Gaussian 09 GINC-KIMIK2035 CBGUSER 000272911 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 334.1796999999998 0 1 AuxInfo=1/0/N:23,25,24,18,22,21,17,15,12,16,13,14,20,19,7,8,10,9,11,6,5,3,4,2,1/E:(22,23)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:44OOO1O1O1O1NN2NNNC3C3C3C3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4;s7;s11s12;s8s9s13;s12;s8s10s15;s7;s17;s1s5s9;s2s6s10;s1;s2;s18;s21;s22;s15;s7;s17;s17;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15055.inp" -scrdir="/scratch/" chk=000272911.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 000272911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 15 15 17 17 17 18 18 21 21 21 22 22 22 23 23 24 24 24 25 25 25 19 21 20 22 11 11 19 20 12 17 27 14 16 14 19 30 16 20 31 13 13 15 14 16 26 18 28 29 23 32 24 33 34 25 35 36 37 38 39 40 41 42 43 44 1.3792 1.4675 1.3845 1.4671 1.2342 1.2308 1.1992 1.1982 1.3675 1.4821 1.0394 1.358 1.3738 1.3953 1.4348 1.0499 1.4074 1.4287 1.0276 1.4246 1.454 1.4156 1.4498 1.4008 1.0848 1.5065 1.1182 1.1182 1.3303 1.0928 1.5124 1.1065 1.1049 1.5124 1.1062 1.1052 1.0824 1.0807 1.0968 1.0982 1.1011 1.0971 1.0974 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 19 20 12 12 17 14 14 14 19 16 16 20 3 3 4 7 7 13 11 11 12 8 8 9 12 12 16 8 8 10 7 7 7 18 18 28 17 17 23 1 1 5 2 2 6 1 1 1 24 24 33 2 2 2 25 25 35 18 18 37 21 21 21 39 39 40 22 22 22 42 42 43 1 2 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 21 22 17 27 27 16 19 30 30 20 31 31 4 13 13 13 15 15 12 14 14 9 13 13 16 26 26 10 15 15 18 28 29 28 29 29 23 32 32 5 9 9 6 10 10 24 33 34 33 34 34 25 35 36 35 36 36 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.7478 116.6633 123.678 120.1783 115.7543 118.8525 123.916 118.487 117.0242 124.624 117.59 116.8966 121.1338 119.33 119.5333 120.3748 120.5973 119.0203 122.0488 121.47 116.4811 115.8938 122.9348 121.1708 119.4379 120.0826 120.4435 117.259 122.8996 119.8402 112.573 110.1402 107.4 110.2132 110.3433 105.9233 122.3922 115.5913 122.0163 125.5626 104.8335 129.4125 125.2937 104.6613 129.879 110.1056 99.9922 108.3397 113.5184 113.0226 110.9877 110.1883 100.0913 108.2647 113.5505 112.9335 110.9575 122.8876 124.378 112.7342 111.4539 111.6753 111.3874 107.6453 107.3166 107.1245 111.41 111.823 111.3191 107.6776 107.1919 107.1776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 21 21 19 19 19 22 22 20 20 20 17 17 27 27 12 12 12 27 27 27 16 16 14 14 19 19 30 30 14 14 30 30 20 20 31 31 16 16 31 31 3 3 4 4 7 7 15 15 7 7 13 13 11 11 12 12 12 12 26 26 7 7 28 28 29 29 17 17 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 12 12 12 12 17 17 17 17 17 17 14 14 16 16 14 14 14 14 19 19 19 19 16 16 16 16 20 20 20 20 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 5 9 24 33 34 6 10 25 35 36 13 15 13 15 18 28 29 18 28 29 9 13 10 15 8 13 8 13 1 5 1 5 8 15 8 15 2 6 2 6 12 14 12 14 11 14 11 14 16 26 16 26 8 9 8 9 8 10 8 10 23 32 23 32 23 32 37 38 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -1.7878 173.5714 -74.9506 165.315 49.1123 -0.9692 174.7326 -74.8024 165.3404 49.1531 178.5944 -2.4219 6.0683 -174.948 -78.0664 45.3699 160.2779 94.7618 -141.8019 -26.894 176.7957 -2.9485 177.9902 -2.4056 -10.1383 169.6108 160.9101 -19.3408 148.3395 -36.5474 -22.8293 152.2837 -9.9115 170.4716 158.9299 -20.687 154.0632 -30.5089 -14.8484 160.5795 2.5396 -177.3525 -176.8483 3.2596 -6.4125 173.4846 174.5879 -5.515 -178.2348 3.9379 0.7625 -177.0648 -173.2827 6.9863 6.8196 -172.9114 3.4594 -176.9463 -178.7213 0.873 -174.1697 5.9956 62.4346 -117.4 -54.2011 125.9642 -179.8701 0.3111 -0.0459 -179.8647 -170.8239 -50.3821 69.3499 -59.6732 60.7685 -179.4994 67.8694 -171.6889 -51.9569 -171.6562 -51.1017 68.7515 -60.3154 60.239 -179.9078 67.1351 -172.3104 -52.4573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 91533 LenC2= 14224 LenP2D= 42979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.71D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00376 0.00443 0.00602 0.00625 0.00723 0.00793 0.00970 0.01227 0.01357 0.01385 0.01455 0.01475 0.01538 0.01601 0.01694 0.01721 0.01813 0.01866 0.01923 0.01955 0.01995 0.02064 0.02389 0.03014 0.03101 0.03766 0.04407 0.05020 0.05067 0.05114 0.05272 0.05583 0.05621 0.05679 0.05766 0.05858 0.05872 0.06444 0.06782 0.09927 0.10410 0.11579 0.11627 0.13467 0.13711 0.13788 0.14311 0.15493 0.15933 0.15974 0.15989 0.16001 0.16004 0.16005 0.16012 0.16027 0.16042 0.16067 0.16172 0.20728 0.20947 0.21455 0.21936 0.22064 0.22337 0.22845 0.23345 0.23848 0.24266 0.24487 0.24806 0.24939 0.25006 0.25010 0.25016 0.25058 0.25130 0.25787 0.27822 0.30791 0.31119 0.31714 0.31824 0.32461 0.32952 0.32997 0.33022 0.33104 0.33155 0.33353 0.33510 0.33615 0.33909 0.34018 0.34028 0.34110 0.34501 0.34580 0.35539 0.35769 0.36021 0.36122 0.36569 0.36942 0.38744 0.39955 0.40830 0.41753 0.42288 0.43183 0.44410 0.44493 0.46191 0.46866 0.48527 0.48989 0.51234 0.52368 0.59900 0.72540 0.73042 0.89761 0.99568 1.05352 1.22046 RFO step: Lambda=-1.53581824D-07. 1 2 3 0.00149121 0.00000116 0.00000000 0.00000072 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.66326 2.81733 2.67336 2.81849 2.49130 2.48117 2.35071 2.34753 2.59161 2.77813 1.95578 2.54853 2.56901 2.62434 2.66174 1.96100 2.65261 2.65682 1.93169 2.70585 2.76590 2.68463 2.76529 2.66649 2.06153 2.88023 2.09490 2.09125 2.56110 2.07744 2.89444 2.08188 2.08654 2.89381 2.08206 2.08652 2.06943 2.07521 2.09011 2.08566 2.08463 2.08997 2.08610 2.08442 2.01471 2.01151 2.17979 1.99228 2.11052 2.06896 2.22901 2.00299 2.05008 2.24441 2.04849 1.99022 2.07244 2.10067 2.11005 2.12018 2.11269 2.05029 2.10582 2.12511 2.05215 2.05485 2.14164 2.08670 2.08373 2.09320 2.10389 2.05594 2.16785 2.05922 1.99372 1.93049 1.85085 1.92020 1.90024 1.86230 2.17022 2.01352 2.09897 2.18069 1.84019 2.26180 2.18462 1.84042 2.25782 1.93493 1.80631 1.89452 1.95625 1.94367 1.92275 1.93846 1.80735 1.89180 1.95741 1.94247 1.92098 2.12042 2.12653 2.03614 1.91471 1.93514 1.93356 1.88968 1.88714 1.90244 1.91383 1.93790 1.93308 1.88825 1.88609 1.90339 -0.05482 3.05527 -1.49894 2.68379 0.64122 -0.04307 3.07309 -1.49073 2.68824 0.64838 -3.11519 0.03272 -0.01034 3.13758 -1.27704 0.90067 2.91336 1.90363 -2.20184 -0.18915 3.12190 -0.01542 3.12954 -0.03274 -0.21877 2.91868 2.97492 -0.17080 2.95778 -0.21733 -0.23713 2.87095 -0.29199 2.86898 2.86243 -0.25979 2.99099 -0.17750 -0.16308 2.95162 0.05651 -3.06951 -3.07724 0.07993 -0.02831 3.09834 3.10717 -0.04936 -3.14085 0.07425 0.00682 -3.06126 -3.10059 0.04536 0.05612 -3.08112 0.03691 -3.12541 3.10453 -0.05778 2.43726 -0.73758 0.25410 -2.92074 -1.78104 1.32731 3.09201 -0.03435 -0.01481 -3.14117 -3.05641 -0.97009 1.14460 -1.04760 1.03871 -3.12978 1.11541 -3.08146 -0.96676 -3.06587 -0.98016 1.13729 -1.05284 1.03287 -3.13287 1.10781 -3.08967 -0.97222 0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00007 0.00004 0.00004 0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00004 -0.00002 0.00003 0.00003 -0.00005 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00005 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00005 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 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-0.00006 -0.00008 -0.00005 0.00011 0.00018 -0.00013 0.00003 -0.00003 -0.00002 -0.00004 -0.00005 0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00005 0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00036 0.00079 -0.00042 -0.00040 -0.00031 0.00029 -0.00024 -0.00065 -0.00062 -0.00065 -0.00001 -0.00046 -0.00067 -0.00112 0.00050 0.00051 0.00061 0.00120 0.00121 0.00131 -0.00041 -0.00046 0.00027 0.00033 -0.00083 -0.00078 -0.00051 -0.00046 -0.00069 -0.00023 -0.00102 -0.00057 0.00079 0.00073 0.00083 0.00078 0.00075 0.00019 0.00071 0.00014 0.00086 0.00095 0.00077 0.00086 -0.00006 -0.00015 0.00037 0.00029 0.00002 -0.00007 -0.00041 -0.00050 0.00006 0.00002 0.00015 0.00010 0.00012 0.00017 0.00020 0.00026 -0.00083 -0.00061 -0.00095 -0.00073 -0.00081 -0.00059 0.00023 -0.00013 -0.00001 -0.00036 0.00008 0.00011 0.00008 0.00001 0.00004 0.00001 -0.00007 -0.00004 -0.00007 -0.00015 -0.00012 -0.00013 -0.00016 -0.00014 -0.00015 -0.00018 -0.00015 -0.00016 0.00009 0.00003 0.00017 -0.00004 0.00004 -0.00004 0.00009 0.00011 0.00002 -0.00004 0.00009 0.00008 -0.00008 0.00010 -0.00014 0.00015 0.00011 -0.00022 0.00003 0.00007 0.00001 0.00001 -0.00014 0.00001 -0.00004 -0.00012 0.00009 0.00009 0.00002 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00007 -0.00010 0.00000 -0.00003 -0.00004 0.00000 -0.00005 -0.00003 0.00003 0.00010 0.00005 -0.00011 0.00003 -0.00005 -0.00016 -0.00023 0.00037 0.00021 -0.00029 0.00008 -0.00006 0.00003 0.00004 -0.00003 0.00011 -0.00008 -0.00003 -0.00007 0.00011 -0.00012 -0.00003 0.00016 -0.00001 0.00001 -0.00001 0.00010 0.00007 -0.00016 0.00040 0.00022 -0.00003 -0.00009 -0.00050 -0.00003 -0.00012 0.00003 0.00009 -0.00014 0.00014 0.00002 -0.00016 0.00001 0.00014 0.00019 -0.00019 -0.00003 0.00003 -0.00004 0.00003 -0.00005 -0.00006 0.00000 0.00001 0.00000 0.00010 -0.00012 -0.00013 0.00025 0.00007 0.00007 -0.00013 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00094 0.00140 -0.00022 -0.00023 -0.00016 -0.00004 -0.00026 -0.00034 -0.00029 -0.00038 0.00034 0.00025 -0.00074 -0.00083 0.00032 0.00068 0.00073 0.00147 0.00183 0.00188 -0.00024 -0.00053 -0.00017 0.00045 -0.00024 0.00004 0.00024 0.00052 -0.00013 0.00036 -0.00064 -0.00015 0.00162 0.00104 0.00120 0.00062 0.00021 -0.00003 0.00061 0.00037 0.00076 0.00053 -0.00002 -0.00025 -0.00004 0.00018 0.00004 0.00026 -0.00027 -0.00008 -0.00035 -0.00017 0.00041 0.00011 0.00019 -0.00011 0.00001 0.00063 -0.00018 0.00044 -0.00189 -0.00226 -0.00241 -0.00278 -0.00202 -0.00240 -0.00046 -0.00053 -0.00007 -0.00013 0.00024 0.00029 0.00027 0.00014 0.00018 0.00016 0.00017 0.00022 0.00020 0.00002 0.00000 0.00006 -0.00009 -0.00011 -0.00004 0.00005 0.00004 0.00010 2.66336 2.81736 2.67352 2.81845 2.49134 2.48112 2.35080 2.34764 2.59163 2.77810 1.95587 2.54861 2.56893 2.62444 2.66159 1.96115 2.65272 2.65660 1.93172 2.70593 2.76591 2.68464 2.76515 2.66651 2.06149 2.88011 2.09500 2.09134 2.56112 2.07743 2.89441 2.08190 2.08657 2.89382 2.08208 2.08651 2.06937 2.07511 2.09011 2.08563 2.08459 2.08997 2.08605 2.08439 2.01474 2.01161 2.17984 1.99217 2.11055 2.06892 2.22885 2.00277 2.05045 2.24462 2.04820 1.99031 2.07238 2.10069 2.11009 2.12015 2.11280 2.05021 2.10579 2.12504 2.05226 2.05472 2.14160 2.08685 2.08372 2.09321 2.10388 2.05604 2.16792 2.05905 1.99413 1.93071 1.85082 1.92010 1.89974 1.86227 2.17010 2.01355 2.09905 2.18055 1.84032 2.26182 2.18445 1.84043 2.25797 1.93512 1.80612 1.89449 1.95628 1.94363 1.92279 1.93841 1.80728 1.89180 1.95742 1.94247 1.92108 2.12030 2.12639 2.03640 1.91478 1.93521 1.93343 1.88964 1.88715 1.90245 1.91380 1.93794 1.93306 1.88823 1.88608 1.90343 -0.05388 3.05666 -1.49915 2.68356 0.64106 -0.04311 3.07282 -1.49107 2.68794 0.64800 -3.11486 0.03297 -0.01108 3.13675 -1.27671 0.90136 2.91409 1.90511 -2.20001 -0.18727 3.12165 -0.01596 3.12937 -0.03229 -0.21901 2.91872 2.97516 -0.17029 2.95765 -0.21697 -0.23777 2.87080 -0.29037 2.87002 2.86364 -0.25917 2.99119 -0.17753 -0.16247 2.95199 0.05727 -3.06898 -3.07726 0.07968 -0.02836 3.09852 3.10721 -0.04910 -3.14112 0.07417 0.00647 -3.06143 -3.10018 0.04547 0.05631 -3.08123 0.03691 -3.12478 3.10435 -0.05734 2.43537 -0.73984 0.25169 -2.92353 -1.78306 1.32491 3.09154 -0.03488 -0.01488 -3.14130 -3.05616 -0.96980 1.14487 -1.04746 1.03889 -3.12961 1.11558 -3.08124 -0.96657 -3.06585 -0.98016 1.13735 -1.05293 1.03276 -3.13291 1.10786 -3.08963 -0.97212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000017 0.007638 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.343212e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 15 15 17 17 17 18 18 21 21 21 22 22 22 23 23 24 24 24 25 25 25 19 21 20 22 11 11 19 20 12 17 27 14 16 14 19 30 16 20 31 13 13 15 14 16 26 18 28 29 23 32 24 33 34 25 35 36 37 38 39 40 41 42 43 44 1.4093 1.4909 1.4147 1.4915 1.3183 1.313 1.2439 1.2423 1.3714 1.4701 1.035 1.3486 1.3595 1.3887 1.4085 1.0377 1.4037 1.4059 1.0222 1.4319 1.4637 1.4206 1.4633 1.411 1.0909 1.5242 1.1086 1.1066 1.3553 1.0993 1.5317 1.1017 1.1042 1.5313 1.1018 1.1041 1.0951 1.0982 1.106 1.1037 1.1031 1.106 1.1039 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 19 20 12 12 17 14 14 14 19 16 16 20 3 3 4 7 7 13 11 11 12 8 8 9 12 12 16 8 8 10 7 7 7 18 18 28 17 17 23 1 1 5 2 2 6 1 1 1 24 24 33 2 2 2 25 25 35 18 18 37 21 21 21 39 39 40 22 22 22 42 42 43 1 2 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 21 22 17 27 27 16 19 30 30 20 31 31 4 13 13 13 15 15 12 14 14 9 13 13 16 26 26 10 15 15 18 28 29 28 29 29 23 32 32 5 9 9 6 10 10 24 33 34 33 34 34 25 35 36 35 36 36 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.4346 115.2513 124.8929 114.1492 120.9241 118.5429 127.7128 114.7632 117.4611 128.5952 117.3699 114.0313 118.742 120.3593 120.8972 121.4774 121.0485 117.4732 120.6549 121.76 117.5793 117.734 122.7067 119.5589 119.3888 119.9315 120.544 117.7966 124.2087 117.9845 114.2318 110.609 106.0459 110.0192 108.8758 106.702 124.3444 115.3664 120.2618 124.9442 105.4349 129.5918 125.1692 105.4481 129.3638 110.8633 103.4942 108.5481 112.0849 111.3641 110.1656 111.0658 103.5534 108.3922 112.1511 111.2954 110.0641 121.4912 121.8409 116.6625 109.7049 110.8753 110.7846 108.2704 108.1249 109.0017 109.6546 111.0335 110.7576 108.1887 108.065 109.0561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 21 21 19 19 19 22 22 20 20 20 17 17 27 27 12 12 12 27 27 27 16 16 14 14 19 19 30 30 14 14 30 30 20 20 31 31 16 16 31 31 3 3 4 4 7 7 15 15 7 7 13 13 11 11 12 12 12 12 26 26 7 7 28 28 29 29 17 17 32 32 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 12 12 12 12 17 17 17 17 17 17 14 14 16 16 14 14 14 14 19 19 19 19 16 16 16 16 20 20 20 20 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 5 9 24 33 34 6 10 25 35 36 13 15 13 15 18 28 29 18 28 29 9 13 10 15 8 13 8 13 1 5 1 5 8 15 8 15 2 6 2 6 12 14 12 14 11 14 11 14 16 26 16 26 8 9 8 9 8 10 8 10 23 32 23 32 23 32 37 38 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -3.1407 175.054 -85.8827 153.7697 36.7393 -2.4677 176.0749 -85.4126 154.0246 37.1493 -178.4875 1.875 -0.5924 179.7701 -73.1688 51.6048 166.9232 109.0702 -126.1561 -10.8378 178.8715 -0.8836 179.3095 -1.8758 -12.5348 167.2283 170.4505 -9.7864 169.4685 -12.4519 -13.5866 164.4931 -16.7297 164.3803 164.0054 -14.8846 171.371 -10.17 -9.3438 169.1153 3.2377 -175.8701 -176.3128 4.5795 -1.6222 177.5218 178.0278 -2.8281 -179.9575 4.2541 0.3909 -175.3975 -177.6506 2.5987 3.2154 -176.5354 2.1147 -179.0727 177.8766 -3.3107 139.6448 -42.2601 14.5586 -167.3463 -102.0461 76.049 177.1588 -1.9684 -0.8483 -179.9755 -175.1192 -55.5823 65.581 -60.0231 59.5138 -179.3229 63.9083 -176.5548 -55.3915 -175.6612 -56.1588 65.162 -60.3234 59.1791 -179.5002 63.4726 -177.025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.5863 -1.8806 12.7614 -0.1327 -12.6287 -16.4071 7.5863 -1.8806 32.9130 112.2308 15.8958 118.1329 53.5880 -15.4938 -6.7280 6.8864 -8.0337 -12.2327 -7438.7701 -6251.8531 -443.3134 -111.2032 77.4917 81.0925 134.8308 -139.4076 87.8739 -2061.0327 -1394.2028 -1134.7217 -24.8259 -11.6589 48.6700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.1796999999998 AuxInfo=1/0/N:23,25,24,18,22,21,17,15,12,16,13,14,20,19,7,8,10,9,11,6,5,3,4,2,1/E:(22,23)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:44OOO1O1O1O1NN2NNNC3C3C3C3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4;s7;s11s12;s8s9s13;s12;s8s10s15;s7;s17;s1s5s9;s2s6s10;s1;s2;s18;s21;s22;s15;s7;s17;s17;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.748875 0.000000 6.039031 8.652242 0.000000 3.933354 8.449036 2.264209 0.000000 2.354131 5.679374 6.499032 4.929080 0.000000 5.693874 2.359876 7.706251 6.981007 3.824354 0.000000 7.138899 7.031110 2.577080 4.222668 6.753907 6.719727 0.000000 4.203001 4.248309 4.853799 4.226631 2.900624 2.951167 4.246346 0.000000 2.242059 6.458866 4.217677 2.588719 2.400969 4.730329 4.932369 2.343191 0.000000 6.427557 2.244443 6.415694 6.373287 4.677574 2.394845 4.843160 2.366077 4.708657 0.000000 4.771332 7.808548 1.318341 1.312976 5.213110 6.638526 2.910682 3.769367 2.902643 5.623554 0.000000 6.016105 5.952761 2.847858 3.717784 5.445155 5.427255 1.371422 2.875084 3.775919 3.713847 2.515882 0.000000 4.667119 6.385977 2.386725 2.388504 4.475128 5.340010 2.473727 2.468361 2.464744 4.192758 1.431876 1.463652 0.000000 3.594505 5.587996 3.727386 2.880285 3.062120 4.202907 3.774312 1.348622 1.388741 3.599271 2.529305 2.503362 1.463330 0.000000 6.361136 4.611823 4.263869 4.852632 5.289144 4.424250 2.430795 2.448700 4.185579 2.412518 3.785063 1.420647 2.465572 2.797483 0.000000 5.555092 3.617747 5.037255 5.002101 4.161444 3.077895 3.706202 1.359464 3.586877 1.403702 4.220285 2.444738 2.789198 2.327871 1.411048 0.000000 8.507387 7.191848 3.906108 5.689679 7.902163 7.327155 1.470125 5.220724 6.274795 5.188716 4.377561 2.519669 3.857729 5.021965 2.945405 4.355839 0.000000 9.115739 7.066883 4.839808 6.482941 8.472425 7.294867 2.514676 5.631886 6.907400 5.244045 5.218023 3.253797 4.594092 5.614077 3.322678 4.634983 1.524150 0.000000 1.409339 6.423738 5.596928 3.820197 1.243940 4.498157 6.232579 2.890035 1.408530 5.070191 4.287954 5.001618 3.802951 2.511104 5.152128 4.244542 7.512799 8.113853 0.000000 6.419563 1.414679 7.513286 7.136540 4.476777 1.242258 6.161115 2.935668 5.101771 1.405930 6.580423 4.958137 5.184577 4.277119 3.749371 2.531644 6.569816 6.531845 5.107884 0.000000 1.490868 8.324662 7.498192 5.375427 2.782133 6.230116 8.553974 5.295319 3.629981 7.329395 6.238647 7.387866 6.087018 4.915833 7.601308 6.649318 9.892246 10.497801 2.452288 7.088403 0.000000 8.335781 1.491481 9.957454 9.551981 6.227562 2.786943 8.457074 5.343237 7.372302 3.631286 9.032815 7.333538 7.636159 6.686800 6.031054 4.938470 8.654308 8.458362 7.104567 2.454793 8.693532 0.000000 10.016076 6.798109 6.144045 7.687603 9.121781 7.423051 3.701367 6.228011 7.817725 5.306963 6.427872 4.229621 5.634073 6.466733 3.874307 5.048535 2.547654 1.355276 8.917316 6.525034 11.335195 8.143228 0.000000 2.489017 8.986802 7.916325 5.861871 3.373379 7.109431 9.052190 6.001043 4.332667 8.003047 6.730062 7.945161 6.659517 5.580905 8.204856 7.313001 10.380605 11.164184 3.222578 7.838309 1.531671 9.392891 12.016080 0.000000 9.000941 2.492269 10.494447 10.127519 7.103340 3.365917 8.954240 6.050632 8.049547 4.342475 9.602763 7.887532 8.231871 7.348523 6.599038 5.601139 9.092727 8.648269 7.854498 3.222541 9.395925 1.531338 8.249989 10.276003 0.000000 7.437981 4.589594 4.952650 5.831549 6.264904 4.896391 2.683283 3.421902 5.274184 2.641946 4.684621 2.180580 3.463859 3.886278 1.090916 2.178470 2.605702 2.728330 6.208414 4.019509 8.655373 6.048843 2.975576 9.253126 6.538542 0.000000 7.077008 7.933750 1.726484 3.722713 7.015413 7.427239 1.034953 4.770390 4.972789 5.711146 2.457284 2.028123 2.577103 4.023506 3.325740 4.472687 2.190025 3.229598 6.339582 6.979299 8.527306 9.335480 4.515003 8.982190 9.837249 3.702064 0.000000 8.706905 6.728938 4.580356 6.201942 7.837969 7.142782 2.130143 5.188970 6.476749 4.856883 4.904575 2.808445 4.197514 5.180835 2.855821 4.200565 1.108575 2.169981 7.603814 6.260449 10.018848 8.214919 2.683361 10.411350 8.776591 2.334152 2.945262 0.000000 9.179419 8.276418 3.987558 6.034719 8.740226 8.402819 2.070095 6.171184 6.982863 6.273401 4.749723 3.359065 4.529265 5.821080 3.995264 5.396446 1.106640 2.153841 8.271523 7.659642 10.590377 9.745409 3.137371 11.010736 10.193902 3.700576 2.321817 1.777284 0.000000 2.319256 7.439413 3.728457 1.740999 3.263339 5.715275 4.980927 3.246338 1.037716 5.596232 2.455022 4.023928 2.573463 2.052495 4.729600 4.374769 6.410451 7.098078 2.099733 6.076772 3.796504 8.379783 8.134459 4.443110 9.006910 5.810457 4.806523 6.738976 6.989436 0.000000 7.394497 2.248196 6.805249 7.051977 5.628351 3.219899 4.907672 3.264546 5.592416 1.022208 6.171243 3.984426 4.752707 4.395331 2.573014 2.081973 4.960192 4.938877 6.026588 2.047454 8.311473 3.731856 4.778091 8.923743 4.419309 2.374877 5.864621 4.484186 6.036616 6.435426 0.000000 8.997321 7.544996 4.640325 6.241714 8.588588 7.500300 2.750446 5.808407 6.858973 5.680477 5.055321 3.470179 4.599056 5.658072 3.753051 4.969913 2.228719 1.099332 8.111987 6.883307 10.413379 8.875275 2.132364 11.180196 8.940876 3.381438 3.235318 3.119213 2.668120 6.948774 5.523073 0.000000 2.050103 9.160036 7.908403 5.695997 3.766502 6.966737 9.153876 6.075145 4.274354 8.147697 6.686863 8.037427 6.684438 5.603086 8.334790 7.430761 10.529816 11.076315 3.278911 7.891495 1.101685 9.484911 11.960716 2.197408 10.067203 9.396598 9.054520 10.748155 11.197261 4.252565 9.147229 10.893782 0.000000 2.118753 7.656777 8.021145 6.009375 2.445920 5.537442 8.779844 5.121798 3.906093 6.919897 6.720139 7.527232 6.343764 5.025548 7.536001 6.434784 10.042281 10.553936 2.563204 6.487103 1.104151 7.879048 11.282014 2.190285 8.562597 8.542433 8.877903 10.106635 10.826153 4.318673 7.911314 10.507850 1.808742 0.000000 9.168774 2.051497 10.660117 10.348110 6.965843 3.774835 9.041911 6.121793 8.186706 4.276523 9.780334 7.976776 8.368150 7.468183 6.632996 5.628600 9.127562 8.973283 7.906444 3.284178 9.482863 1.101777 8.552660 10.061536 2.198004 6.548234 9.953168 8.574846 10.194604 9.204279 4.178870 9.490749 10.325120 8.665352 0.000000 7.671769 2.117270 9.955947 9.307877 5.540720 2.454184 8.708222 5.166615 6.967539 3.899513 8.930113 7.489288 7.583082 6.473814 6.290173 5.045374 9.074937 8.991043 6.508726 2.562761 7.882323 1.104138 8.818806 8.563053 2.189119 6.489109 9.516454 8.672754 10.162271 7.990148 4.241368 9.358410 8.670120 7.007791 1.807688 0.000000 10.613545 7.088074 6.911676 8.383353 9.737552 7.739046 4.590220 6.840149 8.467560 5.795210 7.169207 5.044456 6.378371 7.138989 4.626463 5.667268 3.545630 2.141626 9.539102 6.882010 11.920363 8.329028 1.095098 12.699956 8.236957 3.748718 5.355805 3.774077 4.072859 8.791737 5.265195 2.481419 12.497633 11.820618 8.759912 9.064108 0.000000 10.334221 6.570809 6.625302 8.153215 9.245382 7.489072 4.072839 6.395857 8.126418 5.236108 6.873285 4.535077 5.990949 6.746658 4.004933 5.133244 2.813637 2.147801 9.155513 6.470134 11.602437 7.937210 1.098152 12.184744 8.170333 2.981292 4.952047 2.499681 3.384750 8.518098 4.550236 3.120385 12.306441 11.513983 8.215397 8.659801 1.866670 0.000000 3.442043 9.634011 9.017929 6.942970 4.175588 7.751637 10.139709 6.945485 5.384740 8.839857 7.830982 9.011308 7.742266 6.619460 9.209414 8.250441 11.455285 12.219425 4.195310 8.548715 2.170657 9.900571 13.040311 1.106039 10.779824 10.243461 10.085017 11.461788 12.100830 5.518603 9.764403 12.238223 2.537921 2.553678 10.538189 8.997013 13.707477 13.193091 0.000000 2.722440 9.708764 7.575217 5.500151 4.058718 7.858850 8.979613 6.389244 4.460351 8.525825 6.481128 7.986381 6.638307 5.752702 8.426905 7.689428 10.353471 11.217600 3.628561 8.515844 2.183779 10.229296 12.159726 1.103684 11.111380 9.494233 8.787581 10.441359 10.887821 4.327976 9.423851 11.200497 2.551295 3.107019 10.905110 9.454817 12.879820 12.358286 1.790763 0.000000 2.799827 8.335491 7.747094 5.872500 2.914472 6.647600 8.654004 5.536209 4.156236 7.402331 6.568465 7.527036 6.348647 5.241944 7.689090 6.778436 9.913499 10.752739 3.039148 7.264816 2.182224 8.781270 11.542168 1.103141 9.784108 8.700581 8.661792 9.838271 10.563773 4.438810 8.272633 10.872694 3.110393 2.514692 9.370857 7.973894 12.269740 11.621127 1.788679 1.796630 0.000000 9.645915 3.444357 11.525045 11.053952 7.744492 4.164228 10.044383 6.990577 8.884862 5.390866 10.593579 8.955312 9.237736 8.282897 7.680652 6.637033 10.198249 9.745363 8.563457 4.192185 9.901098 2.169664 9.324959 10.777292 1.105966 7.640102 10.916315 9.873256 11.299499 9.851166 5.488210 10.023026 10.541154 8.994408 2.539745 2.548711 9.275963 9.234618 11.186986 11.672313 10.306460 0.000000 9.726211 2.733327 10.619200 10.480407 7.855273 4.057140 8.868820 6.447555 8.575310 4.485233 9.836806 7.924274 8.451184 7.731159 6.587157 5.782928 8.833973 8.267406 8.534578 3.638016 10.235322 2.185657 7.717433 11.114266 1.103917 6.348282 9.800282 8.497281 9.916549 9.504242 4.333272 8.597308 10.913943 9.456802 2.552467 3.107927 7.618027 7.601791 11.677351 11.900703 10.599399 1.789970 0.000000 8.351107 2.799733 9.953463 9.491531 6.638541 2.898397 8.571439 5.582048 7.450162 4.162199 9.031240 7.474907 7.713710 6.810104 6.282663 5.254489 8.822820 8.335408 7.280431 3.033043 8.786116 2.181504 8.058768 9.786268 1.103029 6.328889 9.399508 8.634463 9.926119 8.365760 4.426433 8.503633 9.378573 7.975058 3.110462 2.514750 8.016259 8.121939 10.311187 10.598671 9.392381 1.787851 1.797336 0.000000 0.1790335 0.1618001 0.0878358 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= 271 271 271 272 273 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 91533 LenC2= 14122 LenP2D= 42694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.35D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1267.69654548868 -1267.79657223649 -0.100026747804 -1266.22140142200 1.575170814484 -1268.08981011181 -1.868408689812 -1268.21714608138 -0.127335969562 -1268.06404607228 0.153100009094 -1268.31808774283 -0.254041670547 -1268.34212977291 -0.024042030085 -1268.34459497649 -0.002465203570 -1268.34548020871 -0.000885232224 -1268.34557879681 -0.000098588106 -1268.34560343993 -0.000024643114 -1268.34576134120 -0.000157901267 -1268.34575943165 0.000001909541 -1268.34576221190 -0.000002780246 -1268.34576213911 0.000000072789 -1268.34576236001 -0.000000220902 -1268.34576238886 -0.000000028851 -1268.34576239058 -0.000000001718 -1268.34576239072 -0.000000000138 -1268.34576239070 0.000000000024 -1268.34576239 21 1.263824326878e+03 -7.408554620490e+03 2.655785085835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.12232442e-01 1.99610110e+00 -5.05837227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 7 7 7 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 1 -0.008278834 -0.007339440 0.011289556 -0.008902565 0.006296026 -0.012448608 -0.097316345 -0.010667983 -0.008708462 0.056738294 -0.076294655 0.027403171 0.035492719 0.040779321 -0.043133929 0.037319383 -0.037328714 0.044662558 -0.025757786 0.005971356 -0.004499971 -0.005881292 0.005270695 -0.002257231 0.004142995 -0.003469957 0.005548930 0.001951786 -0.010472656 0.000133599 0.029599617 0.065958828 -0.015307536 -0.005984104 -0.011836982 -0.000223820 0.014302218 0.019650539 -0.002074614 0.004601561 -0.000537798 -0.000241147 -0.002163674 0.002265914 -0.001528395 0.011032037 -0.009487586 0.005589798 0.005852358 -0.010288108 -0.013319547 0.010823951 -0.010467933 0.000690440 -0.049847793 -0.031736277 0.033396529 -0.050581550 0.028592189 -0.039040346 0.000833730 -0.001612761 0.011289884 0.001702213 0.002633155 -0.010489641 -0.014337122 0.019353846 0.008377267 0.003976627 -0.003340141 -0.011061343 0.002542247 0.002316724 0.011989338 -0.002293363 0.003928593 0.000159126 0.015178383 0.004756886 -0.000408213 -0.002169336 -0.005064995 0.003089877 0.007133071 0.001872530 0.003245376 0.002221380 0.016330647 -0.007121563 0.005554937 -0.002904768 0.002480942 0.000504544 0.000483365 0.003779889 0.007648513 0.001192800 -0.003623050 0.002369038 -0.001529635 -0.000330230 0.007283523 0.000193633 0.004304969 0.001815485 0.002201248 0.000701696 0.000318602 0.002994700 0.010128504 -0.003600439 -0.000418724 -0.012881029 0.005669368 -0.001172858 0.001701330 -0.002405958 -0.003617288 0.002806018 0.000171426 0.002442264 -0.000184363 0.005222228 0.002482329 -0.000878567 -0.003187568 0.003689866 -0.002776971 0.000705497 -0.002068196 -0.000230217 0.097316345 0.019388196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1268.38055341661 -1268.38059154226 -0.000038125651 -1268.38059080689 0.000000735371 -1268.38059167120 -0.000000864310 -1268.38059177163 -0.000000100439 -1268.38059187058 -0.000000098950 -1268.38059187445 -0.000000003869 -1268.38059187473 -0.000000000275 -1268.38059187467 0.000000000060 -1268.38059187474 -0.000000000074 -1268.38059187 10 1.262737249070e+03 -7.361005372786e+03 2.632648900425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804246 -18.795975 -18.794447 -18.794256 -18.756833 -18.750227 -14.209784 -14.058574 -14.043307 -14.042899 -14.004014 -10.056320 -10.048882 -10.017599 -10.009575 -9.998820 -9.983137 -9.966086 -9.957771 -9.949810 -9.932893 -9.924873 -9.919396 -9.894968 -9.887677 -1.098144 -1.014146 -1.006995 -0.942535 -0.935064 -0.928550 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0.224454 0.227415 0.239802 0.243753 0.248668 0.252857 0.256663 0.257162 0.260852 0.265516 0.270667 0.273336 0.280615 0.282246 0.286428 0.295291 0.299725 0.303185 0.308201 0.311062 0.313786 0.323000 0.324708 0.334140 0.338034 0.346876 0.350015 0.360997 0.365761 0.369374 0.373722 0.380992 0.393084 0.393742 0.402381 0.410390 0.415498 0.420326 0.439903 0.452257 0.460922 0.471940 0.477155 0.485342 0.502160 0.508684 0.515037 0.522347 0.538021 0.547084 0.549525 0.557749 0.561297 0.565858 0.572390 0.576734 0.582626 0.591063 0.622934 0.623478 0.645595 0.652222 0.676331 0.693782 0.698511 0.722082 0.735052 0.737724 0.751407 0.759182 0.773263 0.775637 0.782488 0.788399 0.805578 0.815208 0.823885 0.832301 0.845033 0.851473 0.856941 0.865577 0.885677 0.899202 0.907207 0.924035 0.928299 0.933372 0.942163 0.957505 0.973367 0.987544 1.003586 1.012225 1.025902 1.040049 1.042704 1.057834 1.076161 1.079765 1.082275 1.086724 1.094599 1.104555 1.115451 1.116402 1.127527 1.138231 1.167023 1.183192 1.202632 1.214324 1.234188 1.241780 1.272620 1.300946 1.313153 1.352137 1.382181 1.407225 1.510262 1.528899 1.573958 1.603503 1.649336 1.699141 1.707335 1.713364 1.751307 22.281742 22.373767 22.380232 22.386381 22.485790 22.494370 22.513895 22.554735 22.582897 22.611300 22.618699 22.653474 22.670218 22.721163 31.356260 31.463686 31.509413 31.517906 31.571834 41.461995 41.507316 41.515924 41.525380 41.542863 41.558775 29.116417 29.116175 29.116969 29.116868 29.116879 29.116867 22.047474 22.043943 22.042792 22.044769 22.043837 15.959154 15.959167 15.956275 15.956319 15.956574 15.953715 15.958378 15.959826 15.959737 15.956960 15.952304 15.956893 15.956892 15.956901 2.441496 2.411398 2.415680 2.704956 2.726983 2.516193 2.270143 1.943573 2.065611 2.051521 1.943987 1.721311 1.671886 1.609811 1.629314 1.832245 1.668535 1.725297 1.835085 1.719836 1.592786 1.541940 1.600672 1.399456 1.676134 1.598516 1.984956 1.690870 1.711739 1.602887 1.848600 1.687203 1.839242 1.464324 1.510813 1.341222 1.459647 1.335122 1.427013 1.462127 1.591037 1.768505 1.881293 2.107986 1.405512 1.394040 1.355302 1.359766 1.316951 1.343506 1.406873 1.379675 1.365729 1.634577 1.660086 1.708150 2.391623 2.335841 1.530814 2.211518 2.012546 2.336219 2.025921 2.450414 2.338291 2.011085 1.690368 2.352787 2.488588 1.759587 1.969191 1.609305 2.358923 2.363071 2.027266 2.447222 2.175603 2.494674 1.645335 1.657373 1.993325 1.618753 1.473108 1.287151 1.256468 1.529933 1.306672 1.465380 2.125729 1.772322 1.887448 1.853745 1.886019 1.621032 0.894152 0.949503 1.213403 1.667920 1.382516 1.556383 1.623123 1.510174 1.957161 1.498302 1.263932 2.002524 1.082333 1.626687 1.546673 1.838633 1.957980 1.737557 1.739495 1.709678 1.441822 1.536868 1.590833 1.450806 1.700058 1.464339 1.559998 1.502362 2.303312 1.493451 1.638159 1.673634 1.884655 2.155320 1.524696 1.674946 2.165527 2.070005 1.694806 1.872766 1.767074 2.103535 1.765445 1.939482 2.001119 2.199693 1.996395 2.134754 1.849666 2.021730 2.248304 2.065946 2.030813 2.013299 2.227477 2.263733 2.003524 2.433714 2.389576 2.373556 2.285247 2.325488 2.038770 2.872876 2.454811 2.575388 2.833964 2.605507 2.335625 2.888500 2.234050 2.444682 2.398878 2.191862 2.289885 2.432218 2.489347 2.230148 2.569567 2.596623 2.395614 2.412293 2.580958 2.545112 2.429896 2.663729 2.684819 2.482784 2.636030 2.610529 2.620905 2.737449 2.619879 2.726332 2.756762 2.838901 2.794118 2.681101 2.928724 2.848509 2.721595 2.836906 2.921572 2.811298 2.646928 2.579311 2.990569 2.640985 2.687139 2.825750 2.767797 2.829052 2.831089 2.533702 2.745698 2.571722 2.580366 2.626375 2.866523 2.695076 2.748377 2.833604 2.813780 2.748227 2.866868 3.063740 2.908775 2.965602 2.897279 3.067196 3.008497 2.958008 3.509001 2.952241 3.996002 4.031395 3.839693 4.058356 4.840054 5.055401 5.110707 5.201793 5.258730 5.341748 57.409877 57.396932 57.395250 57.395809 57.406521 57.406577 57.408940 57.395354 57.406836 57.380547 57.380489 57.394754 57.395754 57.388765 80.065260 80.071882 80.072867 80.071457 80.072322 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0.18208 0.45219 0.41881 1.13271 0.85890 0.98168 0.94814 1.18156 1.04201 1.07801 0.33954 0.30660 0.39122 1.13255 0.85912 0.98100 0.84689 1.19130 1.13594 1.04736 0.32434 0.32783 0.35079 1.13255 0.85912 0.98162 0.84641 1.13585 1.19827 1.04063 0.30079 0.36928 0.32759 1.15912 0.83112 0.81917 0.74629 0.95083 1.02506 1.14013 0.08091 0.19944 0.43351 1.15962 0.83036 0.88032 0.74897 1.15408 0.90035 0.91581 0.25010 -0.13066 0.26957 1.15911 0.83107 0.82509 0.75052 0.96683 1.03655 1.13007 0.12149 0.19330 0.42721 1.15909 0.83114 0.82259 0.74524 0.99362 0.99977 1.14156 0.17394 0.17384 0.40907 1.15963 0.83052 0.88520 0.66522 0.94445 0.98450 0.98600 0.05522 0.15745 0.29488 1.17441 0.81401 0.77002 0.29141 0.85846 0.93111 0.77580 -0.08633 -0.12901 0.16116 1.17415 0.81400 0.73881 0.42913 0.89283 0.79717 0.93364 0.00067 -0.03908 0.22890 1.17438 0.81402 0.77637 0.25797 0.89144 0.87203 0.79164 0.14487 -0.02770 0.17303 1.17416 0.81409 0.73402 0.56009 0.89845 0.91376 0.87208 0.07224 0.17436 0.29625 1.17439 0.81406 0.77777 0.25553 0.92619 0.83900 0.78827 0.13168 -0.13709 0.18360 1.17429 0.81425 0.73336 0.67122 0.88444 0.85523 0.91076 0.17495 0.14598 0.13393 1.17451 0.81417 0.76441 0.44036 0.74299 0.91913 0.90309 0.22708 -0.03756 0.06517 1.17451 0.81431 0.80075 0.15130 0.85582 0.81407 0.79519 0.11770 0.08647 0.13048 1.17451 0.81432 0.80073 0.14277 0.85016 0.80935 0.80562 0.12172 0.08665 0.12146 1.17445 0.81420 0.75113 0.60228 0.67957 0.95817 0.93596 0.06901 0.13953 0.12987 1.17445 0.81421 0.75119 0.60248 0.74562 0.89926 0.92753 0.09843 0.11701 0.12390 1.17446 0.81430 0.75535 0.58915 0.75055 0.92977 0.92867 0.27854 0.10965 0.23740 1.17423 0.81441 0.72814 0.67215 0.92203 0.91558 0.87978 0.21076 0.20003 0.14538 1.17423 0.81441 0.72809 0.67200 0.92523 0.91307 0.87941 0.21552 0.19674 0.14271 0.51223 0.22860 0.46540 0.18396 0.51079 0.26069 0.50986 0.24761 0.45882 0.15515 0.48849 0.17092 0.51222 0.24927 0.51605 0.25989 0.51004 0.25130 0.51616 0.26075 0.50982 0.24762 0.51136 0.25992 0.51193 0.27173 0.50713 0.27727 0.50854 0.26326 0.50829 0.24428 0.50689 0.27454 0.50894 0.26895 0.50802 0.24115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O N N N 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 H -0.298247 -0.319629 -0.274540 -0.260381 -0.197134 -0.192113 -0.385580 0.021482 -0.441241 -0.449869 0.036922 0.438941 0.029773 0.131958 -0.509498 0.246592 -0.498402 -0.013340 0.259401 0.272723 -0.254163 -0.254069 -0.567855 -0.662479 -0.661404 0.259170 0.350644 0.228527 0.242530 0.386038 0.340593 0.238501 0.224055 0.238656 0.223086 0.242559 0.228715 0.216333 0.215603 0.228196 0.247432 0.218569 0.222110 0.250835 0.00000 -9.42156875e-01 2.14096429e+00 -6.29971770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3947 5.4418 -1.6012 6.1572 -127.1222 -133.9653 -145.4686 -17.4811 5.1501 0.0036 8.3965 1.5534 -9.9499 -17.4811 5.1501 0.0036 17.2771 150.3174 3.9378 136.0879 28.8287 -6.6189 -6.3499 10.0937 -15.0654 -13.0531 -6959.9452 -7127.0740 -421.9544 78.7549 -34.9797 123.4261 189.4503 -125.8734 125.7782 -2092.1197 -1265.1832 -1306.8703 9.7520 -0.6390 70.1523 0 -1268.3805919 3.499E-9 3.179E-5 6.2425556,1.1549331,-7.3974888,-12.9967463,3.8289763,0.0026838 C01 [X(C14H19N5O6)] -0.9421569 2.1409643 -0.6299718 @ 0.000008520 -0.000001488 0.000028549 0.000026410 0.000058547 0.000004937 0.000021778 0.000000748 -0.000004400 -0.000051198 0.000049675 -0.000017723 0.000032333 0.000028949 -0.000003848 0.000035233 0.000001650 0.000031241 -0.000024337 0.000013794 0.000032150 0.000008474 0.000059571 0.000045858 0.000107777 -0.000003448 0.000055079 0.000076571 0.000066998 0.000062944 0.000009767 -0.000070893 0.000054218 -0.000000893 0.000012006 -0.000011408 0.000050437 0.000048757 -0.000013121 -0.000091147 -0.000038105 -0.000025632 -0.000004289 0.000015340 0.000003112 0.000013461 -0.000077944 -0.000072066 0.000061028 -0.000016727 0.000036302 -0.000004345 -0.000008285 0.000002904 -0.000075607 -0.000017076 -0.000035119 -0.000087326 -0.000082013 -0.000068198 0.000000058 -0.000002863 -0.000038052 -0.000000334 -0.000005077 -0.000007367 0.000002470 0.000047687 -0.000031511 0.000017723 0.000001890 0.000009308 -0.000012994 0.000003118 -0.000004749 0.000005215 -0.000007188 -0.000003428 0.000003421 -0.000022169 -0.000033202 -0.000016469 0.000012614 -0.000019498 -0.000026219 0.000001460 0.000016872 -0.000043000 -0.000021483 -0.000018014 -0.000025117 -0.000006573 0.000003539 -0.000007337 -0.000004133 -0.000004534 -0.000012630 0.000000531 0.000008783 0.000004775 0.000008460 -0.000002229 -0.000007325 0.000003347 -0.000007813 -0.000005261 -0.000001690 0.000004087 -0.000009123 -0.000021996 -0.000003398 0.000007816 -0.000021879 0.000015591 -0.000002476 -0.000006154 -0.000001946 0.000006071 0.000004208 0.000001357 0.000001300 -0.000000291 0.000015437 -0.000002221 0.000000224 -0.000000290 0.000007563 -0.000005170 -0.000000550 0.000001449 0.000003073 -0.000004170 334.1796999999998 AuxInfo=1/0/N:23,25,24,18,22,21,17,15,12,16,13,14,20,19,7,8,10,9,11,6,5,3,4,2,1/E:(22,23)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:44OOO1O1O1O1NN2NNNC3C3C3C3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4;s7;s11s12;s8s9s13;s12;s8s10s15;s7;s17;s1s5s9;s2s6s10;s1;s2;s18;s21;s22;s15;s7;s17;s17;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000272911 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H19N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.1796999999998 0 1 AuxInfo=1/0/N:23,25,24,18,22,21,17,15,12,16,13,14,20,19,7,8,10,9,11,6,5,3,4,2,1/E:(22,23)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:44OOO1O1O1O1NN2NNNC3C3C3C3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4;s7;s11s12;s8s9s13;s12;s8s10s15;s7;s17;s1s5s9;s2s6s10;s1;s2;s18;s21;s22;s15;s7;s17;s17;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22731.inp" -scrdir="/scratch/" chk=000272911-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000046 0.107652 0.026063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.256957e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2197.2386665506 288 676 288 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.1796999999998 AuxInfo=1/0/N:23,25,24,18,22,21,17,15,12,16,13,14,20,19,7,8,10,9,11,6,5,3,4,2,1/E:(22,23)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:44OOO1O1O1O1NN2NNNC3C3C3C3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4;s7;s11s12;s8s9s13;s12;s8s10s15;s7;s17;s1s5s9;s2s6s10;s1;s2;s18;s21;s22;s15;s7;s17;s17;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.748875 0.000000 6.039032 8.652242 0.000000 3.933355 8.449035 2.264209 0.000000 2.354131 5.679373 6.499033 4.929080 0.000000 5.693874 2.359876 7.706252 6.981007 3.824354 0.000000 7.138899 7.031110 2.577080 4.222667 6.753907 6.719726 0.000000 4.203000 4.248309 4.853799 4.226631 2.900625 2.951167 4.246346 0.000000 2.242060 6.458866 4.217676 2.588718 2.400969 4.730329 4.932368 2.343191 0.000000 6.427557 2.244442 6.415695 6.373287 4.677574 2.394845 4.843160 2.366077 4.708657 0.000000 4.771332 7.808548 1.318341 1.312975 5.213110 6.638526 2.910682 3.769367 2.902643 5.623555 0.000000 6.016105 5.952760 2.847858 3.717783 5.445155 5.427254 1.371422 2.875084 3.775918 3.713848 2.515883 0.000000 4.667119 6.385977 2.386726 2.388503 4.475128 5.340010 2.473727 2.468361 2.464744 4.192758 1.431876 1.463651 0.000000 3.594505 5.587996 3.727387 2.880285 3.062120 4.202906 3.774312 1.348621 1.388741 3.599271 2.529306 2.503362 1.463330 0.000000 6.361135 4.611823 4.263869 4.852631 5.289144 4.424250 2.430795 2.448700 4.185578 2.412519 3.785063 1.420646 2.465572 2.797482 0.000000 5.555092 3.617747 5.037255 5.002100 4.161444 3.077895 3.706202 1.359464 3.586877 1.403702 4.220285 2.444738 2.789198 2.327870 1.411048 0.000000 8.507387 7.191848 3.906108 5.689678 7.902163 7.327155 1.470125 5.220724 6.274794 5.188716 4.377561 2.519669 3.857728 5.021965 2.945405 4.355839 0.000000 9.115739 7.066883 4.839808 6.482940 8.472426 7.294867 2.514676 5.631886 6.907400 5.244046 5.218023 3.253797 4.594092 5.614077 3.322678 4.634983 1.524150 0.000000 1.409339 6.423738 5.596928 3.820197 1.243941 4.498157 6.232579 2.890035 1.408530 5.070191 4.287954 5.001617 3.802951 2.511104 5.152127 4.244542 7.512798 8.113852 0.000000 6.419563 1.414679 7.513286 7.136540 4.476776 1.242257 6.161115 2.935667 5.101771 1.405930 6.580423 4.958137 5.184577 4.277118 3.749371 2.531644 6.569816 6.531845 5.107884 0.000000 1.490867 8.324661 7.498192 5.375427 2.782133 6.230116 8.553973 5.295319 3.629981 7.329394 6.238647 7.387865 6.087018 4.915833 7.601308 6.649318 9.892245 10.497801 2.452288 7.088402 0.000000 8.335781 1.491481 9.957455 9.551981 6.227562 2.786943 8.457074 5.343238 7.372303 3.631286 9.032815 7.333538 7.636159 6.686800 6.031055 4.938470 8.654308 8.458363 7.104567 2.454793 8.693532 0.000000 10.016075 6.798108 6.144045 7.687603 9.121782 7.423051 3.701367 6.228011 7.817725 5.306963 6.427872 4.229621 5.634073 6.466733 3.874307 5.048535 2.547654 1.355276 8.917316 6.525034 11.335194 8.143228 0.000000 2.489017 8.986801 7.916326 5.861872 3.373379 7.109431 9.052189 6.001043 4.332667 8.003047 6.730062 7.945161 6.659517 5.580905 8.204855 7.313001 10.380604 11.164184 3.222577 7.838308 1.531671 9.392891 12.016080 0.000000 9.000940 2.492269 10.494447 10.127519 7.103339 3.365917 8.954240 6.050632 8.049547 4.342475 9.602763 7.887532 8.231871 7.348522 6.599038 5.601140 9.092727 8.648270 7.854498 3.222542 9.395924 1.531338 8.249989 10.276002 0.000000 7.437981 4.589594 4.952650 5.831548 6.264905 4.896392 2.683283 3.421902 5.274184 2.641946 4.684621 2.180579 3.463859 3.886278 1.090916 2.178470 2.605701 2.728330 6.208414 4.019509 8.655372 6.048843 2.975576 9.253126 6.538543 0.000000 7.077008 7.933750 1.726484 3.722712 7.015414 7.427240 1.034953 4.770390 4.972789 5.711147 2.457285 2.028124 2.577103 4.023507 3.325740 4.472688 2.190026 3.229598 6.339582 6.979299 8.527306 9.335480 4.515003 8.982191 9.837250 3.702064 0.000000 8.706906 6.728938 4.580356 6.201942 7.837970 7.142782 2.130144 5.188971 6.476749 4.856884 4.904576 2.808446 4.197514 5.180836 2.855821 4.200565 1.108576 2.169981 7.603814 6.260449 10.018848 8.214920 2.683361 10.411350 8.776592 2.334152 2.945263 0.000000 9.179420 8.276418 3.987558 6.034718 8.740226 8.402819 2.070096 6.171184 6.982862 6.273401 4.749724 3.359065 4.529266 5.821080 3.995264 5.396446 1.106641 2.153841 8.271523 7.659642 10.590377 9.745409 3.137371 11.010736 10.193902 3.700576 2.321817 1.777284 0.000000 2.319256 7.439412 3.728457 1.740999 3.263339 5.715275 4.980927 3.246338 1.037715 5.596232 2.455022 4.023928 2.573463 2.052495 4.729600 4.374769 6.410451 7.098078 2.099733 6.076771 3.796503 8.379783 8.134459 4.443110 9.006910 5.810457 4.806523 6.738977 6.989436 0.000000 7.394497 2.248195 6.805249 7.051977 5.628352 3.219899 4.907672 3.264546 5.592417 1.022208 6.171243 3.984426 4.752707 4.395331 2.573014 2.081973 4.960192 4.938877 6.026588 2.047454 8.311472 3.731856 4.778091 8.923743 4.419309 2.374877 5.864622 4.484187 6.036617 6.435427 0.000000 8.997321 7.544995 4.640325 6.241714 8.588588 7.500300 2.750446 5.808408 6.858973 5.680478 5.055321 3.470179 4.599056 5.658072 3.753052 4.969914 2.228720 1.099331 8.111987 6.883307 10.413379 8.875275 2.132364 11.180196 8.940876 3.381437 3.235318 3.119213 2.668120 6.948774 5.523073 0.000000 2.050103 9.160036 7.908404 5.695998 3.766502 6.966737 9.153876 6.075145 4.274355 8.147697 6.686863 8.037427 6.684438 5.603086 8.334790 7.430761 10.529816 11.076315 3.278911 7.891495 1.101685 9.484911 11.960716 2.197407 10.067203 9.396598 9.054520 10.748156 11.197261 4.252565 9.147229 10.893782 0.000000 2.118753 7.656776 8.021145 6.009375 2.445919 5.537441 8.779843 5.121798 3.906093 6.919896 6.720139 7.527231 6.343764 5.025548 7.536001 6.434784 10.042281 10.553936 2.563205 6.487102 1.104151 7.879048 11.282013 2.190284 8.562596 8.542433 8.877903 10.106635 10.826153 4.318673 7.911314 10.507850 1.808742 0.000000 9.168774 2.051497 10.660118 10.348109 6.965843 3.774834 9.041911 6.121793 8.186706 4.276523 9.780334 7.976776 8.368150 7.468182 6.632996 5.628600 9.127562 8.973283 7.906444 3.284178 9.482863 1.101777 8.552660 10.061536 2.198005 6.548234 9.953168 8.574846 10.194604 9.204279 4.178870 9.490749 10.325120 8.665352 0.000000 7.671768 2.117270 9.955947 9.307877 5.540719 2.454183 8.708221 5.166614 6.967539 3.899512 8.930113 7.489287 7.583082 6.473813 6.290172 5.045373 9.074937 8.991043 6.508725 2.562761 7.882322 1.104139 8.818806 8.563052 2.189119 6.489108 9.516453 8.672754 10.162270 7.990148 4.241367 9.358409 8.670120 7.007790 1.807688 0.000000 10.613545 7.088074 6.911676 8.383353 9.737552 7.739047 4.590220 6.840150 8.467560 5.795210 7.169207 5.044456 6.378371 7.138989 4.626464 5.667268 3.545630 2.141627 9.539102 6.882010 11.920363 8.329028 1.095098 12.699956 8.236957 3.748718 5.355806 3.774077 4.072859 8.791737 5.265195 2.481419 12.497634 11.820618 8.759912 9.064108 0.000000 10.334221 6.570808 6.625302 8.153215 9.245382 7.489072 4.072839 6.395857 8.126418 5.236108 6.873285 4.535077 5.990949 6.746658 4.004933 5.133244 2.813638 2.147802 9.155513 6.470134 11.602436 7.937210 1.098151 12.184744 8.170333 2.981291 4.952047 2.499682 3.384750 8.518098 4.550236 3.120385 12.306441 11.513983 8.215396 8.659800 1.866669 0.000000 3.442043 9.634011 9.017929 6.942970 4.175588 7.751637 10.139708 6.945485 5.384740 8.839857 7.830982 9.011308 7.742266 6.619460 9.209414 8.250440 11.455285 12.219425 4.195310 8.548714 2.170657 9.900571 13.040311 1.106038 10.779824 10.243462 10.085017 11.461789 12.100830 5.518603 9.764404 12.238223 2.537920 2.553678 10.538189 8.997012 13.707478 13.193091 0.000000 2.722440 9.708764 7.575217 5.500152 4.058719 7.858850 8.979613 6.389244 4.460352 8.525826 6.481128 7.986381 6.638307 5.752702 8.426904 7.689428 10.353471 11.217600 3.628561 8.515844 2.183780 10.229297 12.159726 1.103685 11.111380 9.494234 8.787581 10.441360 10.887821 4.327977 9.423851 11.200498 2.551295 3.107020 10.905110 9.454817 12.879821 12.358287 1.790763 0.000000 2.799827 8.335491 7.747095 5.872501 2.914472 6.647599 8.654004 5.536209 4.156237 7.402331 6.568466 7.527036 6.348647 5.241944 7.689089 6.778436 9.913499 10.752739 3.039148 7.264816 2.182225 8.781270 11.542168 1.103142 9.784107 8.700581 8.661792 9.838271 10.563774 4.438811 8.272633 10.872694 3.110393 2.514692 9.370857 7.973893 12.269740 11.621127 1.788679 1.796631 0.000000 9.645914 3.444356 11.525045 11.053951 7.744491 4.164227 10.044382 6.990577 8.884862 5.390866 10.593578 8.955312 9.237735 8.282897 7.680652 6.637032 10.198248 9.745363 8.563457 4.192185 9.901097 2.169663 9.324959 10.777291 1.105965 7.640102 10.916315 9.873256 11.299499 9.851165 5.488209 10.023025 10.541154 8.994407 2.539745 2.548711 9.275963 9.234617 11.186985 11.672313 10.306459 0.000000 9.726211 2.733327 10.619201 10.480406 7.855273 4.057140 8.868819 6.447555 8.575311 4.485233 9.836807 7.924273 8.451184 7.731159 6.587157 5.782928 8.833973 8.267407 8.534578 3.638016 10.235321 2.185656 7.717433 11.114265 1.103918 6.348282 9.800283 8.497281 9.916549 9.504242 4.333272 8.597307 10.913943 9.456802 2.552467 3.107927 7.618028 7.601790 11.677351 11.900703 10.599399 1.789970 0.000000 8.351107 2.799733 9.953463 9.491531 6.638541 2.898397 8.571438 5.582048 7.450162 4.162198 9.031240 7.474906 7.713709 6.810104 6.282663 5.254489 8.822819 8.335408 7.280431 3.033043 8.786116 2.181504 8.058767 9.786268 1.103028 6.328888 9.399508 8.634463 9.926118 8.365760 4.426433 8.503633 9.378573 7.975058 3.110462 2.514749 8.016259 8.121938 10.311187 10.598672 9.392380 1.787851 1.797336 0.000000 C14H19N5O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.1796999999998 AuxInfo=1/0/N:23,25,24,18,22,21,17,15,12,16,13,14,20,19,7,8,10,9,11,6,5,3,4,2,1/E:(22,23)/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1/rA:44OOO1O1O1O1NN2NNNC3C3C3C3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3s4;s7;s11s12;s8s9s13;s12;s8s10s15;s7;s17;s1s5s9;s2s6s10;s1;s2;s18;s21;s22;s15;s7;s17;s17;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1790335 0.1618001 0.0878358 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= 17766 NPrTT= 91533 LenC2= 14122 LenP2D= 42694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.35D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1267.69971993194 -1267.78016873487 -0.080448802927 -1267.10304056237 0.677128172490 -1266.34132581195 0.761714750426 -1266.34122358046 0.000102231484 -1265.04333881292 1.297884767548 -1265.75076411106 -0.707425298144 -1253.04834990890 12.702414202165 -1267.93516463999 -14.886814731090 -1268.01633564670 -0.081171006711 -1268.32958000578 -0.313244359078 -1268.25207453830 0.077505467475 -1268.32032612482 -0.068251586517 -1268.37594907906 -0.055622954241 -1268.38016152731 -0.004212448251 -1268.38060550225 -0.000443974946 -1268.38062451671 -0.000019014451 -1268.38062733941 -0.000002822700 -1268.38062866899 -0.000001329582 -1268.38062894801 -0.000000279025 -1268.38062906580 -0.000000117789 -1268.38062908935 -0.000000023549 -1268.38062909279 -0.000000003436 -1268.38062909359 -0.000000000800 -1268.38062909407 -0.000000000487 -1268.38062909417 -0.000000000093 -1268.38062909 26 1.262736969809e+03 -7.361004821581e+03 2.632648556127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.04D+03 1.86D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 6.66D+02 8.02D+00. 132 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.92D+00 1.27D-01. 132 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.55D-03 2.41D-03. 101 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.32D-07 6.04D-05. 17 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 3.86D-11 1.05D-06. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 9.77D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 648 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.102 0.822 309.148 17.301 -6.326 125.648 577.619 -6.478 646.056 80.658 -34.958 214.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6734.100S 2018-03-14T01:08:41.000+01:00 -18.80425 -18.79598 -18.79445 -18.79426 -18.75684 -18.75025 -14.20978 -14.05858 -14.04331 -14.04290 -14.00401 -10.05632 -10.04889 -10.01760 -10.00958 -9.99882 -9.98314 -9.96609 -9.95777 -9.94981 -9.93290 -9.92487 -9.91940 -9.89497 -9.88768 -1.09814 -1.01415 -1.00700 -0.94254 -0.93507 -0.92856 -0.92300 -0.89063 -0.88517 -0.83956 -0.78249 -0.74078 -0.72634 -0.70131 -0.69576 -0.66771 -0.65272 -0.62711 -0.59483 -0.58513 -0.57545 -0.55308 -0.54164 -0.52909 -0.51777 -0.50395 -0.49340 -0.48249 -0.47157 -0.46637 -0.46180 -0.45460 -0.44040 -0.42909 -0.42358 -0.42213 -0.41973 -0.41369 -0.40787 -0.40005 -0.39509 -0.39158 -0.38683 -0.37958 -0.36918 -0.36368 -0.36000 -0.35030 -0.34568 -0.33998 -0.33152 -0.32400 -0.31978 -0.31366 -0.30078 -0.29223 -0.26415 -0.26266 -0.25685 -0.25450 -0.25218 -0.24661 -0.24155 -0.23871 -0.22854 -0.22544 -0.20977 -0.20735 -0.13176 -0.06090 -0.05731 -0.05088 -0.00695 0.00404 0.04050 0.04953 0.05600 0.06148 0.07132 0.08153 0.08750 0.09398 0.09860 0.10164 0.10371 0.10430 0.10927 0.11075 0.11785 0.12225 0.12909 0.13913 0.14480 0.15257 0.15519 0.16221 0.16427 0.16650 0.17209 0.17922 0.18349 0.19131 0.19220 0.19686 0.20204 0.20604 0.20710 0.21250 0.21852 0.22446 0.22739 0.23974 0.24371 0.24863 0.25287 0.25668 0.25715 0.26084 0.26553 0.27067 0.27334 0.28061 0.28223 0.28644 0.29528 0.29971 0.30319 0.30819 0.31106 0.31377 0.32299 0.32469 0.33416 0.33801 0.34688 0.35001 0.36098 0.36574 0.36937 0.37371 0.38099 0.39308 0.39371 0.40236 0.41040 0.41548 0.42032 0.43986 0.45225 0.46092 0.47189 0.47716 0.48533 0.50217 0.50867 0.51503 0.52236 0.53803 0.54710 0.54954 0.55774 0.56130 0.56585 0.57239 0.57676 0.58262 0.59106 0.62295 0.62348 0.64561 0.65221 0.67635 0.69377 0.69851 0.72206 0.73503 0.73772 0.75138 0.75918 0.77329 0.77565 0.78247 0.78839 0.80559 0.81520 0.82389 0.83228 0.84503 0.85148 0.85693 0.86557 0.88568 0.89919 0.90722 0.92403 0.92831 0.93336 0.94218 0.95752 0.97336 0.98754 1.00356 1.01222 1.02591 1.04006 1.04270 1.05783 1.07616 1.07976 1.08227 1.08672 1.09459 1.10453 1.11546 1.11639 1.12754 1.13821 1.16702 1.18319 1.20263 1.21430 1.23419 1.24178 1.27262 1.30093 1.31315 1.35211 1.38222 1.40720 1.51028 1.52886 1.57394 1.60350 1.64936 1.69913 1.70735 1.71337 1.75131 22.28174 22.37376 22.38023 22.38637 22.48579 22.49437 22.51389 22.55473 22.58289 22.61130 22.61870 22.65347 22.67022 22.72116 31.35626 31.46368 31.50941 31.51791 31.57184 41.46199 41.50731 41.51592 41.52537 41.54285 41.55877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O N N N 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 H -0.298244 -0.319645 -0.274534 -0.260365 -0.197083 -0.192141 -0.385569 0.021657 -0.441250 -0.449816 0.036911 0.438926 0.029887 0.132093 -0.509307 0.246074 -0.498373 -0.013454 0.259310 0.272777 -0.254258 -0.254015 -0.567813 -0.662350 -0.661438 0.259088 0.350639 0.228523 0.242540 0.386048 0.340575 0.238514 0.224064 0.238683 0.223073 0.242533 0.228735 0.216323 0.215579 0.228171 0.247410 0.218569 0.222112 0.250845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N N N N N C C C C C C C C C C C C C C -0.298244 -0.319645 -0.274534 -0.260365 -0.197083 -0.192141 -0.034931 0.021657 -0.055203 -0.109241 0.036911 0.438926 0.029887 0.132093 -0.250218 0.246074 -0.027310 0.225060 0.259310 0.272777 0.208489 0.211591 -0.122755 0.028809 0.030087 0.00000 -2.26366959e+00 6.92894758e-01 -5.13716960e-01 3.14102196e+02 8.22175363e-01 3.09147669e+02 1.73011423e+01 -6.32622010e+00 1.25648345e+02 -0.0007 -0.0006 0.0004 2.8280 3.9282 6.8731 21.0775 25.6545 30.0351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0197 25.6346 30.0260 32.4454 38.0105 50.6684 53.8637 61.2258 73.5936 81.8330 88.1234 91.6226 103.8689 126.1718 140.9221 167.8857 192.4264 202.5811 208.9803 221.4374 245.4745 257.4103 272.6041 284.2748 297.3631 315.9911 337.3769 341.9317 367.8181 397.6211 406.4998 427.1155 458.0742 485.9191 525.2158 595.4478 604.5145 630.0405 638.6868 647.6122 651.8943 659.6199 678.3393 691.0416 705.3599 717.4411 725.8347 737.6679 771.2184 785.8377 803.1123 807.6745 811.9271 856.3237 860.4564 878.3571 888.4069 908.1095 946.8396 953.7678 966.8096 999.0741 1011.4745 1017.6520 1030.0743 1049.1609 1079.7957 1094.1472 1096.5934 1116.2282 1129.5197 1138.1178 1156.9822 1159.0428 1168.7597 1202.7667 1231.3440 1236.7518 1259.6095 1281.1646 1281.3540 1282.5770 1305.2073 1330.3998 1351.9327 1356.2951 1358.0809 1389.6894 1390.0161 1418.2113 1426.0297 1454.9619 1458.4793 1459.1005 1463.2406 1464.0908 1471.4707 1483.5569 1483.8376 1485.4371 1513.4140 1552.0505 1578.4108 1597.9513 1655.3123 1683.9816 1703.5923 2975.3869 2991.5163 2991.6119 3030.0502 3030.1515 3036.8842 3086.4320 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