916661 2.175505 8.212195 6.748108 7.976806 3.438711 1.096077 2.180626 9.370666 6.707400 4.941035 5.594602 7.792720 4.661513 5.013978 2.510464 9.265944 6.825462 4.347443 0.000000 9.368809 8.825737 6.882571 7.807803 9.651882 5.475968 6.262650 3.944106 6.702854 8.122036 6.008224 3.444855 3.445713 8.820715 6.915610 8.292102 2.181606 2.183570 1.095888 9.245728 8.686626 5.917932 5.943725 8.797454 4.922216 4.349669 4.354067 9.913052 6.694849 2.514296 2.514878 0.000000 5.443410 3.276323 2.101227 1.029998 2.497006 4.064288 2.556063 4.862147 2.492531 2.486839 3.502099 6.011845 4.914867 3.480307 4.270826 4.260232 7.002641 6.082642 7.036738 6.509505 2.129672 4.415406 4.653953 2.448908 4.080651 6.336410 4.335525 4.066792 5.210310 7.936118 6.449985 7.988054 0.000000 2.134200 9.592642 7.504150 7.269065 8.413784 7.433332 6.637955 7.432836 5.213470 5.132352 4.232186 7.396486 7.899387 4.102799 2.880106 2.780053 7.829866 8.305053 8.274322 1.107222 8.459146 8.479652 7.332722 6.138095 4.747508 7.315592 8.195951 4.533592 2.382312 8.074976 8.881315 8.827501 6.366593 0.000000 2.049018 10.619098 8.525248 8.273383 9.371605 8.406516 7.627117 8.616105 6.135913 5.715071 5.369594 8.517993 9.272008 4.430621 3.964037 3.327253 9.083583 9.792825 9.706704 1.099565 9.465003 9.430705 8.115455 6.593139 6.049809 8.236608 9.573488 4.487439 3.685251 9.245455 10.456275 10.309719 7.349032 1.804684 0.000000 2.133630 10.084574 7.690664 7.716491 9.198908 7.146211 6.620612 7.211476 5.204970 5.119555 4.226423 6.932912 7.965947 4.088629 2.878447 2.773710 7.451328 8.420010 8.183560 1.107085 9.032711 8.216905 6.786920 6.111192 4.745735 6.598061 8.418112 4.509859 2.390313 7.533032 9.171964 8.780687 6.914323 1.810038 1.804656 0.000000 8.501591 2.537431 4.458887 3.259968 1.016504 6.859669 5.584854 7.618912 5.968632 5.789885 6.963586 8.961846 7.234749 6.631039 7.683220 7.532758 9.834253 8.286333 9.536485 9.599201 2.063243 6.737646 7.619775 5.323244 7.389831 9.444392 6.278413 6.849597 8.551573 10.873187 8.268960 10.389026 3.510641 9.345935 10.294514 10.182716 0.000000 6.802103 3.262970 3.936153 2.553009 1.018004 6.207478 4.755371 6.952020 4.740197 4.428480 5.621274 8.176217 6.732999 5.075706 6.148925 5.904068 9.067642 7.786925 8.897681 7.886270 2.145388 6.360826 6.861591 4.146555 6.180337 8.580320 5.943350 5.300665 7.008285 10.041744 7.904652 9.765951 2.280670 7.637281 8.556428 8.517640 1.754188 0.000000 C16H17N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,14,15,6,8,9,16,7,21,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:38OO1N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s6;s6;s7;s9;s9;s8;s8;s10;s11;s1s14s15;s12;s13;s17s18;s1;s2s4s5;s6;s6;s10;s11;s12;s13;s14;s15;s17;s18;s19;s4;s20;s20;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2650481 0.2332668 0.1368831 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= 12880 NPrTT= 66195 LenC2= 11108 LenP2D= 35207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.42D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -933.012090602837 -932.901943646759 0.110146956078 -933.241870486622 -0.339926839863 -933.230208021445 0.011662465177 -933.314890680569 -0.084682659125 -933.368239434175 -0.053348753606 -933.368701346500 -0.000461912325 -933.369330250674 -0.000628904174 -933.369411486090 -0.000081235416 -933.369425839724 -0.000014353634 -933.369486782053 -0.000060942328 -933.369485865062 0.000000916991 -933.369487198503 -0.000001333441 -933.369487186452 0.000000012051 -933.369487225222 -0.000000038770 -933.369487227221 -0.000000001999 -933.369487227289 -0.000000000068 -933.369487227332 -0.000000000043 -933.369487227 18 9.288008340670e+02 -5.255072092134e+03 1.852898214926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085217. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.28D+02 1.16D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.72D+02 3.02D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.03D-01 6.12D-02. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 5.67D-04 1.77D-03. 84 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 7.54D-08 2.12D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.69D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.54D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.917 10.561 256.615 -8.331 5.145 142.316 406.474 36.281 476.049 -24.743 17.283 270.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3321.200S 2018-03-15T14:08:38.000+01:00 -18.80591 -18.72101 -14.04997 -14.03412 -14.01677 -10.02461 -9.97928 -9.96195 -9.94428 -9.92565 -9.92323 -9.92054 -9.92015 -9.91805 -9.91489 -9.90597 -9.90461 -9.90424 -9.90355 -9.90302 -9.89887 -0.98163 -0.96143 -0.91218 -0.82962 -0.79442 -0.77797 -0.76311 -0.70420 -0.69727 -0.69262 -0.67139 -0.65158 -0.63184 -0.57459 -0.56754 -0.55552 -0.54310 -0.53458 -0.52343 -0.50452 -0.49755 -0.47620 -0.45875 -0.44967 -0.44229 -0.42449 -0.41458 -0.40838 -0.40295 -0.39439 -0.39151 -0.38367 -0.38078 -0.37023 -0.36742 -0.35603 -0.34790 -0.34360 -0.33945 -0.32801 -0.31910 -0.31161 -0.29867 -0.29432 -0.29163 -0.28921 -0.24406 -0.23106 -0.22472 -0.22156 -0.21771 -0.21122 -0.20346 -0.19069 -0.06460 -0.05533 -0.03676 -0.03407 -0.01975 0.02358 0.03228 0.03669 0.08001 0.08334 0.08624 0.09419 0.09543 0.10110 0.10520 0.11752 0.13004 0.13107 0.13520 0.13815 0.14363 0.14839 0.15470 0.15508 0.15795 0.16326 0.16688 0.17128 0.17823 0.18479 0.18874 0.19490 0.20661 0.21974 0.22271 0.23500 0.23631 0.24655 0.25874 0.26736 0.27766 0.27899 0.28377 0.28613 0.28928 0.29542 0.30140 0.30286 0.30646 0.32157 0.32944 0.33839 0.34098 0.34631 0.35672 0.36197 0.36403 0.36786 0.37230 0.37606 0.37884 0.38247 0.39420 0.39593 0.40133 0.40977 0.41253 0.41728 0.42222 0.42450 0.43437 0.43773 0.44724 0.45452 0.45699 0.46629 0.47838 0.48165 0.49143 0.50171 0.51493 0.51956 0.52634 0.53618 0.55575 0.56805 0.57523 0.59566 0.59632 0.60603 0.61906 0.62166 0.62457 0.64353 0.64772 0.66246 0.66648 0.68571 0.69435 0.71881 0.72877 0.75181 0.75328 0.77498 0.79233 0.79401 0.81463 0.81745 0.84642 0.86648 0.87201 0.88785 0.90494 0.90997 0.91500 0.92693 0.94452 0.95503 0.97712 0.98270 0.99573 1.01110 1.03271 1.03515 1.04328 1.05347 1.06985 1.08199 1.09625 1.10997 1.13503 1.16063 1.16760 1.17514 1.19200 1.19991 1.26069 1.27978 1.28183 1.33600 1.35579 1.37130 1.45848 1.48619 1.49474 1.51099 1.66172 1.77624 22.28187 22.34882 22.37317 22.50070 22.52304 22.53921 22.55864 22.56398 22.59495 22.63826 22.66475 22.68370 22.69162 22.70463 22.77467 22.78227 31.43578 31.44806 31.53508 41.54570 41.55181 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 O O N 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 H H -0.262572 -0.255122 0.052440 -0.413081 -0.651223 -0.633444 0.012905 0.468368 0.285316 -0.391770 -0.373398 -0.431508 -0.384944 -0.360638 -0.364408 0.318821 -0.231176 -0.222421 -0.249217 -0.537546 0.290218 0.254789 0.216531 0.277001 0.263658 0.234891 0.266523 0.255986 0.245533 0.224936 0.226487 0.226977 0.300700 0.222908 0.248424 0.224670 0.342077 0.302308 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 O O N N N C C C C C C C C C C C C C C C C -0.262572 -0.255122 0.052440 -0.112380 -0.006838 -0.162124 0.012905 0.468368 0.285316 -0.114769 -0.109740 -0.196617 -0.118421 -0.104652 -0.118874 0.318821 -0.006240 0.004066 -0.022240 0.158455 0.290218 0.00000 -2.25143557e+00 -1.54113013e+00 -1.13160987e+00 2.29917164e+02 1.05611483e+01 2.56615084e+02 -8.33097457e+00 5.14498894e+00 1.42316418e+02 -8.2354 -5.6648 -0.0003 -0.0001 0.0007 4.9163 11.6338 27.7714 34.8538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0290 27.6942 34.8314 38.9228 44.3858 55.3882 90.0018 110.7358 130.8516 147.6191 186.8352 205.6511 224.1524 237.3910 264.9497 282.8271 300.0373 342.6163 366.5954 404.5425 407.0777 411.4479 452.9396 473.9824 481.1305 484.5618 515.4995 550.7967 586.8468 597.3418 614.6130 625.6165 626.4981 679.5765 692.4333 709.9047 711.6058 734.9854 760.2371 791.0255 808.4018 823.2661 844.4277 859.6544 912.7394 933.1670 943.4055 953.7183 976.7288 981.5518 984.4432 989.5024 997.4920 999.7759 1026.3703 1033.9955 1064.5475 1081.5712 1111.3236 1112.1880 1139.6489 1157.0044 1170.6100 1182.5312 1184.9833 1188.3612 1200.6922 1235.6799 1278.7840 1287.8353 1299.7367 1306.8344 1332.9459 1355.0259 1381.5255 1417.6809 1435.7554 1439.6964 1449.7035 1466.6331 1471.6095 1481.7147 1482.9794 1497.0548 1562.2176 1573.6150 1592.4675 1602.6482 1610.7149 1615.9817 1679.5093 2963.1089 2997.9160 3052.5204 3060.4956 3114.5749 3122.5846 3129.0427 3129.4862 3133.8602 3144.2816 3147.9703 3161.2498 3164.9290 3168.5691 3388.7010 3537.9697 3697.4708 4.5618 4.8340 4.3636 4.4421 4.8214 4.3290 3.7807 5.3101 4.4637 5.3615 2.9972 5.6943 1.7282 2.5682 2.8354 1.9762 3.0476 3.3146 2.5176 2.9470 3.1689 3.1585 3.9043 3.1998 1.2199 3.7935 3.1403 3.1118 2.5265 3.9202 3.8464 2.9808 4.3275 4.3241 5.2819 6.6718 1.7343 4.0327 2.4211 4.7843 3.3645 1.3926 1.5093 1.2473 1.6507 2.3355 1.8573 1.5046 1.3386 1.3790 7.8364 6.0679 1.4007 2.7317 2.2431 2.4641 3.1614 1.6683 1.4465 1.2728 2.9261 1.3399 1.0636 1.2786 1.2561 1.1331 2.8617 2.9509 3.7008 1.4273 2.2920 1.3397 1.3032 5.3076 7.7084 3.7399 1.1704 2.0012 1.1645 1.0502 1.0824 2.1872 1.8369 2.3531 7.1343 7.8271 6.0107 1.2392 5.7658 6.1411 5.4171 1.0329 1.0589 1.1041 1.1025 1.0864 1.0866 1.0993 1.0895 1.0917 1.0962 1.0878 1.1015 1.0951 1.0964 1.0753 1.0459 1.1035 0.0003 0.0022 0.0031 0.0040 0.0056 0.0078 0.0180 0.0384 0.0450 0.0688 0.0616 0.1419 0.0512 0.0853 0.1173 0.0931 0.1616 0.2292 0.1993 0.2842 0.3094 0.3150 0.4719 0.4235 0.1664 0.5248 0.4917 0.5562 0.5126 0.8242 0.8561 0.6874 1.0007 1.1766 1.4921 1.9810 0.5174 1.2835 0.8244 1.7638 1.2954 0.5561 0.6341 0.5431 0.8102 1.1982 0.9739 0.8063 0.7524 0.7828 4.4745 3.5004 0.8212 1.6087 1.3922 1.5522 2.1108 1.1498 1.0526 0.9276 2.2391 1.0568 0.8588 1.0535 1.0392 0.9428 2.4307 2.6547 3.5656 1.3947 2.2813 1.3481 1.3642 5.7418 8.6682 4.4287 1.4215 2.4439 1.4419 1.3309 1.3810 2.8293 2.3801 3.1071 10.2586 11.4195 8.9808 1.8752 8.8134 9.4486 9.0030 5.3432 5.6071 6.0615 6.0845 6.2093 6.2421 6.3417 6.2870 6.3171 6.3853 6.3511 6.4856 6.4632 6.4855 7.2754 7.7135 8.8888 0.0817 3.6837 7.0437 2.7689 3.9543 2.4322 8.0647 1.6473 2.6602 2.5663 3.2672 2.3290 0.7849 0.9137 2.4449 7.3347 4.8643 7.5214 72.0108 0.4055 1.9302 2.9650 9.2050 11.3227 188.7684 12.8553 19.6240 33.3204 33.9610 32.3814 14.5343 35.3649 6.3267 7.3566 5.2070 20.2818 69.2786 6.8573 29.5961 2.2156 8.2825 15.0607 41.5083 0.5380 3.8740 0.3811 2.3914 1.3356 0.0817 0.2466 51.2775 0.5605 1.2532 13.6503 9.0892 8.3299 80.1958 21.2978 25.3262 2.4296 76.5498 4.1111 1.5101 86.9095 27.1555 9.6168 3.3168 174.0333 198.6462 37.7590 201.1266 28.5712 4.2970 2.7486 0.3095 25.6993 11.2804 15.6346 21.9576 14.1939 68.1428 18.0612 456.4380 74.0066 41.0387 16.5310 3.8342 126.4649 12.8758 80.6144 336.8502 63.3023 20.1842 44.2034 10.1431 7.2568 0.0865 26.3603 4.0009 14.2548 33.5500 4.5162 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