Gaussian 09 GINC-KIMIK2074 CBGUSER 000176695 EM64L-G09RevD.01 15-Sep-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 284.1821999999998 0 1 AuxInfo=1/0/N:17,19,21,18,12,22,13,15,9,16,20,10,7,11,8,14,6,5,4,2,3,1/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:44OO1O1O1NN2CC3C3C3C3CC3C3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s6s8;s2s5;s7;s9;s1s3s7;s11;s6s13;s9;s10;s16;s4s15;s20;s1;s7;s12;s12;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12773.inp" -scrdir="/scratch/" chk=000176695.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 000176695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 14 14 12 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 15.9949146 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 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 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 15 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 14 22 11 14 20 7 8 11 10 16 12 14 23 9 10 13 17 18 15 24 25 26 16 27 20 28 29 19 30 31 32 33 34 35 36 37 38 21 39 40 41 42 43 44 1.3624 1.4314 1.2326 1.227 1.2297 1.4713 1.4483 1.4146 1.352 1.3519 1.5208 1.5214 1.0969 1.3647 1.3597 1.3905 1.4939 1.4946 1.5239 1.0953 1.0982 1.0909 1.3856 1.0855 1.5185 1.0928 1.0947 1.4923 1.0958 1.0926 1.0949 1.0938 1.096 1.0922 1.095 1.0946 1.0947 1.5079 1.0928 1.0936 1.0928 1.0932 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 10 5 5 5 12 12 14 5 5 9 8 8 13 6 6 8 2 2 5 7 7 7 24 24 25 9 9 16 1 1 3 11 11 11 20 20 28 6 6 13 9 9 9 30 30 31 10 10 10 33 33 34 16 16 16 36 36 37 4 4 15 20 20 20 39 39 40 1 1 1 42 42 43 1 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 8 11 11 16 12 14 23 14 23 23 9 10 10 13 17 17 8 18 18 5 15 15 24 25 26 25 26 26 16 27 27 3 7 7 20 28 29 28 29 29 13 19 19 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 21 21 39 40 41 40 41 41 42 43 44 43 44 44 115.7842 116.4715 122.1322 121.2528 116.3646 110.0539 112.0102 106.6145 110.3598 110.8752 106.8284 119.0793 119.3169 121.6039 117.8897 123.1469 118.9635 122.1937 115.4492 122.357 124.7027 119.7167 115.5658 113.2973 109.1277 114.9865 104.6408 109.6628 104.2137 117.9072 121.3534 120.7394 125.1054 112.2687 122.6246 117.1584 109.3139 108.5031 106.1096 106.0429 109.5102 124.041 116.5767 119.3823 111.4652 112.343 110.33 106.6738 106.9471 108.86 110.3278 110.387 112.5437 107.2009 109.3646 106.8202 111.0547 110.3511 110.3489 107.956 107.9495 109.1022 123.409 120.6189 115.9402 109.5718 109.7392 109.6147 108.9943 110.2136 108.6897 108.1127 110.2423 110.2345 108.7261 108.7239 110.7334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 22 22 14 14 14 8 8 8 11 11 11 7 7 11 11 7 7 8 8 16 16 10 10 5 5 5 14 14 14 23 23 23 5 5 12 12 23 23 5 5 10 10 5 5 9 9 8 8 17 17 8 8 8 13 13 13 6 6 6 8 8 8 2 2 2 5 5 5 9 9 27 27 11 11 28 28 29 29 6 6 6 13 13 13 4 4 4 15 15 15 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 14 14 22 22 22 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 21 21 21 21 21 21 3 7 42 43 44 12 14 23 12 14 23 9 10 9 10 2 15 2 15 8 18 13 19 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 13 17 13 17 6 18 6 18 16 27 16 27 30 31 32 30 31 32 33 34 35 33 34 35 20 28 29 20 28 29 6 19 6 19 4 21 4 21 4 21 36 37 38 36 37 38 39 40 41 39 40 41 0.0048 -179.5746 179.9965 61.2693 -61.2834 -0.2002 122.9644 -120.517 175.4934 -61.342 55.1766 85.733 -94.2399 -90.0013 90.0258 -0.0043 178.5896 175.486 -5.9201 -0.0015 179.9968 0.0029 -179.9764 64.6384 -179.2179 -62.5802 -59.4873 56.6563 173.2941 -177.6525 -61.5089 55.1289 176.0529 -3.5386 -60.9554 119.4531 59.6634 -119.928 -179.9798 0.0168 -0.0075 179.989 179.9763 -0.0219 0.0041 -179.9941 0.0084 -179.982 -179.9883 0.0213 -177.0249 -57.3589 64.3088 2.9716 122.6376 -115.6947 -108.0603 10.2415 129.4846 71.938 -169.7602 -50.517 -1.7956 118.885 -121.7437 179.5354 -59.7841 59.5872 -0.0064 179.9723 179.9841 -0.0372 4.0816 -177.9646 -118.2682 59.6856 125.3237 -56.7225 -0.0377 119.6403 -119.7062 179.982 -60.34 60.3135 115.4159 -4.2256 -123.5198 -62.5993 177.7593 58.465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 264 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= 15576 NPrTT= 79134 LenC2= 13900 LenP2D= 43857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.16D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00154 0.00326 0.00365 0.00417 0.00478 0.00516 0.00831 0.01024 0.01434 0.01578 0.01693 0.01721 0.01829 0.01987 0.02171 0.02220 0.02251 0.02269 0.02303 0.02634 0.02794 0.03173 0.04334 0.05181 0.05426 0.05505 0.05859 0.05906 0.06469 0.06712 0.06831 0.07005 0.07093 0.07226 0.07293 0.07360 0.07433 0.07557 0.09187 0.09425 0.10258 0.10753 0.13356 0.15344 0.15511 0.15850 0.15922 0.15947 0.15966 0.15984 0.15998 0.16002 0.16008 0.16016 0.16023 0.16045 0.16047 0.16078 0.16203 0.16246 0.16414 0.16531 0.18576 0.20000 0.22810 0.23072 0.23804 0.24527 0.24691 0.24846 0.24924 0.24996 0.25112 0.25366 0.25553 0.25759 0.26237 0.28242 0.28418 0.30245 0.30603 0.31065 0.31562 0.32135 0.33101 0.33206 0.33657 0.33850 0.33992 0.34037 0.34148 0.34176 0.34235 0.34244 0.34280 0.34294 0.34320 0.34335 0.34338 0.34357 0.34363 0.34429 0.34453 0.34509 0.34533 0.34624 0.34767 0.35169 0.35310 0.36243 0.38640 0.40218 0.42366 0.43782 0.46280 0.47316 0.48523 0.49866 0.50191 0.53212 0.55677 0.61162 0.87876 0.91438 0.91835 RFO step: Lambda=-4.73041617D-08. 1 2 3 0.00151283 0.00000198 0.00000000 0.00000183 0.00000010 0.00000010 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 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 2.62456 2.80249 2.40728 2.36374 2.38215 2.83195 2.74307 2.62826 2.59157 2.58524 2.91540 2.91318 2.08970 2.69574 2.69346 2.67027 2.85925 2.85785 2.90260 2.08415 2.08525 2.08322 2.67816 2.07068 2.91790 2.08679 2.07890 2.86272 2.08436 2.08598 2.09472 2.08095 2.09525 2.08342 2.07988 2.09019 2.09018 2.85997 2.09266 2.07954 2.09197 2.07627 2.08335 2.08453 2.01698 2.11112 2.00866 2.16118 2.08178 1.97335 1.92602 1.89136 1.90097 1.91948 1.84858 2.08788 2.10232 2.09297 2.04595 2.12438 2.11201 2.11897 2.02681 2.13688 2.10597 2.11038 2.06665 1.94586 1.89512 1.94349 1.89535 1.89414 1.88847 2.10150 2.09182 2.08986 2.15953 1.90891 2.21058 1.90651 1.86546 1.95227 1.91657 1.90427 1.91838 2.12462 2.03913 2.11943 1.93922 1.96100 1.91575 1.89344 1.88366 1.86782 1.90350 1.92146 1.97187 1.87233 1.92899 1.86293 1.91153 1.94225 1.94123 1.89896 1.89827 1.87038 2.10079 2.15026 2.03144 1.89151 1.93613 1.92395 1.93323 1.86392 1.91371 1.82916 1.91219 1.92760 1.94039 1.94386 1.90945 0.07723 3.12653 -3.10324 1.09659 -1.00789 0.09531 2.22918 -2.03721 -3.11542 -0.98155 1.03524 1.46726 -1.67079 -1.59894 1.54619 0.05195 -3.06889 3.12217 0.00133 0.01188 -3.09588 0.01518 -3.12884 1.06535 -3.13044 -1.05297 -1.08247 1.00492 3.08240 -3.10112 -1.01373 1.06375 2.50434 -0.73294 -1.60295 1.44296 0.46087 -2.77640 -3.10952 0.07588 0.02856 -3.06923 3.10376 -0.07382 -0.03428 3.07132 -0.00263 -3.13937 3.09548 -0.04125 -2.85055 -0.72552 1.35056 0.33649 2.46152 -1.74558 -0.41126 1.63862 -2.56374 2.76454 -1.46877 0.61206 -1.04375 1.02888 3.12938 2.07703 -2.13352 -0.03302 -0.01986 3.12427 3.11688 -0.02218 -1.64225 1.46067 2.60041 -0.57985 0.49680 -2.68346 0.00095 2.10125 -2.09784 3.14013 -1.04276 1.04134 2.18632 0.06039 -2.06273 -0.91540 -3.04133 1.11874 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00002 0.00001 0.00001 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0.00030 0.00007 0.00000 -0.00060 -0.00065 -0.00054 -0.00064 -0.00069 -0.00058 -0.00016 0.00004 -0.00008 0.00013 -0.00004 0.00023 -0.00004 0.00023 -0.00005 0.00022 -0.00052 -0.00056 -0.00055 -0.00071 -0.00075 -0.00075 0.00134 0.00119 0.00151 0.00106 0.00092 0.00123 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00005 0.00009 -0.00004 0.00003 0.00000 -0.00012 0.00008 0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00010 0.00003 0.00010 0.00000 0.00000 -0.00001 0.00004 -0.00006 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00002 -0.00005 0.00014 -0.00004 -0.00008 0.00004 0.00000 0.00008 -0.00010 0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00023 -0.00022 0.00000 -0.00006 0.00005 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00005 0.00005 -0.00009 -0.00005 0.00007 -0.00001 -0.00002 0.00003 0.00003 0.00006 -0.00011 0.00001 0.00006 -0.00006 0.00004 0.00011 -0.00004 0.00022 0.00016 -0.00047 0.00000 -0.00002 0.00003 -0.00004 0.00002 0.00001 0.00007 -0.00002 -0.00004 0.00029 -0.00004 -0.00023 0.00009 0.00011 -0.00021 0.00003 -0.00006 0.00005 -0.00006 0.00004 0.00000 0.00004 -0.00009 0.00231 0.00240 0.00240 -0.00037 -0.00040 -0.00035 -0.00014 -0.00017 -0.00012 -0.00084 -0.00083 -0.00109 -0.00108 0.00041 0.00079 0.00065 0.00103 0.00022 0.00011 0.00009 -0.00005 -0.00010 -0.00012 -0.00011 -0.00019 -0.00021 -0.00020 -0.00017 -0.00018 -0.00018 -0.00069 -0.00083 -0.00071 -0.00086 -0.00071 -0.00085 0.00017 0.00021 0.00016 0.00020 -0.00036 -0.00024 -0.00035 -0.00022 0.00014 0.00008 0.00011 0.00004 0.00076 0.00084 0.00073 0.00080 0.00088 0.00077 0.00399 0.00434 0.00378 0.00387 0.00423 0.00367 -0.00131 -0.00140 -0.00125 -0.00169 -0.00179 -0.00164 -0.00028 -0.00012 -0.00021 -0.00006 -0.00043 -0.00009 -0.00042 -0.00008 -0.00042 -0.00008 -0.00067 -0.00073 -0.00071 -0.00081 -0.00087 -0.00086 0.00206 0.00178 0.00223 0.00170 0.00142 0.00187 2.62463 2.80248 2.40727 2.36372 2.38212 2.83197 2.74307 2.62825 2.59151 2.58533 2.91536 2.91321 2.08970 2.69562 2.69354 2.67033 2.85923 2.85783 2.90258 2.08414 2.08525 2.08322 2.67810 2.07068 2.91793 2.08677 2.07891 2.86272 2.08436 2.08597 2.09471 2.08086 2.09528 2.08352 2.07988 2.09019 2.09017 2.86001 2.09260 2.07955 2.09202 2.07628 2.08336 2.08452 2.01700 2.11108 2.00870 2.16119 2.08176 1.97329 1.92617 1.89132 1.90089 1.91951 1.84858 2.08797 2.10222 2.09299 2.04594 2.12445 2.11195 2.11897 2.02704 2.13666 2.10597 2.11032 2.06670 1.94584 1.89515 1.94353 1.89534 1.89414 1.88845 2.10151 2.09181 2.08985 2.15952 1.90889 2.21059 1.90648 1.86551 1.95232 1.91649 1.90422 1.91845 2.12461 2.03911 2.11946 1.93925 1.96106 1.91564 1.89345 1.88372 1.86776 1.90355 1.92157 1.97183 1.87254 1.92914 1.86246 1.91153 1.94223 1.94126 1.89892 1.89829 1.87039 2.10086 2.15025 2.03140 1.89180 1.93609 1.92372 1.93332 1.86403 1.91350 1.82919 1.91213 1.92765 1.94033 1.94390 1.90945 0.07727 3.12644 -3.10093 1.09898 -1.00549 0.09494 2.22878 -2.03756 -3.11556 -0.98172 1.03512 1.46642 -1.67162 -1.60004 1.54511 0.05236 -3.06809 3.12281 0.00236 0.01210 -3.09577 0.01527 -3.12889 1.06525 -3.13056 -1.05308 -1.08266 1.00472 3.08220 -3.10129 -1.01391 1.06357 2.50365 -0.73377 -1.60366 1.44211 0.46016 -2.77726 -3.10934 0.07609 0.02871 -3.06904 3.10340 -0.07406 -0.03463 3.07110 -0.00249 -3.13929 3.09559 -0.04121 -2.84979 -0.72468 1.35130 0.33729 2.46240 -1.74481 -0.40728 1.64296 -2.55996 2.76841 -1.46454 0.61573 -1.04506 1.02748 3.12813 2.07534 -2.13531 -0.03466 -0.02014 3.12414 3.11667 -0.02224 -1.64268 1.46059 2.59999 -0.57993 0.49638 -2.68354 0.00028 2.10052 -2.09855 3.13931 -1.04363 1.04048 2.18838 0.06217 -2.06050 -0.91369 -3.03990 1.12061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.007712 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.214129e-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 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 15 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 14 22 11 14 20 7 8 11 10 16 12 14 23 9 10 13 17 18 15 24 25 26 16 27 20 28 29 19 30 31 32 33 34 35 36 37 38 21 39 40 41 42 43 44 1.3889 1.483 1.2739 1.2508 1.2606 1.4986 1.4516 1.3908 1.3714 1.368 1.5428 1.5416 1.1058 1.4265 1.4253 1.413 1.5131 1.5123 1.536 1.1029 1.1035 1.1024 1.4172 1.0958 1.5441 1.1043 1.1001 1.5149 1.103 1.1039 1.1085 1.1012 1.1088 1.1025 1.1006 1.1061 1.1061 1.5134 1.1074 1.1004 1.107 1.0987 1.1025 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 8 10 5 5 5 12 12 14 5 5 9 8 8 13 6 6 8 2 2 5 7 7 7 24 24 25 9 9 16 1 1 3 11 11 11 20 20 28 6 6 13 9 9 9 30 30 31 10 10 10 33 33 34 16 16 16 36 36 37 4 4 15 20 20 20 39 39 40 1 1 1 42 42 43 1 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 8 11 11 16 12 14 23 14 23 23 9 10 10 13 17 17 8 18 18 5 15 15 24 25 26 25 26 26 16 27 27 3 7 7 20 28 29 28 29 29 13 19 19 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 21 21 39 40 41 40 41 41 42 43 44 43 44 44 115.5644 120.958 115.0876 123.8262 119.2774 113.0645 110.353 108.3669 108.9173 109.9779 105.9159 119.6269 120.4543 119.9185 117.2244 121.718 121.009 121.4082 116.1277 122.4343 120.6631 120.9158 118.4102 111.4897 108.5826 111.3538 108.5958 108.5262 108.2016 120.4069 119.8527 119.7399 123.7318 109.3727 126.6567 109.2351 106.8832 111.8569 109.8116 109.1069 109.9149 121.7318 116.8336 121.4344 111.1091 112.3571 109.7644 108.4864 107.9257 107.0182 109.0626 110.0914 112.98 107.2764 110.5228 106.7381 109.5224 111.2829 111.2241 108.8022 108.7629 107.1651 120.3662 123.2011 116.3931 108.3754 110.9318 110.2345 110.7661 106.7946 109.6477 104.8031 109.5605 110.4433 111.176 111.3749 109.4032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 22 22 14 14 14 8 8 8 11 11 11 7 7 11 11 7 7 8 8 16 16 10 10 5 5 5 14 14 14 23 23 23 5 5 12 12 23 23 5 5 10 10 5 5 9 9 8 8 17 17 8 8 8 13 13 13 6 6 6 8 8 8 2 2 2 5 5 5 9 9 27 27 11 11 28 28 29 29 6 6 6 13 13 13 4 4 4 15 15 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 14 14 22 22 22 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 19 19 21 21 21 21 21 3 7 42 43 44 12 14 23 12 14 23 9 10 9 10 2 15 2 15 8 18 13 19 24 25 26 24 25 26 24 25 26 1 3 1 3 1 3 13 17 13 17 6 18 6 18 16 27 16 27 30 31 32 30 31 32 33 34 35 33 34 35 20 28 29 20 28 29 6 19 6 19 4 21 4 21 4 21 36 37 38 36 37 38 39 40 41 39 40 4.4249 179.1372 -177.8024 62.8298 -57.7476 5.4608 127.7228 -116.7238 -178.5007 -56.2386 59.3148 84.0679 -95.7293 -91.6127 88.5901 2.9765 -175.8343 178.887 0.0762 0.6809 -177.3807 0.8696 -179.2693 61.0401 -179.361 -60.3305 -62.0211 57.5779 176.6083 -177.6813 -58.0823 60.9481 143.4879 -41.9943 -91.8422 82.6756 26.4059 -159.0763 -178.1623 4.3476 1.6361 -175.854 177.8324 -4.2296 -1.9643 175.9737 -0.1509 -179.8727 177.3581 -2.3636 -163.3245 -41.5693 77.3816 19.2795 141.0348 -100.0144 -23.5636 93.8858 -146.8915 158.3965 -84.154 35.0687 -59.8025 58.9505 179.3004 119.0051 -122.2419 -1.892 -1.1379 179.0074 178.5841 -1.2706 -94.0939 83.6903 148.9926 -33.2231 28.4647 -153.7511 0.0544 120.3927 -120.1974 179.9159 -59.7458 59.6641 125.2669 3.4599 -118.1858 -52.4484 -174.2553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:17,19,21,18,12,22,13,15,9,16,20,10,7,11,8,14,6,5,4,2,3,1/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:44OO1O1O1NN2CC3C3C3C3CC3C3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s6s8;s2s5;s7;s9;s1s3s7;s11;s6s13;s9;s10;s16;s4s15;s20;s1;s7;s12;s12;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.169609 0.000000 2.298784 2.946516 0.000000 6.692906 2.604160 5.043931 0.000000 3.685844 2.346412 2.755213 4.315828 0.000000 6.366692 5.733404 5.296946 6.709294 3.684094 0.000000 2.396232 2.908177 2.415152 5.342049 1.471309 4.530367 0.000000 4.718413 3.644863 3.830390 5.116487 1.448282 2.373909 2.482328 0.000000 5.595068 4.413714 5.051624 5.717403 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1.816981 0.000000 7.052357 3.831247 6.516863 3.149107 5.175672 7.357138 6.232347 5.811494 6.278164 6.416859 3.854717 7.635441 7.247675 6.426076 2.899515 7.728313 6.134281 6.440711 8.978575 2.162153 1.107024 7.693388 6.175066 7.952170 8.390601 7.843071 7.838798 2.596591 3.705152 7.042863 6.259876 5.262246 7.436127 5.722081 6.457005 9.357151 9.812630 8.918971 1.777708 1.804355 0.000000 2.058916 4.810678 3.803519 8.502959 5.630296 8.803551 4.448591 6.917851 7.817543 7.525023 5.688211 5.087544 9.076368 3.307868 7.140547 9.489827 7.721848 7.108404 10.920527 7.769182 7.763099 1.098717 4.290268 5.535680 4.545776 6.002973 9.867234 7.261970 7.836691 8.554117 6.788274 8.007428 7.779793 7.482194 6.050661 11.188035 11.176606 11.648045 6.764180 8.382601 8.329765 0.000000 2.123565 3.786704 2.781662 7.679610 4.929295 8.043624 4.140228 6.256347 7.353922 6.706234 4.706553 5.112846 8.607004 2.733103 6.001674 8.883761 7.445452 6.059439 10.333644 6.757402 6.655304 1.102462 4.232911 5.374837 4.936652 6.095546 9.500775 5.901729 6.763246 8.418050 6.678756 7.577811 6.771315 6.222299 5.018695 10.511725 10.757268 11.004428 5.656297 7.412758 7.039941 1.815963 0.000000 2.135158 4.836177 2.671665 8.594377 5.198752 7.818105 4.124713 6.311077 7.411630 6.594413 5.441710 4.556064 8.530240 2.710189 6.838240 8.682883 7.671307 5.935081 10.041782 7.791606 7.972015 1.103085 4.428984 4.642567 4.141298 5.621377 9.433567 6.846445 7.386166 8.552988 6.882245 8.048484 6.435585 6.375091 4.835170 10.152865 10.334636 10.850141 7.062365 8.770442 8.395919 1.818635 1.800066 0.000000 0.3388584 0.2263066 0.1668833 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= 252 254 254 254 254 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79134 LenC2= 13873 LenP2D= 43711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.97D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1031.39242866901 -1030.73338739983 0.659041269180 -1031.61466196316 -0.881274563339 -1031.87803510624 -0.263373143077 -1031.89435920487 -0.016324098631 -1031.95028045738 -0.055921252503 -1031.95303840332 -0.002757945945 -1031.95355198847 -0.000513585152 -1031.95359411439 -0.000042125922 -1031.95359802185 -0.000003907457 -1031.95372360022 -0.000125578369 -1031.95372444178 -0.000000841557 -1031.95372217615 0.000002265623 -1031.95372596865 -0.000003792497 -1031.95372609239 -0.000000123744 -1031.95372610050 -0.000000008105 -1031.95372610093 -0.000000000427 -1031.95372610103 -0.000000000102 -1031.95372610098 0.000000000054 -1031.95372610 19 1.028635636304e+03 -6.271210097395e+03 2.279811155978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61321057e+00 1.63596624e+00 7.42872671e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 7 6 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 0.007181618 0.012009271 0.023028885 -0.039064903 0.009626203 0.017077593 -0.010435304 -0.011505112 -0.031617849 -0.031063789 -0.019704154 0.006391250 0.005404270 -0.008167382 -0.003904579 0.006879342 0.002691325 -0.005085032 0.003718910 -0.004787011 0.009826601 -0.048616781 -0.023086950 0.010311768 0.024649354 0.000773608 0.040563727 0.005296567 0.005315828 -0.049590096 0.019132170 0.003915710 -0.009259409 -0.011170667 0.024865739 0.006258285 0.000231935 -0.001198065 0.008130502 0.017642872 -0.008962380 0.009123159 0.006258142 0.004636879 0.004161534 0.023256194 0.008602539 -0.015038806 0.001326479 -0.003680948 0.006086197 0.002090056 -0.000442934 -0.010029787 0.006836190 0.002703831 -0.006744943 0.004653244 0.004235537 -0.004154476 0.001931115 -0.002179434 0.002172666 -0.021048379 0.004931190 -0.010708646 -0.005903196 0.002566585 0.007807383 0.004591946 -0.002447151 -0.004209857 -0.006682659 0.001057494 0.001247841 0.006541599 -0.004519731 0.001695043 0.003999568 0.000606354 0.003993128 0.009364598 0.004303769 -0.005709053 0.012039014 0.003174713 -0.001024325 0.004726356 0.000862639 0.001878627 -0.008380971 0.000907634 0.002007205 -0.006014496 -0.005733118 0.002946372 -0.009113112 0.001202039 -0.000559243 0.005415992 0.002440738 -0.001156012 -0.009299213 -0.002221078 0.002113604 -0.001142483 0.000318778 -0.003968678 0.004883047 0.004842443 0.004392845 0.006835786 -0.002811238 0.003246414 0.007009120 0.001375566 -0.006700308 -0.002563528 -0.003990300 -0.000247249 0.010306083 0.000661720 0.001336774 0.000413545 0.003952237 0.005578796 -0.002263370 -0.005570134 -0.004152601 0.000147737 -0.001573248 -0.007515250 0.049590096 0.011841120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.00615657187 -1032.00620477985 -0.000048207981 -1032.00642554325 -0.000220763392 -1032.00642241042 0.000003132825 -1032.00642748000 -0.000005069581 -1032.00642795376 -0.000000473759 -1032.00642824580 -0.000000292042 -1032.00642825660 -0.000000010800 -1032.00642825736 -0.000000000761 -1032.00642825744 -0.000000000080 -1032.00642825749 -0.000000000049 -1032.00642826 11 1.027090889233e+03 -6.238084324543e+03 2.264216578578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810013 -18.766409 -18.762772 -18.746838 -14.051939 -13.993309 -10.032205 -10.014244 -10.004172 -9.967516 -9.953952 -9.950916 -9.950720 -9.949981 -9.938797 -9.921441 -9.912604 -9.907768 -9.898425 -9.897515 -9.891554 -9.879288 -1.012406 -0.965255 -0.958644 -0.933666 -0.881104 -0.859429 -0.751196 -0.736306 -0.722374 -0.707651 -0.664673 -0.658596 -0.657104 -0.641363 -0.631728 -0.592008 -0.559561 -0.536402 -0.532597 -0.498811 -0.488987 -0.475864 -0.465142 -0.453752 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0.26444 0.51320 0.25361 0.50922 0.23935 0.50973 0.25105 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N C 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 -0.259637 -0.271257 -0.245731 -0.221098 -0.280127 -0.029544 -0.177641 0.130577 0.434557 0.018005 0.221912 -0.732978 -0.453001 0.274167 -0.607069 0.140462 -0.843793 -0.801435 -0.786658 0.243810 -0.765109 -0.502820 0.272803 0.247268 0.245630 0.245251 0.241646 0.240259 0.276891 0.227105 0.236363 0.304685 0.246328 0.231649 0.291739 0.255222 0.227535 0.229660 0.289375 0.248435 0.232744 0.233186 0.251422 0.239216 0.00000 -1.68818797e-01 4.39236077e-01 4.84554040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4291 1.1164 1.2316 1.7168 -119.5678 -128.1985 -133.0575 -0.8894 3.3173 12.8171 7.3735 -1.2572 -6.1162 -0.8894 3.3173 12.8171 -129.8948 -53.1278 20.0638 -58.6936 34.5067 15.9007 -22.1492 -15.4794 -19.2880 18.6734 -4209.9889 -2957.7830 -1160.8026 -242.0249 32.1533 -106.7957 244.0859 -109.4863 179.4958 -1349.2162 -1063.7927 -736.9081 84.3712 -65.8563 -41.5588 0 -1032.0064283 8.095E-9 1.322E-5 5.4819978,-0.9347255,-4.5472723,-0.661265,2.4663162,9.5292353 C01 [X(C16H22N2O4)] -0.1688188 0.4392361 0.484554 @ -0.000026867 -0.000026529 0.000009338 0.000006817 0.000009489 -0.000001186 -0.000009950 0.000003717 0.000009920 -0.000003542 -0.000006864 -0.000011059 0.000004307 -0.000006630 0.000007597 -0.000012984 0.000011507 0.000006838 -0.000004988 -0.000002249 0.000009816 -0.000000589 -0.000002163 0.000021698 -0.000028375 -0.000006900 -0.000016068 0.000024020 -0.000005121 -0.000034917 0.000004311 -0.000006130 -0.000011265 -0.000000535 -0.000007807 -0.000006359 0.000013553 -0.000000048 -0.000006134 0.000014402 0.000021939 -0.000018805 -0.000010430 0.000005505 -0.000003224 0.000005445 0.000006440 0.000018455 0.000012764 0.000009003 0.000000187 -0.000015730 0.000086747 0.000024532 0.000003618 -0.000007785 -0.000003177 0.000017832 0.000010091 0.000031405 -0.000017830 0.000010161 0.000002195 0.000003807 0.000014268 0.000001642 0.000005698 0.000001107 0.000001013 -0.000001953 -0.000002807 -0.000001131 0.000001580 0.000001060 -0.000001706 0.000001805 0.000000092 0.000002934 0.000000055 -0.000000561 -0.000001421 0.000003977 -0.000002905 0.000002556 -0.000000823 -0.000001817 0.000000736 -0.000002065 0.000003617 -0.000001751 -0.000006065 -0.000000086 -0.000000104 -0.000002020 0.000001118 -0.000002834 0.000011441 -0.000040019 0.000000888 0.000003882 -0.000029081 -0.000015663 -0.000004933 -0.000021459 -0.000011867 0.000000556 -0.000000957 -0.000001527 -0.000003394 0.000004227 -0.000005343 0.000001771 0.000003329 0.000003406 0.000005660 -0.000005816 0.000000280 0.000003355 -0.000001114 0.000001065 0.000008515 -0.000006892 0.000001683 -0.000002186 0.000002458 -0.000001924 -0.000004964 -0.000006768 0.000006153 0.000001054 -0.000007368 -0.000006872 284.1821999999998 AuxInfo=1/0/N:17,19,21,18,12,22,13,15,9,16,20,10,7,11,8,14,6,5,4,2,3,1/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:44OO1O1O1NN2CC3C3C3C3CC3C3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s6s8;s2s5;s7;s9;s1s3s7;s11;s6s13;s9;s10;s16;s4s15;s20;s1;s7;s12;s12;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000176695 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:17,19,21,18,12,22,13,15,9,16,20,10,7,11,8,14,6,5,4,2,3,1/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:44OO1O1O1NN2CC3C3C3C3CC3C3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s6s8;s2s5;s7;s9;s1s3s7;s11;s6s13;s9;s10;s16;s4s15;s20;s1;s7;s12;s12;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14661.inp" -scrdir="/scratch/" chk=000176695-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 000176695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 14 14 12 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 15.9949146 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 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 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000056 0.069602 0.022534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.410565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1914.7704678231 264 616 264 82 82 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 0 284.1821999999998 AuxInfo=1/0/N:17,19,21,18,12,22,13,15,9,16,20,10,7,11,8,14,6,5,4,2,3,1/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:44OO1O1O1NN2CC3C3C3C3CC3C3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s6s8;s2s5;s7;s9;s1s3s7;s11;s6s13;s9;s10;s16;s4s15;s20;s1;s7;s12;s12;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.256975 0.000000 2.328717 3.142104 0.000000 6.777964 3.900846 6.532506 0.000000 3.608064 2.316086 2.962958 3.979973 0.000000 6.829493 5.838100 5.367122 5.821955 3.759339 0.000000 2.392875 2.689379 2.498708 5.132590 1.498601 4.695881 0.000000 4.869748 3.662120 3.950910 4.141302 1.451569 2.439173 2.567271 0.000000 5.765842 4.516863 5.240771 3.917946 2.487834 2.852563 3.380981 1.426523 0.000000 5.553102 4.525793 4.080549 5.133825 2.497177 1.371398 3.485515 1.425320 2.468754 0.000000 3.867508 1.273879 3.261014 3.276172 1.390813 4.646136 2.438780 2.507811 3.397647 3.386259 0.000000 3.198732 4.222458 3.246444 6.190215 2.537213 4.440838 1.542764 2.857864 3.427989 3.521218 3.798261 0.000000 7.022239 5.848185 6.296472 4.800023 3.758638 2.433003 4.632230 2.424042 1.413046 2.784170 4.664392 4.374190 0.000000 1.388860 2.688953 1.250838 6.061535 2.495860 5.523440 1.541590 3.684656 4.763851 4.223118 2.922332 2.509728 5.957840 0.000000 5.383384 2.447980 4.498123 2.437459 2.515237 4.576851 3.863410 2.933254 3.597239 3.559502 1.535988 5.051632 4.608513 4.387435 0.000000 7.457946 6.385701 6.324939 5.679124 4.234258 1.368048 5.150419 2.783340 2.456093 2.363747 5.156329 4.785653 1.417222 6.252042 5.012217 0.000000 5.760770 4.440808 5.801172 3.419049 2.941276 4.364460 3.560385 2.567843 1.513053 3.867339 3.570451 3.815394 2.547336 5.048133 3.874204 3.848333 0.000000 5.325240 4.479182 3.359104 5.891527 2.973720 2.448357 3.779373 2.575028 3.872559 1.512308 3.566148 3.997338 4.294077 3.938970 3.815985 3.718764 5.139592 0.000000 8.905719 7.887216 7.712530 6.882159 5.747741 2.457117 6.619604 4.297511 3.853134 3.728826 6.646881 6.107940 2.557875 7.699617 6.381710 1.514883 5.104728 4.897847 0.000000 6.129252 3.000424 5.715785 1.260578 3.560346 5.768656 4.735258 4.010710 4.226707 4.878614 2.511204 5.980941 5.241873 5.384033 1.544086 5.922126 3.986229 5.327385 7.224044 0.000000 6.427759 3.229152 6.184720 2.443130 4.592937 7.126250 5.553111 5.317414 5.663752 6.138601 3.304988 6.961456 6.738606 5.893230 2.598516 7.388548 5.318056 6.335102 8.701590 1.513433 0.000000 1.483014 4.129009 2.741139 7.920000 4.844812 7.892147 3.774665 6.108811 7.129815 6.600886 4.913227 4.492782 8.356408 2.430203 6.340223 8.665380 7.202437 6.080884 10.092164 7.124161 7.200506 0.000000 2.380578 2.653014 3.293590 4.950016 2.124386 5.550756 1.105823 3.248600 3.726994 4.388712 2.697516 2.183740 5.067453 2.129391 4.128817 5.820242 3.434575 4.807282 7.287418 4.655192 5.352606 3.846785 0.000000 3.716787 4.677303 3.094470 6.658583 2.829241 3.862516 2.200705 2.845562 3.636748 3.032193 4.124150 1.102883 4.347215 2.785922 5.240560 4.421511 4.400737 3.320486 5.662910 6.376786 7.403227 4.804787 3.109388 0.000000 2.932168 4.770367 3.544249 7.046500 3.469455 5.481080 2.163970 3.952306 4.452583 4.587378 4.594293 1.103467 5.380653 2.705046 5.962209 5.812808 4.645919 4.920387 7.072842 6.817181 7.674912 4.125999 2.487501 1.791693 0.000000 4.115149 4.718706 4.258523 5.968495 2.821552 4.272389 2.198627 2.758181 2.846802 3.585826 4.132164 1.102394 3.682538 3.484700 5.210782 4.297669 3.118532 4.435036 5.555089 5.986600 7.106027 5.487178 2.547462 1.790039 1.786857 0.000000 7.828819 6.646308 7.294309 5.115896 4.657283 3.414160 5.447688 3.426523 2.176886 3.879271 5.503106 5.129466 1.095756 6.857973 5.384730 2.179427 2.760179 5.388030 2.772011 5.776485 7.277450 9.214804 5.730894 5.212055 6.055425 4.283581 0.000000 5.663866 2.725027 4.501035 3.275742 3.214771 5.020136 4.469015 3.691061 4.550312 3.995605 2.136330 5.699946 5.470108 4.651615 1.104283 5.659714 4.957757 3.852403 6.970951 2.181618 2.697162 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5.456670 5.224816 6.251740 5.649009 5.572633 5.867146 6.510039 1.793854 1.780150 0.000000 5.576057 2.505703 5.507053 3.164470 4.327264 7.297202 5.053178 5.313624 5.826427 6.166433 2.982830 6.546657 7.032056 5.184981 2.782562 7.672374 5.473479 6.217377 9.070211 2.138564 1.107390 6.243173 4.801711 7.028210 7.148749 6.825972 7.650013 2.803890 3.828305 6.432919 5.298445 4.734105 7.292054 5.739248 5.971246 9.522343 9.771426 9.172867 0.000000 7.121963 4.055050 7.125296 2.597742 5.392768 7.934094 6.275039 6.079574 6.220966 7.007330 4.187193 7.655280 7.270668 6.714754 3.538630 8.051243 5.647613 7.331253 9.322717 2.165973 1.100443 7.927151 5.920424 8.193380 8.327342 7.703543 7.674641 3.762447 4.306477 6.415695 5.692070 4.669765 8.391960 6.815907 7.287402 9.885809 10.024999 9.218294 1.816981 0.000000 7.052357 3.831247 6.516863 3.149108 5.175673 7.357137 6.232347 5.811494 6.278163 6.416859 3.854718 7.635441 7.247675 6.426075 2.899516 7.728313 6.134281 6.440711 8.978575 2.162153 1.107024 7.693388 6.175066 7.952170 8.390602 7.843072 7.838797 2.596591 3.705151 7.042863 6.259877 5.262246 7.436127 5.722081 6.457005 9.357151 9.812630 8.918971 1.777708 1.804354 0.000000 2.058916 4.810678 3.803520 8.502959 5.630296 8.803551 4.448591 6.917851 7.817543 7.525024 5.688211 5.087545 9.076369 3.307868 7.140547 9.489827 7.721849 7.108405 10.920527 7.769183 7.763099 1.098718 4.290269 5.535681 4.545777 6.002973 9.867235 7.261970 7.836691 8.554117 6.788274 8.007428 7.779793 7.482194 6.050662 11.188035 11.176606 11.648045 6.764179 8.382601 8.329765 0.000000 2.123565 3.786704 2.781663 7.679610 4.929295 8.043624 4.140228 6.256347 7.353922 6.706234 4.706552 5.112845 8.607005 2.733103 6.001674 8.883760 7.445452 6.059440 10.333643 6.757402 6.655305 1.102462 4.232911 5.374837 4.936652 6.095546 9.500775 5.901730 6.763246 8.418050 6.678756 7.577811 6.771315 6.222299 5.018695 10.511725 10.757267 11.004428 5.656297 7.412759 7.039941 1.815962 0.000000 2.135158 4.836177 2.671666 8.594378 5.198752 7.818105 4.124713 6.311077 7.411630 6.594414 5.441710 4.556064 8.530240 2.710190 6.838240 8.682883 7.671308 5.935082 10.041782 7.791606 7.972016 1.103085 4.428984 4.642567 4.141298 5.621377 9.433567 6.846445 7.386166 8.552988 6.882245 8.048484 6.435585 6.375091 4.835171 10.152865 10.334636 10.850142 7.062364 8.770442 8.395919 1.818635 1.800065 0.000000 C16H22N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:17,19,21,18,12,22,13,15,9,16,20,10,7,11,8,14,6,5,4,2,3,1/CRV:7.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,19.1,20.1,21.1/rA:44OO1O1O1NN2CC3C3C3C3CC3C3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s8;s6s8;s2s5;s7;s9;s1s3s7;s11;s6s13;s9;s10;s16;s4s15;s20;s1;s7;s12;s12;s12;s13;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3388584 0.2263067 0.1668833 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= 15576 NPrTT= 79134 LenC2= 13873 LenP2D= 43711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.97D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1031.48752697099 -1031.29430928793 0.193217683059 -1031.80324298867 -0.508933700735 -1031.87531270423 -0.072069715560 -1031.99009178490 -0.114779080670 -1032.00330579062 -0.013214005725 -1032.00596978220 -0.002663991575 -1032.00621290187 -0.000243119671 -1032.00625062165 -0.000037719776 -1032.00625867586 -0.000008054217 -1032.00638672166 -0.000128045793 -1032.00638881552 -0.000002093866 -1032.00638769006 0.000001125461 -1032.00638928714 -0.000001597077 -1032.00638932159 -0.000000034458 -1032.00638932304 -0.000000001442 -1032.00638932332 -0.000000000281 -1032.00638932333 -0.000000000013 -1032.00638932331 0.000000000023 -1032.00638932 19 1.027091147765e+03 -6.238085039325e+03 2.264217034414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.69D+02 7.08D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.66D+02 2.72D+00. 132 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 2.46D-01 5.38D-02. 132 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 8.95D-05 4.63D-04. 82 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 8.19D-09 8.69D-06. 6 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.24D-12 9.74D-08. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 9.01D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 619 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.369 11.197 183.478 -7.445 8.917 172.413 422.702 26.272 288.452 -21.259 43.555 347.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8100.200S 2017-09-15T16:17:45.000+02:00 -18.81001 -18.76640 -18.76274 -18.74685 -14.05193 -13.99330 -10.03219 -10.01425 -10.00417 -9.96751 -9.95396 -9.95092 -9.95072 -9.94996 -9.93880 -9.92144 -9.91259 -9.90777 -9.89842 -9.89751 -9.89155 -9.87929 -1.01240 -0.96526 -0.95864 -0.93366 -0.88110 -0.85943 -0.75119 -0.73631 -0.72237 -0.70765 -0.66467 -0.65860 -0.65710 -0.64136 -0.63173 -0.59201 -0.55956 -0.53640 -0.53260 -0.49881 -0.48898 -0.47586 -0.46514 -0.45375 -0.44899 -0.42650 -0.42388 -0.41227 -0.40967 -0.40265 -0.39444 -0.39243 -0.38683 -0.38451 -0.37404 -0.37007 -0.36667 -0.36492 -0.36154 -0.36070 -0.35719 -0.34985 -0.34331 -0.33789 -0.33556 -0.32971 -0.32632 -0.31840 -0.31724 -0.31544 -0.31256 -0.30566 -0.25873 -0.24896 -0.24103 -0.23220 -0.22601 -0.21642 -0.21032 -0.19853 -0.07700 -0.06038 -0.05549 -0.04670 -0.03286 0.03903 0.06417 0.06677 0.08256 0.08660 0.09323 0.09734 0.10345 0.10703 0.11065 0.11868 0.12371 0.12699 0.13182 0.13889 0.14083 0.14390 0.14606 0.14997 0.15409 0.15713 0.15928 0.16516 0.16687 0.17134 0.17230 0.18260 0.18657 0.18781 0.19004 0.19362 0.19532 0.21132 0.21367 0.21845 0.22149 0.23025 0.23575 0.23964 0.24957 0.25116 0.25658 0.25863 0.26726 0.26893 0.27159 0.27760 0.28418 0.28798 0.29424 0.29853 0.30435 0.30746 0.32238 0.32774 0.33819 0.34592 0.35475 0.36000 0.36818 0.37076 0.38042 0.38238 0.38873 0.39420 0.39857 0.41185 0.42122 0.42517 0.43015 0.43638 0.44208 0.45087 0.45454 0.46391 0.47191 0.47793 0.48524 0.50140 0.50427 0.50935 0.51763 0.53708 0.54838 0.56230 0.56989 0.57979 0.59301 0.59351 0.61160 0.63774 0.65590 0.66803 0.68005 0.69065 0.70208 0.70570 0.73672 0.75745 0.76316 0.78166 0.79435 0.81199 0.81955 0.83607 0.84248 0.85715 0.86608 0.87247 0.87997 0.88922 0.90650 0.92219 0.93532 0.95103 0.95881 0.96842 0.98758 0.99473 1.01291 1.02509 1.03826 1.04419 1.05215 1.05937 1.06067 1.07034 1.08568 1.09759 1.10121 1.11313 1.12408 1.12996 1.14886 1.16034 1.17129 1.18580 1.19807 1.21442 1.23673 1.24585 1.25867 1.29119 1.30820 1.31501 1.33691 1.34772 1.36466 1.44197 1.45291 1.58621 1.63722 1.73500 1.76874 1.77753 22.33710 22.38669 22.43373 22.50326 22.50994 22.52686 22.59996 22.60936 22.61519 22.62787 22.63409 22.63722 22.65190 22.66606 22.69542 22.76743 31.54461 31.58015 41.50607 41.52037 41.56493 41.58542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N C 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 -0.259666 -0.271164 -0.245814 -0.221149 -0.280219 -0.029559 -0.177738 0.130915 0.434433 0.017759 0.221604 -0.732912 -0.453063 0.274325 -0.606798 0.140703 -0.843827 -0.801349 -0.786653 0.243843 -0.765129 -0.502884 0.272830 0.247273 0.245612 0.245255 0.241660 0.240221 0.276827 0.227114 0.236386 0.304678 0.246314 0.231640 0.291725 0.255215 0.227516 0.229655 0.289393 0.248434 0.232740 0.233201 0.251441 0.239210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.259666 -0.271164 -0.245814 -0.221149 -0.280219 -0.029559 0.095092 0.130915 0.434433 0.017759 0.221604 0.005228 -0.211402 0.274325 -0.089750 0.140703 -0.075649 -0.031671 -0.074267 0.243843 0.005438 0.220967 0.00000 8.67580979e-02 -3.66628417e-01 5.60584177e-01 2.48369302e+02 1.11969670e+01 1.83477681e+02 -7.44512296e+00 8.91712526e+00 1.72413394e+02 -50.3830 -8.9140 -6.2291 -0.0006 0.0001 0.0004 3.9151 31.4525 36.1793 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 -50.3266 31.1132 36.0900 39.7775 50.7388 59.1717 68.0086 89.2271 96.7266 102.8132 111.8118 123.4124 139.8173 150.4469 173.0632 181.2820 186.7937 193.8942 196.8528 224.2838 231.3826 250.7813 273.7687 279.3265 284.0080 319.1228 333.4221 375.8820 383.8131 400.1941 412.9583 485.4949 502.8943 506.7170 537.2137 549.1910 561.1601 580.5383 587.4121 615.7881 647.6860 663.5170 685.9074 742.1730 767.6428 801.9291 811.3042 883.2387 898.6904 912.1067 913.1760 935.4639 949.1757 951.4809 1010.9110 1015.5694 1028.4956 1029.4195 1038.4312 1042.7048 1046.7409 1052.4409 1055.0421 1099.9745 1103.2436 1115.3540 1136.1054 1142.9103 1151.7547 1185.1994 1216.7057 1243.2557 1252.1606 1298.8264 1301.7800 1330.4309 1344.6531 1350.7122 1369.2048 1369.8784 1390.3936 1396.0317 1406.1757 1409.4213 1421.5435 1424.8626 1437.8006 1447.3506 1452.9101 1454.0325 1458.3972 1464.4132 1467.1537 1468.2143 1469.4070 1473.5095 1476.0391 1482.1222 1483.3549 1548.2953 1562.9852 1584.0610 1631.0841 1645.5844 2968.5894 2973.2999 2974.8167 2983.8642 3002.6139 3006.0306 3020.2316 3028.5058 3057.2029 3057.8877 3061.5615 3062.2239 3093.7599 3101.6470 3108.9579 3110.1997 3112.8168 3117.7033 3117.9709 3126.6077 3133.6388 3151.2117 1.0176 3.1491 4.5176 5.3047 3.6620 4.0307 4.4933 3.7616 2.7707 1.4575 1.5390 2.5939 3.1536 3.9889 1.2654 2.7218 1.0771 3.0298 3.3941 3.8319 3.7958 1.3827 2.2735 2.4477 3.3485 3.8248 3.6198 5.8371 4.9744 2.7499 3.1131 3.9170 3.9296 3.6089 3.5174 3.4823 4.3562 4.5974 4.1258 4.3510 3.9422 4.6383 5.2543 4.4601 4.0952 3.7171 3.7002 1.3141 1.8251 3.3999 3.3438 2.8700 3.4073 3.3529 1.8697 1.6639 1.9701 1.8970 1.6445 1.7638 1.7461 1.6122 1.5737 2.3499 2.5345 1.3339 1.6860 2.5131 1.5010 1.8967 3.0138 1.9394 1.6545 2.9345 2.5483 4.1595 1.4642 3.5979 2.3028 1.8619 1.3187 1.2022 1.2558 1.2755 1.2391 2.4797 1.0895 1.0665 1.0503 1.0831 1.1452 1.0507 1.0841 1.0623 1.0487 1.0666 1.0602 1.1176 1.1475 5.2806 8.4071 6.0139 7.3960 8.6660 1.0422 1.0437 1.0372 1.0382 1.0353 1.0294 1.0845 1.0598 1.0919 1.0947 1.0971 1.0889 1.1000 1.0999 1.1009 1.1047 1.1021 1.1003 1.0991 1.1005 1.0925 1.1050 0.0015 0.0018 0.0035 0.0049 0.0056 0.0083 0.0122 0.0176 0.0153 0.0091 0.0113 0.0233 0.0363 0.0532 0.0223 0.0527 0.0221 0.0671 0.0775 0.1136 0.1197 0.0512 0.1004 0.1125 0.1591 0.2295 0.2371 0.4859 0.4317 0.2595 0.3128 0.5440 0.5855 0.5460 0.5981 0.6188 0.8082 0.9129 0.8388 0.9721 0.9743 1.2031 1.4565 1.4475 1.4218 1.4084 1.4350 0.6040 0.8685 1.6665 1.6429 1.4797 1.8087 1.7884 1.1257 1.0111 1.2279 1.1844 1.0448 1.1298 1.1272 1.0521 1.0321 1.6752 1.8176 0.9777 1.2821 1.9341 1.1732 1.5697 2.6287 1.7662 1.5284 2.9167 2.5443 4.3379 1.5598 3.8674 2.5436 2.0586 1.5020 1.3804 1.4630 1.4928 1.4752 2.9662 1.3270 1.3163 1.3063 1.3492 1.4352 1.3275 1.3749 1.3493 1.3341 1.3645 1.3610 1.4464 1.4877 7.4583 12.1005 8.8910 11.5931 13.8263 5.4113 5.4361 5.4082 5.4461 5.4995 5.4807 5.8283 5.7269 6.0130 6.0312 6.0587 6.0163 6.2030 6.2342 6.2696 6.2959 6.2920 6.3013 6.2954 6.3387 6.3209 6.4650 0.3619 0.6066 2.5189 2.7901 1.8617 0.9879 2.5899 7.5024 2.3753 0.3221 0.2731 0.7966 0.0601 1.7613 2.2742 5.2584 1.0678 5.9248 1.3821 2.4508 5.1905 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