Gaussian 09 GINC-KIMIK2131 CBGUSER 000037896 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:16,19,17,18,14,15,6,7,8,9,11,12,13,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.2,17.1/rA:37OOO1NN2CCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s1s6;s1s7;s3s4;s2s10;s5;s12;s13;s13;s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8981.inp" -scrdir="/scratch/" chk=000037896.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037896 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 8 9 5 11 10 6 7 10 12 8 20 21 9 22 23 24 25 26 27 11 28 29 13 16 14 15 17 30 18 31 32 33 34 19 35 19 36 37 1.4299 1.4301 1.4025 1.4127 1.2336 1.4628 1.4668 1.3932 1.3001 1.5221 1.0941 1.0964 1.5235 1.0964 1.091 1.0943 1.0964 1.0965 1.0944 1.5077 1.0956 1.0955 1.4885 1.5161 1.3781 1.3781 1.3949 1.0852 1.3949 1.0858 1.0929 1.0942 1.0936 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 6 6 7 2 4 4 4 8 8 20 4 4 4 9 9 22 1 1 1 6 6 24 1 1 1 7 7 26 3 3 4 2 2 2 10 10 28 5 5 13 12 12 14 13 13 17 13 13 18 12 12 12 32 32 33 14 14 19 15 15 19 17 17 18 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 9 11 7 10 10 12 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 11 11 10 28 29 28 29 29 13 16 16 14 15 15 17 30 30 18 31 31 32 33 34 33 34 34 19 35 35 19 36 36 18 37 37 111.0379 108.3696 114.2396 120.0411 125.4637 111.7153 110.395 111.1497 106.471 110.4393 110.206 108.0781 110.2414 106.2514 112.3535 110.0806 109.8924 107.9254 110.1993 107.9171 109.2522 110.1122 111.4125 107.8519 110.4156 109.2178 107.8813 111.328 110.07 107.8278 124.1135 119.3926 116.4936 109.4254 109.3877 109.1374 109.0835 109.162 110.6274 118.5365 123.2151 118.2459 118.7587 118.7718 122.4695 118.7613 122.8266 118.3934 118.763 122.3502 118.8847 112.1037 110.2241 109.2434 106.5392 109.5474 109.1178 120.0004 120.0213 119.9773 119.999 120.0182 119.9827 120.0068 120.0003 119.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 11 5 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 2 2 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 4 4 4 5 5 16 16 5 5 5 13 13 13 12 12 15 15 12 12 14 14 13 13 30 30 13 13 31 31 14 14 35 35 15 15 36 36 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 9 9 9 5 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 24 25 7 26 27 12 10 28 29 8 20 21 8 20 21 9 22 23 9 22 23 3 11 3 11 13 16 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 14 15 14 15 32 33 34 32 33 34 17 30 17 30 18 31 18 31 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 -61.6892 178.0443 61.0316 61.5579 -61.1756 -178.1214 179.9984 -179.9988 -60.5514 60.6088 -50.4331 -173.3425 69.1835 135.0621 12.1527 -105.3213 50.1195 -69.1331 173.059 -135.7222 105.0252 -12.7827 0.004 -179.7834 -173.8415 6.371 178.7204 -0.6887 54.8369 173.7717 -66.6067 178.1599 -62.9053 56.7163 -62.4966 56.4381 176.0597 -54.341 67.1505 -173.34 62.5555 -175.953 -56.4436 -178.7088 -57.2173 62.2921 0.5241 -119.1106 119.9014 -179.6779 60.6874 -60.3006 -149.4448 30.5373 29.994 -150.0239 -159.9428 -41.4492 78.4378 20.6465 139.1402 -100.9729 179.991 1.5894 0.0096 -178.3921 -179.9835 0.5525 -0.0021 -179.466 -0.0147 -179.6467 178.4585 -1.1735 -0.0003 -179.8992 179.4825 -0.4164 0.0126 -179.929 179.6448 -0.2968 -0.005 179.9366 179.894 -0.1644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9219 LenP2D= 29281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.23D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00129 0.00337 0.00783 0.00861 0.01145 0.01257 0.01680 0.01728 0.01810 0.02116 0.02151 0.02157 0.02158 0.02171 0.02202 0.02217 0.02284 0.02347 0.02482 0.03383 0.03640 0.03858 0.04401 0.05004 0.05130 0.05586 0.05807 0.06296 0.06489 0.06743 0.07005 0.07328 0.07551 0.08951 0.09041 0.09117 0.09167 0.10942 0.11251 0.11541 0.11637 0.13421 0.13893 0.15642 0.15845 0.16000 0.16002 0.16004 0.16043 0.16084 0.16283 0.16761 0.16826 0.21853 0.22012 0.22156 0.22497 0.22900 0.23684 0.24945 0.25083 0.25232 0.25362 0.27735 0.28534 0.29219 0.29707 0.30274 0.31602 0.32323 0.34049 0.34067 0.34075 0.34125 0.34187 0.34243 0.34287 0.34313 0.34320 0.34366 0.34654 0.34691 0.34886 0.34996 0.35252 0.35264 0.35267 0.35293 0.35392 0.35664 0.36581 0.39519 0.40161 0.42445 0.43586 0.43902 0.46363 0.46799 0.47275 0.49142 0.50326 0.55065 0.77326 0.89019 RFO step: Lambda=-3.55399829D-08. 1 2 3 0.00172212 0.00000263 0.00000000 0.00000121 0.00000094 0.00000094 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 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 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 2.79195 2.77651 2.77180 2.76262 2.39134 2.79870 2.79280 2.63471 2.50208 2.90714 2.08434 2.09482 2.92158 2.09639 2.08249 2.08234 2.09960 2.10184 2.08346 2.90963 2.09469 2.09478 2.81987 2.86285 2.68722 2.69517 2.66934 2.06845 2.65954 2.06733 2.08929 2.07657 2.08919 2.66888 2.07066 2.67804 2.07103 2.07055 1.92283 1.86239 1.98750 2.08590 2.20949 1.94013 1.91584 1.88040 1.90525 1.94792 1.91238 1.90139 1.91486 1.90676 1.93969 1.90280 1.91310 1.88606 1.93725 1.83799 1.91433 1.93990 1.91994 1.91283 1.93994 1.91918 1.84254 1.91367 1.93506 1.91236 2.13071 2.13835 2.01412 1.86851 1.91250 1.91531 1.93906 1.93834 1.89013 2.01769 2.16608 2.09941 2.10157 2.11569 2.06592 2.10845 2.09609 2.07864 2.10664 2.07027 2.10627 1.92826 1.93236 1.92891 1.89810 1.87610 1.89879 2.09949 2.08864 2.09505 2.10178 2.08933 2.09208 2.08409 2.09966 2.09944 -1.03364 -3.13464 1.09158 1.02940 -1.09298 3.12882 3.13691 -3.12330 -1.01872 1.05457 -0.94109 -3.06555 1.15532 2.22507 0.10060 -1.96171 0.93498 -1.15004 3.05356 -2.23324 1.96493 -0.11466 -0.02695 3.11638 -3.14057 0.00276 3.14147 -0.00110 0.97186 3.01131 -1.15007 3.05542 -1.18832 0.93349 -1.12020 0.91925 3.04106 -0.96641 1.15918 -3.01016 1.12104 -3.03655 -0.92271 -3.10089 -0.97529 1.13855 0.03339 -2.05420 2.12398 -3.10996 1.08564 -1.01936 3.13300 -0.00820 -0.00766 3.13433 -2.10283 0.00103 2.10618 1.03774 -3.14158 -1.03643 -3.14073 0.00073 0.00048 -3.14125 3.14074 -0.00094 -0.00046 3.14104 -0.00020 3.14137 3.14153 -0.00009 0.00017 -3.14145 -3.14133 0.00023 -0.00011 -3.14158 3.14151 0.00004 0.00013 -3.14159 -3.14144 0.00003 -0.00002 -0.00001 -0.00007 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 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 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00001 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 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-0.00010 0.00000 0.00005 -0.00002 0.00000 0.00008 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00016 -0.00013 -0.00018 0.00014 0.00016 0.00015 -0.00023 0.00169 0.00157 0.00158 0.00031 0.00028 0.00035 0.00109 0.00107 0.00114 -0.00048 -0.00067 -0.00084 -0.00133 -0.00152 -0.00169 -0.00089 -0.00080 0.00000 0.00009 0.00012 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00010 -0.00008 -0.00009 0.00020 0.00024 0.00010 0.00041 0.00045 0.00031 0.00045 0.00049 0.00035 0.00166 0.00169 0.00172 0.00157 0.00160 0.00163 -0.00098 -0.00103 -0.00086 -0.00091 0.00068 0.00059 0.00071 0.00055 0.00046 0.00058 -0.00004 -0.00008 0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00008 0.00001 0.00000 0.00005 0.00004 0.00004 -0.00002 0.00008 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 2.79189 2.77641 2.77173 2.76253 2.39134 2.79868 2.79286 2.63474 2.50206 2.90714 2.08435 2.09485 2.92164 2.09640 2.08248 2.08233 2.09963 2.10188 2.08347 2.90973 2.09473 2.09479 2.81989 2.86289 2.68724 2.69517 2.66934 2.06846 2.65956 2.06734 2.08931 2.07657 2.08919 2.66889 2.07067 2.67803 2.07104 2.07055 1.92274 1.86251 1.98762 2.08579 2.20946 1.94015 1.91594 1.88034 1.90530 1.94791 1.91234 1.90134 1.91485 1.90689 1.93962 1.90290 1.91285 1.88617 1.93720 1.83804 1.91434 1.93987 1.91994 1.91284 1.94007 1.91920 1.84259 1.91358 1.93498 1.91234 2.13064 2.13836 2.01418 1.86846 1.91254 1.91534 1.93897 1.93844 1.89010 2.01769 2.16611 2.09938 2.10158 2.11569 2.06592 2.10845 2.09606 2.07867 2.10665 2.07025 2.10629 1.92816 1.93236 1.92896 1.89808 1.87610 1.89887 2.09949 2.08865 2.09505 2.10177 2.08932 2.09210 2.08409 2.09963 2.09946 -1.03379 -3.13477 1.09140 1.02953 -1.09282 3.12896 3.13668 -3.12161 -1.01715 1.05615 -0.94078 -3.06527 1.15567 2.22616 0.10167 -1.96057 0.93450 -1.15071 3.05272 -2.23456 1.96341 -0.11635 -0.02785 3.11558 -3.14057 0.00285 3.14159 -0.00110 0.97186 3.01132 -1.15006 3.05541 -1.18831 0.93349 -1.12030 0.91916 3.04097 -0.96621 1.15943 -3.01005 1.12145 -3.03610 -0.92240 -3.10044 -0.97480 1.13890 0.03505 -2.05252 2.12570 -3.10839 1.08724 -1.01773 3.13202 -0.00923 -0.00852 3.13342 -2.10215 0.00162 2.10689 1.03830 -3.14113 -1.03585 -3.14077 0.00065 0.00049 -3.14128 3.14076 -0.00097 -0.00050 3.14096 -0.00019 3.14137 3.14159 -0.00004 0.00020 -3.14147 -3.14126 0.00026 -0.00013 -3.14158 3.14150 0.00005 0.00012 3.14157 -3.14140 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.007543 0.001722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 8 9 5 11 10 6 7 10 12 8 20 21 9 22 23 24 25 26 27 11 28 29 13 16 14 15 17 30 18 31 32 33 34 19 35 19 36 37 1.4774 1.4693 1.4668 1.4619 1.2654 1.481 1.4779 1.3942 1.324 1.5384 1.103 1.1085 1.546 1.1094 1.102 1.1019 1.1111 1.1122 1.1025 1.5397 1.1085 1.1085 1.4922 1.515 1.422 1.4262 1.4126 1.0946 1.4074 1.094 1.1056 1.0989 1.1056 1.4123 1.0957 1.4172 1.0959 1.0957 -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 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 8 5 6 6 7 2 4 4 4 8 8 20 4 4 4 9 9 22 1 1 1 6 6 24 1 1 1 7 7 26 3 3 4 2 2 2 10 10 28 5 5 13 12 12 14 13 13 17 13 13 18 12 12 12 32 32 33 14 14 19 15 15 19 17 17 18 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 9 11 7 10 10 12 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 11 11 10 28 29 28 29 29 13 16 16 14 15 15 17 30 30 18 31 31 32 33 34 33 34 34 19 35 35 19 36 36 18 37 37 110.1698 106.707 113.8751 119.5135 126.5943 111.1611 109.7695 107.7387 109.1626 111.6073 109.5713 108.9417 109.7135 109.2494 111.1359 109.0225 109.6127 108.0636 110.996 105.3089 109.683 111.1482 110.0047 109.5972 111.1504 109.9611 105.5697 109.6454 110.8709 109.5702 122.0808 122.5185 115.4006 107.058 109.5779 109.739 111.0999 111.0588 108.2967 115.605 124.1074 120.2876 120.4111 121.2204 118.3685 120.8054 120.0973 119.0973 120.7017 118.6178 120.6805 110.4812 110.7163 110.5183 108.7534 107.4927 108.7929 120.2918 119.6704 120.0378 120.4231 119.7097 119.8672 119.4094 120.3014 120.2892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 11 5 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 2 2 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 4 4 4 5 5 16 16 5 5 5 13 13 13 12 12 15 15 12 12 14 14 13 13 30 30 13 13 31 31 14 14 35 35 15 15 36 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 9 9 9 5 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 24 25 7 26 27 12 10 28 29 8 20 21 8 20 21 9 22 23 9 22 23 3 11 3 11 13 16 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 14 15 14 15 32 33 34 32 33 34 17 30 17 30 18 31 18 31 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -59.2229 -179.6015 62.5429 58.98 -62.6234 179.2679 179.7316 -178.9521 -58.3686 60.4224 -53.9202 -175.6432 66.1949 127.4871 5.7641 -112.3978 53.5704 -65.8925 174.956 -127.955 112.5821 -6.5694 -1.5444 178.5554 -179.9415 0.1583 179.993 -0.0628 55.6836 172.5352 -65.8941 175.0628 -68.0856 53.4851 -64.1827 52.669 174.2397 -55.3711 66.4164 -172.4692 64.2308 -173.9817 -52.8673 -177.6677 -55.8802 65.2342 1.9129 -117.6972 121.6952 -178.1874 62.2025 -58.4051 179.5076 -0.4698 -0.4388 179.5838 -120.4833 0.0589 120.6752 59.4584 -179.9994 -59.3831 -179.9505 0.0415 0.0275 -179.9805 179.9512 -0.054 -0.0266 179.9682 -0.0113 179.9871 179.9966 -0.005 0.0095 -179.9919 -179.9852 0.0135 -0.0065 -179.9993 179.9951 0.0024 0.0074 180.0002 -179.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:16,19,17,18,14,15,6,7,8,9,11,12,13,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.2,17.1/rA:37OOO1NN2CCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s1s6;s1s7;s3s4;s2s10;s5;s12;s13;s13;s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.356366 0.000000 4.945641 2.595789 0.000000 2.817781 3.661586 2.321741 0.000000 7.282100 1.402508 3.991974 4.746578 0.000000 2.421615 4.858303 2.827975 1.462803 6.067604 0.000000 2.426165 4.320591 3.676537 1.466784 5.080174 2.460291 0.000000 1.429901 5.939142 4.088238 2.451171 7.052080 1.522054 2.851227 0.000000 1.430058 5.529589 4.692597 2.453357 6.262824 2.847561 1.523545 2.357504 0.000000 4.176826 2.384469 1.233595 1.393193 3.623521 2.474122 2.542377 3.628434 3.675049 0.000000 5.048973 1.412747 2.370746 2.467409 2.282922 3.830246 2.924277 4.807564 4.155548 1.507673 0.000000 8.479761 2.237505 4.710860 5.862466 1.300056 7.095117 6.328769 8.138544 7.511926 4.620999 3.452271 0.000000 9.652547 3.635314 6.174766 7.144612 2.398851 8.447983 7.421989 9.434422 8.571169 5.984766 4.681598 1.488456 0.000000 10.855354 4.664011 7.074625 8.252581 3.581574 9.498314 8.607531 10.579001 9.824809 7.032111 5.823624 2.467511 1.378138 0.000000 9.655412 4.214931 6.795423 7.390472 2.841756 8.776617 7.433035 9.600364 8.447289 6.391037 4.960126 2.467635 1.378087 2.416103 0.000000 8.932791 2.649725 4.524731 6.201423 2.479504 7.223651 6.967674 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2.179147 3.446387 8.292018 8.543886 6.964729 5.475679 9.924940 8.681490 7.230249 7.757827 4.057369 4.079684 4.344670 0.000000 9.620951 3.473192 5.295444 6.989440 3.227798 7.983468 7.793931 8.945886 8.791000 5.624331 4.893679 2.165545 2.902151 2.936634 4.251842 1.105605 4.275366 5.261028 5.279395 7.565133 8.658638 8.478335 7.284413 9.824253 8.537870 8.369498 9.577210 5.171081 5.482312 2.363085 4.711356 0.000000 8.276240 2.213733 3.694182 5.518592 2.647013 6.429862 6.460800 7.537517 7.572413 4.126773 3.640045 2.163422 3.524373 4.060930 4.705170 1.098872 5.473313 5.961599 6.290560 5.982283 7.020028 7.054768 6.103750 8.369769 7.268666 7.304641 8.416983 4.219371 4.222042 3.675111 4.825707 1.791944 0.000000 9.807499 3.474549 5.324046 6.992099 3.229198 7.983619 7.783600 9.168079 9.008290 5.636546 4.897859 2.165974 2.902187 2.941785 4.248363 1.105552 4.279189 5.258447 5.279802 7.594375 8.454964 8.260143 7.297771 10.014994 8.969143 8.799894 9.758084 5.473892 5.183821 2.374145 4.705552 1.783093 1.792343 0.000000 13.163804 7.006069 9.494657 10.627505 5.819071 11.900713 10.951037 12.858230 12.017218 9.416806 8.165794 4.702472 3.453049 2.174470 3.919118 5.003134 1.095747 3.438610 2.178206 11.742540 12.437918 11.481335 10.107468 13.855321 12.538023 11.647656 12.497488 8.235306 8.264072 2.487248 5.013041 4.754743 6.101950 4.760718 0.000000 11.102771 6.316987 8.939055 9.082620 4.858503 10.548442 8.814772 11.279492 9.729694 8.290240 6.758853 4.711647 3.452536 3.916677 2.170394 6.044287 3.436869 1.095943 2.180895 10.799225 11.000239 9.247209 7.764126 12.363691 11.085501 9.455471 9.864908 6.494064 6.520956 5.011158 2.508751 6.273941 6.871182 6.269970 4.345844 0.000000 13.100974 7.557384 10.217336 10.832703 6.136261 12.240311 10.814532 13.077083 11.797581 9.826892 8.376308 5.441045 3.948861 3.443827 3.443809 6.335527 2.180979 2.185216 1.095686 12.307039 12.733592 11.287934 9.827837 14.139093 12.809788 11.460881 12.065649 8.248171 8.278273 4.338165 4.352802 6.298505 7.370628 6.298993 2.513637 2.515555 0.000000 1.0958078 0.1152727 0.1057859 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9168 LenP2D= 29014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.40D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -877.930984851333 -877.865271495123 0.065713356210 -878.136115149051 -0.270843653928 -878.148744127189 -0.012628978139 -878.243530449464 -0.094786322275 -878.248284420372 -0.004753970908 -878.249240097896 -0.000955677524 -878.249507834032 -0.000267736136 -878.249520960639 -0.000013126607 -878.249579610805 -0.000058650166 -878.249579357731 0.000000253075 -878.249579951574 -0.000000593843 -878.249580003523 -0.000000051949 -878.249580017258 -0.000000013735 -878.249580019307 -0.000000002049 -878.249580019401 -0.000000000094 -878.249580019422 -0.000000000021 -878.249580019 17 8.753439484741e+02 -4.753410605306e+03 1.648173977964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 4160749568 MDV= 3831574827 LenX= 3831574827 LenY= 3831523310 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.14638846e-02 -9.39215123e-01 -5.27582448e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027380388 -0.015455749 -0.009582932 0.005954017 0.036011330 0.007340317 0.008644040 0.045954644 0.009111735 -0.014387418 0.003442034 0.012233363 -0.011988009 -0.031346332 -0.005757064 0.000555286 0.005115451 -0.002564231 -0.003590504 0.004075301 -0.002692101 0.001415346 0.013312046 0.002124467 -0.007021989 -0.009160388 -0.001965031 0.002964263 -0.023258105 -0.004911710 0.012260477 -0.020756663 -0.004877895 -0.018493871 0.020421245 0.006182175 0.051390372 0.019249747 0.002797987 -0.024538922 0.011565100 -0.008409032 -0.006717666 -0.030711950 0.007102727 0.000506198 -0.004878727 0.003437945 -0.010200657 0.006425452 -0.004474975 0.000722633 -0.011957572 0.003275565 -0.013263759 -0.006176259 -0.001012855 -0.006276791 0.004317792 0.001472938 0.008666643 0.002810102 -0.006442413 0.004178384 -0.006412061 -0.008530739 -0.006790073 -0.001643415 0.001359481 0.005951384 0.000136502 -0.002074569 -0.005534643 0.002328207 0.009754896 -0.006919249 0.000130182 0.009550227 0.003709959 -0.004421745 -0.003056443 -0.000618148 -0.010448759 0.002368095 -0.001341542 -0.009190096 -0.005761596 0.003887281 0.005631443 -0.000344615 0.006984817 0.001758269 0.000609244 -0.006696574 -0.000088950 -0.000634764 0.008164615 0.001899246 -0.000954867 0.003346743 0.007486952 -0.004318008 -0.005333512 0.003147475 -0.002201281 -0.000884123 -0.006373467 0.001985413 -0.006085395 -0.002938284 -0.000139455 0.051390372 0.011800103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.270629912727 -878.270650161115 -0.000020248388 -878.270650101473 0.000000059641 -878.270650310801 -0.000000209327 -878.270650366109 -0.000000055308 -878.270650376832 -0.000000010722 -878.270650377278 -0.000000000447 -878.270650377345 -0.000000000067 -878.270650377370 -0.000000000025 -878.270650377 9 8.740528358959e+02 -4.712933254056e+03 1.628793582119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023170. IVT= 175016 IEndB= 175016 NGot= 4160749568 MDV= 3831574827 LenX= 3831574827 LenY= 3831523310 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802749 -18.773913 -18.734994 -14.041375 -14.040971 -10.006054 -9.962099 -9.959127 -9.954896 -9.952763 -9.948068 -9.937923 -9.922761 -9.909884 -9.909749 -9.909397 -9.908474 -9.905028 -9.891969 -0.984375 -0.953197 -0.942909 -0.861391 -0.814465 -0.772561 -0.721788 -0.696416 -0.680102 -0.674941 -0.651703 -0.635166 -0.605182 -0.567608 -0.553889 -0.544443 -0.506620 -0.497395 -0.475037 -0.450911 -0.443058 -0.439187 -0.438084 -0.429043 -0.427280 -0.410666 -0.401397 -0.399484 -0.388514 -0.384659 -0.379160 -0.374433 -0.367873 -0.360617 -0.349775 -0.338524 -0.331958 -0.329911 -0.326565 -0.319358 -0.307212 -0.303499 -0.300021 -0.274536 -0.246018 -0.230938 -0.229897 -0.229007 -0.204781 -0.202668 -0.194048 -0.075813 -0.038988 -0.026636 0.003296 0.019698 0.038535 0.068851 0.075668 0.084628 0.090922 0.095722 0.101523 0.108552 0.109651 0.113190 0.117871 0.129336 0.131428 0.137926 0.141716 0.148696 0.151636 0.156387 0.162192 0.166497 0.173548 0.176965 0.183409 0.185338 0.191740 0.196736 0.204683 0.209108 0.217603 0.224629 0.237408 0.239615 0.248095 0.255939 0.259354 0.274019 0.277853 0.282295 0.283798 0.287088 0.297957 0.300313 0.303543 0.321848 0.324414 0.331656 0.336793 0.338520 0.341108 0.351846 0.352934 0.365257 0.367856 0.373801 0.386599 0.389299 0.391237 0.402535 0.403549 0.411190 0.422026 0.423212 0.434754 0.441429 0.448226 0.455572 0.468337 0.472700 0.476405 0.493027 0.504831 0.516520 0.519684 0.560090 0.590158 0.607135 0.617501 0.623823 0.633399 0.652347 0.661821 0.666315 0.672542 0.681783 0.698482 0.719544 0.756853 0.767231 0.799303 0.821342 0.838265 0.863576 0.871795 0.879973 0.887855 0.902591 0.917503 0.935330 0.939872 0.944665 0.959825 0.965826 0.977919 0.994178 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226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|21 H 1S|2S|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 1.13243 0.85934 0.95091 0.90120 1.07333 0.98298 1.34278 0.31792 0.20034 0.48287 1.13258 0.85904 0.96633 0.94853 0.90211 1.09936 1.34210 0.18430 0.33755 0.47708 1.13253 0.85918 0.97459 0.86120 1.31145 1.02877 1.03326 0.45414 0.21840 0.38498 1.15920 0.83111 0.81995 0.68773 0.95346 0.94610 1.17740 0.08220 0.06284 0.42672 1.16020 0.82975 0.92408 0.83899 0.80764 1.06065 0.89587 -0.00214 0.23174 0.30548 1.17428 0.81423 0.73392 0.61646 0.79237 0.93047 0.92764 0.05647 0.15461 0.15904 1.17429 0.81424 0.73394 0.62951 0.94337 0.77429 0.92880 0.13938 0.06043 0.17960 1.17442 0.81418 0.74634 0.60482 0.95047 0.71363 0.92152 0.17708 0.04826 0.14919 1.17441 0.81419 0.74590 0.59846 0.75754 0.90162 0.92706 0.06654 0.15185 0.14850 1.17454 0.81419 0.78899 0.24189 0.87395 0.86302 0.74597 0.07968 0.04034 0.16944 1.17434 0.81411 0.74386 0.63555 0.78263 0.85789 0.96926 0.09906 0.11262 0.17704 1.17444 0.81396 0.77329 0.37201 0.88655 0.90625 0.75527 -0.02982 0.03123 0.21227 1.17438 0.81391 0.75555 0.46437 0.89702 0.91641 0.78189 -0.14045 -0.19546 0.21217 1.17438 0.81401 0.75131 0.57173 0.91369 0.93977 0.75883 0.00774 0.17209 0.25518 1.17439 0.81404 0.75386 0.55187 0.94927 0.91278 0.74707 0.14132 0.08135 0.22670 1.17415 0.81432 0.72209 0.72573 0.96929 0.85666 0.92140 0.27890 0.14447 0.19542 1.17441 0.81413 0.75485 0.52339 0.93164 0.91803 0.75651 0.11782 0.00610 0.24368 1.17442 0.81414 0.75474 0.52458 0.91288 0.93761 0.75457 -0.04737 0.15442 0.24778 1.17443 0.81417 0.75701 0.52532 0.93202 0.91556 0.75147 0.10469 0.01935 0.24101 0.50288 0.23110 0.51132 0.25990 0.51070 0.25365 0.51492 0.25781 0.51480 0.25951 0.51205 0.28550 0.51175 0.29470 0.51472 0.26129 0.51005 0.26275 0.50999 0.25844 0.51784 0.24218 0.51307 0.22147 0.50571 0.25819 0.50347 0.19363 0.50569 0.25795 0.51611 0.25783 0.51609 0.25788 0.51579 0.25463 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.244100 -0.248973 -0.258505 -0.146718 -0.052252 -0.359508 -0.377863 -0.299915 -0.286075 0.207999 -0.366375 0.104559 0.320220 -0.358719 -0.352640 -0.802409 -0.240556 -0.227759 -0.235033 0.266017 0.228782 0.235655 0.227270 0.225685 0.202451 0.193548 0.223991 0.227199 0.231571 0.239983 0.265454 0.236100 0.302899 0.236357 0.226054 0.226023 0.229579 0.00000 -2.21184584e-01 -9.68481498e-01 -9.42827812e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5622 -2.4616 -0.2396 2.5364 -102.1031 -109.8456 -113.6900 -3.6661 -2.3113 1.7819 6.4432 -1.2994 -5.1438 -3.6661 -2.3113 1.7819 -166.6682 -29.5317 0.1714 -44.9067 54.3568 -1.7616 20.7464 3.1310 -1.9265 -0.4110 -11241.4057 -1209.8944 -218.2863 557.8501 -125.5558 -15.3284 2.0215 -43.4509 -5.0213 -2004.6634 -2027.5796 -251.0452 54.3661 -16.2682 -4.7603 0 -878.2706504 7.589E-9 1.749E-5 4.7903321,-0.966048,-3.8242841,-2.7256334,-1.7183883,1.3248183 C01 [X(C14H18N2O3)] -0.2211846 -0.9684815 -0.0942828 @ -0.000016802 0.000010561 0.000007141 -0.000034601 -0.000066003 -0.000021891 0.000006630 0.000009551 0.000015782 0.000004155 0.000001275 0.000013599 0.000084076 0.000030811 0.000003494 -0.000005230 0.000004152 -0.000006021 -0.000013920 -0.000000833 -0.000027091 0.000015971 -0.000032684 0.000003959 0.000025857 -0.000001503 0.000003589 0.000020916 -0.000007319 -0.000005892 -0.000047047 0.000036013 0.000003837 -0.000067483 0.000004965 0.000013969 0.000057482 0.000013927 0.000000787 -0.000031423 0.000002235 -0.000000100 -0.000011114 -0.000015756 -0.000006444 0.000015969 -0.000001892 0.000012549 0.000009097 0.000011417 -0.000001867 -0.000004380 0.000006714 -0.000002991 -0.000001567 -0.000006840 -0.000004950 -0.000004795 -0.000000437 0.000009958 0.000002471 0.000002396 0.000000548 -0.000003027 -0.000003018 -0.000001484 0.000004781 -0.000002381 0.000014369 -0.000000157 -0.000004820 -0.000000387 -0.000005732 -0.000001198 0.000004980 -0.000008673 -0.000002094 0.000001976 -0.000001040 -0.000002173 -0.000006152 -0.000006060 -0.000010481 0.000001623 0.000003483 -0.000005804 -0.000004016 0.000008875 0.000005540 0.000001974 0.000002702 0.000004802 -0.000003163 0.000002006 0.000000611 -0.000001938 0.000004831 -0.000001896 -0.000003863 -0.000000583 0.000011610 -0.000003741 -0.000003384 0.000002835 -0.000001678 0.000001346 0.000000892 -0.000006170 -0.000003630 0.000006825 -0.000004294 244.1613999999999 AuxInfo=1/0/N:16,19,17,18,14,15,6,7,8,9,11,12,13,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.2,17.1/rA:37OOO1NN2CCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s1s6;s1s7;s3s4;s2s10;s5;s12;s13;s13;s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000037896 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:16,19,17,18,14,15,6,7,8,9,11,12,13,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.2,17.1/rA:37OOO1NN2CCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s1s6;s1s7;s3s4;s2s10;s5;s12;s13;s13;s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10760.inp" -scrdir="/scratch/" chk=000037896-Freq.chk nprocshared=8 mem=31GB #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 000037896 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000078 0.000019 0.035819 0.011684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.078703e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.8161904980 226 528 226 70 70 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 37 37 37 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 0 244.1613999999999 AuxInfo=1/0/N:16,19,17,18,14,15,6,7,8,9,11,12,13,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.2,17.1/rA:37OOO1NN2CCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s1s6;s1s7;s3s4;s2s10;s5;s12;s13;s13;s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.413435 0.000000 4.933609 2.669670 0.000000 2.876740 3.693990 2.327944 0.000000 7.383029 1.466773 4.127942 4.824892 0.000000 2.485602 4.897156 2.804469 1.481008 6.160171 0.000000 2.487605 4.381722 3.713349 1.477887 5.174668 2.479781 0.000000 1.477437 5.938565 3.986758 2.470078 7.111364 1.538390 2.894014 0.000000 1.469265 5.541147 4.661715 2.473019 6.308689 2.892273 1.546035 2.416303 0.000000 4.202994 2.414223 1.265444 1.394227 3.705240 2.484285 2.566074 3.596156 3.658874 0.000000 5.089644 1.461916 2.463102 2.481170 2.349787 3.864164 2.942813 4.814208 4.139280 1.539708 0.000000 8.589971 2.303619 4.856125 5.955808 1.324045 7.199549 6.442753 8.198949 7.569851 4.715756 3.540662 0.000000 9.728298 3.688547 6.311356 7.209558 2.384847 8.529915 7.498667 9.472363 8.589317 6.057563 4.733844 1.492213 0.000000 11.047124 4.832658 7.332351 8.469651 3.689195 9.728713 8.856575 10.703751 9.948010 7.244790 6.021772 2.529246 1.422014 0.000000 9.692265 4.268320 6.931323 7.391953 2.803807 8.809838 7.396905 9.652777 8.426586 6.426551 4.947398 2.543041 1.426222 2.446121 0.000000 9.042171 2.705425 4.678895 6.303541 2.509533 7.337044 7.086526 8.413004 8.210478 4.937402 4.160533 1.514956 2.608074 2.977230 3.919576 0.000000 12.167524 6.114863 8.679327 9.674135 4.849545 10.985699 9.931232 11.921232 10.992136 8.507431 7.198288 3.829533 2.464712 1.412553 2.823381 4.389215 0.000000 10.949058 5.674763 8.338531 8.742341 4.211010 10.176894 8.651745 10.983613 9.634247 7.818148 6.323016 3.833718 2.462608 2.820737 1.407367 5.070565 2.443067 0.000000 12.130670 6.474331 9.129937 9.802441 5.065516 11.194655 9.848111 12.055536 10.858920 8.765362 7.334133 4.345361 2.853176 2.449992 2.451312 5.268874 1.412309 1.417156 0.000000 3.448618 4.785609 2.294631 2.098894 6.171636 1.102983 3.405079 2.198386 3.868617 2.511751 4.042117 7.061844 8.473495 9.571450 8.927372 6.973172 10.889478 10.323491 11.235491 0.000000 2.772696 5.487651 3.485092 2.121326 6.711115 1.108529 2.783691 2.176693 3.329902 3.153782 4.434856 7.761279 9.068053 10.275269 9.309613 7.917245 11.516844 10.660311 11.698262 1.799776 0.000000 2.769604 5.009193 4.295298 2.120344 5.766849 2.782231 1.109361 3.329470 2.176914 3.225651 3.612798 7.026081 8.049392 9.407415 7.904216 7.676523 10.457982 9.126606 10.340299 3.773409 2.627300 0.000000 3.432361 3.915205 3.969703 2.138475 4.439622 3.433349 1.102004 3.877010 2.179081 2.710744 2.464108 5.751190 6.672693 8.064675 6.442315 6.583270 9.062602 7.652084 8.889382 4.224822 3.795027 1.789758 0.000000 2.063184 6.896166 4.726130 3.431821 8.125947 2.191818 3.875688 1.101924 3.337476 4.517856 5.829363 9.177426 10.487614 11.692286 10.712462 9.296822 12.936203 12.054051 13.108881 2.608945 2.483701 4.119140 4.909044 0.000000 2.126746 5.769288 3.910296 2.774419 6.921629 2.184157 3.305749 1.111057 2.688385 3.613876 4.757613 7.951663 9.216175 10.407884 9.437352 8.127972 11.623569 10.759428 11.790145 2.504287 3.097432 4.012615 4.094174 1.808304 0.000000 2.124052 5.346569 4.613613 2.777739 6.068404 3.307875 2.187133 2.691627 1.112247 3.677757 4.052124 7.281204 8.278009 9.605079 8.140126 7.910970 10.639504 9.335488 10.526183 4.085287 4.016148 3.096416 2.489674 3.671832 2.483283 0.000000 2.060068 6.301919 5.676465 3.432099 6.899716 3.873670 2.195518 3.342265 1.102519 4.598090 4.862009 8.199439 9.095017 10.488084 8.769668 8.976815 11.443428 9.890207 11.181275 4.902851 4.118950 2.479647 2.563803 4.113669 3.673220 1.809461 0.000000 4.948264 2.109951 3.176959 2.806457 2.571085 4.217489 2.928098 4.841983 3.811722 2.197317 1.108462 3.805646 4.819825 6.151879 4.841670 4.609018 7.234817 6.155978 7.244246 4.511186 4.912199 3.793580 2.242826 5.921411 4.626269 3.497916 4.454621 0.000000 5.276505 2.112020 3.197511 2.778999 2.591065 4.183575 2.872947 5.212914 4.269230 2.196834 1.108510 3.823792 4.844042 6.177560 4.867094 4.619033 7.263177 6.183617 7.273465 4.526893 4.506144 3.245929 2.267251 6.203107 5.357571 4.416349 4.815027 1.796936 0.000000 11.292987 4.936750 7.223327 8.630614 4.052113 9.787930 9.187473 10.810353 10.293622 7.325877 6.269606 2.747379 2.186619 1.094575 3.444340 2.588208 2.167294 3.915217 3.434444 9.508763 10.348315 9.752589 8.491242 11.749855 10.491427 9.941543 10.924620 6.504877 6.528508 0.000000 8.783235 3.871588 6.451257 6.612339 2.454507 8.066469 6.472920 8.851993 7.476829 5.782098 4.253058 2.741905 2.173828 3.433106 1.093983 4.248382 3.917320 2.179146 3.446387 8.292019 8.543886 6.964730 5.475679 9.924940 8.681490 7.230250 7.757827 4.057370 4.079685 4.344670 0.000000 9.620951 3.473192 5.295444 6.989440 3.227799 7.983468 7.793931 8.945886 8.791001 5.624331 4.893680 2.165545 2.902150 2.936634 4.251842 1.105605 4.275365 5.261027 5.279394 7.565134 8.658638 8.478335 7.284413 9.824253 8.537870 8.369498 9.577211 5.171081 5.482312 2.363084 4.711356 0.000000 8.276240 2.213733 3.694182 5.518592 2.647013 6.429862 6.460800 7.537518 7.572413 4.126774 3.640045 2.163421 3.524372 4.060930 4.705169 1.098872 5.473312 5.961599 6.290559 5.982284 7.020028 7.054768 6.103751 8.369768 7.268666 7.304641 8.416983 4.219370 4.222042 3.675111 4.825707 1.791944 0.000000 9.807499 3.474549 5.324046 6.992099 3.229199 7.983619 7.783601 9.168080 9.008291 5.636547 4.897860 2.165974 2.902187 2.941785 4.248363 1.105553 4.279189 5.258448 5.279802 7.594375 8.454965 8.260144 7.297772 10.014995 8.969143 8.799895 9.758085 5.473892 5.183822 2.374145 4.705552 1.783093 1.792343 0.000000 13.163805 7.006069 9.494657 10.627505 5.819072 11.900713 10.951037 12.858230 12.017219 9.416806 8.165794 4.702472 3.453049 2.174470 3.919118 5.003133 1.095748 3.438611 2.178206 11.742540 12.437918 11.481335 10.107468 13.855321 12.538023 11.647656 12.497488 8.235306 8.264073 2.487247 5.013041 4.754742 6.101950 4.760718 0.000000 11.102771 6.316986 8.939055 9.082620 4.858503 10.548441 8.814772 11.279492 9.729694 8.290240 6.758853 4.711647 3.452537 3.916677 2.170394 6.044286 3.436870 1.095943 2.180896 10.799225 11.000238 9.247209 7.764126 12.363690 11.085501 9.455471 9.864908 6.494064 6.520956 5.011158 2.508751 6.273941 6.871182 6.269971 4.345845 0.000000 13.100974 7.557384 10.217336 10.832703 6.136261 12.240311 10.814532 13.077083 11.797581 9.826892 8.376308 5.441045 3.948862 3.443827 3.443809 6.335527 2.180980 2.185216 1.095686 12.307039 12.733592 11.287934 9.827837 14.139092 12.809788 11.460881 12.065648 8.248171 8.278273 4.338165 4.352802 6.298505 7.370627 6.298993 2.513638 2.515555 0.000000 C14H18N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:16,19,17,18,14,15,6,7,8,9,11,12,13,10,5,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.2,17.1/rA:37OOO1NN2CCCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s4;s4;s1s6;s1s7;s3s4;s2s10;s5;s12;s13;s13;s12;s14;s15;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0958077 0.1152727 0.1057859 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= 11325 NPrTT= 57744 LenC2= 9168 LenP2D= 29014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.40D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -877.968636223906 -877.834667115263 0.133969108643 -878.153501843782 -0.318834728519 -878.169747196807 -0.016245353026 -878.262032847449 -0.092285650641 -878.269052687353 -0.007019839904 -878.270420675743 -0.001367988390 -878.270736581571 -0.000315905829 -878.270760538369 -0.000023956798 -878.270634912566 0.000125625803 -878.270634396497 0.000000516069 -878.270635324396 -0.000000927898 -878.270635409411 -0.000000085015 -878.270635437251 -0.000000027840 -878.270635443793 -0.000000006542 -878.270635444010 -0.000000000216 -878.270635444038 -0.000000000028 -878.270635444015 0.000000000023 -878.270635444 18 8.740529286198e+02 -4.712933473486e+03 1.628793718924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023546. IVT= 175392 IEndB= 175392 NGot= 4160749568 MDV= 3831574451 LenX= 3831574451 LenY= 3831522934 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859158. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.69D+02 1.68D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.24D+02 2.53D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.63D-01 7.65D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.24D-04 1.26D-03. 76 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 4.14D-08 2.32D-05. 9 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.23D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 9.20D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 531 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.324 4.418 178.438 5.963 -6.436 98.067 465.530 -9.343 353.258 20.664 -21.842 156.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1687.500S Sat May 6 15:08:36 2017 -18.80275 -18.77391 -18.73499 -14.04137 -14.04097 -10.00605 -9.96210 -9.95913 -9.95490 -9.95276 -9.94807 -9.93792 -9.92276 -9.90988 -9.90975 -9.90940 -9.90847 -9.90503 -9.89197 -0.98437 -0.95320 -0.94291 -0.86139 -0.81446 -0.77256 -0.72179 -0.69642 -0.68010 -0.67494 -0.65170 -0.63517 -0.60518 -0.56761 -0.55389 -0.54444 -0.50662 -0.49739 -0.47504 -0.45091 -0.44306 -0.43919 -0.43808 -0.42904 -0.42728 -0.41067 -0.40140 -0.39948 -0.38851 -0.38466 -0.37916 -0.37443 -0.36787 -0.36062 -0.34978 -0.33852 -0.33196 -0.32991 -0.32656 -0.31936 -0.30721 -0.30350 -0.30002 -0.27454 -0.24602 -0.23094 -0.22989 -0.22901 -0.20478 -0.20267 -0.19405 -0.07581 -0.03899 -0.02663 0.00330 0.01970 0.03853 0.06885 0.07567 0.08463 0.09092 0.09572 0.10152 0.10855 0.10965 0.11319 0.11787 0.12934 0.13143 0.13793 0.14172 0.14870 0.15164 0.15639 0.16220 0.16650 0.17355 0.17696 0.18341 0.18534 0.19174 0.19674 0.20468 0.20911 0.21761 0.22463 0.23741 0.23962 0.24810 0.25594 0.25936 0.27403 0.27785 0.28230 0.28380 0.28709 0.29796 0.30032 0.30354 0.32185 0.32442 0.33166 0.33679 0.33852 0.34111 0.35185 0.35294 0.36526 0.36786 0.37381 0.38661 0.38930 0.39124 0.40254 0.40355 0.41120 0.42203 0.42321 0.43476 0.44143 0.44823 0.45557 0.46834 0.47271 0.47640 0.49303 0.50483 0.51652 0.51969 0.56009 0.59017 0.60714 0.61751 0.62382 0.63340 0.65235 0.66182 0.66632 0.67255 0.68179 0.69848 0.71955 0.75686 0.76724 0.79931 0.82134 0.83827 0.86358 0.87180 0.87997 0.88785 0.90259 0.91750 0.93533 0.93987 0.94466 0.95983 0.96583 0.97792 0.99418 0.99865 1.03286 1.03885 1.05298 1.06696 1.08307 1.09668 1.09929 1.10700 1.12286 1.13303 1.14440 1.16256 1.17602 1.18032 1.22528 1.23591 1.25834 1.30139 1.30644 1.38332 1.42375 1.44023 1.47348 1.48709 1.66856 1.68049 1.78182 22.29666 22.40425 22.45188 22.51487 22.52668 22.55347 22.57179 22.58450 22.60180 22.63098 22.63245 22.68383 22.68469 22.77310 31.48756 31.50554 41.50543 41.52311 41.55184 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.244090 -0.248972 -0.258519 -0.146704 -0.052259 -0.359521 -0.377927 -0.299939 -0.286052 0.208027 -0.366356 0.104581 0.320225 -0.358730 -0.352634 -0.802405 -0.240567 -0.227758 -0.235034 0.266017 0.228788 0.235675 0.227273 0.225693 0.202458 0.193546 0.223987 0.227193 0.231564 0.239984 0.265452 0.236096 0.302894 0.236356 0.226058 0.226022 0.229578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.244090 -0.248972 -0.258519 -0.146704 -0.052259 0.135283 0.085021 0.128212 0.131482 0.208027 0.092400 0.104581 0.320225 -0.118746 -0.087181 -0.027060 -0.014509 -0.001736 -0.005456 0.00000 2.10518607e-01 9.71900898e-01 -8.27738771e-02 2.83324476e+02 4.41806786e+00 1.78437577e+02 5.96300725e+00 -6.43570881e+00 9.80674227e+01 -6.2297 -3.2061 0.0001 0.0004 0.0008 9.8426 19.6266 21.5920 34.8200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2453 21.4803 34.7645 38.9827 61.0245 84.6249 125.7624 129.1301 142.9549 162.5340 164.7343 212.1957 269.6278 276.9694 283.0567 325.8033 365.7989 378.3932 395.1718 402.2436 445.3620 446.7832 458.8172 482.4062 542.4187 563.4710 566.4516 615.2389 620.6118 641.5772 697.2111 756.7192 773.8079 778.3656 796.1264 830.8797 853.5508 888.5367 895.5051 929.9744 937.1916 982.3374 983.8645 989.4124 992.5196 1001.1233 1009.2778 1011.9488 1024.4109 1038.1997 1048.7284 1052.4121 1070.7292 1085.0372 1096.8299 1109.4497 1173.1600 1183.9627 1191.8467 1192.8009 1203.5992 1214.8701 1259.6623 1274.1123 1311.8684 1322.3897 1325.8630 1334.0802 1341.2466 1354.3504 1366.4401 1380.5656 1390.1775 1414.4564 1432.9690 1446.8110 1452.4468 1455.2694 1456.8115 1461.8893 1467.9170 1484.2633 1486.5747 1553.5499 1590.2024 1602.8043 1613.2667 2948.7966 2961.0558 2961.8188 2976.0953 2984.8575 2990.4372 3018.4016 3067.4573 3083.1011 3083.5535 3084.4460 3091.7141 3125.3205 3132.9096 3135.6523 3151.4863 3162.2444 3170.8074 4.3821 3.9190 4.0890 4.8929 5.1550 5.2045 4.8335 4.4390 1.7510 1.3875 4.4993 2.6891 3.0648 3.9928 4.4704 3.5176 4.7200 5.9187 1.9761 2.8303 3.2997 3.2132 5.0823 4.6701 2.8325 3.3192 3.1237 6.3233 2.5475 4.7797 1.7718 4.8785 1.8033 4.2082 4.1315 1.6804 1.2509 9.4260 2.5953 1.4142 3.1367 2.4544 1.3758 5.3209 1.9179 1.3250 2.5334 3.1868 2.3653 1.5822 2.6163 2.8435 3.5866 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