Gaussian 09 GINC-KIMIK2073 CBGUSER 000102337 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:18,19,15,16,12,14,6,11,17,7,9,10,8,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:35OO1O1NNCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s1s2s8;s10;s12;s14s15;s3s5;s17;s1;s6;s6;s8;s11;s4;s5;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4335.inp" -scrdir="/scratch/" chk=000102337.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102337 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 17 18 18 18 19 19 19 13 19 13 17 10 11 24 8 17 25 7 8 20 21 9 11 13 22 10 12 14 23 15 26 16 27 16 28 29 18 30 31 32 33 34 35 1.3626 1.4313 1.2267 1.2282 1.3767 1.3691 1.0106 1.4416 1.3863 1.0161 1.4771 1.5483 1.0984 1.0983 1.4229 1.3759 1.5232 1.0977 1.3966 1.409 1.3993 1.0812 1.3997 1.0859 1.3978 1.0849 1.3936 1.0869 1.087 1.5052 1.0936 1.0933 1.0938 1.0931 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 10 11 8 8 17 7 7 7 8 8 20 6 6 9 5 5 5 6 6 13 7 7 10 4 4 9 4 4 7 9 9 15 1 1 2 10 10 16 12 12 16 14 14 15 3 3 5 17 17 17 30 30 31 1 1 1 33 33 34 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 11 24 24 17 25 25 8 20 21 20 21 21 9 11 11 6 13 22 13 22 22 10 12 12 9 14 14 7 23 23 15 26 26 2 8 8 16 27 27 16 28 28 15 29 29 5 18 18 30 31 32 31 32 32 33 34 35 34 35 35 115.727 110.1778 124.8669 124.9553 123.2845 117.7891 118.9254 115.6548 108.7138 109.1379 108.9275 108.7425 105.1501 126.5688 125.7115 107.7197 110.9249 112.3364 107.1847 111.5982 108.3405 106.1627 107.0682 134.1682 118.7635 107.1099 130.2246 122.6655 107.9244 120.4215 131.6541 119.2026 121.1371 119.6588 125.1965 112.1593 122.6388 117.5552 121.4711 120.9737 120.7794 119.5131 119.7075 121.0337 119.4127 119.5537 125.7796 121.8424 112.3695 109.5664 109.3145 110.7016 109.3556 108.4716 109.4098 108.1037 110.2586 110.2144 108.7354 108.7139 110.7465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 11 11 24 24 10 10 24 24 17 17 17 25 25 25 8 8 25 25 8 8 20 20 21 21 7 7 7 20 20 20 21 21 21 6 6 11 11 6 6 9 9 5 5 6 6 22 22 7 7 12 12 7 7 10 10 4 4 9 9 9 9 26 26 10 10 27 27 12 12 28 28 3 3 3 5 5 5 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 13 13 19 19 19 10 10 10 10 11 11 11 11 8 8 8 8 8 8 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 2 8 33 34 35 9 14 9 14 7 23 7 23 6 13 22 6 13 22 3 18 3 18 9 11 9 11 9 11 5 13 22 5 13 22 5 13 22 10 12 10 12 4 23 4 23 1 2 1 2 1 2 4 14 4 14 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 30 31 32 30 31 32 0.0047 179.1798 179.9535 61.2111 -61.3555 0.0031 -179.9957 -179.9964 0.0048 -0.004 179.9816 179.9955 -0.0189 89.1651 -145.1622 -28.9258 -90.4758 35.1969 151.4332 -0.005 178.9402 179.6321 -1.4227 -89.9711 89.9993 147.1659 -32.8637 32.9841 -147.0455 63.6651 -62.4192 -178.9481 -173.5848 60.3308 -56.198 -59.4985 174.4172 57.8883 179.9734 -0.0328 -0.0014 179.9925 -179.9718 0.0448 0.0033 -179.9801 175.5458 -5.2546 -59.1489 120.0506 58.6967 -122.1038 -0.001 179.9979 -179.996 0.0029 179.9991 -0.4428 -0.0076 179.5505 -179.995 -0.0044 0.0064 179.997 0.003 179.916 -179.5618 0.3512 -0.0112 -179.9838 179.9982 0.0255 0.0067 179.9793 -179.9061 0.0665 -19.533 100.2878 -139.122 161.4743 -78.7049 41.8853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9729 LenP2D= 31704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.85D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00235 0.00352 0.00473 0.00606 0.01112 0.01353 0.01630 0.01964 0.02030 0.02049 0.02079 0.02090 0.02107 0.02127 0.02139 0.02146 0.02203 0.02272 0.02333 0.02704 0.03779 0.03844 0.04352 0.04794 0.04953 0.05238 0.05487 0.06430 0.06557 0.07060 0.09519 0.10145 0.10718 0.12978 0.14336 0.14994 0.15744 0.15885 0.15968 0.15992 0.15999 0.16001 0.16012 0.16042 0.16073 0.16290 0.16295 0.18432 0.20155 0.20664 0.22015 0.22221 0.22624 0.23218 0.23581 0.24154 0.24770 0.24825 0.25151 0.25494 0.25805 0.27196 0.28329 0.30853 0.31965 0.33801 0.33944 0.33992 0.34245 0.34285 0.34337 0.34444 0.34522 0.34703 0.34988 0.35174 0.35240 0.35398 0.35526 0.36013 0.38295 0.38964 0.39787 0.40342 0.41501 0.44130 0.45008 0.45438 0.45911 0.45978 0.46420 0.47924 0.48343 0.49763 0.50334 0.52610 0.84709 0.91590 RFO step: Lambda=-1.14934793D-08. 1 2 0.00072026 0.00000070 0.00000068 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 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 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 2.62352 2.80587 2.36995 2.40651 2.64574 2.65151 1.92233 2.76762 2.60773 1.93512 2.84689 2.97532 2.08729 2.08662 2.75005 2.63901 2.88457 2.09372 2.72176 2.68642 2.67021 2.05812 2.66060 2.07145 2.66359 2.07108 2.69801 2.07076 2.07081 2.88071 2.08905 2.08214 2.08561 2.07590 2.08377 2.08412 2.02000 1.90618 2.18909 2.18782 2.12533 2.03496 2.12289 1.99883 1.94196 1.92933 1.86413 1.84520 1.87782 2.20964 2.21585 1.85767 1.98596 1.87290 1.90208 1.94745 1.85433 1.89961 1.87725 2.32982 2.07590 1.86804 2.27787 2.13723 1.91561 2.11089 2.25658 2.07447 2.10345 2.10519 2.15381 1.94010 2.18922 2.04826 2.12515 2.10977 2.11543 2.08884 2.07890 2.11501 2.08441 2.08375 2.12389 2.14124 2.01782 1.90410 1.90271 1.97479 1.88060 1.89003 1.90935 1.82756 1.91943 1.92514 1.94006 1.94571 1.90507 0.01742 -3.13527 -3.09234 1.10511 -0.99700 0.00164 -3.12911 3.12860 -0.00215 -0.00518 3.12239 -3.13216 -0.00459 1.26333 -2.85662 -0.80233 -1.88102 0.28222 2.33651 -0.00431 -3.12311 3.14018 0.02138 -1.60402 1.52858 2.56315 -0.58743 0.47777 -2.67282 0.99499 -1.12735 3.08785 -3.12992 1.03092 -1.03707 -1.13337 3.02747 0.95949 3.12875 -0.03596 -0.00535 3.11313 -3.12762 0.02952 0.00645 -3.11960 3.03352 -0.11944 -1.06310 2.06713 0.97762 -2.17534 0.00230 3.13413 -3.12013 0.01170 -3.12416 0.00513 -0.00775 3.12154 3.12354 -0.01388 -0.00577 3.14000 -0.00150 3.13306 -3.13077 0.00378 -0.00383 -3.13929 3.13362 -0.00184 0.00758 -3.14015 -3.12701 0.00844 -1.34881 0.70064 2.82932 1.76974 -2.46400 -0.33531 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00022 -0.00018 -0.00018 -0.00004 -0.00001 -0.00012 -0.00009 -0.00004 0.00011 0.00007 0.00021 0.00007 0.00004 0.00004 0.00001 0.00000 0.00003 -0.00015 -0.00012 0.00003 -0.00004 0.00006 -0.00001 -0.00005 0.00002 -0.00008 -0.00001 0.00044 0.00039 0.00047 0.00039 0.00034 0.00042 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00006 -0.00006 0.00000 0.00002 0.00003 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 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-0.00036 -0.00042 -0.00044 -0.00042 -0.00044 -0.00015 -0.00009 -0.00014 -0.00008 0.00008 0.00020 0.00006 0.00018 0.00011 0.00005 0.00004 -0.00002 -0.00001 0.00001 -0.00012 -0.00010 0.00002 -0.00003 0.00008 0.00003 -0.00004 0.00001 -0.00006 -0.00001 -0.00032 -0.00027 -0.00024 -0.00050 -0.00046 -0.00043 2.62349 2.80586 2.36995 2.40653 2.64574 2.65149 1.92233 2.76759 2.60769 1.93512 2.84688 2.97537 2.08730 2.08662 2.75005 2.63901 2.88456 2.09370 2.72176 2.68643 2.67021 2.05812 2.66061 2.07145 2.66359 2.07108 2.69800 2.07076 2.07081 2.88068 2.08909 2.08213 2.08561 2.07590 2.08376 2.08413 2.02000 1.90619 2.18908 2.18782 2.12536 2.03496 2.12286 1.99883 1.94200 1.92929 1.86419 1.84518 1.87779 2.20964 2.21585 1.85766 1.98587 1.87297 1.90211 1.94742 1.85432 1.89964 1.87725 2.32982 2.07590 1.86804 2.27786 2.13724 1.91561 2.11087 2.25660 2.07446 2.10350 2.10516 2.15381 1.94010 2.18921 2.04826 2.12514 2.10978 2.11544 2.08881 2.07891 2.11501 2.08441 2.08375 2.12392 2.14119 2.01784 1.90403 1.90273 1.97480 1.88065 1.89000 1.90935 1.82756 1.91950 1.92510 1.94010 1.94563 1.90508 0.01741 -3.13530 -3.09432 1.10305 -0.99910 0.00175 -3.12907 3.12871 -0.00211 -0.00521 3.12239 -3.13218 -0.00458 1.26300 -2.85699 -0.80261 -1.88074 0.28246 2.33684 -0.00386 -3.12247 3.13999 0.02137 -1.60434 1.52815 2.56272 -0.58798 0.47738 -2.67332 0.99510 -1.12724 3.08794 -3.12972 1.03112 -1.03688 -1.13319 3.02765 0.95965 3.12879 -0.03593 -0.00521 3.11325 -3.12759 0.02952 0.00638 -3.11970 3.03319 -0.11979 -1.06352 2.06669 0.97720 -2.17578 0.00215 3.13403 -3.12027 0.01162 -3.12408 0.00533 -0.00769 3.12171 3.12365 -0.01382 -0.00573 3.13998 -0.00151 3.13307 -3.13090 0.00368 -0.00381 -3.13932 3.13370 -0.00180 0.00754 -3.14014 -3.12707 0.00843 -1.34913 0.70036 2.82908 1.76924 -2.46445 -0.33574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004342 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.238377e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 17 18 18 18 19 19 19 13 19 13 17 10 11 24 8 17 25 7 8 20 21 9 11 13 22 10 12 14 23 15 26 16 27 16 28 29 18 30 31 32 33 34 35 1.3883 1.4848 1.2541 1.2735 1.4001 1.4031 1.0173 1.4646 1.38 1.024 1.5065 1.5745 1.1045 1.1042 1.4553 1.3965 1.5264 1.1079 1.4403 1.4216 1.413 1.0891 1.4079 1.0962 1.4095 1.096 1.4277 1.0958 1.0958 1.5244 1.1055 1.1018 1.1037 1.0985 1.1027 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 10 10 11 8 8 17 7 7 7 8 8 20 6 6 9 5 5 5 6 6 13 7 7 10 4 4 9 4 4 7 9 9 15 1 1 2 10 10 16 12 12 16 14 14 15 3 3 5 17 17 17 30 30 31 1 1 1 33 33 34 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 11 24 24 17 25 25 8 20 21 20 21 21 9 11 11 6 13 22 13 22 22 10 12 12 9 14 14 7 23 23 15 26 26 2 8 8 16 27 27 16 28 28 15 29 29 5 18 18 30 31 32 31 32 32 33 34 35 34 35 35 115.7372 109.2163 125.4253 125.3526 121.7726 116.5944 121.6329 114.5243 111.2661 110.5425 106.8065 105.7224 107.5914 126.6029 126.959 106.4366 113.7871 107.3093 108.9811 111.5805 106.2451 108.8395 107.5586 133.4887 118.9406 107.0307 130.5123 122.4541 109.7565 120.9451 129.2925 118.8585 120.519 120.6187 123.4042 111.1593 125.4331 117.3569 121.7619 120.8808 121.2051 119.6815 119.1122 121.1812 119.428 119.3899 121.6901 122.6837 115.6126 109.0969 109.0171 113.1471 107.7504 108.2906 109.3977 104.7113 109.9751 110.3022 111.1571 111.4809 109.1523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 11 11 24 24 10 10 24 24 17 17 17 25 25 25 8 8 25 25 8 8 20 20 21 21 7 7 7 20 20 20 21 21 21 6 6 11 11 6 6 9 9 5 5 6 6 22 22 7 7 12 12 7 7 10 10 4 4 9 9 9 9 26 26 10 10 27 27 12 12 28 28 3 3 3 5 5 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 13 13 19 19 19 10 10 10 10 11 11 11 11 8 8 8 8 8 8 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 2 8 33 34 35 9 14 9 14 7 23 7 23 6 13 22 6 13 22 3 18 3 18 9 11 9 11 9 11 5 13 22 5 13 22 5 13 22 10 12 10 12 4 23 4 23 1 2 1 2 1 2 4 14 4 14 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 30 31 32 30 31 0.998 -179.6376 -177.178 63.3184 -57.1241 0.094 -179.2849 179.2558 -0.1231 -0.2967 178.8995 -179.4593 -0.263 72.3834 -163.6722 -45.9699 -107.7746 16.1698 133.872 -0.247 -178.9412 179.9189 1.2248 -91.9034 87.5811 146.8579 -33.6575 27.374 -153.1415 57.009 -64.5924 176.9209 -179.3315 59.0671 -59.4195 -64.9373 173.4613 54.9746 179.2642 -2.0604 -0.3064 178.3691 -179.1992 1.6915 0.3694 -178.7399 173.808 -6.8432 -60.9112 118.4376 56.0135 -124.6376 0.1318 179.5722 -178.7701 0.6703 -179.0011 0.2939 -0.4441 178.8509 178.9656 -0.795 -0.3306 179.9088 -0.0859 179.5109 -179.3802 0.2166 -0.2197 -179.8681 179.5432 -0.1052 0.4343 -179.9172 -179.1647 0.4837 -77.2809 40.1436 162.1084 101.3989 -141.1766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:18,19,15,16,12,14,6,11,17,7,9,10,8,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:35OO1O1NNCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s1s2s8;s10;s12;s14s15;s3s5;s17;s1;s6;s6;s8;s11;s4;s5;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299633 0.000000 5.105879 4.818768 0.000000 4.865800 4.691331 6.691399 0.000000 3.661669 2.751290 2.328370 4.861017 0.000000 2.932322 3.495378 3.560542 3.651423 2.463616 0.000000 3.588594 3.693644 4.598634 2.219752 3.049459 1.477066 0.000000 2.396355 2.416779 2.903022 4.531324 1.441552 1.548263 2.561064 0.000000 4.906683 4.529640 4.852568 2.231006 3.416023 2.590515 1.422910 3.496142 0.000000 5.542593 5.070668 6.204648 1.376749 4.553372 3.703652 2.267552 4.581830 1.396623 0.000000 3.597290 3.843990 5.868604 1.369140 4.102582 2.539194 1.375937 3.449857 2.260453 2.251746 0.000000 5.874871 5.303715 4.439597 3.557581 3.501530 3.289381 2.608437 4.003481 1.409025 2.414492 3.655207 0.000000 1.362556 1.226743 4.257131 4.509612 2.463201 2.540394 3.096204 1.523242 4.186660 4.920360 3.400649 4.998227 0.000000 6.896471 6.196801 7.075337 2.518254 5.532749 4.988469 3.611764 5.800084 2.453187 1.399285 3.621603 2.830459 6.183996 0.000000 7.155574 6.376020 5.565291 4.121568 4.680102 4.667889 3.812558 5.335203 2.422580 2.763977 4.612729 1.399675 6.232190 2.429906 0.000000 7.589026 6.759021 6.775085 3.722965 5.560738 5.356598 4.194042 6.092128 2.800456 2.391994 4.597287 2.428449 6.733598 1.397839 1.393550 0.000000 4.797621 4.026672 1.228206 5.966906 1.386302 3.313189 4.056256 2.488646 4.179668 5.441866 5.271647 3.807906 3.707268 6.260017 4.878110 5.994850 0.000000 6.015635 4.769145 2.392641 6.567258 2.403261 4.562048 4.970125 3.782553 4.721240 5.834969 6.134937 4.062140 4.782133 6.367308 4.764567 5.876300 1.505183 0.000000 1.431297 2.706188 6.424512 5.412902 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0.14783 0.16312 0.39868 1.15912 0.83117 0.82290 0.69545 1.13729 0.96379 1.03150 0.41278 0.09242 0.22155 1.17419 0.81412 0.72061 0.68400 0.88190 0.93628 0.89036 0.11098 0.21651 0.14948 1.17421 0.81393 0.74520 0.34010 0.90305 0.89929 0.85530 -0.14970 -0.12484 0.15007 1.17426 0.81404 0.73313 0.59066 0.90665 0.84824 0.88090 0.11351 0.04652 0.04794 1.17423 0.81376 0.75197 0.43537 0.90439 0.92954 0.83307 -0.04783 -0.05323 0.15703 1.17425 0.81388 0.76128 0.26522 0.93232 0.83962 0.86143 -0.04708 0.02094 0.15593 1.17429 0.81410 0.75228 0.51296 0.83519 0.96071 0.83409 0.15715 0.16504 0.22793 1.17434 0.81397 0.75077 0.54724 0.90915 0.92440 0.79646 0.11247 0.13356 0.24280 1.17456 0.81385 0.80389 0.24281 0.76629 0.83149 0.86919 0.14891 0.08872 0.07199 1.17430 0.81413 0.74604 0.52052 0.89796 0.93174 0.81897 0.09936 0.12916 0.23705 1.17435 0.81412 0.75178 0.51154 0.89933 0.93262 0.80132 0.03474 0.14458 0.20582 1.17437 0.81415 0.75404 0.51118 0.91923 0.90857 0.80030 0.14724 -0.02774 0.21869 1.17451 0.81419 0.79509 0.20281 0.77579 0.86400 0.86542 0.13578 0.09190 0.07045 1.17415 0.81426 0.72710 0.70952 0.92045 0.92689 0.91471 0.19448 0.21612 0.20701 1.17427 0.81433 0.75105 0.66103 0.92912 0.81496 0.92430 0.16990 0.12116 0.16122 0.51422 0.24661 0.51380 0.23323 0.50883 0.20341 0.51801 0.21367 0.49829 0.19712 0.49174 0.17058 0.52014 0.23295 0.52014 0.24892 0.52017 0.24893 0.52011 0.25160 0.50859 0.23689 0.50906 0.24339 0.51207 0.25467 0.51575 0.24457 0.51354 0.23916 0.51444 0.24924 -0.7566 5.3512 1.7981 5.6956 -103.4006 -97.7787 -118.9733 9.9157 -2.4977 -6.0111 3.3169 8.9388 -12.2558 9.9157 -2.4977 -6.0111 5.7555 98.3461 -12.1708 -26.5469 53.7910 21.6050 -8.6140 1.1251 38.2361 -21.8219 -3552.4528 -2312.8821 -533.6344 108.9077 -52.1178 76.9029 -55.6042 -5.8282 -3.0875 -926.9608 -790.6392 -527.5684 14.8021 45.8066 -18.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:18,19,15,16,12,14,6,11,17,7,9,10,8,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:35OO1O1NNCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s1s2s8;s10;s12;s14s15;s3s5;s17;s1;s6;s6;s8;s11;s4;s5;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327518 0.000000 5.140647 4.918020 0.000000 5.042102 4.722268 6.245150 0.000000 3.646751 2.719237 2.317831 4.863246 0.000000 2.961675 3.554785 3.238670 3.752499 2.546376 0.000000 3.677292 3.741482 4.143007 2.289900 3.075902 1.506510 0.000000 2.405688 2.474385 2.824726 4.608793 1.464561 1.574473 2.591842 0.000000 5.040029 4.648128 4.272379 2.283820 3.486032 2.646099 1.455265 3.563039 0.000000 5.721376 5.171645 5.667528 1.400064 4.597411 3.800367 2.336001 4.671230 1.440295 0.000000 3.727600 3.829334 5.475473 1.403117 4.077737 2.598006 1.396502 3.487153 2.284316 2.285182 0.000000 6.007703 5.495013 3.788310 3.621121 3.661666 3.336894 2.643151 4.092509 1.421590 2.465149 3.690737 0.000000 1.388308 1.254125 4.272541 4.593985 2.409416 2.564558 3.138208 1.526449 4.280447 5.031870 3.438161 5.122968 0.000000 7.096478 6.336539 6.496022 2.554808 5.596322 5.092145 3.689452 5.903288 2.501056 1.413013 3.671946 2.886961 6.320052 0.000000 7.309345 6.583270 4.909933 4.176108 4.827416 4.724624 3.855530 5.429529 2.436232 2.798238 4.650091 1.407930 6.370768 2.471626 0.000000 7.776796 6.945595 6.153793 3.766567 5.669551 5.444581 4.259787 6.198643 2.833868 2.411179 4.643310 2.470542 6.881045 1.409511 1.427724 0.000000 4.837166 4.074074 1.273472 5.713877 1.379953 3.227451 3.836464 2.485467 3.892290 5.153017 5.051213 3.543148 3.712052 5.952414 4.596973 5.694538 0.000000 6.089910 4.850163 2.458077 6.373494 2.459024 4.582058 4.864174 3.841728 4.553441 5.620933 5.985898 3.947382 4.827087 6.120537 4.600261 5.652743 1.524405 0.000000 1.484804 2.739057 6.543990 5.636816 4.840344 4.341886 4.780328 3.781622 6.115508 6.540913 4.453176 7.209295 2.433580 7.886568 8.432695 8.726932 6.117174 7.236842 0.000000 2.597335 3.902202 4.050463 4.132166 3.452668 1.104547 2.167181 2.169025 3.483964 4.458654 2.817325 4.294993 2.760122 5.810698 5.658902 6.293611 4.184997 5.604724 3.928483 0.000000 3.902047 4.453082 2.611982 4.412221 2.791447 1.104194 2.157835 2.154160 2.813457 4.158262 3.441754 3.041910 3.474501 5.293013 4.434496 5.380632 2.970648 4.342630 5.340770 1.782269 0.000000 2.635889 3.190722 2.648589 5.622542 2.104293 2.163914 3.495779 1.107949 4.466838 5.667748 4.432183 4.825472 2.156352 6.889309 6.189371 7.089354 2.697364 4.150376 4.045570 2.441677 2.394086 0.000000 3.266451 3.765173 6.098449 2.174049 4.596537 3.013828 2.250054 3.754884 3.354259 3.311393 1.089109 4.742271 3.344123 4.653932 5.737846 5.702620 5.702533 6.732968 3.734327 2.867558 3.988344 4.598273 0.000000 5.619473 5.278429 7.244934 1.017252 5.759865 4.683785 3.265983 5.485432 3.268345 2.155471 2.157605 4.550243 5.274140 2.917947 4.934401 4.280693 6.669657 7.270139 5.990241 4.951191 5.393267 6.504496 2.553881 0.000000 3.835361 2.266057 3.242120 4.730131 1.024019 3.203611 3.365820 2.129866 3.672465 4.526359 4.107583 3.973610 2.459632 5.449910 4.973360 5.620471 2.105981 2.624705 4.788825 4.080640 3.638383 2.911977 4.605401 5.529117 0.000000 5.933078 5.564402 2.864240 4.475620 3.329532 3.154371 2.981869 3.788749 2.192071 3.466574 4.255609 1.096164 5.056149 3.983026 2.180811 3.465110 2.884366 3.424869 7.256629 4.131326 2.556206 4.311224 5.221324 5.455004 3.873880 0.000000 7.760547 6.955513 7.560402 2.902481 6.521589 5.995978 4.530554 6.792684 3.499085 2.197297 4.223597 3.982913 7.041569 1.095971 3.467735 2.184858 6.965195 7.082242 8.399329 6.632616 6.287366 7.814360 5.075986 2.878851 6.277105 5.078944 0.000000 8.129796 7.374005 5.051478 5.270781 5.355077 5.465692 4.789216 6.083889 3.432066 3.893761 5.692001 2.170477 7.149180 3.452370 1.095799 2.182085 4.851890 4.647006 9.315555 6.423376 5.006186 6.731866 6.774679 6.025446 5.559495 2.508863 4.358036 0.000000 8.853468 7.929746 7.041018 4.698582 6.640668 6.532334 5.354021 7.254321 3.929481 3.409871 5.680905 3.453137 7.930194 2.169183 2.185138 1.095827 6.577853 6.358357 9.774920 7.384151 6.427246 8.135914 6.720878 5.074513 6.545560 4.357189 2.510472 2.498646 0.000000 6.667318 5.446846 2.893320 6.105656 3.052359 4.777337 4.799929 4.370346 4.168146 5.154965 5.926615 3.314989 5.413870 5.444035 3.711336 4.792743 2.156057 1.105480 7.838681 5.858600 4.450537 4.808566 6.799665 6.993204 3.186264 2.886700 6.410448 3.635996 5.410695 0.000000 6.804748 5.677337 2.671621 7.437548 3.286869 5.365608 5.820033 4.565774 5.538743 6.662075 6.998083 4.812651 5.603281 7.125698 5.408857 6.548265 2.152310 1.101823 7.972744 6.330517 4.996613 4.641795 7.718314 8.350196 3.552665 4.139049 8.102287 5.281240 7.188939 1.782917 0.000000 6.056994 4.452100 3.354071 6.390017 2.592340 4.981965 5.126744 4.050871 4.869523 5.747504 6.063494 4.480894 4.710526 6.230104 5.058587 5.900689 2.205576 1.103657 7.031377 5.985592 4.969506 4.482879 6.749396 7.201704 2.327895 4.177438 7.094309 5.215006 6.578752 1.790516 1.799950 0.000000 2.059081 3.801625 7.161346 6.163564 5.677459 4.797785 5.315570 4.462935 6.723463 7.145119 4.932024 7.845390 3.308795 8.522963 9.102189 9.398691 6.888931 8.109085 1.098520 4.149272 5.746083 4.577067 4.083537 6.470704 5.745176 7.867837 9.018048 9.994436 10.460876 8.695948 8.813812 7.989700 0.000000 2.130535 2.770299 6.762963 6.463372 5.017080 5.018377 5.544469 4.143485 6.807502 7.282622 5.331031 7.805334 2.747200 8.586031 9.018280 9.361744 6.265357 7.280239 1.102686 4.725417 5.958353 4.291353 4.706977 6.828900 4.879484 7.788672 9.113640 9.850674 10.392309 7.996202 7.935193 6.972962 1.815780 0.000000 2.134789 2.679447 6.943202 5.034725 5.031487 4.541039 4.621990 4.126419 5.864509 6.056658 4.022571 7.066505 2.707778 7.346910 8.183541 8.304232 6.380729 7.382805 1.102870 4.239984 5.617720 4.639905 3.245760 5.246048 4.810122 7.277805 7.744621 9.129924 9.315058 7.883288 8.220344 7.091481 1.819441 1.797278 0.000000 0.4946807 0.2998334 0.2126895 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9720 LenP2D= 31621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.36D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.762901667255 -876.692520925212 0.070380742042 -877.036349949777 -0.343829024565 -877.008411152375 0.027938797402 -877.133678266891 -0.125267114516 -877.161802843915 -0.028124577024 -877.163052407591 -0.001249563676 -877.163255707421 -0.000203299830 -877.163282636275 -0.000026928854 -877.163285418030 -0.000002781755 -877.163405322069 -0.000119904039 -877.163405621021 -0.000000298952 -877.163405619771 0.000000001251 -877.163405792044 -0.000000172273 -877.163405804938 -0.000000012894 -877.163405805576 -0.000000000638 -877.163405805606 -0.000000000030 -877.163405805608 -0.000000000002 -877.163405806 18 8.742310906793e+02 -4.928754540068e+03 1.736837902428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97671954e-01 2.10530494e+00 7.07418801e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002015536 -0.005880237 -0.023889991 0.001861805 0.007939680 0.040126182 0.024583900 -0.010613455 -0.050024957 -0.017159999 0.026077811 0.012750166 0.002942115 -0.001417525 0.005829319 0.006805889 0.002415555 -0.018912315 0.019467179 -0.007830171 -0.006199042 0.005327643 0.001045781 -0.013542650 0.003638536 -0.022284974 -0.005166379 -0.020944468 0.012234022 0.011429370 0.010827172 0.007810498 -0.002166336 0.000673841 -0.008114257 -0.002319138 -0.016675644 -0.024157505 -0.017572332 -0.005164847 0.004274670 0.002830821 0.011712228 -0.016110764 -0.008366339 -0.015171396 0.012644823 0.009159213 -0.018764954 0.015315454 0.040917359 -0.006737511 -0.004338609 0.003015748 0.012010674 0.019350747 0.007578466 0.005893393 0.001976770 -0.002003799 0.001853128 -0.007074673 -0.000448903 0.002931204 -0.003531709 -0.007466385 0.005143048 0.001439640 -0.002717490 -0.002617535 0.005345739 0.002063046 -0.001013136 0.002233084 0.004475826 0.004532420 -0.004431950 -0.002922976 -0.004621924 0.005284453 0.002979642 -0.002209708 -0.005475666 -0.000464451 -0.005629626 -0.000636884 0.002198681 0.000473251 -0.004286566 -0.001252041 0.002945487 -0.002781454 0.006856756 -0.005558404 0.001764210 0.005784029 0.000708064 -0.000101927 -0.006749835 0.002409160 -0.000560105 0.007008316 -0.002455447 0.002475493 0.007182420 0.050024957 0.012009141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.181794701767 -877.181808423571 -0.000013721804 -877.181808256584 0.000000166987 -877.181808458722 -0.000000202138 -877.181808462535 -0.000000003813 -877.181808464944 -0.000000002409 -877.181808465023 -0.000000000079 -877.181808465018 0.000000000005 -877.181808465 8 8.729787785577e+02 -4.907162876478e+03 1.726990027162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.824337 -18.777746 -18.723253 -14.043390 -14.021800 -10.042781 -9.995676 -9.964380 -9.961329 -9.935729 -9.931888 -9.905592 -9.903917 -9.900289 -9.900013 -9.898342 -9.895445 -9.894716 -9.893315 -1.026059 -0.948479 -0.936953 -0.896323 -0.843881 -0.759230 -0.736085 -0.707475 -0.672855 -0.664709 -0.658832 -0.641710 -0.604886 -0.562309 -0.538671 -0.531805 -0.527978 -0.499324 -0.483629 -0.473581 -0.447772 -0.433559 -0.431237 -0.419952 -0.416385 -0.414207 -0.401527 -0.391389 -0.387421 -0.379073 -0.377376 -0.368716 -0.366844 -0.351886 -0.344388 -0.338881 -0.332406 -0.327122 -0.316337 -0.306754 -0.300060 -0.292217 -0.290048 -0.273793 -0.246983 -0.240709 -0.215558 -0.198651 -0.194635 -0.177603 -0.061906 -0.042144 -0.016305 -0.007935 0.021271 0.025313 0.048778 0.064963 0.077135 0.101880 0.106703 0.113051 0.117368 0.122938 0.127475 0.137626 0.139959 0.141584 0.147409 0.152202 0.155980 0.160646 0.166101 0.168519 0.171684 0.179044 0.188681 0.196770 0.202338 0.210637 0.217260 0.224348 0.229541 0.233991 0.239817 0.245264 0.250892 0.259542 0.272322 0.275450 0.280148 0.286660 0.296125 0.303433 0.311829 0.322047 0.327453 0.334291 0.340895 0.347877 0.354414 0.361374 0.371617 0.374011 0.379644 0.386936 0.389754 0.392392 0.402975 0.404730 0.412678 0.424368 0.430885 0.444453 0.452741 0.461200 0.466218 0.476530 0.480561 0.500879 0.514543 0.517202 0.530295 0.540186 0.546942 0.559707 0.583830 0.595838 0.605776 0.609237 0.625576 0.629060 0.648511 0.662193 0.677069 0.690655 0.705238 0.716988 0.739220 0.751255 0.770374 0.779136 0.801680 0.821839 0.824866 0.830648 0.839313 0.849664 0.869780 0.878429 0.887763 0.917843 0.936232 0.944317 0.956871 0.967546 0.992587 1.014982 1.023436 1.032825 1.049090 1.069277 1.079208 1.084338 1.103240 1.111697 1.126686 1.143121 1.153078 1.173739 1.176236 1.211962 1.234328 1.249177 1.280926 1.329927 1.334379 1.397617 1.465347 1.480833 1.525561 1.671756 1.719407 1.732123 22.302000 22.409028 22.436277 22.493757 22.516871 22.581108 22.585692 22.613010 22.622540 22.652507 22.674164 22.692897 22.758136 22.802780 31.497275 31.501043 41.503937 41.531322 41.576335 29.115808 29.116944 29.117744 22.045349 22.044924 15.956046 15.958651 15.958414 15.957895 15.954100 15.955556 15.956425 15.955422 15.954714 15.952282 15.956720 15.954610 15.955067 15.956232 2.486636 2.774306 2.457714 1.823487 2.134099 1.557506 1.576611 1.641207 1.594522 1.670422 1.571081 1.629144 1.551702 1.492417 1.592959 1.595798 1.721327 1.424797 1.376479 1.573760 1.318578 1.471596 1.791572 1.298977 1.393994 1.645750 1.415358 1.168517 1.373918 1.358354 1.231752 1.298837 1.306417 1.403632 1.385233 1.515220 1.940297 1.541060 2.107422 1.453198 1.549273 1.174245 1.408005 2.296928 2.184755 1.392869 1.967595 1.284716 2.349508 1.392937 2.255493 1.455906 2.075845 1.590211 1.553265 1.988190 1.210922 1.416163 1.210238 1.259616 1.350858 1.330320 1.330606 1.458593 1.450582 1.556809 1.522794 1.301508 1.317992 1.187128 1.332298 1.273532 1.544423 1.281517 1.444580 1.493168 1.463958 1.495099 1.887834 1.080526 1.184508 1.411211 1.532500 1.366390 1.705463 1.372404 1.468104 1.431542 1.824415 1.327460 1.481648 1.666156 1.569173 1.553575 1.740070 1.999962 1.762445 1.945722 1.756318 1.948893 1.532909 1.796349 1.899183 1.776327 2.215320 1.962160 1.908676 1.805809 2.162822 1.868106 2.019716 2.155738 1.841760 1.953999 2.096408 2.286972 2.544552 1.962416 2.054543 2.612954 2.364993 2.384470 2.534862 1.960557 2.150518 1.899945 1.916647 2.233483 2.433375 2.054223 2.366865 3.083677 2.312141 2.243303 2.275642 2.512185 2.720280 2.676557 2.539286 2.344750 2.609241 2.425535 2.641399 2.690477 2.618828 2.916916 2.560997 2.865988 2.754476 2.840203 2.802985 2.905036 2.813807 2.967212 2.879903 2.899328 2.877254 2.935589 2.663791 2.553325 2.804095 2.870188 2.651814 2.661177 2.815204 2.778924 2.763322 2.778696 2.744955 2.825060 2.825167 2.923537 2.690825 2.699464 2.872446 2.841715 3.334866 2.836225 3.597138 3.216610 3.573818 5.123992 5.236702 5.265708 57.410675 57.406618 57.405239 57.390917 57.406120 57.410921 57.403014 57.396933 57.386020 57.400115 57.393149 57.398304 57.393214 57.381778 80.073095 80.073390 105.847324 105.841016 105.844763 8.729787785577D+02 PT10926.100S 2017-07-27T02:21:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.234168 -0.220870 -0.240720 -0.379427 -0.367961 -0.578428 0.393397 -0.155840 0.101691 0.222204 -0.433743 -0.405155 0.188296 -0.369247 -0.270188 -0.220028 0.210055 -0.804694 -0.521346 0.239174 0.252979 0.287756 0.268318 0.304589 0.337679 0.246906 0.230942 0.230900 0.228282 0.254518 0.247556 0.233263 0.239686 0.247300 0.236326 0.00000 -10.04278 -9.99568 -9.96438 -9.96133 -9.93573 -9.93189 -9.90559 -9.90392 -9.90029 -9.90001 -9.89834 -9.89544 -9.89472 -9.89332 -1.02606 -0.94848 -0.93695 -0.89632 -0.84388 -0.75923 -0.73609 -0.70748 -0.67285 -0.66471 -0.65883 -0.64171 -0.60489 -0.56231 -0.53867 -0.53181 -0.52798 -0.49932 -0.48363 -0.47358 -0.44777 -0.43356 -0.43124 -0.41995 -0.41638 -0.41421 -0.40153 -0.39139 -0.38742 -0.37907 -0.37738 -0.36872 -0.36684 -0.35189 -0.34439 -0.33888 -0.33241 -0.32712 -0.31634 -0.30675 -0.30006 -0.29222 -0.29005 -0.27379 -0.24698 -0.24071 -0.21556 -0.19865 -0.19464 -0.17760 -0.06191 -0.04214 -0.01630 -0.00794 0.02127 0.02531 0.04878 0.06496 0.07714 0.10188 0.10670 0.11305 0.11737 0.12294 0.12747 0.13763 0.13996 0.14158 0.14741 0.15220 0.15598 0.16065 0.16610 0.16852 0.17168 0.17904 0.18868 0.19677 0.20234 0.21064 0.21726 0.22435 0.22954 0.23399 0.23982 0.24526 0.25089 0.25954 0.27232 0.27545 0.28015 0.28666 0.29613 0.30343 0.31183 0.32205 0.32745 0.33429 0.34089 0.34788 0.35441 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85927 0.95163 0.89434 1.16984 1.05777 1.18879 0.37088 0.24193 0.39487 1.13253 0.85915 0.97549 0.86071 1.10406 1.22035 1.05193 0.40668 0.42366 0.21071 1.13251 0.85921 0.96930 0.86865 1.06889 1.26370 1.04756 0.40504 0.43090 0.24510 1.15912 0.83116 0.82551 0.72625 0.99988 0.99716 1.12516 0.16948 0.17281 0.40626 1.15916 0.83113 0.82534 0.70949 1.14275 0.98066 0.99284 0.42551 0.13842 0.18482 1.17424 0.81414 0.71910 0.70756 0.86600 0.93611 0.87938 0.10794 0.23248 0.15088 1.17428 0.81399 0.74307 0.38561 0.88774 0.88698 0.84391 -0.14329 -0.13620 0.14080 1.17434 0.81405 0.73400 0.60176 0.89848 0.83738 0.86760 0.11728 0.05932 0.01848 1.17431 0.81381 0.74910 0.49287 0.88615 0.91454 0.82201 -0.04898 -0.05198 0.15637 1.17433 0.81395 0.75946 0.31144 0.92215 0.81962 0.85147 -0.06273 0.01847 0.15938 1.17435 0.81415 0.75126 0.52518 0.81947 0.95038 0.82776 0.15079 0.16940 0.23319 1.17436 0.81400 0.75040 0.56459 0.90775 0.91302 0.79597 0.10127 0.13061 0.24086 1.17465 0.81384 0.80438 0.28311 0.75357 0.82470 0.85239 0.14871 0.09434 0.06389 1.17433 0.81416 0.74588 0.52882 0.89117 0.92042 0.81941 0.09435 0.12234 0.24087 1.17439 0.81415 0.75081 0.53050 0.89324 0.91779 0.79779 0.03292 0.15623 0.20790 1.17441 0.81419 0.75362 0.52723 0.91156 0.89439 0.79527 0.14557 -0.01445 0.21579 1.17458 0.81418 0.79576 0.23444 0.74978 0.84548 0.87501 0.14651 0.09029 0.02898 1.17419 0.81431 0.72567 0.71898 0.92759 0.91883 0.89239 0.22415 0.21175 0.17195 1.17437 0.81431 0.75202 0.67628 0.91158 0.78976 0.92716 0.16934 0.12208 0.16490 0.51052 0.25008 0.50810 0.22193 0.50482 0.20554 0.51482 0.22241 0.49419 0.20220 0.48401 0.17538 0.51403 0.22807 0.51502 0.25886 0.51632 0.25995 0.51621 0.26293 0.50341 0.23898 0.50470 0.24359 0.50972 0.27230 0.51264 0.24970 0.50967 0.24289 0.50955 0.24946 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.261723 -0.245288 -0.290866 -0.412789 -0.390132 -0.587823 0.403103 -0.122685 0.091792 0.232457 -0.415943 -0.392848 0.186440 -0.351753 -0.275731 -0.217588 0.244990 -0.779800 -0.501808 0.239394 0.269967 0.289637 0.262769 0.303608 0.340613 0.257906 0.226121 0.223733 0.220852 0.257608 0.251716 0.217979 0.237657 0.247440 0.240994 0.00000 1.84270492e-01 1.94751518e+00 8.72158629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4684 4.9501 2.2168 5.4440 -99.8015 -97.0670 -118.6317 7.2973 -3.6751 -6.0266 5.3652 8.0998 -13.4650 7.2973 -3.6751 -6.0266 21.6953 85.7882 -7.3840 -8.6168 46.8277 18.4048 -2.7106 0.3879 39.3279 -19.6719 -3614.8316 -2177.7074 -563.1628 -5.7219 -93.6104 -79.2480 -46.9836 -38.3931 -5.5043 -872.8936 -813.6008 -516.3825 37.0951 11.9232 -64.2522 0 -877.1818085 8.84E-9 9.177E-6 3.9888936,6.0219842,-10.0108777,5.4253933,-2.7323099,-4.4806404 C01 [X(C14H16N2O3)] 0.1842705 1.9475152 0.8721586 @ -0.000024628 0.000004572 0.000018363 -0.000000126 0.000000045 0.000010738 0.000002710 -0.000011163 -0.000026427 0.000012488 0.000001743 0.000003637 -0.000000991 -0.000025004 -0.000020474 0.000004001 0.000009846 0.000000016 -0.000012744 -0.000011848 -0.000009012 0.000001023 -0.000011174 0.000009710 0.000008349 0.000002943 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244.1613999999999 AuxInfo=1/0/N:18,19,15,16,12,14,6,11,17,7,9,10,8,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:35OO1O1NNCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s1s2s8;s10;s12;s14s15;s3s5;s17;s1;s6;s6;s8;s11;s4;s5;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000102337 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:18,19,15,16,12,14,6,11,17,7,9,10,8,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:35OO1O1NNCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s1s2s8;s10;s12;s14s15;s3s5;s17;s1;s6;s6;s8;s11;s4;s5;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21512.inp" -scrdir="/scratch/" chk=000102337-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 000102337 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000043 0.084329 0.029276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.208083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.0122440038 222 520 222 69 69 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 35 35 35 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 0 244.1613999999999 AuxInfo=1/0/N:18,19,15,16,12,14,6,11,17,7,9,10,8,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:35OO1O1NNCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s1s2s8;s10;s12;s14s15;s3s5;s17;s1;s6;s6;s8;s11;s4;s5;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327519 0.000000 5.140647 4.918020 0.000000 5.042102 4.722268 6.245150 0.000000 3.646752 2.719238 2.317831 4.863246 0.000000 2.961675 3.554785 3.238671 3.752499 2.546376 0.000000 3.677292 3.741482 4.143008 2.289900 3.075902 1.506511 0.000000 2.405688 2.474385 2.824726 4.608794 1.464561 1.574473 2.591842 0.000000 5.040028 4.648128 4.272379 2.283821 3.486032 2.646099 1.455265 3.563039 0.000000 5.721376 5.171644 5.667528 1.400064 4.597410 3.800366 2.336000 4.671229 1.440295 0.000000 3.727601 3.829335 5.475474 1.403117 4.077737 2.598006 1.396502 3.487153 2.284316 2.285182 0.000000 6.007703 5.495013 3.788310 3.621122 3.661666 3.336894 2.643151 4.092509 1.421591 2.465149 3.690737 0.000000 1.388309 1.254125 4.272542 4.593985 2.409416 2.564558 3.138208 1.526449 4.280447 5.031869 3.438161 5.122968 0.000000 7.096477 6.336539 6.496022 2.554808 5.596321 5.092145 3.689451 5.903287 2.501055 1.413013 3.671945 2.886961 6.320051 0.000000 7.309345 6.583270 4.909933 4.176109 4.827416 4.724623 3.855530 5.429528 2.436232 2.798238 4.650091 1.407930 6.370768 2.471626 0.000000 7.776797 6.945595 6.153793 3.766567 5.669551 5.444582 4.259787 6.198643 2.833869 2.411179 4.643310 2.470543 6.881045 1.409511 1.427724 0.000000 4.837166 4.074075 1.273472 5.713878 1.379953 3.227451 3.836464 2.485467 3.892290 5.153017 5.051214 3.543148 3.712052 5.952413 4.596973 5.694538 0.000000 6.089911 4.850163 2.458076 6.373494 2.459024 4.582058 4.864175 3.841728 4.553441 5.620932 5.985898 3.947382 4.827087 6.120537 4.600261 5.652743 1.524406 0.000000 1.484804 2.739057 6.543990 5.636816 4.840345 4.341886 4.780329 3.781622 6.115508 6.540913 4.453177 7.209295 2.433580 7.886568 8.432695 8.726932 6.117175 7.236842 0.000000 2.597335 3.902202 4.050463 4.132166 3.452668 1.104548 2.167181 2.169025 3.483964 4.458654 2.817326 4.294994 2.760122 5.810698 5.658902 6.293612 4.184997 5.604724 3.928483 0.000000 3.902047 4.453083 2.611981 4.412222 2.791446 1.104194 2.157837 2.154160 2.813457 4.158262 3.441755 3.041910 3.474501 5.293013 4.434496 5.380633 2.970648 4.342630 5.340770 1.782269 0.000000 2.635889 3.190723 2.648588 5.622543 2.104292 2.163913 3.495779 1.107950 4.466838 5.667747 4.432184 4.825471 2.156353 6.889308 6.189371 7.089355 2.697364 4.150376 4.045570 2.441676 2.394085 0.000000 3.266451 3.765174 6.098449 2.174049 4.596537 3.013828 2.250053 3.754884 3.354258 3.311393 1.089109 4.742271 3.344123 4.653932 5.737846 5.702620 5.702533 6.732968 3.734328 2.867559 3.988345 4.598273 0.000000 5.619473 5.278429 7.244934 1.017252 5.759865 4.683785 3.265982 5.485432 3.268345 2.155471 2.157604 4.550244 5.274139 2.917947 4.934401 4.280693 6.669657 7.270139 5.990241 4.951191 5.393267 6.504496 2.553881 0.000000 3.835361 2.266058 3.242119 4.730132 1.024019 3.203611 3.365820 2.129866 3.672465 4.526359 4.107584 3.973610 2.459632 5.449910 4.973360 5.620472 2.105981 2.624705 4.788825 4.080640 3.638383 2.911976 4.605401 5.529117 0.000000 5.933078 5.564403 2.864241 4.475621 3.329531 3.154371 2.981869 3.788749 2.192071 3.466573 4.255609 1.096163 5.056149 3.983025 2.180810 3.465110 2.884365 3.424869 7.256629 4.131327 2.556206 4.311224 5.221323 5.455003 3.873880 0.000000 7.760546 6.955513 7.560401 2.902481 6.521589 5.995978 4.530553 6.792683 3.499085 2.197297 4.223596 3.982913 7.041569 1.095971 3.467735 2.184857 6.965194 7.082241 8.399329 6.632617 6.287366 7.814359 5.075986 2.878851 6.277105 5.078943 0.000000 8.129797 7.374006 5.051479 5.270782 5.355077 5.465692 4.789217 6.083889 3.432067 3.893761 5.692001 2.170477 7.149180 3.452369 1.095799 2.182085 4.851890 4.647006 9.315556 6.423377 5.006187 6.731866 6.774679 6.025446 5.559496 2.508862 4.358035 0.000000 8.853467 7.929746 7.041018 4.698582 6.640667 6.532333 5.354020 7.254320 3.929481 3.409871 5.680904 3.453137 7.930194 2.169182 2.185138 1.095826 6.577852 6.358356 9.774920 7.384151 6.427246 8.135913 6.720877 5.074513 6.545560 4.357188 2.510472 2.498645 0.000000 6.667319 5.446846 2.893320 6.105657 3.052359 4.777337 4.799929 4.370346 4.168146 5.154965 5.926615 3.314989 5.413870 5.444035 3.711336 4.792744 2.156057 1.105480 7.838681 5.858600 4.450537 4.808565 6.799665 6.993204 3.186265 2.886700 6.410448 3.635996 5.410694 0.000000 6.804749 5.677337 2.671620 7.437548 3.286868 5.365608 5.820033 4.565773 5.538743 6.662074 6.998083 4.812650 5.603281 7.125697 5.408856 6.548265 2.152310 1.101823 7.972744 6.330517 4.996612 4.641795 7.718314 8.350196 3.552664 4.139049 8.102286 5.281240 7.188938 1.782916 0.000000 6.056996 4.452101 3.354071 6.390017 2.592341 4.981966 5.126745 4.050872 4.869524 5.747504 6.063495 4.480894 4.710527 6.230104 5.058587 5.900689 2.205577 1.103657 7.031378 5.985593 4.969507 4.482879 6.749396 7.201704 2.327896 4.177439 7.094309 5.215006 6.578751 1.790517 1.799950 0.000000 2.059081 3.801625 7.161346 6.163564 5.677460 4.797786 5.315571 4.462936 6.723463 7.145119 4.932024 7.845390 3.308796 8.522963 9.102189 9.398691 6.888932 8.109085 1.098519 4.149272 5.746084 4.577068 4.083538 6.470704 5.745176 7.867837 9.018048 9.994436 10.460876 8.695949 8.813812 7.989701 0.000000 2.130536 2.770299 6.762963 6.463372 5.017080 5.018378 5.544469 4.143486 6.807502 7.282621 5.331032 7.805335 2.747201 8.586031 9.018280 9.361745 6.265357 7.280239 1.102686 4.725417 5.958353 4.291353 4.706978 6.828900 4.879484 7.788672 9.113639 9.850675 10.392308 7.996202 7.935193 6.972962 1.815780 0.000000 2.134789 2.679446 6.943202 5.034725 5.031487 4.541039 4.621990 4.126420 5.864509 6.056657 4.022572 7.066505 2.707777 7.346910 8.183541 8.304232 6.380729 7.382805 1.102870 4.239984 5.617721 4.639905 3.245761 5.246048 4.810121 7.277805 7.744620 9.129924 9.315058 7.883288 8.220343 7.091482 1.819441 1.797277 0.000000 C14H16N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:18,19,15,16,12,14,6,11,17,7,9,10,8,13,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:35OO1O1NNCC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s4s9;s4s7;s9;s1s2s8;s10;s12;s14s15;s3s5;s17;s1;s6;s6;s8;s11;s4;s5;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4946806 0.2998334 0.2126895 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= 10731 NPrTT= 55062 LenC2= 9720 LenP2D= 31621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.36D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.798684666169 -876.534593339181 0.264091326988 -876.965854464500 -0.431261125319 -877.049005499470 -0.083151034970 -877.157368004977 -0.108362505507 -877.178608972437 -0.021240967460 -877.181138412686 -0.002529440249 -877.181583384109 -0.000444971423 -877.181653453601 -0.000070069492 -877.181663268948 -0.000009815347 -877.181795346368 -0.000132077419 -877.181795543024 -0.000000196656 -877.181795699246 -0.000000156222 -877.181795871189 -0.000000171944 -877.181795913472 -0.000000042282 -877.181795915781 -0.000000002310 -877.181795915853 -0.000000000072 -877.181795915889 -0.000000000036 -877.181795915868 0.000000000021 -877.181795916 19 8.729788637564e+02 -4.907162962643e+03 1.726990058967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.49D+02 1.09D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.11D+02 4.02D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.48D-01 6.72D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.19D-04 1.17D-03. 78 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.96D-08 1.64D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.99D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 9.38D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 508 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.161 25.995 179.285 19.867 -12.223 121.076 349.591 66.715 347.155 49.771 -55.213 249.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2741.300S 2017-07-27T02:33:37.000+02:00 -18.82433 -18.77773 -18.72324 -14.04340 -14.02179 -10.04276 -9.99567 -9.96438 -9.96131 -9.93574 -9.93190 -9.90558 -9.90392 -9.90029 -9.90002 -9.89835 -9.89546 -9.89471 -9.89333 -1.02605 -0.94847 -0.93695 -0.89633 -0.84387 -0.75924 -0.73608 -0.70748 -0.67285 -0.66471 -0.65883 -0.64171 -0.60488 -0.56231 -0.53867 -0.53181 -0.52797 -0.49933 -0.48364 -0.47358 -0.44776 -0.43356 -0.43123 -0.41996 -0.41638 -0.41420 -0.40152 -0.39139 -0.38742 -0.37907 -0.37738 -0.36872 -0.36685 -0.35188 -0.34438 -0.33888 -0.33240 -0.32712 -0.31633 -0.30676 -0.30006 -0.29223 -0.29005 -0.27379 -0.24698 -0.24071 -0.21555 -0.19865 -0.19463 -0.17761 -0.06189 -0.04215 -0.01630 -0.00795 0.02125 0.02532 0.04877 0.06498 0.07715 0.10186 0.10671 0.11305 0.11738 0.12293 0.12748 0.13763 0.13996 0.14160 0.14740 0.15221 0.15598 0.16065 0.16610 0.16851 0.17169 0.17906 0.18869 0.19676 0.20234 0.21065 0.21722 0.22435 0.22956 0.23399 0.23983 0.24527 0.25083 0.25954 0.27230 0.27544 0.28015 0.28666 0.29607 0.30344 0.31182 0.32207 0.32744 0.33425 0.34087 0.34788 0.35436 0.36137 0.37160 0.37401 0.37958 0.38694 0.38973 0.39236 0.40297 0.40472 0.41261 0.42441 0.43083 0.44447 0.45272 0.46119 0.46625 0.47655 0.48058 0.50089 0.51456 0.51720 0.53031 0.54020 0.54691 0.55973 0.58382 0.59586 0.60581 0.60924 0.62558 0.62906 0.64853 0.66220 0.67708 0.69068 0.70524 0.71699 0.73922 0.75126 0.77040 0.77912 0.80168 0.82188 0.82486 0.83066 0.83938 0.84971 0.86980 0.87844 0.88776 0.91784 0.93622 0.94432 0.95687 0.96754 0.99260 1.01496 1.02342 1.03284 1.04910 1.06928 1.07923 1.08435 1.10323 1.11171 1.12667 1.14313 1.15306 1.17375 1.17622 1.21192 1.23434 1.24917 1.28090 1.32988 1.33438 1.39761 1.46528 1.48081 1.52555 1.67179 1.71944 1.73215 22.30200 22.40903 22.43629 22.49375 22.51686 22.58110 22.58568 22.61302 22.62255 22.65251 22.67417 22.69289 22.75813 22.80277 31.49727 31.50104 41.50395 41.53133 41.57635 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.261821 -0.245448 -0.290887 -0.412633 -0.390094 -0.587516 0.402970 -0.122734 0.091880 0.232236 -0.415891 -0.392821 0.186798 -0.351859 -0.275749 -0.217545 0.244941 -0.779799 -0.501868 0.239295 0.269917 0.289595 0.262737 0.303608 0.340581 0.257963 0.226139 0.223763 0.220835 0.257600 0.251706 0.217981 0.237671 0.247447 0.241000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C C C C C C C -0.261821 -0.245448 -0.290887 -0.109025 -0.049514 -0.078303 0.402970 0.166860 0.091880 0.232236 -0.153154 -0.134858 0.186798 -0.125720 -0.051985 0.003291 0.244941 -0.052511 0.224250 0.00000 -6.16099179e-01 -1.85182792e+00 8.82896263e-01 2.05160993e+02 2.59947307e+01 1.79284782e+02 1.98667899e+01 -1.22233535e+01 1.21076370e+02 -9.1127 -3.9103 0.0001 0.0005 0.0009 4.5715 16.3280 40.1331 50.2313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9814 40.1214 50.1939 56.7330 77.8657 90.8176 100.8591 110.3589 116.2916 131.1925 164.7007 197.6586 217.4902 236.8289 279.6059 305.8729 329.2173 347.4027 426.2514 452.6928 459.4325 493.4235 510.0444 543.2527 555.6431 574.4064 577.1877 600.9667 619.4272 633.8200 664.3635 692.2627 746.8424 750.9525 753.9052 775.8798 804.7593 830.9552 857.9916 866.1766 904.5491 925.6683 939.4325 950.6217 978.5175 988.1775 996.3347 1012.0505 1043.3695 1071.0496 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