Gaussian 09 GINC-KIMIK2024 CBGUSER 000297028 EM64L-G09RevD.01 21-Apr-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,16,15,13,18,14,6,7,17,8,9,10,5,12,11,4,3,2,1/E:(7,8)(10,11)/CRV:5.2,9.2,14.3,17.1/rA:44OOO1NCCCCCCCC3CCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;;s2s10;s1s3s11;s4;s10;s10;s14;s11;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s13;s13;s13;s15;s15;s15;s16;s16;s16;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32413.inp" -scrdir="/scratch/" chk=000297028.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 000297028 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 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 5 12 11 41 12 8 9 13 6 7 20 8 21 22 9 23 24 25 26 27 28 11 14 15 29 12 17 32 33 34 16 30 31 35 36 37 38 39 40 18 19 42 43 44 1.4801 1.3697 1.4364 0.9894 1.2041 1.5011 1.5008 1.4937 1.5272 1.5281 1.1126 1.5352 1.1105 1.1086 1.537 1.1076 1.1103 1.1119 1.1112 1.1113 1.1119 1.564 1.5402 1.5285 1.1189 1.5586 1.444 1.1021 1.0996 1.1021 1.5256 1.1086 1.1105 1.097 1.0942 1.0995 1.0963 1.0956 1.0966 1.2071 1.4313 1.1055 1.1043 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 5 11 8 8 9 1 1 1 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 4 4 4 6 6 25 4 4 4 7 7 27 11 11 11 14 14 15 2 2 2 10 10 12 1 1 3 4 4 4 32 32 33 10 10 10 16 16 30 10 10 10 35 35 36 14 14 14 38 38 39 18 18 18 42 42 43 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 12 41 9 13 13 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 14 15 29 15 29 29 10 12 17 12 17 17 3 11 11 32 33 34 33 34 34 16 30 31 30 31 31 35 36 37 36 37 37 38 39 40 39 40 40 42 43 44 43 44 44 118.9487 110.4799 110.3573 110.3045 110.2512 109.4279 103.4439 106.4243 113.1037 111.5347 112.339 112.2555 108.6141 110.0637 109.4567 110.0493 106.2071 112.333 110.0522 108.4435 109.5228 109.5402 106.7882 109.363 112.9192 108.1393 109.6116 109.4765 107.2589 109.6612 108.1071 112.8759 109.3992 109.4502 107.267 110.7574 109.1762 107.093 111.9358 109.0806 108.6559 109.8716 107.9072 105.7281 108.7109 114.4792 109.9386 122.8765 107.0065 130.0811 108.9298 115.1221 108.9675 108.3846 106.7377 108.3795 112.0883 109.691 110.3867 109.9884 109.41 105.0404 111.6535 111.3689 110.9547 107.7754 106.6319 108.2526 111.6791 111.8363 110.8994 107.542 107.3104 107.3405 111.4264 111.8441 111.4573 107.3316 107.1729 107.3552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 A83 A84 11 17 11 17 17 18 17 18 18 19 18 19 30 30 30 30 -1 -1 -2 -2 180.8424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.707 179.4819 180.6409 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 12 5 5 41 41 41 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 1 1 1 7 7 7 20 20 20 1 1 1 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 14 14 14 15 15 15 29 29 29 11 11 11 15 15 15 29 29 29 11 11 11 14 14 14 29 29 29 2 2 10 10 17 17 2 2 2 10 10 10 12 12 12 10 10 10 30 30 30 31 31 31 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 5 5 5 12 12 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 6 7 20 3 11 10 12 17 6 25 26 6 25 26 7 27 28 7 27 28 32 33 34 32 33 34 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 2 12 17 2 12 17 2 12 17 16 30 31 16 30 31 16 30 31 35 36 37 35 36 37 35 36 37 1 3 1 3 1 3 42 43 44 42 43 44 42 43 44 38 39 40 38 39 40 38 39 40 -77.0181 162.1766 43.6294 2.3404 -179.6372 68.0574 -50.3188 -167.9199 62.9536 -59.38 -177.9012 -174.977 62.6894 -55.8318 -62.5144 178.2819 59.798 175.3848 56.1811 -62.3027 60.9173 -61.0258 177.0089 -176.9508 61.1062 -60.8591 -66.915 171.9134 56.0289 47.8246 -73.347 170.7685 175.6011 54.4295 -61.455 70.9997 -51.313 -167.7907 -47.2811 -169.5938 73.9286 -174.6364 63.0508 -53.4268 -55.0091 69.2835 -173.3235 65.6773 -170.0301 -52.6371 -177.9611 -53.6685 63.7245 54.0378 172.4437 -70.2923 176.6499 -64.9442 52.3198 -66.541 51.8649 169.1289 176.829 -65.2922 58.0613 53.1335 171.0123 -65.6342 -64.3355 53.5432 176.8968 163.5116 -74.0052 41.2741 -74.393 48.0902 163.3695 45.8854 168.3685 -76.3522 68.7515 -170.7144 -50.0515 -54.2441 66.29 -173.0471 -174.7698 -54.2358 66.4272 32.6568 -149.514 -86.4601 91.3691 147.5075 -34.6633 8.2131 -112.0385 127.7627 129.1967 8.9451 -111.2537 -107.8077 131.9406 11.7418 60.2137 -60.3642 179.8532 -62.1003 177.3218 57.5392 -176.9942 62.4279 -57.3547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 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= 13530 NPrTT= 67635 LenC2= 12142 LenP2D= 38274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.25D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00217 0.00248 0.00369 0.00401 0.00453 0.00505 0.00542 0.00611 0.00753 0.00805 0.00870 0.01558 0.01973 0.02175 0.02469 0.03022 0.03188 0.03453 0.03510 0.03614 0.03792 0.03903 0.04206 0.04462 0.04481 0.04549 0.04795 0.04892 0.05056 0.05080 0.05456 0.05491 0.05565 0.05592 0.05628 0.05715 0.05819 0.06307 0.06539 0.06662 0.06844 0.07235 0.07407 0.07720 0.08091 0.08157 0.08258 0.08441 0.08476 0.08907 0.08995 0.09640 0.10591 0.12294 0.12374 0.13797 0.14826 0.15437 0.15622 0.15920 0.15952 0.16000 0.16000 0.16001 0.16001 0.16006 0.16024 0.16125 0.16178 0.16340 0.16506 0.16780 0.17103 0.18479 0.18736 0.19174 0.20447 0.21875 0.24211 0.25065 0.25925 0.26556 0.27683 0.27981 0.28569 0.29061 0.29107 0.29507 0.29923 0.30448 0.31499 0.31797 0.32063 0.32295 0.32380 0.32414 0.32473 0.32515 0.32536 0.32576 0.32655 0.32709 0.32800 0.32849 0.33035 0.33074 0.33157 0.33248 0.33449 0.33539 0.33625 0.33759 0.34052 0.34079 0.34100 0.34171 0.34365 0.35348 0.38521 0.39658 0.41133 0.49903 0.51540 0.95145 1.01908 RFO step: Lambda=-1.59611351D-07. 1 2 3 0.00167258 0.00000151 0.00000000 0.00000065 0.00000003 0.00000003 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.85785 2.64624 2.81035 1.88149 2.35378 2.80355 2.80377 2.78925 2.90800 2.89783 2.08819 2.91282 2.09147 2.08717 2.91464 2.08871 2.09055 2.12084 2.08943 2.08935 2.11848 2.99256 2.93250 2.91678 2.10091 2.94443 2.77405 2.08771 2.11645 2.08779 2.91855 2.09325 2.09389 2.08890 2.08677 2.08508 2.08698 2.09268 2.08900 2.32649 2.77623 2.08906 2.08905 2.08902 2.04838 1.85129 1.94440 1.95708 1.95638 1.90882 1.84803 1.85994 1.94885 1.93406 1.95940 1.95040 1.87566 1.92123 1.90067 1.93373 1.87973 1.95051 1.91936 1.87965 1.92558 1.90124 1.88570 1.93310 1.94327 1.89261 1.91094 1.91040 1.87224 1.93275 1.89245 1.94327 1.91145 1.90867 1.87408 1.95598 1.91446 1.83796 1.96351 1.88664 1.90006 1.90978 1.88828 1.87501 1.89350 1.96439 1.93142 2.16179 1.88860 2.23254 1.91427 1.97767 1.91514 1.88451 1.88534 1.88442 1.97702 1.89845 1.91882 1.91807 1.89505 1.85235 1.93179 1.93374 1.92757 1.89022 1.88688 1.89228 1.95214 1.93871 1.93188 1.88158 1.87731 1.87928 1.93394 1.94591 1.93506 1.88183 1.88098 1.88365 3.14019 3.15470 3.13561 3.16030 -1.41438 2.76653 0.67715 -0.01500 3.10387 1.29518 -0.76470 -2.85042 1.04700 -1.08374 -3.13961 -3.02745 1.12499 -0.93087 -1.04822 3.13741 1.07939 3.02585 0.92829 -1.12972 1.00490 -1.10223 3.07331 -3.07604 1.10001 -1.00763 -1.16930 3.02968 0.98720 0.87023 -1.21398 3.02673 3.06851 0.98431 -1.05817 1.20445 -0.94034 -2.99122 -0.87157 -3.01635 1.21595 -3.05586 1.08254 -0.96834 -0.95243 1.19711 -3.03835 1.11695 -3.01670 -0.96898 -3.10185 -0.95231 1.09541 0.95642 3.04259 -1.19136 3.09766 -1.09935 0.94989 -1.11834 0.96784 3.01708 -3.07756 -1.02094 1.12235 1.01156 3.06819 -1.07171 -1.03049 1.02613 -3.11376 3.01123 -1.13367 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0.00028 0.00029 0.00026 0.00087 0.00079 0.00083 0.00077 0.00069 0.00072 0.00069 0.00061 0.00065 -0.00019 0.00003 -0.00003 -0.00002 0.00020 0.00014 -0.00019 0.00003 -0.00004 -0.00038 -0.00034 -0.00032 -0.00043 -0.00038 -0.00036 -0.00018 -0.00014 -0.00011 0.00196 0.00227 0.00176 0.00207 0.00168 0.00199 -0.00089 -0.00040 -0.00079 -0.00103 -0.00054 -0.00093 -0.00054 -0.00005 -0.00044 0.00085 0.00097 0.00095 0.00066 0.00078 0.00077 0.00070 0.00082 0.00081 0.00000 0.00002 -0.00011 -0.00007 0.00000 0.00007 0.00007 0.00000 0.00010 -0.00003 0.00000 -0.00001 0.00006 -0.00007 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00006 0.00012 0.00004 0.00000 -0.00018 -0.00015 -0.00002 -0.00001 -0.00001 0.00012 -0.00004 0.00003 -0.00008 -0.00007 -0.00004 -0.00007 -0.00005 -0.00005 -0.00006 0.00005 -0.00004 -0.00006 -0.00002 0.00025 0.00003 -0.00003 0.00001 0.00000 0.00008 -0.00007 -0.00008 -0.00015 0.00013 0.00008 0.00004 0.00006 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 0.00005 -0.00012 0.00002 0.00003 0.00000 0.00003 0.00011 -0.00001 -0.00002 -0.00001 -0.00010 0.00000 -0.00002 0.00009 0.00002 -0.00002 -0.00008 -0.00006 0.00008 0.00006 0.00009 -0.00011 -0.00007 0.00007 -0.00010 -0.00008 0.00017 0.00006 -0.00013 -0.00003 0.00002 0.00003 -0.00002 0.00011 0.00002 -0.00007 0.00000 -0.00005 0.00008 0.00012 -0.00009 0.00017 -0.00016 -0.00013 -0.00005 0.00003 0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00017 0.00020 0.00000 -0.00005 -0.00003 0.00000 0.00002 -0.00010 -0.00001 0.00004 0.00005 0.00011 0.00060 -0.00042 -0.00191 -0.00149 -0.00132 -0.00134 -0.00032 0.00034 -0.00174 -0.00193 -0.00168 -0.00013 -0.00019 -0.00013 -0.00015 -0.00021 -0.00014 0.00007 0.00005 0.00011 0.00008 0.00006 0.00012 0.00003 0.00006 0.00004 0.00000 0.00002 0.00000 0.00026 0.00025 0.00026 0.00013 0.00012 0.00013 0.00023 0.00022 0.00023 -0.00022 -0.00029 -0.00024 -0.00019 -0.00027 -0.00022 -0.00032 -0.00039 -0.00034 -0.00003 0.00011 -0.00003 0.00005 0.00018 0.00004 -0.00003 0.00011 -0.00003 0.00017 0.00015 0.00006 0.00026 0.00024 0.00015 0.00028 0.00027 0.00017 0.00089 0.00091 0.00090 0.00074 0.00076 0.00076 0.00076 0.00078 0.00077 -0.00057 -0.00021 -0.00035 -0.00044 -0.00007 -0.00021 -0.00054 -0.00018 -0.00032 -0.00071 -0.00068 -0.00063 -0.00077 -0.00074 -0.00069 -0.00064 -0.00061 -0.00056 0.00215 0.00284 0.00203 0.00272 0.00193 0.00262 -0.00072 0.00010 -0.00048 -0.00119 -0.00037 -0.00095 -0.00055 0.00027 -0.00031 0.00015 0.00024 0.00026 -0.00019 -0.00010 -0.00009 -0.00003 0.00006 0.00007 2.85785 2.64626 2.81024 1.88142 2.35377 2.80361 2.80384 2.78925 2.90809 2.89780 2.08819 2.91281 2.09153 2.08710 2.91464 2.08871 2.09057 2.12083 2.08945 2.08937 2.11848 2.99249 2.93262 2.91682 2.10091 2.94425 2.77391 2.08769 2.11644 2.08778 2.91867 2.09321 2.09392 2.08882 2.08670 2.08504 2.08691 2.09263 2.08896 2.32642 2.77628 2.08902 2.08899 2.08900 2.04863 1.85132 1.94437 1.95709 1.95638 1.90890 1.84795 1.85986 1.94870 1.93419 1.95948 1.95044 1.87572 1.92122 1.90063 1.93371 1.87970 1.95053 1.91940 1.87953 1.92561 1.90127 1.88569 1.93312 1.94337 1.89260 1.91091 1.91040 1.87214 1.93276 1.89242 1.94337 1.91148 1.90866 1.87400 1.95592 1.91454 1.83801 1.96360 1.88653 1.89999 1.90985 1.88819 1.87494 1.89367 1.96444 1.93130 2.16176 1.88862 2.23257 1.91425 1.97778 1.91516 1.88445 1.88534 1.88437 1.97710 1.89858 1.91873 1.91825 1.89489 1.85222 1.93174 1.93378 1.92758 1.89025 1.88684 1.89230 1.95218 1.93854 1.93208 1.88158 1.87726 1.87925 1.93394 1.94593 1.93497 1.88183 1.88103 1.88370 3.14029 3.15530 3.13519 3.15838 -1.41588 2.76520 0.67581 -0.01532 3.10421 1.29344 -0.76663 -2.85210 1.04687 -1.08393 -3.13973 -3.02760 1.12479 -0.93102 -1.04815 3.13746 1.07951 3.02593 0.92835 -1.12960 1.00494 -1.10217 3.07335 -3.07604 1.10004 -1.00763 -1.16905 3.02993 0.98745 0.87036 -1.21385 3.02686 3.06874 0.98453 -1.05794 1.20423 -0.94063 -2.99147 -0.87176 -3.01662 1.21573 -3.05618 1.08214 -0.96869 -0.95245 1.19722 -3.03838 1.11699 -3.01652 -0.96893 -3.10188 -0.95221 1.09538 0.95658 3.04274 -1.19130 3.09791 -1.09911 0.95004 -1.11806 0.96811 3.01725 -3.07668 -1.02003 1.12325 1.01231 3.06895 -1.07095 -1.02973 1.02691 -3.11299 3.01065 -1.13388 0.88736 -1.10543 1.03322 3.05447 0.99298 3.13163 -1.13031 1.25859 -2.92737 -0.83031 -0.93121 1.16602 -3.02012 -3.02183 -0.92461 1.17245 0.77500 -2.38982 -1.29538 1.82299 2.82459 -0.34023 0.15610 -1.94357 2.23693 2.25989 0.16022 -1.94247 -1.89925 2.28426 0.18157 1.10983 -0.99335 -3.08010 -1.01787 -3.12104 1.07538 -3.03676 1.14325 -0.94351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.008991 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.481896e-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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 19 5 12 11 41 12 8 9 13 6 7 20 8 21 22 9 23 24 25 26 27 28 11 14 15 29 12 17 32 33 34 16 30 31 35 36 37 38 39 40 18 19 42 43 44 1.5123 1.4003 1.4872 0.9956 1.2456 1.4836 1.4837 1.476 1.5388 1.5335 1.105 1.5414 1.1068 1.1045 1.5424 1.1053 1.1063 1.1223 1.1057 1.1056 1.1211 1.5836 1.5518 1.5435 1.1118 1.5581 1.468 1.1048 1.12 1.1048 1.5444 1.1077 1.108 1.1054 1.1043 1.1034 1.1044 1.1074 1.1055 1.2311 1.4691 1.1055 1.1055 1.1055 -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 = -0.0001|-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 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 A78 A79 A80 5 11 8 8 9 1 1 1 6 6 7 5 5 5 8 8 21 5 5 5 9 9 23 4 4 4 6 6 25 4 4 4 7 7 27 11 11 11 14 14 15 2 2 2 10 10 12 1 1 3 4 4 4 32 32 33 10 10 10 16 16 30 10 10 10 35 35 36 14 14 14 38 38 39 18 18 18 42 42 43 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 12 41 9 13 13 6 7 20 7 20 20 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 14 15 29 15 29 29 10 12 17 12 17 17 3 11 11 32 33 34 33 34 34 16 30 31 30 31 31 35 36 37 36 37 37 38 39 40 39 40 40 42 43 44 43 44 44 117.3637 106.0712 111.4061 112.1322 112.0924 109.3672 105.8842 106.5667 111.6608 110.8134 112.2652 111.7496 107.4671 110.0785 108.9004 110.7945 107.7009 111.7559 109.9711 107.6962 110.3277 108.933 108.0424 110.7584 111.3409 108.4386 109.4886 109.4581 107.2716 110.7385 108.4292 111.3413 109.5183 109.3589 107.3769 112.0694 109.6903 105.3071 112.5007 108.0964 108.8656 109.4223 108.1907 107.4304 108.4898 112.5511 110.6623 123.8612 108.2089 127.9151 109.6795 113.3123 109.7296 107.9746 108.0218 107.9694 113.275 108.7732 109.9405 109.8975 108.5784 106.132 110.6837 110.7953 110.4416 108.3014 108.1102 108.4197 111.8492 111.0798 110.6888 107.8065 107.5619 107.6747 110.8064 111.4926 110.871 107.8212 107.7725 107.9255 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 A82 A83 11 17 11 17 18 17 18 19 18 30 30 30 -1 -1 -2 179.9195 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 180.7509 179.6571 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 12 12 12 5 5 41 41 41 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 1 1 1 7 7 7 20 20 20 1 1 1 6 6 6 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 14 14 14 15 15 15 29 29 29 11 11 11 15 15 15 29 29 29 11 11 11 14 14 14 29 29 29 2 2 10 10 17 17 2 2 2 10 10 10 12 12 12 10 10 10 30 30 30 31 31 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 5 5 5 12 12 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 6 7 20 3 11 10 12 17 6 25 26 6 25 26 7 27 28 7 27 28 32 33 34 32 33 34 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 2 12 17 2 12 17 2 12 17 16 30 31 16 30 31 16 30 31 35 36 37 35 36 37 35 36 37 1 3 1 3 1 3 42 43 44 42 43 44 42 43 44 38 39 40 38 39 40 38 39 -81.0382 158.5103 38.7978 -0.8592 177.8388 74.2086 -43.8143 -163.3171 59.9885 -62.0938 -179.8863 -173.4604 64.4574 -53.3351 -60.0584 179.7603 61.8446 173.3686 53.1873 -64.7283 57.5767 -63.1532 176.0877 -176.2439 63.0261 -57.733 -66.9962 173.5878 56.5622 49.8603 -69.5557 173.4187 175.8129 56.3969 -60.6287 69.0097 -53.8776 -171.3844 -49.9371 -172.8244 69.6687 -175.0879 62.0248 -55.482 -54.57 68.5894 -174.0846 63.9963 -172.8442 -55.5183 -177.7231 -54.5636 62.7623 54.7985 174.3275 -68.2596 177.4827 -62.9884 54.4246 -64.076 55.4529 172.8658 -176.3313 -58.4954 64.3061 57.9584 175.7942 -61.4043 -59.0428 58.7931 -178.4054 172.5306 -64.9546 50.8622 -63.3115 59.2034 175.0201 56.9248 179.4396 -64.7436 72.1531 -167.6866 -47.5371 -53.3102 66.85 -173.0004 -173.1014 -52.9412 67.2084 44.2814 -137.0891 -74.3358 104.2937 161.7267 -19.6438 8.9855 -111.3638 128.194 129.5505 9.2012 -111.241 -108.7875 130.8632 10.421 63.5797 -56.9283 -176.4917 -58.3087 -178.8168 61.6199 -173.9917 65.5003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,16,15,13,18,14,6,7,17,8,9,10,5,12,11,4,3,2,1/E:(7,8)(10,11)/CRV:5.2,9.2,14.3,17.1/rA:44OOO1NCCCCCCCC3CCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;;s2s10;s1s3s11;s4;s10;s10;s14;s11;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s13;s13;s13;s15;s15;s15;s16;s16;s16;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.516636 0.000000 2.261935 3.548383 0.000000 3.580896 5.569987 5.259359 0.000000 1.480101 3.944944 2.754774 2.920083 0.000000 2.454963 4.913645 3.153343 2.477605 1.527221 0.000000 2.361638 4.358388 4.180254 2.483302 1.528064 2.549285 0.000000 3.029360 5.145877 4.237731 1.501135 2.542705 1.535232 2.940655 0.000000 2.965443 4.649219 5.030779 1.500767 2.546013 2.938772 1.536981 2.464371 0.000000 3.118697 2.456942 3.338974 5.611642 4.451348 4.669894 5.324428 4.661992 5.307894 0.000000 2.356694 1.436436 2.509128 5.627567 3.771078 4.442917 4.651080 4.837243 5.034036 1.563959 0.000000 1.369683 2.422670 1.204087 4.756400 2.455449 3.124637 3.643964 3.889910 4.313497 2.537537 1.558594 0.000000 4.747595 6.370213 6.488273 1.493666 4.341346 3.807327 3.811527 2.457757 2.456659 6.211449 6.510850 5.885471 0.000000 3.945073 3.812374 3.317437 6.266630 5.029282 4.907596 6.179290 5.040155 6.257095 1.540155 2.554490 3.047468 6.899799 0.000000 4.354711 2.844885 4.746321 6.692391 5.769840 6.091003 6.428631 5.907801 6.255879 1.528474 2.520440 3.880438 7.082511 2.543056 0.000000 4.910906 4.987651 4.524357 6.434343 5.834844 5.369004 6.906309 5.152434 6.700819 2.542943 3.901342 4.278740 6.792577 1.525579 3.184070 0.000000 3.545127 2.296301 2.936341 6.990955 4.832227 5.566306 5.787338 6.156659 6.361765 2.530346 1.443997 2.459535 7.936040 3.022052 3.056900 4.517180 0.000000 4.650221 3.331429 3.717926 8.152625 5.847006 6.606332 6.823774 7.299818 7.501759 3.597828 2.650980 3.506647 9.132468 3.821974 3.879877 5.298289 1.207080 0.000000 6.009863 4.671232 4.868021 9.542663 7.124991 7.896224 8.112927 8.674156 8.876340 4.947035 4.082226 4.842067 10.553144 4.983100 5.062833 6.394035 2.638302 1.431259 0.000000 2.088013 4.317884 2.527404 3.919270 1.112596 2.194924 2.205727 3.515379 3.524159 4.977254 4.049605 2.600730 5.382154 5.414407 6.322010 6.378593 4.829759 5.685479 6.834358 0.000000 3.405973 5.914315 3.884733 2.766627 2.156011 1.110525 2.896914 2.173937 3.408401 5.761483 5.466268 4.056749 4.105582 5.908042 7.196523 6.324244 6.507109 7.485459 8.714200 2.481132 0.000000 2.677261 4.944573 2.571377 3.443979 2.173298 1.108647 3.497880 2.180149 3.924993 4.286860 4.165029 2.833677 4.627472 4.203772 5.787521 4.665625 5.149739 6.122184 7.359128 2.547385 1.774721 0.000000 2.520658 3.951487 4.397788 3.442521 2.173121 3.495228 1.107623 3.916253 2.174157 5.412093 4.521358 3.731662 4.622059 6.433272 6.358906 7.315900 5.537876 6.506350 7.742557 2.569703 3.910672 4.314174 0.000000 3.330017 5.410265 4.831607 2.781844 2.154332 2.899457 1.110266 3.420608 2.176352 6.355492 5.650577 4.505106 4.120093 7.101245 7.512507 7.797813 6.711316 7.691534 8.924179 2.485319 2.811203 3.909160 1.780424 0.000000 2.774445 4.477254 4.044197 2.188516 2.869111 2.176931 3.360999 1.111859 2.755648 3.728063 4.142933 3.500186 2.776545 4.195354 4.889167 4.247092 5.514916 6.689090 8.091167 3.888138 3.089410 2.475143 4.137882 4.100222 0.000000 4.046520 6.134045 4.915315 2.127603 3.493926 2.174670 3.944055 1.111166 3.417180 5.329579 5.689846 4.737661 2.647817 5.461236 6.574898 5.311590 6.967420 8.084482 9.433140 4.344680 2.457840 2.537906 4.970093 4.246153 1.789978 0.000000 3.963906 5.411247 6.064911 2.126927 3.495368 3.938168 2.175267 3.417163 1.111251 6.285541 5.977428 5.330757 2.648818 7.313754 7.110494 7.733659 7.278148 8.396852 9.751448 4.353233 4.226087 4.974031 2.538281 2.454716 3.761410 4.237306 0.000000 2.708630 3.872576 4.911371 2.187676 2.878729 3.368446 2.176397 2.758192 1.111881 4.548208 4.387905 3.993353 2.771503 5.661565 5.327092 6.107381 5.759997 6.925626 8.324178 3.903072 4.097869 4.162198 2.457114 3.088769 2.582556 3.761179 1.790156 0.000000 2.780168 2.717900 3.566445 4.645483 3.980200 4.044376 4.705886 3.753128 4.446649 1.118943 2.174103 2.678129 5.133246 2.179640 2.163897 2.680274 3.447314 4.593383 5.983056 4.717127 5.151167 3.828594 4.929053 5.737852 2.740543 4.420989 5.418020 3.673689 0.000000 4.717458 4.173823 3.795527 7.320720 5.861422 5.863697 7.036532 6.111518 7.219550 2.179872 2.911706 3.638342 7.983679 1.108647 2.701186 2.170895 2.838391 3.317020 4.269832 6.110816 6.836715 5.114307 7.183909 7.961236 5.285486 6.546234 8.263205 6.593366 3.092919 0.000000 3.589933 4.042956 2.487826 5.963565 4.450553 4.243233 5.767153 4.648758 6.038028 2.190155 2.662855 2.574446 6.775847 1.110464 3.487372 2.164835 3.103213 3.880985 5.020942 4.696914 5.154267 3.400959 6.106002 6.584512 4.000722 5.035594 7.134230 5.622732 2.634214 1.761016 0.000000 5.438530 7.195670 6.923510 2.124576 4.926420 4.075616 4.600754 2.696109 3.408959 6.743287 7.166461 6.461318 1.102131 7.224407 7.675639 6.939543 8.573994 9.761286 11.172355 5.914268 4.216103 4.778324 5.517547 4.784882 3.132284 2.407928 3.646114 3.787172 5.663983 8.330075 7.045646 0.000000 4.732026 5.975890 6.528751 2.198815 4.669404 4.230792 4.231949 2.787958 2.787343 5.685972 6.165092 5.794504 1.099613 6.458186 6.379517 6.261565 7.608677 8.815725 10.246815 5.768955 4.758945 4.912434 4.899120 4.769196 2.652574 3.057176 3.060927 2.647251 4.576762 7.523505 6.507148 1.785582 0.000000 5.412805 6.948171 7.294170 2.125034 4.927509 4.595441 4.081143 3.410160 2.694967 7.077101 7.262482 6.651054 1.102097 7.877252 7.870416 7.830889 8.680144 9.869883 11.285051 5.917865 4.766967 5.520633 4.777697 4.230659 3.791239 3.646345 2.408595 3.125469 6.012978 8.943230 7.764665 1.768878 1.785497 0.000000 5.016926 3.299265 5.022245 7.657671 6.450101 6.830666 7.207674 6.810549 7.188376 2.185675 2.849167 4.302805 8.128488 2.769747 1.097038 3.560935 2.833673 3.341859 4.324341 6.858185 7.916333 6.422189 7.070062 8.274740 5.830057 7.468106 8.057140 6.291403 3.092907 2.466041 3.708844 8.709377 7.456951 8.923933 0.000000 5.058187 3.809913 5.512588 6.905660 6.391095 6.508490 7.010902 6.103532 6.630801 2.180013 3.485628 4.689843 7.087513 2.858558 1.094249 2.939219 4.096164 4.886169 6.008247 7.047672 7.610601 6.195980 7.045287 8.088013 5.018341 6.639280 7.462361 5.678507 2.474128 3.090029 3.909749 7.593188 6.281260 7.903495 1.770261 0.000000 4.328463 2.413297 5.123855 6.625544 5.774173 6.299782 6.195311 6.070917 5.978388 2.178815 2.686968 4.096704 6.981614 3.498989 1.099519 4.185455 3.296712 4.132949 5.318467 6.358392 7.400555 6.175596 5.975808 7.301982 5.085100 6.853020 6.715560 4.972382 2.550348 3.703716 4.321653 7.700681 6.252571 7.647831 1.761512 1.777637 0.000000 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4.603261 2.689098 3.408112 6.651874 7.244870 6.546628 1.104770 6.768265 7.685796 6.497404 8.636183 9.821104 11.247884 5.918902 4.208743 4.778456 5.525653 4.745169 3.126194 2.394110 3.640995 3.792705 5.640716 7.856183 6.333150 0.000000 4.741025 6.245778 6.700788 2.177464 4.678556 4.245215 4.245202 2.794832 2.793186 5.609621 6.261907 5.882544 1.119979 6.064512 6.426177 5.851139 7.708647 8.927185 10.386893 5.770829 4.755198 4.931450 4.924532 4.755260 2.651446 3.061703 3.057367 2.651895 4.514390 7.167494 5.874033 1.799592 0.000000 5.440095 7.242841 7.437564 2.121369 4.938779 4.603285 4.080499 3.408777 2.690454 7.012822 7.376803 6.736615 1.104813 7.491270 7.948844 7.445231 8.827798 10.049287 11.507506 5.923146 4.743996 5.529351 4.775524 4.209238 3.793081 3.641990 2.394090 3.130601 5.938836 8.576397 7.128648 1.787837 1.799568 0.000000 5.047575 3.469177 5.042739 7.646480 6.475557 6.764084 7.358910 6.745329 7.319473 2.193069 2.904474 4.321199 8.145934 2.782621 1.105398 3.428244 2.815401 3.283910 4.280576 6.875094 7.845187 6.301438 7.341594 8.391182 5.751227 7.332261 8.223139 6.444649 3.097764 2.555419 3.784219 8.649843 7.470000 8.986005 0.000000 5.003523 3.876246 5.635836 6.810795 6.351945 6.446951 7.027605 6.025516 6.620092 2.193637 3.520354 4.721296 7.020269 2.890566 1.104271 2.863188 4.090783 4.863306 6.006328 7.010204 7.546540 6.141819 7.135443 8.074929 4.926655 6.532595 7.454684 5.670847 2.476017 3.251555 3.903528 7.488361 6.198792 7.848214 1.791070 0.000000 4.427117 2.485681 5.185091 6.846195 5.917102 6.437623 6.464374 6.256082 6.280619 2.188472 2.697055 4.140084 7.264135 3.525758 1.103378 4.161404 3.218328 4.028298 5.227788 6.455763 7.532954 6.266700 6.304857 7.557085 5.254416 7.007474 7.043988 5.283906 2.563102 3.774597 4.355051 7.940509 6.527254 7.956903 1.788185 1.790767 0.000000 5.538614 5.340755 5.632669 6.889098 6.579215 6.167098 7.541356 5.756037 7.160718 2.894887 4.388406 5.097831 7.089196 2.207824 2.853574 1.104380 4.839206 5.494821 6.516935 7.195602 7.166674 5.583754 7.945277 8.440329 4.754703 5.902149 8.123288 6.453215 3.205997 2.540491 3.102298 7.229767 6.408498 8.095284 3.028067 2.319010 3.897632 0.000000 4.586274 5.182112 5.063232 5.250245 5.358303 4.717241 6.235138 4.098996 5.728521 2.832836 4.264762 4.501129 5.416778 2.200428 3.488636 1.107398 5.142942 6.056516 7.281584 6.109016 5.670152 4.260891 6.808606 7.049341 3.138278 4.155924 6.690970 5.162638 2.579965 3.112190 2.557576 5.483786 4.831214 6.463296 4.067699 3.084505 4.368550 1.787170 0.000000 5.485534 6.010559 5.175958 6.572770 6.197475 5.465169 7.346581 5.226125 7.109115 3.540865 4.784579 4.983721 6.910666 2.194003 4.145322 1.105453 5.219925 5.848771 6.830709 6.713216 6.317603 4.688384 7.932192 8.083833 4.455818 5.139221 8.142622 6.649824 3.786372 2.544723 2.476416 6.852395 6.466884 7.995033 4.274197 3.897377 5.205801 1.782814 1.786536 0.000000 2.126800 0.995642 3.674746 4.965865 3.507540 4.543082 3.799329 4.696109 4.006893 2.758516 2.005691 2.474192 5.786122 4.136709 3.400636 5.199597 3.208601 4.344662 5.748951 3.988505 5.504907 4.732152 3.432287 4.874543 4.073709 5.719568 4.733339 3.206159 2.520359 4.691845 4.250148 6.646564 5.411224 6.310844 4.133990 4.156968 2.959514 5.552325 5.087283 6.138390 0.000000 6.697230 5.016458 5.483143 10.252987 7.836850 8.627491 8.847291 9.401654 9.595521 5.643502 4.672113 5.496814 11.267158 6.001968 5.551293 7.334598 3.258275 2.129362 1.105481 7.530607 9.445859 8.091001 8.482907 9.658430 8.795937 10.149670 10.456766 9.009859 6.619394 5.269077 6.312647 11.879249 10.928999 11.993614 4.837426 6.558121 5.536560 7.354609 8.113226 7.802674 5.967916 0.000000 6.902113 5.421389 5.550800 10.262507 8.076375 8.574511 9.242151 9.228958 9.829616 5.219766 4.697540 5.609504 11.175132 5.211008 5.030453 6.348169 3.278730 2.137860 1.105475 7.890476 9.441326 7.878096 9.069130 10.084478 8.536667 9.830151 10.784027 9.210786 6.308507 4.272415 5.649244 11.660886 10.773287 12.015435 4.106147 5.882026 5.329133 6.266884 7.273922 6.671997 6.363328 1.786671 0.000000 6.478507 5.466011 4.745213 9.928251 7.419833 7.990509 8.645124 8.908791 9.479005 5.568645 4.671174 5.124514 11.020337 5.492849 5.835415 6.839111 3.256576 2.130149 1.105460 7.008813 8.716302 7.291672 8.466480 9.352794 8.407418 9.529371 10.431996 9.034858 6.569904 4.657688 5.586774 11.500700 10.791497 11.830140 5.127498 6.795479 6.114623 7.036439 7.685828 7.083772 6.319352 1.786105 1.787838 0.000000 0.5997334 0.2087894 0.1867323 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= 232 232 233 233 233 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 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= 13530 NPrTT= 67635 LenC2= 12131 LenP2D= 38182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.34D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 234 234 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -865.327563631922 -865.491800792297 -0.164237160374 -865.655878754290 -0.164077961994 -864.352574769582 1.303303984708 -865.641243212221 -1.288668442639 -865.794862760229 -0.153619548008 -865.795672613290 -0.000809853062 -865.796138075543 -0.000465462253 -865.796198351700 -0.000060276157 -865.796331624129 -0.000133272429 -865.796330470650 0.000001153478 -865.796332270840 -0.000001800190 -865.796332316023 -0.000000045183 -865.796332366606 -0.000000050583 -865.796332368743 -0.000000002137 -865.796332368992 -0.000000000249 -865.796332368970 0.000000000022 -865.796332369 17 8.621473712935e+02 -5.129741056018e+03 1.846361883544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.52616974e-01 -4.59778961e-01 7.87984496e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 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 1 1 0.008604402 -0.007714529 0.015319149 -0.001885196 0.002905544 0.031113943 -0.015083683 0.028606247 -0.061172384 -0.008261618 -0.014607844 0.007463401 -0.000143914 0.008150527 0.000972092 0.001962799 0.000107656 -0.012935428 0.006555150 0.010378691 0.003061957 0.010469122 0.006794877 -0.001288719 0.009743815 0.004351168 -0.005397632 -0.000889184 0.001019504 -0.004313484 0.012242454 0.002603828 -0.006775562 0.000765237 -0.026935812 0.045136738 0.009044235 0.013234274 -0.006898794 0.000099704 0.004980061 -0.005826010 -0.001185915 -0.002479092 0.007169894 -0.002109135 -0.004161891 -0.003926471 0.024635892 -0.013357673 -0.000255501 -0.019485360 0.006519860 -0.003619398 -0.023048899 0.009766547 -0.003302548 0.003609616 -0.003065893 0.000268499 -0.000554850 -0.001181331 0.003190970 0.000652194 0.001280725 0.002168275 -0.000993055 -0.000137984 -0.002009465 -0.000424725 -0.003018616 -0.000320988 -0.002028977 -0.003147707 0.004248639 -0.001413260 0.001547742 0.002734494 -0.002000851 -0.001002438 -0.002592546 -0.002237355 -0.004816850 -0.000358057 -0.003421523 0.002429917 -0.001170626 0.000664374 -0.000259303 0.002130497 0.000459197 -0.002333146 0.000995396 0.000009599 -0.001474102 -0.002009543 -0.008198564 -0.006000342 0.003553454 0.000473964 0.000534931 0.002412540 -0.005004515 0.001617217 -0.002854548 0.001971968 -0.006410221 -0.001131990 0.001453962 0.000123670 0.002395651 -0.002030266 -0.004700499 0.002996050 0.007373970 0.000686526 0.000796154 -0.001280001 -0.001486102 -0.005647267 0.002710487 0.000873006 -0.004088334 -0.000470396 0.000202771 0.000336207 -0.001078097 -0.000725908 -0.000210152 -0.000272803 0.000301991 -0.000358553 0.061172384 0.009931210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.809907420312 -865.809934861419 -0.000027441106 -865.809933984260 0.000000877158 -865.809935026524 -0.000001042264 -865.809935089446 -0.000000062922 -865.809935096316 -0.000000006870 -865.809935097010 -0.000000000694 -865.809935097055 -0.000000000045 -865.809935097056 -0.000000000001 -865.809935097 9 8.613962040432e+02 -5.103290231372e+03 1.833571535723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390618. IVT= 194318 IEndB= 194318 NGot= 939524096 MDV= 521132119 LenX= 521132119 LenY= 521074078 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812377 -18.768487 -18.758159 -13.992928 -10.033115 -9.989377 -9.968300 -9.923561 -9.923212 -9.913711 -9.913034 -9.909895 -9.906644 -9.906158 -9.903479 -9.893598 -9.889870 -9.881987 -9.872628 -1.014220 -0.939977 -0.926556 -0.845545 -0.746338 -0.734540 -0.703377 -0.691103 -0.675834 -0.643017 -0.637778 -0.614601 -0.578274 -0.573745 -0.566204 -0.538157 -0.512099 -0.483032 -0.471099 -0.449661 -0.437713 -0.428749 -0.420946 -0.415443 -0.412595 -0.407238 -0.397801 -0.392311 -0.379702 -0.378429 -0.377433 -0.371241 -0.369880 -0.360272 -0.354076 -0.337808 -0.333562 -0.329893 -0.326459 -0.319239 -0.315041 -0.312813 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13238 0.85930 0.94235 0.91989 0.99508 1.21783 1.20618 0.19579 0.43602 0.42127 1.13240 0.85933 0.94770 0.93914 1.07954 1.34864 0.99378 0.29487 0.53267 0.31347 1.13254 0.85911 0.97773 0.85506 1.29036 1.04350 1.04149 0.42439 0.31799 0.25927 1.15941 0.83089 0.83332 0.74183 1.03135 1.02955 0.94652 0.18362 0.20564 0.09620 1.17452 0.81399 0.74917 0.56983 0.75547 0.88393 0.88228 0.02264 0.12787 0.02766 1.17426 0.81416 0.72461 0.63673 0.92063 0.87315 0.88281 0.16543 0.09155 0.15302 1.17426 0.81416 0.72418 0.64259 0.89766 0.88728 0.89175 0.11979 0.12771 0.15392 1.17434 0.81420 0.73079 0.63473 0.86286 0.89553 0.86849 0.13548 0.12811 0.13064 1.17434 0.81422 0.73140 0.62801 0.91336 0.87484 0.83959 0.19514 0.09981 0.10782 1.17439 0.81402 0.72501 0.59010 0.90505 0.81538 0.87378 0.12453 -0.00390 0.03405 1.17446 0.81370 0.73600 0.62769 0.87904 0.91000 0.73500 0.11909 0.00888 -0.02699 1.17466 0.81376 0.80322 0.28750 0.81780 0.79092 0.81618 0.07503 0.11769 0.11304 1.17430 0.81431 0.73512 0.68340 0.89804 0.83914 0.93821 0.17603 0.13475 0.22317 1.17429 0.81422 0.72193 0.63710 0.92395 0.87662 0.85851 0.19583 0.08940 0.10047 1.17422 0.81429 0.72224 0.71304 0.89720 0.89627 0.92043 0.18800 0.19666 0.22762 1.17425 0.81436 0.72375 0.69295 0.91016 0.87557 0.91619 0.22301 0.15179 0.22846 1.17438 0.81382 0.74014 0.26909 0.92375 0.82714 0.83387 -0.01622 0.13885 0.16894 1.17453 0.81379 0.74865 0.37696 0.92952 0.81051 0.78827 0.03659 0.20674 0.19443 1.17417 0.81439 0.72813 0.70209 0.86725 0.93706 0.94148 0.15973 0.20953 0.21872 0.51460 0.22306 0.50938 0.26981 0.51113 0.25212 0.51099 0.27470 0.50946 0.27565 0.50951 0.30562 0.51627 0.26531 0.51654 0.26612 0.50966 0.30364 0.51392 0.28900 0.51174 0.26489 0.51610 0.27134 0.51312 0.26183 0.50858 0.30266 0.51313 0.26221 0.50932 0.26787 0.51183 0.27535 0.50709 0.24055 0.51232 0.26266 0.51055 0.28525 0.51084 0.27010 0.47986 0.16956 0.50372 0.24268 0.50513 0.24683 0.50391 0.23980 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 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 H H -0.326084 -0.441541 -0.201427 -0.058326 -0.007357 -0.436348 -0.433287 -0.375176 -0.378519 -0.052398 0.023120 0.190213 -0.616472 -0.392317 -0.749974 -0.710487 0.126246 -0.079980 -0.752555 0.262337 0.220806 0.236747 0.214318 0.214884 0.184869 0.218419 0.217334 0.186696 0.197079 0.223364 0.212559 0.225051 0.188757 0.224664 0.222806 0.212821 0.252362 0.225019 0.204197 0.219059 0.350585 0.253605 0.248041 0.256292 0.00000 7.28240526e-01 -5.03454686e-01 -1.08697529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8510 -1.2797 -0.2763 2.2672 -102.5986 -114.1586 -119.2009 -0.2520 6.9072 2.5520 9.3874 -2.1726 -7.2149 -0.2520 6.9072 2.5520 -113.8723 55.6619 1.3368 4.6211 25.6829 -7.2108 20.1055 12.2904 5.7897 1.5241 -5339.3296 -1697.0852 -910.6006 -244.2856 33.7933 -6.8614 -86.7127 -80.6560 -75.0818 -1203.9159 -1126.5527 -442.0905 -24.2576 -38.1763 -1.7371 0 -865.8099351 5.935E-9 2.534E-5 6.9793127,-1.6152465,-5.3640663,-0.1873465,5.135334,1.8973219 C01 [X(C15H25N1O3)] 0.7282405 -0.5034547 -0.1086975 @ -0.000000444 0.000025396 -0.000022490 0.000038241 0.000029451 -0.000023645 -0.000024227 0.000034823 -0.000010413 0.000032059 -0.000022899 -0.000001913 0.000030660 0.000054231 0.000011644 -0.000003575 -0.000035074 -0.000016667 -0.000046496 -0.000028742 0.000001098 -0.000001008 0.000016416 0.000022513 -0.000013561 -0.000000346 -0.000022550 -0.000005650 0.000006385 0.000031185 0.000012718 0.000044718 0.000004203 -0.000063055 -0.000103052 0.000042363 -0.000024578 0.000039321 0.000002879 -0.000039081 -0.000023646 0.000037845 -0.000005842 -0.000027636 0.000031346 0.000013202 -0.000044485 -0.000034633 0.000018993 0.000007794 0.000007481 0.000090361 -0.000012498 -0.000060577 -0.000076907 0.000003435 0.000016626 -0.000029917 -0.000011562 0.000000574 0.000018181 -0.000002277 -0.000024156 0.000019731 0.000002825 0.000013464 0.000009631 0.000015526 -0.000005988 -0.000003012 0.000011713 -0.000026168 -0.000000595 -0.000003155 -0.000019306 -0.000002245 -0.000015430 -0.000009546 0.000002629 0.000005852 0.000011622 0.000005494 0.000019998 0.000012748 0.000006358 -0.000002424 0.000014970 0.000028995 0.000016786 -0.000014199 0.000009200 0.000004060 -0.000009366 -0.000000975 -0.000001663 0.000005585 0.000016778 -0.000001216 0.000003816 0.000002277 0.000002838 0.000007849 0.000026384 0.000011012 0.000023061 -0.000005939 0.000032866 0.000000930 -0.000003102 0.000000509 -0.000012539 0.000020239 -0.000003542 -0.000005571 -0.000008853 0.000018083 0.000005388 0.000001424 -0.000028700 0.000030508 -0.000059937 -0.000012806 -0.000019192 -0.000007843 -0.000017397 -0.000015966 0.000008334 0.000008492 0.000012739 0.000014953 -0.000013977 0.000002446 242.16539999999986 AuxInfo=1/0/N:19,16,15,13,18,14,6,7,17,8,9,10,5,12,11,4,3,2,1/E:(7,8)(10,11)/CRV:5.2,9.2,14.3,17.1/rA:44OOO1NCCCCCCCC3CCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;;s2s10;s1s3s11;s4;s10;s10;s14;s11;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s13;s13;s13;s15;s15;s15;s16;s16;s16;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000297028 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,16,15,13,18,14,6,7,17,8,9,10,5,12,11,4,3,2,1/E:(7,8)(10,11)/CRV:5.2,9.2,14.3,17.1/rA:44OOO1NCCCCCCCC3CCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;;s2s10;s1s3s11;s4;s10;s10;s14;s11;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s13;s13;s13;s15;s15;s15;s16;s16;s16;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-767.inp" -scrdir="/scratch/" chk=000297028-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297028 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 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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| 0.000419 0.000097 0.076607 0.026106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.959337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.5125073050 240 556 240 73 73 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 0 242.16539999999986 AuxInfo=1/0/N:19,16,15,13,18,14,6,7,17,8,9,10,5,12,11,4,3,2,1/E:(7,8)(10,11)/CRV:5.2,9.2,14.3,17.1/rA:44OOO1NCCCCCCCC3CCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;;s2s10;s1s3s11;s4;s10;s10;s14;s11;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s13;s13;s13;s15;s15;s15;s16;s16;s16;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.669472 0.000000 2.335816 3.573119 0.000000 3.601371 5.822739 5.394915 0.000000 1.512311 4.124064 2.806548 2.936759 0.000000 2.489706 5.109746 3.289612 2.489555 1.538845 0.000000 2.430646 4.637565 4.234143 2.490156 1.533467 2.541967 0.000000 3.051038 5.381340 4.413996 1.483573 2.549866 1.541396 2.934495 0.000000 3.003448 4.950114 5.131281 1.483692 2.546313 2.933594 1.542362 2.451342 0.000000 3.030809 2.507131 3.454654 5.512348 4.384796 4.597786 5.303890 4.582118 5.264958 0.000000 2.398393 1.487175 2.522765 5.704174 3.825708 4.490311 4.783559 4.905399 5.164306 1.583592 0.000000 1.400331 2.467027 1.245564 4.827834 2.488934 3.193864 3.710732 3.979000 4.389138 2.549617 1.558127 0.000000 4.772807 6.657361 6.650823 1.476007 4.352993 3.814408 3.814729 2.455514 2.455039 6.142328 6.615537 5.976949 0.000000 3.729125 3.891392 3.433004 5.854550 4.767292 4.550258 5.944982 4.625190 5.957483 1.551812 2.600490 3.018370 6.495193 0.000000 4.366087 2.943953 4.830865 6.711773 5.800286 6.089068 6.549772 5.912968 6.368204 1.543494 2.556807 3.915016 7.138831 2.573667 0.000000 4.802312 5.085669 4.822534 6.075286 5.697537 5.166396 6.742657 4.838468 6.441603 2.586012 3.987100 4.386119 6.399248 1.544433 3.131570 0.000000 3.666690 2.382123 2.895520 7.093500 4.954416 5.612923 6.019488 6.208342 6.564081 2.538846 1.467966 2.489348 8.050417 3.109084 3.028997 4.575363 0.000000 4.820832 3.448965 3.665522 8.281263 6.018398 6.661942 7.127064 7.350943 7.759049 3.613386 2.699077 3.563960 9.262530 3.926359 3.830628 5.334832 1.231123 0.000000 6.230034 4.823856 4.829659 9.708788 7.346688 7.975231 8.483262 8.743316 9.191785 4.999255 4.168052 4.935756 10.713682 5.132406 5.034975 6.448174 2.700105 1.469118 0.000000 2.112145 4.440902 2.490490 3.932991 1.105024 2.190333 2.203789 3.511345 3.519471 4.913715 4.076010 2.592545 5.385655 5.201439 6.338177 6.296538 4.943849 5.863638 7.072231 0.000000 3.431154 6.093730 3.996548 2.762482 2.148344 1.106760 2.834412 2.169336 3.357882 5.691454 5.506307 4.112731 4.087384 5.563009 7.191440 6.133200 6.554661 7.546321 8.800103 2.469567 0.000000 2.708274 5.106412 2.746209 3.449847 2.180576 1.104481 3.495005 2.191933 3.924971 4.230989 4.192414 2.909579 4.636403 3.866513 5.763266 4.530008 5.138662 6.097032 7.341988 2.535965 1.785534 0.000000 2.611220 4.264454 4.431244 3.447314 2.175087 3.495439 1.105297 3.923233 2.187464 5.452066 4.706862 3.810301 4.631972 6.308224 6.558968 7.237270 5.865786 6.931387 8.251879 2.560395 3.846812 4.325716 0.000000 3.387181 5.681676 4.845681 2.763978 2.146320 2.837491 1.106272 3.360199 2.170244 6.306566 5.761443 4.548382 4.088016 6.811482 7.606653 7.577929 6.925318 7.982569 9.288303 2.484344 2.682272 3.846890 1.789679 0.000000 2.773166 4.696791 4.238728 2.161572 2.870294 2.188542 3.367985 1.122298 2.751577 3.637544 4.203630 3.590234 2.778965 3.776284 4.880538 3.915762 5.546650 6.714238 8.132564 3.879884 3.096236 2.499049 4.165699 4.062729 0.000000 4.059971 6.349786 5.100792 2.112148 3.499166 2.175751 3.929602 1.105682 3.397916 5.236782 5.734879 4.820499 2.639303 5.001892 6.542353 4.949754 6.967219 8.063539 9.414134 4.339628 2.468212 2.542845 4.966390 4.170869 1.794140 0.000000 3.998734 5.715013 6.147115 2.112098 3.495633 3.929617 2.177342 3.397769 1.105638 6.242280 6.112633 5.397741 2.637369 7.016587 7.238236 7.453396 7.506387 8.695598 10.121489 4.352175 4.169755 4.968157 2.539591 2.469879 3.749255 4.211102 0.000000 2.713621 4.166455 5.011273 2.160721 2.862394 3.362536 2.186768 2.749031 1.121051 4.502374 4.514307 4.057114 2.779971 5.388689 5.447440 5.856854 5.957958 7.176954 8.632903 3.883065 4.056756 4.164811 2.489564 3.094544 2.572480 3.747996 1.794309 0.000000 2.635114 2.682212 3.748512 4.556360 3.896906 4.046547 4.611466 3.755128 4.335986 1.111753 2.161784 2.704466 5.086066 2.171609 2.174418 2.789316 3.442112 4.601587 6.028574 4.636432 5.152040 3.899800 4.843238 5.630865 2.741872 4.458586 5.286123 3.526930 0.000000 4.445761 4.229097 3.645675 6.888294 5.511966 5.388390 6.770335 5.640783 6.928473 2.177504 2.866535 3.452116 7.586897 1.107703 2.801230 2.185581 2.811115 3.309368 4.320076 5.774187 6.353060 4.603951 7.051556 7.622028 4.847819 6.005071 7.991170 6.360999 3.084152 0.000000 3.280219 4.138617 2.716529 5.315960 4.046243 3.678723 5.361037 3.984939 5.525643 2.192875 2.771843 2.571232 6.119165 1.108039 3.525651 2.168747 3.366410 4.209965 5.418645 4.401284 4.622015 2.867827 5.836104 6.116803 3.342280 4.322800 6.622380 5.150313 2.537352 1.771105 0.000000 5.457888 7.461858 7.092615 2.120703 4.939209 4.079282 4.603261 2.689098 3.408112 6.651873 7.244870 6.546629 1.104770 6.768265 7.685796 6.497404 8.636183 9.821105 11.247884 5.918903 4.208742 4.778455 5.525653 4.745168 3.126194 2.394110 3.640995 3.792705 5.640715 7.856183 6.333150 0.000000 4.741025 6.245778 6.700788 2.177465 4.678557 4.245215 4.245202 2.794831 2.793187 5.609621 6.261907 5.882544 1.119979 6.064512 6.426177 5.851139 7.708647 8.927186 10.386894 5.770830 4.755198 4.931450 4.924532 4.755260 2.651446 3.061703 3.057367 2.651896 4.514391 7.167494 5.874033 1.799592 0.000000 5.440095 7.242841 7.437564 2.121369 4.938779 4.603286 4.080499 3.408776 2.690455 7.012822 7.376803 6.736616 1.104813 7.491270 7.948844 7.445231 8.827798 10.049288 11.507507 5.923147 4.743996 5.529351 4.775525 4.209238 3.793081 3.641989 2.394090 3.130601 5.938836 8.576398 7.128648 1.787836 1.799568 0.000000 5.047575 3.469177 5.042739 7.646479 6.475557 6.764084 7.358910 6.745329 7.319473 2.193069 2.904475 4.321200 8.145933 2.782620 1.105398 3.428244 2.815401 3.283910 4.280577 6.875094 7.845187 6.301438 7.341593 8.391182 5.751226 7.332261 8.223139 6.444649 3.097764 2.555419 3.784219 8.649843 7.470000 8.986005 0.000000 5.003523 3.876246 5.635837 6.810795 6.351946 6.446951 7.027605 6.025516 6.620092 2.193638 3.520355 4.721297 7.020269 2.890566 1.104271 2.863189 4.090783 4.863307 6.006329 7.010205 7.546541 6.141820 7.135443 8.074930 4.926655 6.532596 7.454684 5.670847 2.476017 3.251556 3.903528 7.488361 6.198793 7.848215 1.791070 0.000000 4.427117 2.485680 5.185091 6.846195 5.917103 6.437624 6.464374 6.256082 6.280619 2.188472 2.697055 4.140084 7.264135 3.525757 1.103379 4.161405 3.218328 4.028298 5.227788 6.455764 7.532955 6.266701 6.304857 7.557085 5.254415 7.007475 7.043989 5.283907 2.563102 3.774597 4.355051 7.940509 6.527254 7.956903 1.788185 1.790767 0.000000 5.538614 5.340755 5.632670 6.889098 6.579215 6.167098 7.541357 5.756037 7.160719 2.894888 4.388407 5.097831 7.089196 2.207824 2.853574 1.104381 4.839207 5.494822 6.516936 7.195603 7.166675 5.583754 7.945277 8.440329 4.754703 5.902150 8.123289 6.453216 3.205997 2.540491 3.102299 7.229767 6.408498 8.095283 3.028067 2.319011 3.897632 0.000000 4.586274 5.182112 5.063232 5.250245 5.358303 4.717241 6.235138 4.098996 5.728521 2.832836 4.264762 4.501130 5.416778 2.200429 3.488636 1.107398 5.142942 6.056516 7.281584 6.109017 5.670152 4.260891 6.808606 7.049341 3.138278 4.155924 6.690971 5.162638 2.579965 3.112191 2.557576 5.483786 4.831214 6.463295 4.067699 3.084505 4.368550 1.787170 0.000000 5.485534 6.010559 5.175959 6.572769 6.197475 5.465169 7.346581 5.226125 7.109115 3.540866 4.784579 4.983721 6.910666 2.194004 4.145322 1.105453 5.219925 5.848772 6.830710 6.713216 6.317604 4.688384 7.932191 8.083833 4.455817 5.139221 8.142622 6.649825 3.786371 2.544724 2.476416 6.852395 6.466884 7.995033 4.274198 3.897377 5.205802 1.782814 1.786536 0.000000 2.126800 0.995642 3.674747 4.965865 3.507540 4.543083 3.799329 4.696109 4.006893 2.758516 2.005691 2.474193 5.786122 4.136709 3.400636 5.199598 3.208602 4.344663 5.748952 3.988506 5.504908 4.732153 3.432287 4.874544 4.073709 5.719569 4.733340 3.206159 2.520360 4.691845 4.250148 6.646564 5.411225 6.310844 4.133990 4.156968 2.959514 5.552325 5.087283 6.138391 0.000000 6.697229 5.016458 5.483143 10.252986 7.836851 8.627491 8.847291 9.401654 9.595520 5.643502 4.672113 5.496814 11.267158 6.001967 5.551293 7.334598 3.258274 2.129362 1.105481 7.530607 9.445860 8.091002 8.482906 9.658431 8.795937 10.149670 10.456767 9.009859 6.619394 5.269077 6.312646 11.879249 10.928999 11.993614 4.837426 6.558121 5.536560 7.354608 8.113225 7.802674 5.967916 0.000000 6.902114 5.421390 5.550800 10.262507 8.076376 8.574512 9.242151 9.228958 9.829616 5.219767 4.697541 5.609504 11.175133 5.211008 5.030453 6.348170 3.278730 2.137860 1.105475 7.890477 9.441326 7.878097 9.069130 10.084479 8.536667 9.830152 10.784028 9.210787 6.308507 4.272415 5.649244 11.660886 10.773288 12.015435 4.106147 5.882026 5.329134 6.266885 7.273923 6.671998 6.363328 1.786671 0.000000 6.478506 5.466011 4.745213 9.928250 7.419833 7.990509 8.645123 8.908790 9.479005 5.568645 4.671174 5.124513 11.020337 5.492849 5.835415 6.839111 3.256575 2.130148 1.105459 7.008813 8.716302 7.291673 8.466479 9.352794 8.407417 9.529371 10.431996 9.034858 6.569904 4.657687 5.586773 11.500699 10.791496 11.830140 5.127498 6.795479 6.114622 7.036439 7.685828 7.083773 6.319351 1.786105 1.787838 0.000000 C15H25NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,16,15,13,18,14,6,7,17,8,9,10,5,12,11,4,3,2,1/E:(7,8)(10,11)/CRV:5.2,9.2,14.3,17.1/rA:44OOO1NCCCCCCCC3CCCCC2C2CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;;s2s10;s1s3s11;s4;s10;s10;s14;s11;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s14;s13;s13;s13;s15;s15;s15;s16;s16;s16;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5997334 0.2087894 0.1867323 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= 13530 NPrTT= 67635 LenC2= 12131 LenP2D= 38182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.34D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 234 234 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -865.350740969380 -865.503761356220 -0.153020386840 -865.610751270293 -0.106989914073 -864.682358909139 0.928392361154 -865.721600805408 -1.039241896269 -865.794925817937 -0.073325012529 -865.809021042058 -0.014095224121 -865.809926068237 -0.000905026180 -865.809975247247 -0.000049179009 -865.810029869572 -0.000054622325 -865.809845940026 0.000183929546 -865.809846234087 -0.000000294061 -865.809846360485 -0.000000126397 -865.809846942287 -0.000000581803 -865.809847023196 -0.000000080909 -865.809847025111 -0.000000001914 -865.809847025463 -0.000000000353 -865.809847025623 -0.000000000160 -865.809847025591 0.000000000033 -865.809847026 19 8.613967215991e+02 -5.103290474984e+03 1.833571399054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391022. IVT= 194722 IEndB= 194722 NGot= 939524096 MDV= 521131715 LenX= 521131715 LenY= 521073674 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209103. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.43D+02 5.37D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.18D+02 2.62D+00. 132 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.37D-01 7.82D-02. 131 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.33D-04 1.20D-03. 65 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 9.69D-09 8.80D-06. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.00D-12 9.62D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 6.73D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 596 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.034 -9.097 160.008 -9.254 1.828 150.295 340.914 -16.224 242.625 -30.337 11.861 271.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4081.300S 2018-04-21T23:19:08.000+02:00 -18.81238 -18.76850 -18.75817 -13.99290 -10.03312 -9.98938 -9.96831 -9.92355 -9.92319 -9.91370 -9.91303 -9.90989 -9.90665 -9.90616 -9.90347 -9.89359 -9.88987 -9.88198 -9.87263 -1.01423 -0.93998 -0.92656 -0.84553 -0.74634 -0.73454 -0.70338 -0.69111 -0.67584 -0.64302 -0.63777 -0.61460 -0.57827 -0.57375 -0.56621 -0.53816 -0.51210 -0.48304 -0.47110 -0.44964 -0.43771 -0.42874 -0.42094 -0.41544 -0.41260 -0.40724 -0.39780 -0.39231 -0.37971 -0.37843 -0.37744 -0.37124 -0.36988 -0.36027 -0.35408 -0.33781 -0.33356 -0.32989 -0.32646 -0.31924 -0.31505 -0.31281 -0.30697 -0.29717 -0.28950 -0.28593 -0.28196 -0.27660 -0.25975 -0.24151 -0.22507 -0.22375 -0.20887 -0.16753 -0.05702 0.00045 0.01885 0.04607 0.06347 0.07551 0.08066 0.08280 0.08483 0.10003 0.10529 0.10795 0.11082 0.11901 0.12463 0.12781 0.13450 0.14002 0.14142 0.14744 0.15102 0.15521 0.15874 0.16161 0.16485 0.16836 0.17189 0.17556 0.18092 0.18553 0.18859 0.19389 0.19477 0.20046 0.20321 0.20473 0.20912 0.21624 0.21865 0.21989 0.22500 0.23008 0.23716 0.24014 0.24442 0.24854 0.25207 0.25483 0.26428 0.26537 0.27272 0.29066 0.29483 0.30494 0.30543 0.31834 0.32819 0.33457 0.34600 0.34946 0.35422 0.35889 0.36531 0.36631 0.37416 0.38479 0.38807 0.39273 0.41513 0.42111 0.43251 0.44142 0.44870 0.46112 0.46456 0.47345 0.48218 0.48573 0.49891 0.50548 0.51557 0.52815 0.53646 0.55709 0.55958 0.57696 0.59003 0.61013 0.61947 0.62974 0.66542 0.68558 0.71642 0.74667 0.76626 0.79512 0.81391 0.82363 0.83908 0.85038 0.85422 0.86813 0.87875 0.88064 0.90015 0.90686 0.93245 0.93769 0.95540 0.96512 0.97485 0.99665 1.00511 1.02417 1.03789 1.04509 1.04868 1.05072 1.06347 1.06752 1.07075 1.08550 1.09959 1.11199 1.12295 1.13652 1.13815 1.15035 1.16020 1.16525 1.18065 1.18560 1.19540 1.22547 1.23101 1.24930 1.26239 1.27172 1.27870 1.34009 1.35933 1.40340 1.44491 1.47226 1.52499 1.73669 1.78839 1.80562 22.37236 22.46145 22.48752 22.55263 22.56009 22.59131 22.60453 22.61326 22.62503 22.65042 22.66852 22.67741 22.68130 22.69356 22.86552 31.53263 41.52807 41.56546 41.57156 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 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 H H -0.326129 -0.441586 -0.201471 -0.057952 -0.007637 -0.435987 -0.433431 -0.375550 -0.378794 -0.052319 0.023166 0.190423 -0.616409 -0.392481 -0.749932 -0.710412 0.126155 -0.079888 -0.752585 0.262456 0.220726 0.236666 0.214406 0.214905 0.184912 0.218477 0.217377 0.186714 0.197082 0.223401 0.212572 0.225018 0.188717 0.224646 0.222780 0.212794 0.252337 0.225005 0.204199 0.219050 0.350611 0.253611 0.248050 0.256304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C C C C C C -0.326129 -0.090975 -0.201471 -0.057952 0.254820 0.021405 -0.004120 0.027839 0.025297 0.144763 0.023166 0.190423 0.021973 0.043492 -0.062021 -0.062158 0.126155 -0.079888 0.005381 0.00000 -7.15366153e-01 5.31426584e-01 -3.30880396e-02 2.23034122e+02 -9.09696441e+00 1.60008192e+02 -9.25370266e+00 1.82806769e+00 1.50295013e+02 -27.1854 -10.3150 0.0005 0.0006 0.0008 5.4909 17.4246 21.3775 32.2030 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 -16.0117 21.3701 32.0464 45.5736 53.9794 57.5513 73.3759 78.5264 100.5075 130.3387 154.8868 185.3365 192.2497 195.9913 218.4164 225.7860 244.9141 255.4120 269.2618 284.0195 299.3972 318.4521 338.1872 347.3558 360.9608 369.3535 381.4100 396.5467 416.1467 427.9418 451.7501 481.2703 492.9321 563.4146 616.1676 666.0652 702.5837 733.2797 742.1997 773.6314 796.5788 825.0484 846.0725 864.3191 897.1105 906.8021 943.3435 954.6673 969.6741 994.4202 997.6939 1002.6372 1031.0141 1035.1946 1040.5076 1041.0742 1047.0312 1079.7832 1084.1612 1109.0220 1122.4211 1124.0357 1142.6730 1148.3757 1151.8560 1167.5086 1169.3708 1188.6279 1241.1744 1251.2661 1268.1650 1272.6663 1295.9596 1318.7554 1325.9427 1330.0620 1343.7800 1344.1765 1357.6415 1363.4285 1377.7830 1379.8104 1383.8342 1392.3404 1399.6479 1433.2031 1438.2472 1450.1228 1460.0333 1460.3240 1460.5549 1463.3405 1466.1552 1466.9798 1478.1235 1479.3191 1481.8637 1485.7477 1490.9075 1647.3042 2300.0793 2833.0677 2845.8548 2863.3826 2962.4956 2974.3557 2976.9675 2978.9138 2987.0926 3002.4700 3003.4663 3019.3775 3030.0865 3030.4935 3032.8328 3042.4537 3065.5248 3066.3835 3067.2101 3067.5948 3071.4111 3077.6246 3079.2367 3083.1260 3093.7973 3503.1250 3.6726 1.0115 3.7589 3.7785 3.7017 3.6052 2.2702 3.3293 3.3534 3.6927 3.8852 1.2441 1.9645 2.2968 2.6521 1.4121 1.7885 2.3451 3.6895 3.7919 2.8662 2.6678 2.9389 2.1569 2.5511 3.1226 1.2842 3.2123 3.2437 4.3741 3.0524 3.5417 3.0634 7.9087 3.3623 3.0295 7.1474 5.9057 3.2277 1.2675 1.5714 3.6352 2.1545 3.0049 2.2905 3.4127 3.9981 7.1454 1.2290 2.3162 1.8898 1.5010 1.4042 1.3991 1.7474 2.5031 2.1878 1.9197 2.0074 4.1436 1.2099 1.5997 2.5237 2.0423 2.4940 2.1020 1.8785 1.2018 1.2488 1.3161 2.3387 1.2458 1.3153 1.5614 1.4042 1.3371 1.4704 1.3797 1.4881 1.4949 1.4889 1.4102 1.3459 1.2272 1.2358 1.1764 1.0859 1.0898 1.0413 1.0692 1.0419 1.0565 1.0518 1.0577 1.0585 1.0781 1.0642 1.0730 1.0452 11.9470 11.7929 1.0707 1.0668 1.0603 1.0823 1.0372 1.0350 1.0600 1.0359 1.0617 1.0630 1.0727 1.0867 1.0994 1.0871 1.0875 1.0986 1.0988 1.0983 1.1016 1.1015 1.1010 1.0999 1.0988 1.0992 1.0645 0.0006 0.0003 0.0023 0.0046 0.0064 0.0070 0.0072 0.0121 0.0200 0.0370 0.0549 0.0252 0.0428 0.0520 0.0745 0.0424 0.0632 0.0901 0.1576 0.1802 0.1514 0.1594 0.1980 0.1533 0.1958 0.2510 0.1101 0.2976 0.3310 0.4720 0.3670 0.4833 0.4386 1.4791 0.7521 0.7919 2.0787 1.8710 1.0476 0.4470 0.5875 1.4579 0.9087 1.3226 1.0861 1.6534 2.0963 3.8369 0.6808 1.3495 1.1083 0.8891 0.8794 0.8834 1.1146 1.5984 1.4131 1.3187 1.3902 3.0027 0.8981 1.1908 1.9415 1.5869 1.9496 1.6882 1.5134 1.0004 1.1335 1.2140 2.2161 1.1888 1.3016 1.5999 1.4546 1.3937 1.5643 1.4687 1.6161 1.6373 1.6652 1.5818 1.5186 1.4017 1.4263 1.4237 1.3235 1.3503 1.3079 1.3434 1.3095 1.3329 1.3321 1.3411 1.3626 1.3900 1.3769 1.3955 1.3688 19.1011 36.7584 5.0634 5.0906 5.1220 5.5967 5.4063 5.4044 5.5419 5.4459 5.6393 5.6498 5.7617 5.8783 5.9488 5.8916 5.9307 6.0829 6.0873 6.0880 6.1074 6.1221 6.1442 6.1447 6.1541 6.1990 7.6968 0.1463 0.0122 0.2266 0.8832 2.0374 1.9618 0.3267 1.1084 1.5297 3.2126 3.0138 0.2407 0.2692 1.9318 3.3729 0.6331 4.5574 3.6522 4.5187 10.1878 4.5971 13.8399 4.1754 1.6772 7.5208 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