Gaussian 09 GINC-KIMIK2064 CBGUSER 000209162 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.17819999999983 0 1 AuxInfo=1/0/N:20,18,10,11,19,16,8,9,13,14,15,17,12,21,22,6,7,5,3,4,1,2/E:(3,4)(7,8)(9,10)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:45OOO1O1NNNCCCCC3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s5;s1s10;s2s11;s12;s12;s15;s16;s17s18;s17;s1s3s6;s2s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s20;s20;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3399.inp" -scrdir="/scratch/" chk=000209162.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209162 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 13 21 14 22 21 22 8 9 12 21 42 43 22 44 45 10 23 24 11 25 26 13 27 28 14 29 30 15 16 31 32 33 34 17 35 18 36 19 20 19 37 38 39 40 41 1.4616 1.3864 1.4616 1.387 1.2133 1.213 1.4878 1.4824 1.4162 1.3869 1.009 1.0079 1.3863 1.0086 1.0073 1.5383 1.1139 1.113 1.5388 1.1161 1.1142 1.5231 1.1097 1.1114 1.5232 1.1134 1.1068 1.4125 1.4164 1.1049 1.1054 1.1057 1.105 1.3996 1.0866 1.393 1.0847 1.404 1.4956 1.3961 1.0905 1.0843 1.0999 1.0997 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 8 8 9 21 21 42 22 22 44 5 5 5 10 10 23 5 5 5 11 11 25 8 8 8 13 13 27 9 9 9 14 14 29 5 5 15 1 1 1 10 10 31 2 2 2 11 11 33 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 17 17 17 39 39 40 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 21 22 9 12 12 42 43 43 44 45 45 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 17 35 35 18 36 36 19 20 20 19 37 37 18 38 38 39 40 41 40 41 41 3 6 6 4 7 7 116.1838 116.1748 114.6434 119.6667 120.2724 119.0145 120.7246 117.3028 119.1495 120.9665 117.555 108.9593 110.9831 110.4821 110.3546 110.0098 106.0298 113.4063 108.3799 108.0303 110.1328 110.4447 106.1582 111.087 110.3763 110.079 110.5077 109.8657 104.7445 110.9078 110.0174 110.9448 109.6196 110.1096 105.0822 120.843 119.9166 119.1194 109.2336 108.818 100.6311 112.9009 113.5249 110.9419 109.0799 100.7517 109.0393 113.5047 112.8167 110.8917 120.2705 120.852 118.8774 119.6946 120.8402 119.4562 120.3015 119.3537 120.3446 121.2901 119.2426 119.4672 119.3234 120.4318 120.2448 111.6854 110.7421 112.7565 107.0255 107.092 107.2434 124.3483 108.6966 126.9446 124.3545 108.6466 126.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 21 21 21 13 13 22 22 22 14 14 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 42 42 43 43 44 44 45 45 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 5 5 16 16 5 5 15 15 12 12 35 35 12 12 36 36 15 15 20 20 15 15 15 19 19 19 16 16 37 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 13 13 13 21 21 14 14 14 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 21 21 21 21 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 10 31 32 3 6 11 33 34 4 7 10 23 24 10 23 24 11 25 26 11 25 26 15 16 15 16 1 3 1 3 2 4 2 4 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 17 35 17 35 18 36 18 36 19 20 19 20 19 37 19 37 18 38 18 38 39 40 41 39 40 41 17 38 17 38 78.4483 -45.2151 -161.8412 6.3843 -172.5082 -81.366 158.9493 42.237 0.566 -177.4087 -100.9069 137.3807 20.0602 104.9866 -16.7258 -134.0463 -79.3413 158.0397 43.4228 74.595 -48.0239 -162.6408 161.2083 -22.8265 8.5694 -175.4655 -167.7286 13.4155 -7.708 173.4361 -170.533 11.5595 -8.2823 173.8103 -179.0788 -56.1385 59.0017 -56.9855 65.9548 -178.905 59.6655 -177.3943 -62.254 178.1755 -60.3764 55.4706 -60.1806 61.2675 177.1146 56.755 178.2031 -65.9498 177.3834 -61.4017 65.9766 54.5189 175.7337 -56.8879 -60.573 60.6419 -171.9798 -177.4306 -65.9807 61.2373 60.888 172.3379 -60.4441 -54.2432 57.2067 -175.5754 175.8841 -4.0122 -0.1128 179.9909 -175.8591 3.0448 0.1756 179.0795 0.0948 -179.7482 179.9932 0.1502 -0.2243 179.7403 -179.1435 0.8212 -0.1377 179.9635 179.7037 -0.1951 -45.2529 73.9256 -165.9029 134.9042 -105.9173 14.2542 0.2043 -179.8967 -179.7603 0.1387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13059 LenP2D= 40051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.08D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00193 0.00264 0.00316 0.00365 0.00455 0.00681 0.00769 0.00844 0.00916 0.01314 0.01653 0.01748 0.01855 0.01868 0.01878 0.01900 0.01913 0.01970 0.01990 0.02084 0.02117 0.02161 0.02294 0.02619 0.02999 0.03691 0.03708 0.04143 0.04311 0.04836 0.04897 0.05040 0.05143 0.05354 0.05462 0.05524 0.05782 0.07141 0.07205 0.07289 0.07470 0.08040 0.08087 0.09495 0.09705 0.11612 0.11743 0.12038 0.12096 0.12958 0.13245 0.13802 0.13854 0.15569 0.15986 0.15997 0.16000 0.16001 0.16017 0.16027 0.16045 0.16068 0.16121 0.16232 0.21374 0.21888 0.21938 0.22017 0.22081 0.22312 0.23079 0.23518 0.23686 0.24739 0.24991 0.25017 0.25034 0.25089 0.25280 0.25511 0.26073 0.27979 0.28654 0.29030 0.30105 0.30215 0.32032 0.32211 0.32275 0.32432 0.32478 0.32535 0.32675 0.32947 0.33040 0.33082 0.33095 0.33144 0.33163 0.33533 0.33700 0.33792 0.34057 0.34770 0.35102 0.35453 0.35563 0.35970 0.36789 0.39072 0.39382 0.41086 0.42786 0.44482 0.45141 0.45792 0.46166 0.46224 0.46285 0.46379 0.46477 0.47536 0.47939 0.48037 0.48400 0.50053 0.86250 0.98495 RFO step: Lambda=-8.05961592D-09. 1 2 0.00083923 0.00000024 0.00000014 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.80835 2.66378 2.80931 2.66487 2.37585 2.37615 2.77852 2.78000 2.66142 2.60303 1.91946 1.92188 2.60286 1.91949 1.92183 2.93562 2.09252 2.09356 2.93484 2.09365 2.09280 2.89947 2.08801 2.08943 2.90053 2.08628 2.09049 2.70431 2.70285 2.09016 2.08496 2.08414 2.09001 2.67067 2.06881 2.66252 2.06725 2.68090 2.87397 2.66794 2.07255 2.07104 2.08674 2.09333 2.08762 2.00789 2.00291 2.04165 2.12413 2.11700 2.07183 2.10208 2.10928 2.07150 2.10232 2.10936 1.98034 1.91508 1.88742 1.92399 1.89897 1.85325 1.98056 1.91328 1.88766 1.91166 1.91177 1.85457 1.94166 1.91684 1.90086 1.92119 1.90326 1.87877 1.94117 1.90223 1.91559 1.90461 1.92226 1.87669 2.11368 2.11765 2.05184 1.94359 1.89584 1.80959 1.93580 1.95513 1.91938 1.94152 1.81172 1.89388 1.96076 1.93212 1.91952 2.12788 2.10116 2.05396 2.10083 2.10909 2.07321 2.08429 2.09296 2.10591 2.11810 2.07469 2.09038 2.08334 2.09605 2.10379 1.94743 1.93681 1.94330 1.87424 1.88774 1.87101 2.17646 1.90556 2.20113 2.17625 1.90637 2.20054 1.47048 -0.66631 -2.70724 0.03923 -3.11035 -1.45525 2.71555 0.67427 -0.04551 3.10408 -1.59945 2.52309 0.50884 1.51220 -0.64845 -2.66270 -1.68762 2.45218 0.43720 1.48379 -0.65960 -2.67458 3.04864 -0.08683 -0.12419 3.02353 -3.13266 0.00080 0.00836 -3.14136 3.13333 -0.00013 -0.00702 -3.14048 3.11747 -1.03428 1.01917 -1.00993 1.12150 -3.10823 1.01571 -3.13605 -1.08259 -3.08576 -0.98520 1.06583 -0.94148 1.15908 -3.07307 1.08611 -3.09651 -1.04548 -3.12371 -1.01012 1.14183 1.03057 -3.13902 -0.98708 -1.02682 1.08677 -3.04447 3.03686 -1.22380 0.92967 0.93770 2.96023 -1.16948 -1.11860 0.90392 3.05740 3.13878 -0.02398 -0.00872 3.11171 3.13312 -0.01968 -0.00256 3.12783 0.01431 -3.11976 -3.10667 0.04245 0.00824 -3.13933 -3.12238 0.01324 -0.00843 3.13094 3.12557 -0.01823 -0.44699 1.64247 -2.55807 2.70223 -1.49150 0.59115 -0.00267 3.14115 -3.13823 0.00559 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00012 0.00013 -0.00005 -0.00004 0.00005 0.00008 -0.00009 -0.00006 -0.00012 -0.00012 -0.00010 -0.00017 -0.00017 -0.00016 -0.00018 -0.00018 -0.00016 0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00005 -0.00051 -0.00057 -0.00057 -0.00048 -0.00054 -0.00054 -0.00049 -0.00055 -0.00055 -0.00007 0.00000 0.00004 0.00011 0.00006 0.00005 -0.00005 -0.00006 0.00000 0.00005 -0.00007 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00008 -0.00001 0.00027 0.00030 0.00032 0.00031 0.00035 0.00037 0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00004 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00007 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00002 0.00003 -0.00005 0.00002 0.00005 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00011 -0.00010 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00003 -0.00005 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00023 -0.00022 -0.00021 0.00011 0.00008 0.00044 0.00045 0.00053 -0.00025 -0.00013 0.00043 0.00048 0.00047 0.00049 0.00054 0.00053 0.00049 0.00051 0.00051 0.00044 0.00045 0.00045 -0.00048 -0.00059 -0.00043 -0.00053 0.00026 0.00023 -0.00012 -0.00015 0.00007 0.00019 -0.00030 -0.00018 -0.00030 -0.00031 -0.00026 -0.00037 -0.00038 -0.00034 -0.00035 -0.00036 -0.00032 -0.00015 -0.00018 -0.00018 -0.00019 -0.00023 -0.00023 -0.00014 -0.00017 -0.00017 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 -0.00005 -0.00006 -0.00004 -0.00009 -0.00087 -0.00093 -0.00093 -0.00081 -0.00087 -0.00087 -0.00087 -0.00093 -0.00092 -0.00004 -0.00003 0.00007 0.00008 0.00004 -0.00008 -0.00007 -0.00018 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 -0.00002 0.00013 0.00009 -0.00004 0.00004 -0.00003 0.00005 0.00102 0.00105 0.00112 0.00101 0.00104 0.00110 0.00004 -0.00004 0.00007 0.00000 2.80834 2.66379 2.80933 2.66486 2.37589 2.37619 2.77853 2.78004 2.66142 2.60302 1.91946 1.92188 2.60285 1.91949 1.92183 2.93562 2.09251 2.09358 2.93485 2.09363 2.09281 2.89948 2.08801 2.08943 2.90054 2.08626 2.09049 2.70430 2.70283 2.09016 2.08496 2.08414 2.09001 2.67067 2.06881 2.66252 2.06726 2.68089 2.87398 2.66795 2.07254 2.07105 2.08674 2.09331 2.08763 2.00789 2.00284 2.04161 2.12416 2.11703 2.07181 2.10208 2.10930 2.07147 2.10232 2.10939 1.98038 1.91502 1.88744 1.92397 1.89898 1.85327 1.98054 1.91325 1.88764 1.91168 1.91179 1.85459 1.94161 1.91685 1.90087 1.92121 1.90325 1.87879 1.94114 1.90219 1.91559 1.90462 1.92231 1.87671 2.11371 2.11760 2.05186 1.94364 1.89584 1.80959 1.93578 1.95512 1.91937 1.94163 1.81161 1.89386 1.96076 1.93214 1.91951 2.12787 2.10117 2.05395 2.10082 2.10908 2.07323 2.08428 2.09294 2.10594 2.11810 2.07469 2.09038 2.08335 2.09606 2.10378 1.94739 1.93684 1.94329 1.87427 1.88770 1.87105 2.17644 1.90558 2.20113 2.17623 1.90638 2.20055 1.47026 -0.66653 -2.70745 0.03934 -3.11027 -1.45481 2.71600 0.67480 -0.04576 3.10395 -1.59902 2.52357 0.50931 1.51269 -0.64791 -2.66217 -1.68713 2.45269 0.43770 1.48422 -0.65915 -2.67413 3.04815 -0.08743 -0.12461 3.02299 -3.13241 0.00102 0.00824 -3.14151 3.13339 0.00006 -0.00732 -3.14065 3.11717 -1.03459 1.01891 -1.01030 1.12113 -3.10856 1.01535 -3.13641 -1.08291 -3.08591 -0.98538 1.06565 -0.94167 1.15886 -3.07330 1.08597 -3.09668 -1.04566 -3.12374 -1.01013 1.14176 1.03055 -3.13903 -0.98713 -1.02688 1.08673 -3.04456 3.03599 -1.22473 0.92874 0.93689 2.95936 -1.17035 -1.11947 0.90300 3.05647 3.13874 -0.02400 -0.00865 3.11179 3.13315 -0.01976 -0.00263 3.12765 0.01429 -3.11978 -3.10670 0.04241 0.00825 -3.13935 -3.12225 0.01333 -0.00847 3.13098 3.12555 -0.01818 -0.44596 1.64353 -2.55695 2.70324 -1.49046 0.59225 -0.00263 3.14111 -3.13816 0.00558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.003074 0.000839 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.183309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 13 21 14 22 21 22 8 9 12 21 42 43 22 44 45 10 23 24 11 25 26 13 27 28 14 29 30 15 16 31 32 33 34 17 35 18 36 19 20 19 37 38 39 40 41 1.4861 1.4096 1.4866 1.4102 1.2572 1.2574 1.4703 1.4711 1.4084 1.3775 1.0157 1.017 1.3774 1.0158 1.017 1.5535 1.1073 1.1079 1.5531 1.1079 1.1075 1.5343 1.1049 1.1057 1.5349 1.104 1.1062 1.4311 1.4303 1.1061 1.1033 1.1029 1.106 1.4133 1.0948 1.4089 1.0939 1.4187 1.5208 1.4118 1.0967 1.0959 1.1043 1.1077 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 8 8 9 21 21 42 22 22 44 5 5 5 10 10 23 5 5 5 11 11 25 8 8 8 13 13 27 9 9 9 14 14 29 5 5 15 1 1 1 10 10 31 2 2 2 11 11 33 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 17 17 17 39 39 40 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 21 22 9 12 12 42 43 43 44 45 45 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 17 35 35 18 36 36 19 20 20 19 37 37 18 38 38 39 40 41 40 41 41 3 6 6 4 7 7 115.0437 114.7584 116.9781 121.7039 121.2952 118.7069 120.4406 120.8526 118.6881 120.4542 120.8577 113.4653 109.7261 108.1412 110.2367 108.803 106.1834 113.4777 109.6231 108.1547 109.53 109.5362 106.2588 111.2492 109.8267 108.9113 110.0763 109.0485 107.6455 111.2207 108.9896 109.7554 109.1262 110.1374 107.5264 121.1049 121.3325 117.5617 111.3595 108.6239 103.6819 110.9133 112.0205 109.9725 111.2407 103.8037 108.5113 112.3433 110.7022 109.9804 121.9187 120.3877 117.683 120.3689 120.8421 118.786 119.4212 119.9176 120.6598 121.3582 118.8707 119.7702 119.3664 120.0951 120.5384 111.5794 110.9709 111.3429 107.3861 108.1598 107.201 124.7019 109.1807 126.1157 124.6897 109.2268 126.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 21 21 21 13 13 22 22 22 14 14 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 42 42 43 43 44 44 45 45 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 5 5 16 16 5 5 15 15 12 12 35 35 12 12 36 36 15 15 20 20 15 15 15 19 19 19 16 16 37 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 13 13 13 21 21 14 14 14 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 21 21 21 21 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 10 31 32 3 6 11 33 34 4 7 10 23 24 10 23 24 11 25 26 11 25 26 15 16 15 16 1 3 1 3 2 4 2 4 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 17 35 17 35 18 36 18 36 19 20 19 20 19 37 19 37 18 38 18 38 39 40 41 39 40 41 17 38 17 84.2525 -38.1766 -155.1134 2.2478 -178.21 -83.3799 155.5898 38.6329 -2.6075 177.8508 -91.6415 144.5622 29.1544 86.6428 -37.1536 -152.5614 -96.6935 140.4996 25.0497 85.0148 -37.7921 -153.2421 174.674 -4.9751 -7.1155 173.2355 -179.4885 0.0456 0.479 -179.9869 179.5265 -0.0072 -0.4024 -179.9361 178.6179 -59.2602 58.3941 -57.8646 64.2574 -178.0883 58.1958 -179.6823 -62.028 -176.8011 -56.4477 61.0676 -53.9428 66.4106 -176.0742 62.2296 -177.417 -59.9017 -178.9754 -57.8753 65.4218 59.0474 -179.8525 -56.5554 -58.8327 62.2673 -174.4356 173.9991 -70.1187 53.2663 53.7265 169.6087 -67.0064 -64.0912 51.791 175.176 179.8386 -1.3738 -0.4995 178.2881 179.5143 -1.1277 -0.1468 179.2113 0.8196 -178.749 -177.9993 2.4321 0.472 -179.8705 -178.8991 0.7584 -0.4831 179.3899 179.0822 -1.0448 -25.6104 94.1068 -146.5666 154.8265 -85.4564 33.8702 -0.1529 179.9746 -179.8074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 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0.18250 0.24069 0.22354 1.17448 0.81438 0.80293 0.11556 0.86334 0.82335 0.80513 0.07547 0.12422 0.13036 1.17448 0.81439 0.80277 0.11513 0.82197 0.84592 0.82421 0.10943 0.10336 0.11511 0.51253 0.26321 0.51410 0.26398 0.51188 0.25881 0.51307 0.26177 0.50966 0.24840 0.50865 0.24818 0.50778 0.21767 0.51225 0.27426 0.51127 0.25970 0.51553 0.26235 0.51515 0.26063 0.51090 0.25675 0.52099 0.23496 0.52260 0.24916 0.52046 0.26133 0.52179 0.24102 0.51093 0.25261 0.51092 0.25825 0.51431 0.26367 0.49417 0.17684 0.49362 0.17605 0.49398 0.17536 0.49376 0.17557 -1.4052 -1.9967 1.7898 3.0274 -98.3986 -135.1814 -125.4840 -6.6791 11.9178 -2.9272 21.2894 -15.4934 -5.7960 -6.6791 11.9178 -2.9272 -170.7960 13.4217 16.5173 30.3558 -103.8775 39.1501 2.9989 -29.3716 20.2882 -45.6165 -6338.9209 -4469.8242 -597.0244 -365.4830 942.9948 -594.1287 -57.0802 -94.4930 -67.7991 -2064.5681 -1380.9614 -823.1922 -35.5413 15.1542 -203.4351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.17819999999983 AuxInfo=1/0/N:20,18,10,11,19,16,8,9,13,14,15,17,12,21,22,6,7,5,3,4,1,2/E:(3,4)(7,8)(9,10)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:45OOO1O1NNNCCCCC3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s5;s1s10;s2s11;s12;s12;s15;s16;s17s18;s17;s1s3s6;s2s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s20;s20;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.234931 0.000000 2.363379 8.488695 0.000000 10.084996 2.363904 9.687807 0.000000 5.021541 5.016459 5.397329 5.292122 0.000000 2.271630 10.547776 2.349383 11.464516 6.771117 0.000000 11.290033 2.272678 10.709820 2.349086 6.718456 12.724660 0.000000 3.870564 5.861324 4.430104 6.538215 1.470329 5.813274 7.682540 0.000000 5.749449 3.866850 5.521105 4.340499 1.471112 7.184833 5.772977 2.507698 0.000000 2.494737 7.032975 3.331813 7.673868 2.528665 4.357233 8.981078 1.553464 3.384302 0.000000 6.974304 2.493849 6.624400 3.311655 2.529143 8.486820 4.344794 3.432413 1.553051 4.641768 0.000000 5.761818 5.674034 6.508871 5.380956 1.408362 7.566588 7.030913 2.514326 2.510000 3.357052 3.337639 0.000000 1.486116 8.050718 2.772548 8.953991 3.870852 3.635025 10.036535 2.548556 4.689765 1.534335 5.762074 4.713696 0.000000 7.956602 1.486624 7.204359 2.767045 3.870995 9.188851 3.633839 4.754198 2.548240 5.763686 1.534893 4.667967 6.864032 0.000000 7.069535 5.369696 7.643151 4.508556 2.472609 8.729784 6.415342 3.827131 2.916065 4.656748 3.433539 1.431058 6.082233 4.501690 0.000000 5.574118 7.005547 6.818305 6.685867 2.474704 7.522180 8.265691 2.926932 3.824608 3.493367 4.651384 1.430288 4.613582 6.051838 2.446997 0.000000 8.015833 6.470080 8.826279 5.216908 3.772272 9.690808 7.169030 4.999779 4.327615 5.724783 4.754128 2.486730 7.106437 5.752550 1.413258 2.840911 0.000000 6.730119 7.866055 8.118152 7.168258 3.756974 8.618382 8.847983 4.334907 4.971442 4.817145 5.680412 2.463428 5.890980 7.018592 2.805259 1.408945 2.443410 0.000000 7.868239 7.651768 9.039693 6.550293 4.275229 9.642516 8.374705 5.205104 5.189374 5.792671 5.739909 2.866896 7.025259 6.909880 2.445339 2.459394 1.418669 1.411814 0.000000 9.405250 6.673317 10.053444 4.941477 5.011965 10.964321 6.995793 6.351908 5.236900 7.090774 5.446413 3.871713 8.522918 6.139404 2.540518 4.361581 1.520840 3.844014 2.554611 0.000000 1.409614 9.292814 1.257245 10.297288 5.598008 1.377466 11.460648 4.564190 5.999634 3.207129 7.226651 6.513970 2.443173 7.974144 7.719777 6.572982 8.773075 7.780119 8.801770 10.070258 0.000000 10.148194 1.410191 9.592515 1.257402 5.537403 11.535579 1.377374 6.593720 4.513472 7.811477 3.193471 5.870436 8.952799 2.440210 5.245831 7.177432 6.105453 7.812744 7.362351 6.018473 10.305880 0.000000 4.173891 6.417096 5.133508 7.012819 2.118271 6.318718 8.046958 1.107313 3.367394 2.197591 4.031276 2.685042 2.785081 5.475864 4.059294 2.644239 5.041708 3.974579 5.006678 6.472532 5.108649 7.057008 0.000000 4.141043 5.390285 4.212022 6.456036 2.098475 5.953288 7.317745 1.107866 2.565137 2.179459 3.168897 3.363522 2.765556 4.359736 4.526519 3.948951 5.795918 5.343049 6.136951 7.054786 4.610534 6.307173 1.771252 0.000000 6.263233 4.102516 6.020743 4.089504 2.118104 7.513967 5.873082 3.349231 1.107913 3.947801 2.188576 2.679887 5.377968 2.743033 2.647313 4.046650 3.969416 5.000552 4.986841 4.679498 6.448857 4.524504 4.204261 3.586522 0.000000 5.201066 4.208261 4.611113 5.084607 2.099026 6.437789 6.326718 2.547982 1.107462 3.096906 2.188321 3.362788 4.243211 2.808952 3.946850 4.526769 5.346524 5.776452 6.130970 6.274951 5.238408 5.101008 3.580557 2.324167 1.772283 0.000000 2.746195 7.644834 4.052348 7.979803 2.790171 4.552858 9.481137 2.190543 3.844001 1.104927 5.190635 3.153571 2.176915 6.360222 4.419566 2.975909 5.282243 4.142741 5.169365 6.678484 3.646488 8.272678 2.561958 3.095653 4.188589 3.775675 0.000000 2.728918 6.778989 2.816002 7.478005 2.769654 4.069963 8.842762 2.179258 3.155284 1.105681 4.530558 3.750722 2.164272 5.407767 4.855009 4.185796 6.012723 5.479434 6.279852 7.250144 2.942042 7.619277 3.100343 2.512534 3.570459 2.605310 1.784391 0.000000 7.602261 2.688491 7.509539 2.794317 2.755951 9.240701 4.004091 3.860098 2.178679 5.167595 1.104009 3.093635 6.353258 2.164524 2.875211 4.369910 4.036955 5.190390 5.071977 4.624831 7.999719 2.894379 4.243682 3.814882 2.553081 3.092958 5.545112 5.203175 0.000000 6.790738 2.786536 6.437068 4.086688 2.803711 8.402809 4.608447 3.259222 2.190242 4.597019 1.106242 3.770573 5.474565 2.179173 4.154795 4.899976 5.451935 6.022518 6.270362 6.273140 7.076727 3.691949 3.717414 2.723176 3.101802 2.522107 5.291854 4.616781 1.782747 0.000000 2.117024 7.723932 2.447176 8.902633 4.160812 3.880125 9.765836 2.789928 4.735466 2.188406 5.619144 5.222532 1.106064 6.609805 6.551486 5.322719 7.691568 6.667601 7.742208 9.063813 2.561123 8.751721 3.110535 2.546906 5.544833 4.132761 3.101269 2.529616 6.332607 5.180927 0.000000 2.049756 8.575408 3.770940 9.402887 4.234549 4.298843 10.435167 2.866315 5.279029 2.200209 6.240743 4.863576 1.103314 7.481093 6.287046 4.475147 7.179984 5.653099 6.908626 8.659148 3.279838 9.407725 2.656158 3.202224 6.008972 5.006210 2.523782 3.097947 6.696137 5.877273 1.809514 0.000000 7.721366 2.051534 6.673014 3.767985 4.276639 8.777445 4.303279 4.896667 2.909271 5.750948 2.204382 5.297784 6.702756 1.102882 5.334969 6.641971 6.653876 7.728956 7.751377 7.128067 7.570408 3.280553 5.712422 4.319645 3.217486 2.731190 6.480196 5.270871 3.095967 2.502183 6.308921 7.417197 0.000000 8.280483 2.115960 7.544978 2.440700 4.123877 9.391699 3.877056 5.206479 2.750430 6.061250 2.186166 4.727493 7.301368 1.105986 4.310296 6.156049 5.468862 7.004068 6.732121 5.665171 8.263434 2.557027 5.988848 4.994815 2.479923 3.098101 6.521083 5.608783 2.558977 3.100236 7.166432 7.963783 1.809182 0.000000 7.525401 4.496084 7.771868 3.515115 2.725111 9.054160 5.545406 4.188450 2.573910 5.071875 2.855681 2.198055 6.526769 3.649709 1.094768 3.449363 2.152533 3.899374 3.423320 2.703405 8.009086 4.313256 4.605272 4.677580 2.103487 3.629775 5.006914 5.072738 2.290325 3.770131 6.859671 6.866732 4.550913 3.324238 0.000000 4.764314 7.528175 6.241570 7.491798 2.736298 6.828094 8.927154 2.595025 4.197653 2.953524 5.091181 2.201535 3.806595 6.536623 3.451733 1.093944 3.934325 2.160148 3.437308 5.454960 5.888399 7.859949 2.087379 3.639258 4.599082 4.688900 2.424068 3.850102 4.979011 5.148254 4.582733 3.507264 6.989265 6.758515 4.376450 0.000000 6.902701 8.890281 8.544090 8.234538 4.634973 8.814206 9.852401 4.962966 5.940799 5.292594 6.671853 3.449604 6.164332 8.052209 3.901982 2.163371 3.438382 1.096744 2.175706 4.727562 8.066595 8.854938 4.444188 5.992146 6.024529 6.674386 4.523312 6.062913 6.204477 6.923051 7.016785 5.760996 8.728698 8.076349 4.996088 2.465302 0.000000 8.786763 8.543512 10.054713 7.253842 5.371168 10.534206 9.078541 6.274055 6.258741 6.812292 6.755498 3.962834 8.002951 7.876382 3.440555 3.451096 2.184716 2.183281 1.095950 2.767350 9.756967 8.131651 6.017642 7.215544 5.999778 7.210548 6.121284 7.312928 6.021054 7.297648 8.760601 7.825638 8.757414 7.647401 4.326187 4.336009 2.513260 0.000000 9.712814 5.818430 10.129875 3.923090 5.025019 11.247428 5.988434 6.439142 4.972460 7.307036 4.930697 4.103795 8.755175 5.429769 2.685699 4.874980 2.183498 4.603423 3.440435 1.104255 10.282063 5.044490 6.645566 6.992972 4.401014 6.022130 7.050046 7.379217 4.063369 5.807449 9.175902 8.967266 6.464948 4.918804 2.417380 5.954933 5.565395 3.781018 0.000000 9.582902 7.252514 10.195992 5.471761 5.486254 10.969360 7.666380 6.832447 5.634673 7.370053 6.035532 4.387486 8.843575 6.601394 3.102836 4.860632 2.178517 4.320494 3.054938 1.107745 10.177145 6.621657 7.058089 7.578217 4.905964 6.589335 6.876734 7.422412 5.337454 6.945337 9.438670 9.050983 7.531630 5.980905 3.199845 5.929023 5.150527 3.149502 1.782556 0.000000 10.188572 7.412010 10.974665 5.598652 5.845267 11.832807 7.482094 7.112640 6.183273 7.903827 6.281080 4.622769 9.277904 7.019722 3.401188 4.883866 2.180897 4.114380 2.732383 1.104723 10.941321 6.649602 7.092596 7.833404 5.712488 7.247127 7.448888 8.161464 5.368234 7.025569 9.843936 9.309413 8.043596 6.605352 3.673041 5.954864 4.832708 2.552260 1.788910 1.780814 0.000000 3.218711 10.895384 2.609377 11.881251 7.438094 1.015732 13.114787 6.547386 7.689030 5.129461 8.971795 8.298547 4.486274 9.530762 9.398413 8.363233 10.400055 9.474905 10.437489 11.614091 2.067175 11.926202 7.141140 6.595336 7.968100 6.857111 5.388259 4.678257 9.788935 8.911045 4.581949 5.226687 9.030982 9.701826 9.636106 7.725102 9.721120 11.340303 11.848249 11.573066 12.524401 0.000000 2.399321 11.195438 3.243172 11.985105 7.101432 1.017013 13.323406 6.136215 7.678387 4.635157 9.023679 7.743351 3.881426 9.829873 8.928146 7.518408 9.775455 8.507809 9.586431 11.081328 2.085963 12.119606 6.515071 6.417521 7.982012 7.035790 4.620431 4.523882 9.695804 8.955659 4.332478 4.333914 9.501777 10.009845 9.358730 6.770040 8.584323 10.413407 11.458409 11.066527 11.896909 1.767922 0.000000 12.081932 3.219594 11.595625 2.608512 7.360698 13.554290 1.015750 8.404558 6.488575 9.717344 5.112564 7.509079 10.824110 4.483784 6.747672 8.697256 7.324667 9.136826 8.532482 6.965126 12.302933 2.066912 8.716315 8.124297 6.496503 7.132024 10.141562 9.611069 4.612557 5.443588 10.612826 11.183261 5.230258 4.577650 5.892602 9.431338 10.129154 9.135251 5.921408 7.637025 7.336817 13.966036 14.120039 0.000000 11.417998 2.400717 10.727293 3.243089 7.079988 12.834945 1.016987 7.890045 6.122004 9.205068 4.628987 7.539133 10.142293 3.882687 7.080445 8.757422 7.924898 9.437662 9.080323 7.872616 11.542996 2.085997 8.243036 7.393998 6.360767 6.550338 9.801617 9.067670 4.453084 4.679694 9.766588 10.542440 4.341283 4.331194 6.248626 9.325409 10.418496 9.828999 6.898972 8.568840 8.368235 13.200229 13.474449 1.767960 0.000000 0.2940936 0.1204447 0.0903033 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= 251 251 251 251 252 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 12962 LenP2D= 39705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.35D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 251 251 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1048.73214476666 -1048.70686930217 0.025275464495 -1049.08086371560 -0.373994413433 -1049.02351356838 0.057350147219 -1049.19716964262 -0.173656074240 -1049.24032021235 -0.043150569729 -1049.24122857459 -0.000908362237 -1049.24141091054 -0.000182335958 -1049.24141734526 -0.000006434713 -1049.24147654832 -0.000059203066 -1049.24147897673 -0.000002428410 -1049.24147800968 0.000000967056 -1049.24147970843 -0.000001698747 -1049.24147977476 -0.000000066334 -1049.24147977702 -0.000000002262 -1049.24147977714 -0.000000000113 -1049.24147977712 0.000000000013 -1049.24147978 17 1.045069439075e+03 -5.973993881604e+03 2.118290989582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. -5.52846130e-01 -7.85577817e-01 7.04164459e-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 45 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015736986 0.009234712 0.003000945 0.003320175 -0.016192663 0.007668135 0.040981603 -0.048172338 -0.012998651 0.006844623 0.057560613 -0.028818844 0.007953694 -0.007647187 0.011731383 0.001201073 -0.005636938 0.002924443 -0.002076692 0.006128594 0.001072493 0.000687438 0.005392339 -0.006577300 -0.007344978 0.006843581 -0.005800598 0.000375851 -0.000105306 -0.002046119 0.001159179 0.007439257 0.002256679 -0.007404176 -0.017688721 -0.006303658 -0.005511706 0.003146892 0.003498121 -0.001042703 -0.007128756 0.001849601 -0.001434702 0.000083255 0.000631917 -0.001560877 -0.001525585 0.001401272 0.004430592 0.004256697 -0.000203874 -0.007992899 0.005496860 0.007476538 0.002110746 0.003656753 -0.000668064 0.010265778 0.003165224 -0.004957956 -0.042971412 0.036042967 0.000282831 0.008347263 -0.048137496 0.028207249 0.002000716 -0.002365713 -0.004349410 0.000205558 0.002447729 -0.002757222 -0.001931930 -0.004150961 0.004228348 0.001822373 0.003243286 0.002150480 0.001106970 -0.000759321 0.004983336 0.001482591 -0.001021645 0.005088167 -0.002294812 -0.003754263 -0.004415462 -0.001853543 -0.003445969 -0.002175874 0.003146027 0.000393603 0.000854395 0.007915425 -0.000997906 0.001640219 -0.004993501 0.004735064 -0.004227616 -0.002375017 0.001391670 -0.000969632 0.003816428 -0.001776957 -0.002042279 -0.005388052 -0.001279409 0.001496983 -0.003022572 0.002131200 0.002340386 0.002369764 0.007210443 0.000369429 0.002807629 -0.002733357 -0.000115512 0.000433359 0.000665259 -0.005334920 -0.000621947 0.004248442 0.002034339 0.001618517 -0.005945174 -0.006229653 -0.002490300 0.008913936 0.004118115 0.006039036 0.005991618 -0.001632386 -0.004393603 -0.009354327 0.001319227 0.057560613 0.011475131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.25816876595 -1049.25818062835 -0.000011862399 -1049.25818048147 0.000000146885 -1049.25818065535 -0.000000173881 -1049.25818065771 -0.000000002362 -1049.25818065850 -0.000000000794 -1049.25818065857 -0.000000000069 -1049.25818065862 -0.000000000044 -1049.25818066 8 1.044214886836e+03 -5.936858046108e+03 2.100322966905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798179 -18.797157 -18.745709 -18.744871 -14.028923 -14.028015 -14.010098 -10.049320 -10.048290 -9.954617 -9.953052 -9.935069 -9.933071 -9.932924 -9.897675 -9.896876 -9.896653 -9.887957 -9.882560 -9.878615 -9.874907 -9.874613 -1.004873 -1.003750 -0.924525 -0.923394 -0.860273 -0.839802 -0.838869 -0.754203 -0.723971 -0.707901 -0.679133 -0.659670 -0.645508 -0.610868 -0.599936 -0.572561 -0.563015 -0.534304 -0.532792 -0.518940 -0.505367 -0.503984 -0.493958 -0.470744 -0.464891 -0.457785 -0.434444 -0.421211 -0.419849 -0.412361 -0.406676 -0.403750 -0.389549 -0.386358 -0.380996 -0.374076 -0.372273 -0.359394 -0.356530 -0.353592 -0.348224 -0.341496 -0.333722 -0.329712 -0.318524 -0.315153 -0.307151 -0.301490 -0.295206 -0.292250 -0.290311 -0.277756 -0.250933 -0.247630 -0.238470 -0.237313 -0.232229 -0.228835 -0.227908 -0.199149 -0.151494 -0.017134 -0.006749 -0.005763 -0.002655 0.032087 0.037546 0.066593 0.071490 0.077302 0.082568 0.089780 0.100684 0.103369 0.106951 0.113729 0.115767 0.120024 0.122158 0.125613 0.135505 0.141432 0.146141 0.152689 0.155335 0.159439 0.165888 0.173493 0.176929 0.177364 0.178329 0.184842 0.189085 0.193907 0.197415 0.199900 0.208112 0.217548 0.222796 0.226853 0.232540 0.242342 0.243471 0.251396 0.257791 0.263189 0.266869 0.270724 0.274347 0.279596 0.283569 0.287627 0.298146 0.313573 0.319954 0.321519 0.324742 0.333598 0.343456 0.352021 0.353355 0.355420 0.365100 0.368188 0.373148 0.385354 0.389371 0.392333 0.398333 0.400738 0.401844 0.408967 0.419665 0.423851 0.427218 0.436304 0.440290 0.443280 0.452735 0.459033 0.464156 0.465787 0.475038 0.491297 0.494892 0.499157 0.505658 0.515249 0.522146 0.540534 0.551176 0.553529 0.557878 0.572332 0.594406 0.600264 0.623109 0.650664 0.666564 0.667777 0.689384 0.700522 0.719450 0.726668 0.752143 0.762972 0.765136 0.776285 0.792514 0.794968 0.801311 0.802238 0.830073 0.842411 0.844660 0.874335 0.881896 0.888939 0.893869 0.917879 0.923158 0.933159 0.939690 0.956621 0.968158 0.971072 0.982901 0.992935 0.999871 1.012197 1.032406 1.040160 1.051360 1.084867 1.090021 1.095645 1.102454 1.109358 1.134267 1.139440 1.142179 1.153292 1.155705 1.160851 1.179738 1.205762 1.228059 1.257861 1.291200 1.308510 1.325557 1.336528 1.370022 1.392416 1.404117 1.497631 1.533586 1.579075 1.647181 1.655839 1.734057 1.737609 22.321319 22.347649 22.349016 22.485011 22.495913 22.570839 22.576787 22.593610 22.603389 22.647759 22.657946 22.673014 22.679274 22.740187 22.813913 31.437138 31.437943 31.575067 41.508524 41.510561 41.532176 41.534525 29.116436 29.116452 29.117845 29.117833 22.046177 22.046175 22.046871 15.960578 15.960585 15.959190 15.959167 15.958473 15.958447 15.957194 15.956527 15.956244 15.956484 15.955768 15.954749 15.953541 15.955085 15.956074 2.421616 2.420867 2.775524 2.775817 1.788711 2.077502 2.077628 1.497699 1.457316 1.553407 1.538751 1.631948 1.651839 1.686147 1.525521 1.642568 1.626964 1.572016 1.608861 1.401949 1.400880 1.423443 1.503627 1.272890 1.567414 1.418048 1.306849 1.253829 1.227971 1.378227 1.456904 1.510441 1.908382 2.135267 1.393126 1.381329 1.727669 1.469768 1.251426 1.099425 1.417355 1.359080 1.353424 1.250968 1.265488 1.547384 1.420852 1.552966 1.548880 1.321221 1.375823 1.453035 2.069345 2.322291 1.962052 1.962793 1.517716 2.434773 2.432581 1.165992 1.587968 1.375385 2.290909 2.363423 1.728872 1.911270 1.882126 1.459624 1.552109 1.264435 1.189651 1.380373 1.173044 1.412803 1.367376 1.234500 1.210590 1.255772 1.483327 1.291312 1.619948 1.708134 1.280727 1.347450 1.466208 2.011545 1.411943 1.275831 1.676122 1.268284 1.230673 1.083897 1.613613 1.441061 1.461695 1.215029 1.498694 1.291148 1.298782 1.553504 1.518909 1.681718 1.648178 1.267823 1.249819 1.547927 1.627066 1.485411 1.616412 1.848662 1.558493 1.515340 1.571548 1.491720 1.450407 1.662517 1.613778 1.753513 1.531405 1.561258 1.625176 1.693091 1.585801 1.638909 1.826907 2.028189 1.868408 1.754347 2.058140 1.864033 2.095786 1.866182 1.875697 2.081983 1.994895 1.773295 1.982447 2.264614 2.344260 2.311036 2.601476 2.291638 2.143938 2.296651 2.841305 2.099519 2.768995 2.282658 1.924191 1.860495 2.170041 2.580519 2.085422 2.451440 2.220762 2.207093 2.021072 3.426863 1.999729 2.111547 2.156496 2.544751 2.614375 2.445420 2.377239 2.422311 2.517018 2.418240 2.654883 2.694757 2.874336 2.854863 2.644997 2.702400 2.762998 2.783955 2.993976 2.859609 2.859775 3.044838 2.964567 2.807167 2.853346 2.907585 2.970204 2.946498 2.855619 2.908224 2.934918 2.953764 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0.36377 0.34563 0.32822 1.13238 0.85935 0.94913 0.88709 1.00441 1.17481 1.24159 0.21717 0.37534 0.44642 1.13252 0.85921 0.97290 0.84937 1.12176 1.08777 1.17521 0.33980 0.31991 0.42986 1.13252 0.85921 0.97287 0.84954 1.25822 1.05248 1.07379 0.44534 0.28732 0.35711 1.15906 0.83121 0.80368 0.72468 1.02991 0.94069 1.12985 0.20751 0.03101 0.28590 1.15906 0.83139 0.82277 0.71096 1.01127 1.05383 1.09297 0.25963 0.29948 0.37613 1.15906 0.83139 0.82280 0.71082 0.99406 1.04635 1.11768 0.23513 0.28630 0.41339 1.17431 0.81423 0.72956 0.66383 0.82197 0.92681 0.88763 0.06031 0.20973 0.15911 1.17430 0.81424 0.72937 0.66666 0.87111 0.87894 0.88738 0.10540 0.16597 0.15690 1.17428 0.81420 0.72776 0.60759 0.85010 0.92762 0.89350 0.03005 0.19884 0.14825 1.17428 0.81420 0.72791 0.60809 0.87296 0.91088 0.88738 0.08506 0.15999 0.13455 1.17441 0.81408 0.76733 0.30104 0.90777 0.83041 0.82938 -0.09757 -0.08859 0.10969 1.17443 0.81417 0.74588 0.62341 0.75031 0.97671 0.85101 0.05693 0.17910 0.12633 1.17443 0.81417 0.74602 0.62409 0.73123 0.95456 0.89217 0.04223 0.18235 0.13783 1.17429 0.81399 0.74181 0.56792 0.88388 0.92055 0.83876 0.21273 0.13082 0.26666 1.17430 0.81413 0.74411 0.53333 0.89133 0.90945 0.83983 0.18370 0.04271 0.25586 1.17444 0.81397 0.75812 0.39770 0.86433 0.91598 0.78532 -0.07106 -0.22170 0.12333 1.17442 0.81409 0.75424 0.52730 0.88647 0.92042 0.79533 0.10107 0.04852 0.21232 1.17435 0.81412 0.74583 0.54764 0.87921 0.92250 0.82502 0.11987 0.19429 0.20952 1.17420 0.81431 0.72343 0.73408 0.88843 0.92774 0.91351 0.18384 0.24299 0.21904 1.17457 0.81441 0.80365 0.13272 0.84701 0.81156 0.79542 0.07611 0.12000 0.12977 1.17457 0.81441 0.80363 0.13334 0.82087 0.82422 0.80863 0.09695 0.10699 0.12092 0.51521 0.26379 0.51574 0.26288 0.51427 0.25692 0.51609 0.25854 0.51225 0.24615 0.51093 0.25615 0.51137 0.22582 0.51260 0.27556 0.50978 0.26188 0.51591 0.26266 0.51604 0.25975 0.50967 0.26082 0.51750 0.23840 0.51918 0.25916 0.51751 0.26924 0.51657 0.25509 0.50987 0.25269 0.50759 0.26256 0.51030 0.27107 0.48798 0.17180 0.48718 0.17530 0.48790 0.17156 0.48730 0.17579 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 45 O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.286335 -0.287692 -0.288312 -0.288393 -0.143514 -0.617493 -0.616984 -0.447486 -0.450264 -0.372191 -0.375296 0.452028 -0.298255 -0.299079 -0.551399 -0.388743 0.459573 -0.234190 -0.432339 -0.821587 0.294782 0.295466 0.220995 0.221375 0.228807 0.225373 0.241609 0.232924 0.262809 0.211844 0.228340 0.221427 0.224213 0.229506 0.244093 0.221665 0.213250 0.228346 0.237443 0.229859 0.218625 0.340228 0.337525 0.340540 0.336908 0.00000 -4.24236033e-01 -7.75476704e-01 3.80143574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0783 -1.9711 0.9662 2.4457 -89.6939 -136.4428 -127.4290 -9.8299 14.8762 -1.1077 28.1613 -18.5876 -9.5738 -9.8299 14.8762 -1.1077 -59.9047 16.8991 9.5696 37.4390 -101.1364 3.5688 -35.9566 -31.4345 10.4414 -44.4813 -6196.7277 -4348.2819 -578.8775 -592.9810 1085.1377 -610.1866 -102.0082 -61.6489 -90.4670 -2173.2912 -1465.5346 -806.7251 38.2022 11.6872 -129.1251 0 -1049.2581807 3.833E-9 7.686E-6 20.9372462,-13.8193926,-7.1178536,-7.3083166,11.0601119,-0.8235184 C01 [X(C15H23N3O4)] -0.424236 -0.7754767 0.3801436 @ -0.000003830 -0.000004039 0.000011828 0.000008852 -0.000010666 -0.000015949 0.000016194 -0.000019061 -0.000003313 -0.000004086 0.000023212 -0.000024810 -0.000006762 0.000008246 0.000012400 0.000004568 0.000006109 -0.000006100 0.000002083 -0.000006886 -0.000014325 -0.000004454 -0.000006960 0.000002566 0.000007133 -0.000006150 -0.000020799 0.000001920 0.000001138 -0.000004317 0.000002716 -0.000000292 0.000004599 0.000009418 0.000008842 0.000004203 0.000000646 -0.000000908 -0.000006500 -0.000002676 0.000014099 -0.000003315 0.000000181 -0.000001738 0.000007030 0.000000590 -0.000006803 0.000002865 -0.000002687 0.000008163 0.000010334 -0.000002517 -0.000003572 0.000009965 0.000005987 -0.000004896 0.000006952 -0.000004648 0.000006017 -0.000006702 -0.000018294 0.000024236 -0.000014614 -0.000001216 -0.000016484 0.000026312 0.000001015 0.000000557 -0.000004152 0.000001764 -0.000005794 0.000000031 -0.000002540 0.000003342 0.000000828 -0.000001806 0.000002644 -0.000002644 -0.000001479 0.000000769 0.000003514 0.000000403 0.000001370 0.000000328 -0.000001144 -0.000006240 -0.000001375 -0.000003011 -0.000002729 -0.000006923 0.000000399 -0.000002174 -0.000002325 0.000002051 -0.000003863 0.000001382 0.000004239 -0.000000239 -0.000003620 -0.000001398 0.000000437 -0.000007103 -0.000001519 0.000005895 -0.000001097 -0.000003270 -0.000007012 0.000003592 0.000000625 -0.000003103 0.000009605 -0.000001574 -0.000000530 0.000010428 0.000000915 0.000000874 0.000009199 0.000002424 0.000002750 0.000011014 0.000000581 -0.000000353 0.000011681 -0.000001669 0.000000204 0.000000110 -0.000000912 0.000003176 0.000001669 -0.000001494 0.000000916 -0.000006305 -0.000001718 -0.000002507 -0.000006144 286.17819999999983 AuxInfo=1/0/N:20,18,10,11,19,16,8,9,13,14,15,17,12,21,22,6,7,5,3,4,1,2/E:(3,4)(7,8)(9,10)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:45OOO1O1NNNCCCCC3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s5;s1s10;s2s11;s12;s12;s15;s16;s17s18;s17;s1s3s6;s2s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s20;s20;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000209162 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H23N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.17819999999983 0 1 AuxInfo=1/0/N:20,18,10,11,19,16,8,9,13,14,15,17,12,21,22,6,7,5,3,4,1,2/E:(3,4)(7,8)(9,10)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:45OOO1O1NNNCCCCC3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s5;s1s10;s2s11;s12;s12;s15;s16;s17s18;s17;s1s3s6;s2s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s20;s20;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4449.inp" -scrdir="/scratch/" chk=000209162-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 000209162 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000055 0.091455 0.025714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.024956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.0620243908 266 620 266 83 83 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 45 45 45 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 0 286.17819999999983 AuxInfo=1/0/N:20,18,10,11,19,16,8,9,13,14,15,17,12,21,22,6,7,5,3,4,1,2/E:(3,4)(7,8)(9,10)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:45OOO1O1NNNCCCCC3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s5;s1s10;s2s11;s12;s12;s15;s16;s17s18;s17;s1s3s6;s2s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s20;s20;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.234932 0.000000 2.363379 8.488695 0.000000 10.084997 2.363904 9.687807 0.000000 5.021542 5.016459 5.397329 5.292122 0.000000 2.271630 10.547776 2.349383 11.464516 6.771118 0.000000 11.290034 2.272678 10.709820 2.349085 6.718456 12.724660 0.000000 3.870564 5.861325 4.430104 6.538216 1.470330 5.813273 7.682541 0.000000 5.749449 3.866851 5.521105 4.340499 1.471113 7.184833 5.772977 2.507698 0.000000 2.494738 7.032975 3.331814 7.673868 2.528665 4.357234 8.981078 1.553463 3.384302 0.000000 6.974304 2.493849 6.624400 3.311655 2.529143 8.486820 4.344794 3.432413 1.553051 4.641768 0.000000 5.761818 5.674034 6.508871 5.380957 1.408361 7.566588 7.030914 2.514326 2.510000 3.357051 3.337640 0.000000 1.486116 8.050718 2.772548 8.953990 3.870852 3.635025 10.036535 2.548555 4.689765 1.534335 5.762074 4.713695 0.000000 7.956602 1.486624 7.204359 2.767045 3.870995 9.188852 3.633839 4.754198 2.548240 5.763686 1.534893 4.667967 6.864032 0.000000 7.069536 5.369696 7.643151 4.508557 2.472608 8.729784 6.415342 3.827131 2.916065 4.656747 3.433539 1.431058 6.082233 4.501690 0.000000 5.574119 7.005547 6.818305 6.685867 2.474704 7.522181 8.265691 2.926933 3.824608 3.493367 4.651384 1.430287 4.613582 6.051838 2.446997 0.000000 8.015833 6.470080 8.826279 5.216908 3.772271 9.690808 7.169030 4.999779 4.327615 5.724782 4.754128 2.486730 7.106437 5.752550 1.413258 2.840910 0.000000 6.730120 7.866056 8.118152 7.168258 3.756974 8.618383 8.847983 4.334907 4.971443 4.817145 5.680413 2.463428 5.890980 7.018593 2.805259 1.408946 2.443409 0.000000 7.868239 7.651768 9.039693 6.550293 4.275228 9.642516 8.374705 5.205104 5.189374 5.792670 5.739909 2.866896 7.025259 6.909881 2.445338 2.459393 1.418669 1.411813 0.000000 9.405251 6.673317 10.053444 4.941478 5.011965 10.964321 6.995793 6.351908 5.236900 7.090774 5.446413 3.871714 8.522918 6.139404 2.540519 4.361581 1.520840 3.844014 2.554611 0.000000 1.409613 9.292814 1.257245 10.297287 5.598008 1.377466 11.460648 4.564189 5.999633 3.207129 7.226651 6.513970 2.443172 7.974143 7.719776 6.572982 8.773075 7.780119 8.801769 10.070258 0.000000 10.148195 1.410191 9.592515 1.257402 5.537402 11.535579 1.377374 6.593720 4.513472 7.811476 3.193470 5.870436 8.952799 2.440210 5.245831 7.177432 6.105453 7.812743 7.362350 6.018472 10.305880 0.000000 4.173892 6.417096 5.133508 7.012819 2.118271 6.318718 8.046958 1.107314 3.367395 2.197591 4.031276 2.685042 2.785081 5.475864 4.059294 2.644240 5.041708 3.974580 5.006678 6.472533 5.108649 7.057008 0.000000 4.141043 5.390285 4.212022 6.456036 2.098476 5.953288 7.317746 1.107866 2.565138 2.179459 3.168897 3.363522 2.765555 4.359736 4.526519 3.948951 5.795917 5.343050 6.136951 7.054787 4.610533 6.307172 1.771252 0.000000 6.263233 4.102515 6.020743 4.089504 2.118103 7.513967 5.873082 3.349231 1.107912 3.947801 2.188575 2.679887 5.377968 2.743033 2.647313 4.046650 3.969416 5.000552 4.986841 4.679498 6.448857 4.524503 4.204261 3.586522 0.000000 5.201067 4.208261 4.611113 5.084607 2.099026 6.437789 6.326718 2.547982 1.107462 3.096906 2.188320 3.362788 4.243211 2.808952 3.946850 4.526769 5.346523 5.776452 6.130970 6.274951 5.238408 5.101008 3.580557 2.324167 1.772283 0.000000 2.746195 7.644835 4.052348 7.979803 2.790171 4.552858 9.481138 2.190543 3.844002 1.104927 5.190635 3.153571 2.176915 6.360222 4.419567 2.975909 5.282243 4.142741 5.169365 6.678485 3.646488 8.272678 2.561958 3.095653 4.188590 3.775676 0.000000 2.728918 6.778990 2.816002 7.478006 2.769654 4.069963 8.842763 2.179258 3.155284 1.105681 4.530559 3.750722 2.164271 5.407767 4.855009 4.185795 6.012722 5.479434 6.279852 7.250144 2.942041 7.619277 3.100343 2.512534 3.570460 2.605311 1.784391 0.000000 7.602262 2.688491 7.509539 2.794316 2.755951 9.240701 4.004091 3.860099 2.178679 5.167595 1.104009 3.093636 6.353258 2.164524 2.875211 4.369909 4.036955 5.190390 5.071976 4.624830 7.999719 2.894378 4.243682 3.814882 2.553080 3.092958 5.545112 5.203175 0.000000 6.790738 2.786536 6.437067 4.086689 2.803711 8.402808 4.608448 3.259222 2.190242 4.597018 1.106242 3.770573 5.474565 2.179173 4.154795 4.899976 5.451935 6.022518 6.270362 6.273140 7.076727 3.691949 3.717413 2.723175 3.101801 2.522107 5.291854 4.616781 1.782748 0.000000 2.117024 7.723932 2.447176 8.902632 4.160812 3.880125 9.765836 2.789927 4.735466 2.188406 5.619144 5.222531 1.106064 6.609805 6.551485 5.322718 7.691567 6.667601 7.742207 9.063813 2.561123 8.751720 3.110534 2.546905 5.544833 4.132760 3.101269 2.529616 6.332607 5.180926 0.000000 2.049756 8.575408 3.770940 9.402887 4.234549 4.298844 10.435167 2.866315 5.279029 2.200209 6.240743 4.863576 1.103315 7.481093 6.287046 4.475147 7.179983 5.653100 6.908625 8.659148 3.279838 9.407724 2.656158 3.202224 6.008972 5.006210 2.523782 3.097947 6.696137 5.877272 1.809513 0.000000 7.721366 2.051533 6.673015 3.767985 4.276639 8.777445 4.303279 4.896666 2.909270 5.750947 2.204382 5.297784 6.702756 1.102881 5.334968 6.641970 6.653875 7.728956 7.751377 7.128067 7.570408 3.280553 5.712422 4.319645 3.217485 2.731190 6.480196 5.270872 3.095966 2.502182 6.308920 7.417196 0.000000 8.280483 2.115960 7.544979 2.440699 4.123877 9.391699 3.877056 5.206479 2.750430 6.061250 2.186165 4.727493 7.301367 1.105986 4.310296 6.156049 5.468861 7.004068 6.732121 5.665170 8.263434 2.557028 5.988848 4.994816 2.479923 3.098100 6.521084 5.608783 2.558977 3.100236 7.166432 7.963783 1.809182 0.000000 7.525402 4.496084 7.771868 3.515115 2.725110 9.054160 5.545406 4.188449 2.573909 5.071874 2.855681 2.198056 6.526768 3.649709 1.094768 3.449363 2.152533 3.899374 3.423320 2.703405 8.009086 4.313256 4.605272 4.677580 2.103487 3.629775 5.006915 5.072737 2.290325 3.770131 6.859670 6.866732 4.550913 3.324237 0.000000 4.764315 7.528176 6.241570 7.491799 2.736299 6.828094 8.927155 2.595026 4.197654 2.953524 5.091182 2.201534 3.806595 6.536624 3.451733 1.093944 3.934324 2.160148 3.437307 5.454960 5.888398 7.859949 2.087380 3.639259 4.599082 4.688901 2.424068 3.850102 4.979012 5.148254 4.582733 3.507264 6.989265 6.758516 4.376450 0.000000 6.902701 8.890281 8.544090 8.234539 4.634973 8.814206 9.852401 4.962966 5.940799 5.292593 6.671853 3.449604 6.164332 8.052210 3.901983 2.163372 3.438382 1.096744 2.175706 4.727562 8.066595 8.854938 4.444189 5.992146 6.024530 6.674386 4.523312 6.062913 6.204477 6.923051 7.016784 5.760995 8.728697 8.076349 4.996088 2.465301 0.000000 8.786763 8.543512 10.054712 7.253842 5.371167 10.534206 9.078541 6.274054 6.258740 6.812291 6.755497 3.962834 8.002950 7.876382 3.440554 3.451095 2.184716 2.183280 1.095949 2.767351 9.756966 8.131650 6.017642 7.215544 5.999777 7.210547 6.121283 7.312927 6.021053 7.297647 8.760600 7.825637 8.757414 7.647400 4.326186 4.336009 2.513260 0.000000 9.712814 5.818431 10.129875 3.923091 5.025018 11.247428 5.988435 6.439143 4.972460 7.307036 4.930698 4.103795 8.755175 5.429770 2.685699 4.874980 2.183498 4.603422 3.440435 1.104255 10.282063 5.044490 6.645566 6.992972 4.401014 6.022130 7.050046 7.379217 4.063368 5.807449 9.175901 8.967266 6.464948 4.918804 2.417380 5.954933 5.565395 3.781017 0.000000 9.582902 7.252513 10.195992 5.471761 5.486253 10.969360 7.666379 6.832446 5.634672 7.370052 6.035531 4.387485 8.843574 6.601394 3.102836 4.860631 2.178517 4.320493 3.054938 1.107745 10.177145 6.621656 7.058088 7.578217 4.905963 6.589334 6.876733 7.422412 5.337454 6.945336 9.438669 9.050983 7.531629 5.980904 3.199845 5.929023 5.150527 3.149502 1.782555 0.000000 10.188572 7.412010 10.974665 5.598653 5.845267 11.832807 7.482094 7.112641 6.183273 7.903827 6.281080 4.622770 9.277904 7.019723 3.401189 4.883866 2.180898 4.114380 2.732384 1.104723 10.941320 6.649602 7.092596 7.833405 5.712488 7.247127 7.448889 8.161465 5.368234 7.025569 9.843936 9.309413 8.043596 6.605352 3.673042 5.954864 4.832708 2.552260 1.788910 1.780815 0.000000 3.218710 10.895384 2.609377 11.881251 7.438094 1.015732 13.114788 6.547385 7.689030 5.129462 8.971795 8.298546 4.486273 9.530761 9.398413 8.363233 10.400054 9.474906 10.437489 11.614091 2.067175 11.926202 7.141140 6.595335 7.968100 6.857111 5.388259 4.678257 9.788935 8.911044 4.581949 5.226687 9.030982 9.701826 9.636106 7.725102 9.721119 11.340302 11.848249 11.573066 12.524401 0.000000 2.399321 11.195438 3.243172 11.985106 7.101433 1.017013 13.323407 6.136215 7.678388 4.635158 9.023680 7.743351 3.881427 9.829873 8.928147 7.518408 9.775455 8.507810 9.586432 11.081329 2.085964 12.119607 6.515072 6.417521 7.982013 7.035790 4.620431 4.523883 9.695804 8.955659 4.332478 4.333915 9.501777 10.009846 9.358730 6.770041 8.584323 10.413407 11.458410 11.066527 11.896909 1.767922 0.000000 12.081932 3.219593 11.595625 2.608511 7.360697 13.554290 1.015750 8.404558 6.488574 9.717343 5.112563 7.509079 10.824109 4.483783 6.747671 8.697256 7.324667 9.136826 8.532482 6.965126 12.302932 2.066912 8.716314 8.124297 6.496502 7.132023 10.141562 9.611069 4.612556 5.443588 10.612825 11.183260 5.230257 4.577649 5.892602 9.431338 10.129154 9.135250 5.921408 7.637024 7.336817 13.966035 14.120039 0.000000 11.417998 2.400716 10.727293 3.243088 7.079987 12.834944 1.016987 7.890045 6.122004 9.205067 4.628986 7.539134 10.142293 3.882687 7.080445 8.757422 7.924898 9.437662 9.080323 7.872616 11.542995 2.085997 8.243035 7.393998 6.360766 6.550337 9.801617 9.067670 4.453084 4.679694 9.766587 10.542439 4.341282 4.331194 6.248626 9.325409 10.418496 9.828999 6.898973 8.568840 8.368235 13.200228 13.474449 1.767960 0.000000 C15H23N3O4 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 0 286.17819999999983 AuxInfo=1/0/N:20,18,10,11,19,16,8,9,13,14,15,17,12,21,22,6,7,5,3,4,1,2/E:(3,4)(7,8)(9,10)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:45OOO1O1NNNCCCCC3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s8;s9;s5;s1s10;s2s11;s12;s12;s15;s16;s17s18;s17;s1s3s6;s2s4s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s18;s19;s20;s20;s20;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2940936 0.1204447 0.0903033 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= 15931 NPrTT= 80731 LenC2= 12962 LenP2D= 39705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.35D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 249 249 249 249 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1048.75333383149 -1048.63445773936 0.118876092131 -1049.06120568886 -0.426747949502 -1049.03136318876 0.029842500096 -1049.18649037433 -0.155127185570 -1049.25633279443 -0.069842420097 -1049.25779377185 -0.001460977416 -1049.25808705969 -0.000293287839 -1049.25811184811 -0.000024788428 -1049.25822414513 -0.000112297021 -1049.25822105758 0.000003087557 -1049.25822664351 -0.000005585932 -1049.25822750430 -0.000000860789 -1049.25822762499 -0.000000120695 -1049.25822762868 -0.000000003685 -1049.25822762872 -0.000000000040 -1049.25822762878 -0.000000000060 -1049.25822763 17 1.044214731831e+03 -5.936857782766e+03 2.100322798916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652464 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= 690000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.79D+02 1.04D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.55D+02 1.81D+00. 135 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 6.76D-01 8.89D-02. 135 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.46D-04 1.10D-03. 83 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.53D-08 1.69D-05. 4 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.04D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.04D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 630 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.051 -13.771 225.501 -7.540 0.199 139.781 352.985 -18.162 415.347 -31.432 4.097 245.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5430.200S 2017-11-12T16:01:03.000+01:00 -18.79818 -18.79716 -18.74569 -18.74487 -14.02893 -14.02802 -14.01011 -10.04932 -10.04829 -9.95462 -9.95306 -9.93507 -9.93309 -9.93292 -9.89767 -9.89688 -9.89667 -9.88796 -9.88255 -9.87862 -9.87491 -9.87462 -1.00487 -1.00375 -0.92452 -0.92339 -0.86028 -0.83980 -0.83887 -0.75421 -0.72398 -0.70791 -0.67913 -0.65967 -0.64551 -0.61087 -0.59994 -0.57256 -0.56302 -0.53430 -0.53279 -0.51894 -0.50537 -0.50399 -0.49396 -0.47075 -0.46489 -0.45779 -0.43445 -0.42122 -0.41985 -0.41236 -0.40668 -0.40375 -0.38955 -0.38636 -0.38100 -0.37408 -0.37227 -0.35940 -0.35653 -0.35359 -0.34823 -0.34150 -0.33372 -0.32972 -0.31852 -0.31515 -0.30715 -0.30149 -0.29521 -0.29225 -0.29031 -0.27776 -0.25093 -0.24763 -0.23847 -0.23731 -0.23223 -0.22882 -0.22791 -0.19915 -0.15150 -0.01713 -0.00675 -0.00576 -0.00266 0.03208 0.03754 0.06659 0.07148 0.07730 0.08255 0.08978 0.10068 0.10337 0.10695 0.11373 0.11578 0.12002 0.12216 0.12561 0.13551 0.14143 0.14614 0.15268 0.15533 0.15943 0.16588 0.17349 0.17692 0.17736 0.17832 0.18484 0.18908 0.19391 0.19741 0.19989 0.20811 0.21754 0.22279 0.22685 0.23254 0.24233 0.24347 0.25140 0.25779 0.26319 0.26687 0.27073 0.27435 0.27960 0.28356 0.28763 0.29814 0.31359 0.31999 0.32152 0.32475 0.33360 0.34346 0.35201 0.35335 0.35541 0.36509 0.36818 0.37313 0.38536 0.38936 0.39232 0.39833 0.40074 0.40185 0.40896 0.41966 0.42384 0.42721 0.43634 0.44028 0.44327 0.45273 0.45902 0.46415 0.46578 0.47502 0.49129 0.49490 0.49917 0.50566 0.51524 0.52215 0.54054 0.55118 0.55354 0.55789 0.57232 0.59440 0.60027 0.62309 0.65066 0.66651 0.66775 0.68938 0.70053 0.71945 0.72665 0.75212 0.76297 0.76511 0.77627 0.79250 0.79498 0.80131 0.80224 0.83007 0.84241 0.84467 0.87432 0.88189 0.88895 0.89386 0.91788 0.92316 0.93315 0.93968 0.95662 0.96816 0.97108 0.98289 0.99293 0.99986 1.01219 1.03243 1.04016 1.05135 1.08486 1.09002 1.09562 1.10246 1.10934 1.13428 1.13944 1.14217 1.15328 1.15570 1.16084 1.17974 1.20576 1.22807 1.25786 1.29121 1.30853 1.32557 1.33654 1.37002 1.39241 1.40412 1.49762 1.53359 1.57906 1.64717 1.65582 1.73406 1.73762 22.32132 22.34765 22.34902 22.48501 22.49591 22.57083 22.57678 22.59360 22.60339 22.64775 22.65794 22.67301 22.67927 22.74019 22.81391 31.43713 31.43794 31.57505 41.50853 41.51056 41.53219 41.53453 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 45 O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.286335 -0.287683 -0.288328 -0.288398 -0.143613 -0.617453 -0.616996 -0.447240 -0.450561 -0.372260 -0.375303 0.452289 -0.298280 -0.299175 -0.551586 -0.388562 0.459511 -0.234254 -0.432317 -0.821616 0.294751 0.295526 0.220956 0.221306 0.228865 0.225437 0.241627 0.232932 0.262829 0.211872 0.228352 0.221441 0.224228 0.229539 0.244092 0.221603 0.213269 0.228349 0.237469 0.229877 0.218638 0.340228 0.337527 0.340544 0.336905 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 O O O O N N N C C C C C C C C C C C C C C C -0.286335 -0.287683 -0.288328 -0.288398 -0.143613 0.060301 0.060453 -0.004979 0.003742 0.102299 0.099398 0.452289 0.151513 0.154592 -0.307494 -0.166959 0.459511 -0.020985 -0.203968 -0.135633 0.294751 0.295526 0.00000 5.35943771e-01 -6.76233745e-01 -4.25784043e-01 2.36051357e+02 -1.37713873e+01 2.25500749e+02 -7.53956943e+00 1.98607429e-01 1.39780980e+02 -3.7340 -2.2232 -0.0007 -0.0006 0.0002 3.4459 9.6990 14.9865 20.2024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.2822 14.5998 20.1960 32.3027 36.8009 42.8907 59.7735 60.8072 64.1633 67.2446 80.7365 128.8969 139.8686 174.6114 180.8307 213.6070 216.1883 233.4734 235.9084 280.3558 281.9070 310.0987 359.4736 381.2879 405.1391 423.4851 448.0798 482.1861 489.4109 495.8807 496.1278 515.4427 520.2499 521.3528 555.4052 564.8474 583.6452 622.9380 626.4246 694.4109 703.8929 704.6371 705.9809 760.6486 765.1581 769.1687 787.2952 794.3776 846.5392 862.2900 864.9059 871.1599 874.4455 957.0998 968.9535 983.2133 1000.7889 1008.5309 1021.1507 1024.3276 1037.1942 1046.0918 1055.7385 1057.1573 1067.6898 1068.0475 1097.4784 1101.5931 1150.6155 1186.9290 1189.0067 1192.8419 1233.4341 1237.0862 1275.1451 1277.3249 1289.1431 1293.1849 1296.9568 1304.5086 1307.8957 1310.2577 1326.8635 1364.9076 1371.3915 1379.1784 1385.4152 1387.0009 1391.5839 1396.6369 1444.5018 1456.8726 1457.9403 1469.7817 1476.0775 1477.6167 1479.6831 1489.9050 1496.2492 1509.1890 1586.1640 1587.4756 1587.5747 1620.3645 1684.2455 1685.2775 2972.3990 2972.8879 2979.0320 3005.4427 3006.5265 3015.1838 3015.9248 3023.0864 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