Gaussian 09 GINC-KIMIK2033 CBGUSER 000029315 EM64L-G09RevD.01 3-May-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 278.1974999999998 0 1 AuxInfo=1/0/N:8,22,21,20,16,17,11,12,14,18,13,7,5,10,9,19,15,6,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:45OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s10;s10;s2s13;s11;s12;s14;s3s15s18;s16s17;s2;s3;s5;s6;s4;s7;s7;s8;s8;s8;s11;s12;s1;s13;s14;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31231.inp" -scrdir="/scratch/" chk=000029315.chk nprocshared=4 mem=7GB #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 000029315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 20 21 21 21 22 22 22 6 33 15 21 19 22 5 7 25 6 8 23 9 24 10 26 27 28 29 30 11 12 13 14 16 31 17 32 15 34 18 35 19 20 36 20 37 19 38 39 40 41 42 43 44 45 1.4304 0.9725 1.3622 1.4263 1.3623 1.4261 1.4683 1.4737 1.0197 1.5453 1.5299 1.0975 1.5137 1.0976 1.5056 1.0953 1.0977 1.0957 1.0959 1.0952 1.3839 1.384 1.3878 1.3876 1.3949 1.0861 1.3949 1.0856 1.395 1.0845 1.3948 1.0863 1.3949 1.3948 1.0861 1.3949 1.0861 1.3948 1.0867 1.0861 1.0954 1.0953 1.095 1.0946 1.0934 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 15 19 5 5 7 4 4 4 6 6 8 1 1 1 5 5 9 4 4 4 10 10 26 5 5 5 28 28 29 6 6 11 7 7 13 9 9 16 9 9 17 10 10 15 10 10 18 2 2 13 11 11 20 12 12 20 14 14 19 3 3 15 16 16 17 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 33 21 22 7 25 25 6 8 23 8 23 23 5 9 24 9 24 24 10 26 27 26 27 27 28 29 30 29 30 30 11 12 12 13 14 14 16 31 31 17 32 32 15 34 34 18 35 35 13 19 19 20 36 36 20 37 37 19 38 38 15 18 18 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.4378 117.0362 117.0298 111.6156 109.8575 108.3219 109.6194 107.9695 110.3531 112.5788 107.764 108.5557 110.0125 106.7653 106.4282 113.6907 110.2292 109.411 111.8789 112.2863 109.8756 107.081 109.0844 106.4263 110.9401 113.0168 111.7452 107.616 105.1886 107.9376 119.1994 119.2072 121.5935 119.4719 119.4846 121.0435 119.2058 121.4524 119.3406 119.1918 122.5784 118.2274 119.4696 117.1575 123.3725 119.4833 121.1124 119.4042 119.4565 120.5454 119.9981 120.001 120.0003 119.9987 120.008 120.0207 119.9712 119.9992 119.6006 120.4002 120.5251 119.4686 120.0064 119.9998 119.9969 120.0032 111.6361 111.639 107.0843 112.4255 106.8324 106.8345 110.4966 108.2679 110.6331 108.6555 110.0897 108.6342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 33 33 33 21 21 15 15 15 22 22 19 19 19 7 7 7 25 25 25 5 5 5 25 25 25 4 4 4 8 8 8 23 23 23 4 4 4 6 6 6 23 23 23 1 1 5 5 24 24 4 4 26 26 27 27 6 6 12 12 6 6 11 11 7 7 14 14 7 7 13 13 9 9 31 31 9 9 32 32 10 10 34 34 10 10 35 35 2 2 13 13 11 11 36 36 12 12 37 37 14 14 38 38 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 15 15 21 21 21 19 19 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19 5 9 24 13 19 40 41 42 15 18 43 44 45 6 8 23 6 8 23 10 26 27 10 26 27 1 9 24 1 9 24 1 9 24 28 29 30 28 29 30 28 29 30 11 12 11 12 11 12 13 14 13 14 13 14 16 31 16 31 17 32 17 32 15 34 15 34 18 35 18 35 20 36 20 36 20 37 20 37 2 19 2 19 19 38 19 38 3 18 3 18 17 39 17 39 16 39 16 39 3 15 3 15 57.4139 -178.7841 -61.9958 -0.0529 179.9967 63.4607 -63.3285 -179.9359 -90.002 90.0567 -61.5845 179.5329 60.5965 175.3807 -61.6537 56.845 -64.4461 58.5195 177.0182 -179.2983 60.2604 -57.9776 59.6306 -60.8107 -179.0487 -178.1699 62.1571 -61.1056 61.6352 -58.0378 178.6996 -58.0421 -177.7151 59.0222 -167.0935 -46.1209 75.8643 -45.9518 75.0208 -162.994 73.2656 -165.7618 -43.7765 148.523 -31.4982 -89.9773 90.0015 33.7311 -146.2901 -90.0254 90.0063 33.4048 -146.5635 148.1981 -31.7702 179.9886 -0.4032 0.0103 179.6186 -179.984 -0.5597 -0.0057 179.4186 -179.977 0.2422 -0.0092 -179.7899 179.9785 -0.1477 0.0107 179.8845 -0.0142 179.9216 -179.6308 0.3049 0.005 179.8542 -179.4444 0.4048 -179.9493 0.0014 -0.1829 179.7678 -0.0044 179.9117 -179.8803 0.0357 0.014 179.9549 -179.9362 0.0048 0.0138 -179.9789 -179.922 0.0854 -0.0091 179.9835 -179.8584 0.1342 179.9383 -0.0033 0.0229 -179.9186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13490 LenP2D= 41896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.08D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00351 0.00477 0.00537 0.00574 0.00721 0.00897 0.00979 0.01311 0.01372 0.01625 0.01656 0.01914 0.02093 0.02157 0.02157 0.02158 0.02159 0.02162 0.02176 0.02188 0.02193 0.02203 0.02218 0.02233 0.02243 0.02276 0.02308 0.02477 0.02676 0.03950 0.04808 0.05052 0.05225 0.05551 0.05587 0.05728 0.06134 0.06512 0.08011 0.09831 0.09994 0.10228 0.10703 0.10801 0.12175 0.13493 0.14836 0.15479 0.15748 0.15952 0.15979 0.15999 0.15999 0.15999 0.16000 0.16001 0.16003 0.16010 0.16021 0.16041 0.16054 0.16107 0.16195 0.16458 0.18062 0.18120 0.19918 0.20881 0.21994 0.22007 0.22031 0.22394 0.22900 0.23256 0.23553 0.23955 0.24480 0.24751 0.25410 0.25997 0.28341 0.28550 0.30003 0.31463 0.31951 0.32338 0.33621 0.33959 0.34014 0.34072 0.34174 0.34192 0.34205 0.34219 0.34231 0.34264 0.34381 0.34424 0.34554 0.35103 0.35174 0.35250 0.35264 0.35268 0.35281 0.35331 0.35355 0.35540 0.38250 0.39107 0.40748 0.41702 0.42387 0.42912 0.43126 0.44243 0.44621 0.46245 0.46491 0.46617 0.46963 0.47428 0.48155 0.48591 0.50029 0.51499 0.52910 0.56905 RFO step: Lambda=-4.56184479D-08. 1 2 3 0.00177373 0.00000173 0.00000000 0.00000139 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.78736 1.87160 2.66171 2.76656 2.65862 2.79138 2.79895 2.79431 1.94597 2.96737 2.92551 2.10352 2.87673 2.09816 2.88433 2.11195 2.09875 2.08831 2.08838 2.08880 2.68110 2.67842 2.67725 2.67196 2.67098 2.07264 2.66972 2.06714 2.67378 2.07063 2.66638 2.06750 2.70141 2.67218 2.07100 2.67335 2.07148 2.66712 2.06882 2.07106 2.09235 2.09313 2.07890 2.09318 2.08041 2.08242 1.89367 2.05079 2.05673 2.02989 1.95113 1.95145 1.90016 2.00320 1.84825 1.96466 1.84541 1.89185 1.91985 1.87477 1.92963 1.98663 1.84750 1.90595 1.95142 1.98380 1.86570 1.89560 1.91296 1.85074 1.93261 1.93090 1.93358 1.88358 1.89063 1.89101 2.09148 2.11387 2.07773 2.09204 2.11407 2.07693 2.10438 2.08649 2.09226 2.10069 2.07365 2.10848 2.11474 2.07406 2.09427 2.09596 2.07574 2.11148 2.16271 2.03322 2.08697 2.09641 2.09039 2.09633 2.10100 2.08924 2.09294 2.11763 2.11872 2.04683 2.16790 2.03842 2.07377 2.08604 2.09799 2.09910 1.94089 1.94559 1.83484 1.91287 1.91422 1.91396 1.92690 1.82902 1.93896 1.91594 1.91891 1.93248 1.05290 -3.05942 -0.98131 0.03098 -3.08460 1.04167 -1.09870 3.11201 -0.93192 2.29546 -1.00318 -3.06507 1.13045 2.81072 -1.25262 0.83350 -1.20200 1.01784 3.10397 -2.99928 1.13000 -0.90575 1.01359 -1.14031 3.10712 -3.00299 1.17547 -0.91798 1.03857 -1.06615 3.12359 -1.02391 -3.12863 1.06111 -3.10028 -1.01273 1.08476 -0.91374 1.17381 -3.01188 1.12122 -3.07442 -0.97692 2.68951 -0.46849 -1.46386 1.66133 0.59626 -2.56173 -2.48390 0.67618 -0.28094 2.87914 1.73371 -1.38940 3.10936 -0.04407 -0.01617 3.11359 -3.11654 0.05397 0.00878 -3.10390 -3.11358 0.04460 0.00992 -3.11509 3.10186 -0.03930 -0.02140 3.12062 0.01010 3.14060 -3.11962 0.01088 0.00469 -3.13233 3.11679 -0.02024 -3.10118 0.01364 0.02363 3.13846 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0.00012 0.00010 0.00124 0.00123 -0.00084 -0.00078 -0.00079 -0.00063 -0.00033 -0.00145 -0.00150 -0.00144 -0.00030 -0.00031 -0.00027 0.00002 0.00001 0.00005 0.00028 0.00029 0.00027 0.00000 0.00001 -0.00001 -0.00018 -0.00038 -0.00030 -0.00015 -0.00035 -0.00027 -0.00018 -0.00038 -0.00030 0.00051 0.00045 0.00046 0.00047 0.00041 0.00042 0.00047 0.00041 0.00043 0.00016 0.00008 0.00031 0.00023 0.00023 0.00015 -0.00044 -0.00065 -0.00041 -0.00061 -0.00053 -0.00073 -0.00014 -0.00014 -0.00006 -0.00007 0.00012 0.00015 0.00004 0.00007 -0.00017 -0.00014 0.00003 0.00006 0.00019 0.00015 -0.00001 -0.00005 0.00003 0.00003 0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00006 -0.00004 -0.00003 -0.00011 0.00001 -0.00007 0.00029 -0.00001 0.00028 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00024 0.00005 -0.00016 0.00012 -0.00002 0.00002 -0.00001 -0.00013 -0.00007 0.00005 -0.00013 -0.00021 -0.00007 -0.00005 0.00001 0.00006 0.00003 0.00001 -0.00001 0.00004 0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00005 -0.00005 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00016 -0.00006 0.00013 0.00014 0.00021 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00006 0.00006 0.00000 -0.00010 -0.00003 0.00000 0.00013 0.00009 0.00009 -0.00012 -0.00010 -0.00010 -0.00014 0.00004 0.00003 0.00000 0.00008 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00006 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00009 -0.00012 0.00000 -0.00006 0.00006 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00006 -0.00003 -0.00004 -0.00004 0.00012 -0.00008 -0.00001 0.00001 0.00000 0.00010 0.00000 0.00005 -0.00011 0.00002 -0.00005 -0.00013 0.00003 0.00006 0.00008 0.00004 -0.00008 0.00012 0.00008 0.00012 0.00160 0.00145 -0.00155 -0.00147 -0.00145 -0.00058 -0.00055 -0.00210 -0.00214 -0.00209 -0.00035 -0.00037 -0.00039 0.00021 0.00019 0.00017 0.00053 0.00052 0.00054 0.00001 0.00000 0.00001 -0.00004 -0.00010 -0.00002 -0.00003 -0.00009 -0.00002 -0.00003 -0.00010 -0.00002 0.00072 0.00066 0.00070 0.00071 0.00065 0.00069 0.00074 0.00068 0.00072 0.00027 0.00008 0.00033 0.00014 0.00024 0.00005 -0.00184 -0.00167 -0.00172 -0.00155 -0.00196 -0.00179 -0.00013 -0.00015 0.00006 0.00004 0.00012 0.00012 -0.00007 -0.00007 0.00020 0.00015 0.00004 -0.00002 -0.00014 -0.00019 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00000 0.00004 0.00000 -0.00029 -0.00014 -0.00023 -0.00008 0.00000 -0.00023 0.00006 -0.00017 0.00032 0.00031 0.00018 0.00017 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00004 0.00005 -0.00012 -0.00010 0.00010 0.00012 2.78734 1.87162 2.66170 2.76644 2.65855 2.79143 2.79882 2.79410 1.94590 2.96732 2.92552 2.10358 2.87675 2.09817 2.88432 2.11199 2.09880 2.08832 2.08837 2.08876 2.68108 2.67847 2.67720 2.67198 2.67098 2.07266 2.66970 2.06714 2.67381 2.07063 2.66634 2.06751 2.70146 2.67217 2.07100 2.67336 2.07148 2.66714 2.06884 2.07105 2.09236 2.09317 2.07888 2.09318 2.08040 2.08244 1.89366 2.05095 2.05667 2.03002 1.95127 1.95166 1.90015 2.00321 1.84824 1.96464 1.84545 1.89184 1.91991 1.87484 1.92963 1.98654 1.84747 1.90595 1.95155 1.98389 1.86579 1.89548 1.91286 1.85064 1.93247 1.93094 1.93361 1.88358 1.89071 1.89101 2.09148 2.11390 2.07770 2.09201 2.11413 2.07690 2.10441 2.08648 2.09223 2.10068 2.07366 2.10847 2.11477 2.07415 2.09414 2.09597 2.07567 2.11154 2.16272 2.03320 2.08698 2.09640 2.09037 2.09636 2.10102 2.08922 2.09294 2.11770 2.11869 2.04679 2.16786 2.03854 2.07369 2.08604 2.09799 2.09910 1.94098 1.94559 1.83489 1.91276 1.91424 1.91392 1.92677 1.82905 1.93902 1.91601 1.91896 1.93239 1.05302 -3.05933 -0.98119 0.03258 -3.08315 1.04012 -1.10017 3.11056 -0.93250 2.29490 -1.00528 -3.06722 1.12836 2.81037 -1.25300 0.83311 -1.20179 1.01803 3.10414 -2.99874 1.13052 -0.90521 1.01360 -1.14032 3.10713 -3.00303 1.17537 -0.91800 1.03854 -1.06624 3.12357 -1.02394 -3.12873 1.06108 -3.09956 -1.01207 1.08546 -0.91303 1.17446 -3.01119 1.12196 -3.07374 -0.97620 2.68978 -0.46841 -1.46352 1.66147 0.59650 -2.56169 -2.48574 0.67451 -0.28266 2.87759 1.73175 -1.39119 3.10923 -0.04422 -0.01611 3.11363 -3.11642 0.05409 0.00871 -3.10397 -3.11338 0.04475 0.00996 -3.11510 3.10172 -0.03950 -0.02137 3.12059 0.01008 3.14061 -3.11961 0.01091 0.00473 -3.13233 3.11683 -0.02024 -3.10147 0.01351 0.02340 3.13838 0.00938 -3.13604 -3.13259 0.00518 0.03742 3.09160 -3.07950 -0.02532 0.00349 3.13378 -3.12699 0.00330 -0.01087 -3.14116 3.12619 -0.00410 3.07476 0.01414 -0.06316 -3.12378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.009277 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.550133e-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 R45 R46 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 20 21 21 21 22 22 22 6 33 15 21 19 22 5 7 25 6 8 23 9 24 10 26 27 28 29 30 11 12 13 14 16 31 17 32 15 34 18 35 19 20 36 20 37 19 38 39 40 41 42 43 44 45 1.475 0.9904 1.4085 1.464 1.4069 1.4771 1.4811 1.4787 1.0298 1.5703 1.5481 1.1131 1.5223 1.1103 1.5263 1.1176 1.1106 1.1051 1.1051 1.1053 1.4188 1.4174 1.4167 1.4139 1.4134 1.0968 1.4128 1.0939 1.4149 1.0957 1.411 1.0941 1.4295 1.4141 1.0959 1.4147 1.0962 1.4114 1.0948 1.096 1.1072 1.1076 1.1001 1.1077 1.1009 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 15 19 5 5 7 4 4 4 6 6 8 1 1 1 5 5 9 4 4 4 10 10 26 5 5 5 28 28 29 6 6 11 7 7 13 9 9 16 9 9 17 10 10 15 10 10 18 2 2 13 11 11 20 12 12 20 14 14 19 3 3 15 16 16 17 2 2 2 40 40 41 3 3 3 43 43 44 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 33 21 22 7 25 25 6 8 23 8 23 23 5 9 24 9 24 24 10 26 27 26 27 27 28 29 30 29 30 30 11 12 12 13 14 14 16 31 31 17 32 32 15 34 34 18 35 35 13 19 19 20 36 36 20 37 37 19 38 38 15 18 18 17 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.4991 117.5019 117.8422 116.304 111.7916 111.81 108.8711 114.7751 105.8972 112.5665 105.7342 108.395 109.9993 107.4165 110.5597 113.8256 105.8538 109.2029 111.8081 113.6634 106.8968 108.6101 109.6048 106.0395 110.7305 110.6322 110.7859 107.9211 108.3252 108.3471 119.8329 121.1157 119.0449 119.8653 121.1271 118.9993 120.572 119.547 119.8775 120.3605 118.8115 120.8069 121.1659 118.8347 119.9926 120.0899 118.9309 120.9791 123.9141 116.495 119.5744 120.1155 119.7704 120.1111 120.3784 119.7044 119.9167 121.3314 121.3937 117.2746 124.2114 116.7928 118.8181 119.5215 120.2059 120.2694 111.2047 111.4742 105.1285 109.5995 109.6769 109.662 110.4032 104.7949 111.0943 109.7751 109.9457 110.7229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 33 33 33 21 21 15 15 15 22 22 19 19 19 7 7 7 25 25 25 5 5 5 25 25 25 4 4 4 8 8 8 23 23 23 4 4 4 6 6 6 23 23 23 1 1 5 5 24 24 4 4 26 26 27 27 6 6 12 12 6 6 11 11 7 7 14 14 7 7 13 13 9 9 31 31 9 9 32 32 10 10 34 34 10 10 35 35 2 2 13 13 11 11 36 36 12 12 37 37 14 14 38 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 15 15 21 21 21 19 19 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 5 9 24 13 19 40 41 42 15 18 43 44 45 6 8 23 6 8 23 10 26 27 10 26 27 1 9 24 1 9 24 1 9 24 28 29 30 28 29 30 28 29 30 11 12 11 12 11 12 13 14 13 14 13 14 16 31 16 31 17 32 17 32 15 34 15 34 18 35 18 35 20 36 20 36 20 37 20 37 2 19 2 19 19 38 19 38 3 18 3 18 17 39 17 39 16 39 16 39 3 15 3 60.3265 -175.2917 -56.2249 1.775 -176.7348 59.6831 -62.9506 178.3048 -53.395 131.52 -57.478 -175.6158 64.7703 161.0424 -71.7701 47.7562 -68.8694 58.3181 177.8444 -171.8459 64.7443 -51.8958 58.0746 -65.3352 178.0246 -172.0589 67.3495 -52.5962 59.5059 -61.0857 178.9686 -58.6657 -179.2573 60.797 -177.6329 -58.0252 62.1524 -52.3534 67.2543 -172.5681 64.2412 -176.1511 -55.9736 154.0974 -26.8425 -83.8729 95.1872 34.1634 -146.7764 -142.317 38.7421 -16.0967 164.9624 99.3342 -79.6066 178.1531 -2.5248 -0.9265 178.3956 -178.5646 3.0923 0.5028 -177.8403 -178.395 2.5553 0.5684 -178.4814 177.7235 -2.252 -1.2263 178.7982 0.5789 179.9433 -178.741 0.6235 0.2689 -179.4694 178.5787 -1.1597 -177.6847 0.7817 1.3542 179.8206 0.5376 -179.6684 -179.4874 0.3066 2.1255 177.1178 -176.4526 -1.4602 0.2007 179.5535 -179.1616 0.1912 -0.623 -179.9754 179.1148 -0.2376 176.1775 0.8159 -3.6247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 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231.4369 123.5830 -45.3877 25.3547 -53.6568 20.6935 -1841.9939 -1800.8598 -466.8669 124.1421 -29.6939 -2.7321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:8,22,21,20,16,17,11,12,14,18,13,7,5,10,9,19,15,6,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:45OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s10;s10;s2s13;s11;s12;s14;s3s15s18;s16s17;s2;s3;s5;s6;s4;s7;s7;s8;s8;s8;s11;s12;s1;s13;s14;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.904311 0.000000 10.072463 2.850919 0.000000 3.775611 6.141643 6.477564 0.000000 2.495131 7.469316 7.937105 1.481139 0.000000 1.475010 8.609066 8.667987 2.482741 1.570265 0.000000 4.960725 5.039525 5.783007 1.478685 2.514226 3.831804 0.000000 3.012723 7.866557 8.775373 2.551900 1.548111 2.593870 3.213125 0.000000 2.416034 8.864224 8.841730 3.081975 2.591209 1.522299 4.540231 3.127677 0.000000 6.200550 3.778335 4.256843 2.488590 3.846731 4.917199 1.526322 4.625380 5.414071 0.000000 3.706553 8.337554 8.000508 3.227469 3.375527 2.545429 4.641374 4.093281 1.418778 5.123686 0.000000 2.770438 9.879425 10.049757 4.220447 3.492512 2.560526 5.595415 3.441944 1.417357 6.571013 2.444261 0.000000 7.443605 2.491942 3.774339 3.714650 4.998706 6.194523 2.547627 5.484382 6.600818 1.416740 6.280055 7.648604 0.000000 6.392791 4.240888 3.711384 2.938449 4.343399 5.027932 2.561273 5.422024 5.447069 1.413940 4.894948 6.744854 2.438988 0.000000 8.644785 1.408517 2.506875 4.886007 6.261866 7.326018 3.857976 6.832320 7.631687 2.466555 7.103988 8.727248 1.414906 2.834600 0.000000 4.839431 8.895431 8.509380 4.414870 4.626841 3.849433 5.737741 5.062431 2.459795 6.067284 1.413420 2.825950 7.066646 5.820393 7.765810 0.000000 4.162619 10.358916 10.461815 5.186639 4.713505 3.856973 6.536151 4.554621 2.455390 7.333218 2.820330 1.412756 8.310323 7.445040 9.277548 2.443827 0.000000 7.749445 3.705372 2.400298 4.314610 5.742722 6.360994 3.854284 6.776173 6.653426 2.447568 5.910458 7.943717 2.808368 1.410989 2.445534 6.650739 8.510308 0.000000 8.786244 2.413296 1.406882 5.137876 6.584538 7.405101 4.379657 7.405479 7.664593 2.853858 6.952112 8.870729 2.458062 2.460474 1.429526 7.589868 9.381449 1.411380 0.000000 5.026831 9.902865 9.756090 5.270814 5.183597 4.366513 6.600352 5.259474 2.844563 7.115233 2.450091 2.453281 8.049621 7.047552 8.840709 1.414058 1.414674 7.939450 8.803288 0.000000 10.098686 1.464003 4.312710 6.433497 7.608356 8.900922 5.227837 7.732233 9.172329 4.292563 8.811832 10.049678 2.876952 5.124832 2.455944 9.360920 10.539682 4.899281 3.748514 10.216713 0.000000 11.188765 2.925355 1.477136 7.564009 8.982153 9.832074 6.669370 9.775973 10.125107 5.179362 9.367329 11.337191 4.462641 4.821500 3.110470 9.932592 11.811265 3.597767 2.470304 11.162214 4.286492 0.000000 2.678195 7.664102 8.149627 2.082319 1.113137 2.157033 2.637249 2.173321 3.500927 4.024381 4.308945 4.391594 5.174943 4.532147 6.452894 5.630928 5.694621 5.937766 6.782205 6.221059 7.796794 9.076249 0.000000 2.135108 8.502283 8.244491 2.611783 2.156634 1.110299 3.896051 3.511007 2.159173 4.763130 2.683983 3.400673 6.137657 4.596503 7.150791 4.072905 4.573710 5.869837 7.041265 4.848164 8.958219 9.407513 2.429932 0.000000 4.153134 6.056509 6.361697 1.029761 2.094422 2.778632 2.092454 2.790925 2.829539 2.717705 2.687816 3.889305 3.790366 3.090777 4.855668 3.667214 4.622759 4.324532 5.087853 4.534040 6.356949 7.552043 2.967801 3.025681 0.000000 5.361033 4.980395 6.240892 2.182220 2.885472 4.365709 1.117594 3.013785 4.966045 2.160420 5.185986 5.807320 2.613593 3.448968 4.023336 6.157655 6.693131 4.601294 4.851159 6.849456 4.854973 7.034637 3.074439 4.665915 2.545659 0.000000 4.918610 5.546867 6.234156 2.091553 2.681741 3.990491 1.110611 3.512857 5.006470 2.168101 5.272566 6.083021 3.131160 3.003159 4.380940 6.495252 7.170642 4.274904 4.849002 7.352806 5.731699 6.979616 2.322493 3.936089 2.973915 1.779992 0.000000 2.628530 8.937225 9.835296 3.493940 2.197503 2.793067 4.199405 1.105088 3.391983 5.655969 4.603250 3.394908 6.541664 6.401015 7.902589 5.544308 4.592531 7.780280 8.460663 5.543582 8.766359 10.826570 2.545909 3.794087 3.786202 4.019703 4.318021 0.000000 3.485395 7.857531 8.759756 2.819492 2.196281 2.909431 3.612382 1.105125 2.869217 4.826655 3.686399 2.965930 5.600503 5.584453 6.875450 4.403749 3.824876 6.858713 7.441960 4.465331 7.715106 9.840087 3.099006 3.881094 2.637766 3.343446 4.183622 1.787205 0.000000 3.973445 7.361380 8.584507 2.852561 2.198402 3.550915 2.970879 1.105346 4.168905 4.405007 4.999037 4.515324 5.045497 5.433111 6.442586 5.948099 5.551442 6.744237 7.195840 6.191526 7.069543 9.460023 2.492715 4.336125 3.182896 2.448588 3.207106 1.791958 1.792236 0.000000 4.077041 7.707636 7.129272 2.898015 3.399496 2.741990 4.213231 4.429102 2.179594 4.472813 1.096791 3.438045 5.695375 4.016552 6.414884 2.178345 3.916954 4.977526 6.114184 3.442621 8.323792 8.494103 4.188625 2.479751 2.474231 4.941619 4.800986 5.061827 4.195866 5.213643 0.000000 2.403486 10.452343 10.789952 4.633650 3.594873 2.753546 5.918792 3.298642 2.167917 7.070677 3.430395 1.093881 8.138721 7.367157 9.312917 3.919510 2.185265 8.642719 9.550414 3.448517 10.523342 12.019797 4.328644 3.713594 4.485094 6.042709 6.269369 2.904873 3.016464 4.358386 4.334304 0.000000 0.990407 9.970928 10.163826 3.969646 2.664384 2.020790 4.958312 3.302977 3.278842 6.240380 4.472839 3.751928 7.487027 6.454024 8.705944 5.699362 5.149914 7.824634 8.859716 5.983830 10.159674 11.194932 2.418093 2.371930 4.556055 5.394044 4.694766 2.877407 4.018423 4.080937 4.663892 3.335133 0.000000 7.595447 2.757423 4.677659 4.012295 5.101343 6.455475 2.730054 5.294428 6.882735 2.169133 6.728652 7.793225 1.095729 3.427008 2.180042 7.496793 8.469839 3.903986 3.453309 8.335329 2.542998 5.197267 5.258917 6.562217 4.102609 2.336343 3.278607 6.323373 5.417948 4.669432 6.287961 8.183133 7.626442 0.000000 5.654017 5.334624 4.584552 2.640020 3.899502 4.302213 2.754772 5.183839 4.773853 2.166316 4.229774 6.144148 3.426643 1.094076 3.928555 5.272549 6.903630 2.185654 3.453736 6.537956 6.191787 5.733614 4.076748 3.710946 2.886460 3.801710 3.059543 6.067260 5.393738 5.389184 3.267610 6.770065 5.716249 4.323241 0.000000 5.812249 8.734792 8.100032 4.942416 5.409322 4.720829 6.151380 5.939943 3.449542 6.215666 2.176478 3.921838 7.136440 5.800172 7.646568 1.095928 3.439274 6.417410 7.329327 2.180717 9.316574 9.558136 6.386762 4.772919 4.134887 6.622417 6.962362 6.518930 5.275295 6.746418 2.503960 5.015300 6.623001 7.666394 5.309876 0.000000 4.792681 11.245222 11.468436 6.134801 5.543436 4.734141 7.436781 5.159824 3.445630 8.297176 3.916446 2.175375 9.218524 8.485715 10.214409 3.438094 1.096178 9.558285 10.384325 2.179389 11.338576 12.808454 6.489274 5.523359 5.586424 7.492145 8.058185 5.036234 4.401835 6.118303 5.012993 2.516271 5.769987 9.297672 7.971829 4.346961 0.000000 8.160792 4.557614 2.563841 4.998705 6.377721 6.776445 4.748685 7.528346 7.011623 3.448693 6.142922 8.340458 3.902796 2.190603 3.424001 6.822414 8.853391 1.094771 2.146312 8.181004 5.851529 3.779538 6.570051 6.151152 4.985660 5.583828 5.103401 8.491227 7.596836 7.605245 5.129756 9.094604 8.245553 4.998427 2.544428 6.470786 9.926145 0.000000 6.088400 10.485309 10.300032 6.257630 6.241945 5.462450 7.533034 6.235373 3.940517 7.948763 3.444048 3.446646 8.793550 7.855795 9.496744 2.181757 2.182992 8.637760 9.438017 1.095956 10.795906 11.724544 7.294957 5.923018 5.452237 7.735106 8.341107 6.516376 5.364684 7.123407 4.348646 4.356270 7.054944 9.074661 7.400536 2.515249 2.513823 8.838370 0.000000 9.633154 2.131165 4.784571 6.035115 7.162266 8.444187 4.953158 7.131478 8.589047 4.180357 8.248596 9.360022 2.850064 5.127784 2.765720 8.705519 9.770770 5.081942 4.087489 9.461817 1.107223 5.037301 7.477300 8.614185 5.833501 4.444279 5.614942 8.169325 6.995374 6.488837 7.874594 9.837767 9.779262 2.345872 6.141266 8.693131 10.517251 6.071185 9.998120 0.000000 9.875728 2.134815 4.859404 6.328511 7.387572 8.771515 4.984581 7.493683 9.211782 4.235530 8.999680 10.097781 2.875294 5.209123 2.793211 9.684461 10.717702 5.160044 4.139542 10.524840 1.107638 4.730869 7.433690 8.835748 6.417152 4.556717 5.304294 8.473188 7.620805 6.734001 8.512545 10.473023 9.839903 2.334099 6.234996 9.745039 11.511224 6.158445 11.185902 1.809857 0.000000 11.188839 2.047974 4.730751 7.520824 8.699195 9.985706 6.327806 8.782433 10.215042 5.362649 9.811821 11.067458 3.950276 6.110204 3.332933 10.290925 11.499850 5.730654 4.460038 11.132062 1.100104 4.452015 8.893624 10.042607 7.408104 5.935706 6.819342 9.810934 8.729183 8.099383 9.325380 11.555310 11.257299 3.636761 7.192151 10.190250 12.277575 6.602832 11.655027 1.804564 1.804739 0.000000 11.066407 3.396254 2.132997 7.551306 8.906785 9.770704 6.592726 9.782159 10.220272 5.170800 9.552507 11.484083 4.572096 4.787221 3.386836 10.252143 12.074627 3.658719 2.754800 11.508770 4.673347 1.107665 8.867399 9.281728 7.686722 7.028242 6.726946 10.790353 9.968236 9.445593 8.634521 12.107217 10.977542 5.313879 5.635091 9.949411 13.092465 3.814155 12.149104 5.513513 4.872338 4.926039 0.000000 12.051291 3.859521 2.055348 8.466466 9.905897 10.668857 7.660725 10.733524 10.887444 6.150168 10.034539 12.104393 5.489281 5.659213 4.117025 10.512490 12.506001 4.334900 3.339895 11.765377 5.188263 1.100908 10.034784 10.201819 8.398341 8.057691 7.996542 11.789595 10.752016 10.464694 9.140848 12.838361 12.085857 6.240426 6.500227 10.041620 13.508931 4.287156 12.265904 5.907571 5.717507 5.210923 1.806671 0.000000 11.443544 2.267824 2.137275 7.729274 9.125362 10.103984 6.715760 9.762949 10.387036 5.280106 9.696112 11.529787 4.303026 5.208504 2.935726 10.237772 11.992366 4.145554 2.814116 11.391502 3.461104 1.101970 9.235986 9.787817 7.692925 6.907187 7.067236 10.826017 9.802129 9.345371 8.900865 12.176469 11.458512 4.839025 6.216267 9.910291 12.947297 4.549269 11.939984 4.294769 3.962853 3.457925 1.809429 1.812427 0.000000 0.5206309 0.1061843 0.0999816 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13127 LenP2D= 40580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.72D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.392450265709 -978.509541448379 -0.117091182670 -978.742380832295 -0.232839383916 -978.757059041210 -0.014678208915 -978.770667035298 -0.013607994088 -978.772227348405 -0.001560313107 -978.772263947806 -0.000036599401 -978.772270924799 -0.000006976993 -978.772358249582 -0.000087324783 -978.772358367230 -0.000000117648 -978.772358667237 -0.000000300006 -978.772358804591 -0.000000137354 -978.772358816553 -0.000000011962 -978.772358816868 -0.000000000315 -978.772358816887 -0.000000000020 -978.772358816919 -0.000000000031 -978.772358817 16 9.755345960437e+02 -5.801220526416e+03 2.087697003099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.56999386e-01 -5.22736853e-01 1.27743540e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 6 6 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 1 0.024852516 -0.001707064 0.012539256 -0.030907998 0.019565846 -0.005857002 -0.012592978 0.025954249 -0.027567536 -0.011204210 -0.015558582 -0.012548288 -0.000242555 0.018644578 0.006724927 -0.004370611 0.006913550 -0.007175957 -0.009019904 -0.000087731 -0.002726448 0.016299418 -0.009857009 0.014312915 -0.006272020 -0.034948434 -0.000727689 0.018899691 -0.014803748 0.002723886 -0.009033264 0.009330779 -0.012851064 0.013037941 0.009480881 0.016761732 0.007731721 -0.006303265 -0.000390052 -0.004954404 -0.008202394 -0.010770908 0.020835030 0.000735411 0.013112143 -0.006422924 0.008618172 -0.007809894 0.006400006 0.004771881 0.006972112 0.000893515 -0.007067898 -0.004392584 0.000680045 -0.011497569 -0.002219628 0.002229015 0.014072631 0.000037800 -0.001886976 0.016977504 0.010787392 -0.012410963 -0.001519260 0.007382650 -0.004070178 -0.007420483 -0.004003138 -0.012458355 0.000921302 -0.007064539 0.002485279 0.010242526 -0.004081507 0.001856561 0.001259315 0.012834776 0.003026899 -0.005667415 -0.002586804 0.007701931 -0.000157435 0.001960996 -0.000617052 0.005696674 -0.002197952 -0.005138718 -0.002567299 0.002539744 -0.003335408 -0.004941242 -0.003446451 0.001239391 -0.007818054 -0.000678007 0.002358807 -0.017272538 0.000855753 0.000256539 0.004400542 0.004644950 0.004134186 -0.004669860 -0.001341203 -0.002991738 0.004086631 -0.004520460 0.004485815 0.002673361 0.004327841 -0.005914161 0.000910264 -0.003924247 0.001299276 0.006857540 -0.000277557 0.009101282 -0.001948734 -0.000334078 0.005433015 -0.005936013 0.005319735 -0.005340052 0.003635014 -0.001420726 -0.002642720 -0.010083832 0.001492148 -0.002248637 0.003729962 -0.003864164 -0.001162053 0.000557247 0.009447128 0.034948434 0.009551079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.805767410441 -978.805820434464 -0.000053024023 -978.805966450216 -0.000146015752 -978.805962271650 0.000004178566 -978.805967667802 -0.000005396153 -978.805967657260 0.000000010543 -978.805967714588 -0.000000057329 -978.805967716697 -0.000000002109 -978.805967716824 -0.000000000127 -978.805967716842 -0.000000000018 -978.805967717 10 9.738887288494e+02 -5.701500293626e+03 2.038998680404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795722 -18.771359 -18.761714 -13.981327 -9.963146 -9.955060 -9.953121 -9.952136 -9.934070 -9.929523 -9.926685 -9.908915 -9.908757 -9.903970 -9.901653 -9.900910 -9.900392 -9.899814 -9.897424 -9.895290 -9.892301 -9.879311 -0.972287 -0.941636 -0.930164 -0.828400 -0.772681 -0.769034 -0.709791 -0.687541 -0.679336 -0.668153 -0.663978 -0.638797 -0.624068 -0.609789 -0.583022 -0.548484 -0.544794 -0.540112 -0.519870 -0.510440 -0.476834 -0.454205 -0.451531 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22.787915 22.799562 31.523242 41.531325 41.557214 41.567221 29.116547 29.117368 29.118116 22.048407 15.955980 15.958340 15.956275 15.958857 15.959492 15.958618 15.957939 15.954958 15.954632 15.953453 15.955864 15.956060 15.955993 15.954736 15.954381 15.954535 15.954444 15.956344 2.503252 2.576517 2.509914 1.730625 1.530982 1.552595 1.589751 1.685769 1.665482 1.596834 1.587683 1.637865 1.566649 1.576667 1.676985 1.409353 1.472509 1.439986 1.591434 1.492746 1.488325 1.370109 1.299801 1.510045 1.378139 1.344859 1.173635 1.232347 1.279987 1.229825 1.280860 1.319707 1.325566 1.338132 1.341806 1.259369 1.341505 1.254734 1.213138 1.310231 1.270528 1.118802 1.463547 1.231978 1.211097 1.359685 1.682226 1.906230 1.508761 1.878365 1.755731 1.624777 1.927404 1.863693 1.237190 1.460784 1.582849 1.825077 1.738587 1.426735 1.410477 1.495426 1.610209 1.947344 1.489399 1.904229 1.463196 1.303335 1.206345 1.595302 1.185103 1.401065 1.390733 1.453109 1.428519 1.292084 1.320994 1.155858 1.338870 1.299692 1.396389 1.322259 1.276559 1.244700 1.536461 1.398513 1.644486 1.242250 1.325623 1.520248 1.488692 1.135136 1.317040 1.560271 1.602642 1.378544 1.508258 1.473958 1.597832 1.580944 1.233201 1.229908 1.355304 1.230495 1.325168 1.554798 1.247558 1.383677 1.422150 1.481288 1.566641 1.607023 1.542912 1.538282 1.917899 1.656111 1.799264 1.929549 1.823621 1.443682 1.525084 1.818834 1.966321 1.661923 1.634095 2.183882 1.870171 2.024932 2.005260 1.994556 1.931502 1.709316 1.763885 1.716934 2.069088 1.962608 1.998910 1.896024 1.960691 2.063411 2.126121 1.768102 1.933191 1.837863 1.846570 2.118119 1.816041 2.075969 1.947925 2.054891 1.840437 2.255149 1.866010 2.214562 2.683045 2.208744 2.349481 2.812749 2.542872 2.566148 2.291407 1.875336 2.130056 2.532850 2.688613 2.543865 2.537443 2.515592 2.597907 2.644763 2.601355 2.654163 2.709888 2.580576 2.663311 2.856268 2.911882 2.959831 2.913404 2.924430 2.904146 2.854310 2.826014 2.994713 2.764020 2.863198 2.912041 2.912973 2.790520 2.598641 2.844765 2.908209 2.840283 2.659659 2.846846 2.755105 2.758488 2.841141 2.689663 2.749001 2.788182 2.850310 2.637194 2.627620 2.665221 2.671779 2.796619 2.826100 2.784795 2.935965 2.746353 2.786385 2.883110 2.809098 2.877319 2.888753 2.908336 2.961091 3.664581 4.898802 5.401777 5.408189 57.408159 57.408013 57.390508 57.414889 57.392918 57.410698 57.406207 57.408160 57.408637 57.402958 57.391286 57.385064 57.385569 57.392113 57.397525 57.398488 57.382940 57.383944 80.072547 105.847609 105.841832 105.841644 9.738887288494D+02 PT7026.600S Wed May 3 07:52:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N C C 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 H -0.438928 -0.226075 -0.267080 -0.272463 -0.123735 -0.253586 -0.555049 -0.765190 0.437330 0.540762 -0.467852 -0.359724 -0.575162 -0.435962 0.214561 -0.243836 -0.252376 -0.355813 0.222204 -0.246004 -0.562761 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0.81403 0.74785 0.55972 0.90308 0.80231 0.91719 0.15112 0.23748 0.08625 1.17442 0.81392 0.76934 0.32122 0.83255 0.82404 0.88301 0.06481 0.16967 -0.10115 1.17442 0.81415 0.75491 0.52370 0.87937 0.89900 0.82540 0.07020 0.08333 0.20881 1.17442 0.81413 0.75456 0.52571 0.89207 0.89490 0.81642 0.17043 0.03296 0.15714 1.17437 0.81405 0.75127 0.54470 0.88847 0.79208 0.93910 0.03599 0.20911 0.17656 1.17440 0.81399 0.76535 0.34897 0.82229 0.83131 0.88981 0.00219 0.15387 0.01805 1.17442 0.81417 0.75497 0.53556 0.87441 0.91089 0.81688 0.05818 0.15325 0.14899 1.17435 0.81431 0.74812 0.68686 0.97477 0.96263 0.69624 0.22196 0.19373 0.06211 1.17437 0.81433 0.74834 0.68712 0.71262 0.94582 0.96845 0.08062 0.19218 0.19667 0.51754 0.28921 0.51462 0.26638 0.50161 0.22063 0.51540 0.28949 0.51304 0.26913 0.50712 0.26272 0.50929 0.25951 0.51168 0.27310 0.51489 0.23044 0.51245 0.21946 0.49012 0.17167 0.51563 0.24159 0.51238 0.22367 0.51618 0.25635 0.51631 0.26028 0.51183 0.23874 0.51611 0.25708 0.51146 0.26235 0.51199 0.26835 0.51314 0.24351 0.51285 0.27839 0.51449 0.25757 0.50939 0.23414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N C C 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 H -0.459878 -0.286849 -0.286914 -0.324086 -0.106969 -0.226569 -0.497352 -0.710906 0.422620 0.480194 -0.440190 -0.371964 -0.593361 -0.393387 0.248149 -0.233275 -0.232745 -0.325706 0.179763 -0.241727 -0.535058 -0.520514 0.193252 0.219003 0.277767 0.195108 0.217829 0.230159 0.231195 0.215215 0.254670 0.268096 0.338218 0.242773 0.263951 0.227475 0.223410 0.249433 0.226811 0.226187 0.219655 0.243357 0.208754 0.227941 0.256465 0.00000 -6.63078057e-01 -4.97316985e-01 1.45171074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6854 -1.2641 3.6899 4.2489 -131.4465 -123.8076 -122.1630 4.1786 -6.4014 0.3383 -5.6408 1.9981 3.6427 4.1786 -6.4014 0.3383 -156.7129 -20.7883 17.0004 42.0817 29.2489 66.8601 -49.6422 12.0554 -0.9380 -33.5577 -10740.3227 -1196.7376 -1537.8274 521.7351 472.0537 214.2892 130.8563 293.3023 208.2294 -2046.9396 -2094.5509 -470.3058 94.6574 87.3658 59.8522 0 -978.8059677 7.911E-9 1.564E-5 -4.1938236,1.4855667,2.708257,3.1067046,-4.7593108,0.2515044 C01[X(C18H23N1O3)] -0.6630781 -0.497317 1.4517107 @ 0.000002621 0.000004922 0.000008647 -0.000026274 -0.000036377 0.000048813 -0.000021332 -0.000041381 -0.000002479 0.000000569 0.000023879 0.000014734 0.000002760 0.000011262 -0.000004874 0.000003429 0.000003612 0.000001742 0.000010253 0.000013649 -0.000025926 -0.000015850 0.000007150 0.000024446 -0.000014067 -0.000029647 0.000001177 0.000007149 -0.000008447 0.000012126 0.000004902 0.000016219 0.000006146 0.000025235 0.000032351 0.000002038 0.000029352 -0.000021647 -0.000014790 -0.000034296 0.000007675 -0.000012561 0.000029668 0.000019552 0.000003127 0.000001611 -0.000011058 -0.000000834 -0.000010178 -0.000017594 -0.000005487 0.000016908 -0.000017394 0.000030398 -0.000009106 0.000025343 -0.000032598 -0.000003137 -0.000003747 -0.000008473 -0.000024826 0.000052605 -0.000047972 0.000040413 0.000019174 -0.000026671 -0.000008524 -0.000014907 0.000008596 0.000000757 -0.000008415 0.000008739 0.000001531 -0.000013097 0.000000066 -0.000007346 0.000008791 0.000003260 -0.000004793 -0.000002712 0.000012259 0.000003240 0.000005169 -0.000012745 -0.000001046 0.000005761 0.000004360 0.000010951 0.000011608 -0.000010760 -0.000004702 -0.000012125 -0.000004456 -0.000002600 -0.000005275 -0.000000807 -0.000006654 -0.000010391 0.000008864 -0.000008717 0.000011800 -0.000001530 0.000007340 -0.000004456 0.000008695 -0.000001252 -0.000011313 -0.000005729 -0.000000375 -0.000004002 -0.000004080 -0.000000148 -0.000003593 -0.000003469 0.000000211 -0.000008399 -0.000007676 0.000008284 -0.000001883 0.000006304 0.000001407 0.000003583 0.000007256 0.000010276 0.000008140 -0.000004631 0.000000891 -0.000003553 -0.000001430 -0.000004521 0.000005612 0.000013277 -0.000010013 -0.000006444 0.000004905 278.1974999999998 AuxInfo=1/0/N:8,22,21,20,16,17,11,12,14,18,13,7,5,10,9,19,15,6,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:45OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s10;s10;s2s13;s11;s12;s14;s3s15s18;s16s17;s2;s3;s5;s6;s4;s7;s7;s8;s8;s8;s11;s12;s1;s13;s14;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000029315 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:8,22,21,20,16,17,11,12,14,18,13,7,5,10,9,19,15,6,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:45OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s10;s10;s2s13;s11;s12;s14;s3s15s18;s16s17;s2;s3;s5;s6;s4;s7;s7;s8;s8;s8;s11;s12;s1;s13;s14;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32179.inp" -scrdir="/scratch/" chk=000029315-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000055 0.074344 0.025817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.8069473718 266 620 266 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:8,22,21,20,16,17,11,12,14,18,13,7,5,10,9,19,15,6,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:45OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s10;s10;s2s13;s11;s12;s14;s3s15s18;s16s17;s2;s3;s5;s6;s4;s7;s7;s8;s8;s8;s11;s12;s1;s13;s14;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.904310 0.000000 10.072463 2.850919 0.000000 3.775610 6.141642 6.477564 0.000000 2.495131 7.469315 7.937104 1.481139 0.000000 1.475010 8.609065 8.667987 2.482742 1.570266 0.000000 4.960725 5.039524 5.783007 1.478685 2.514226 3.831805 0.000000 3.012722 7.866556 8.775372 2.551899 1.548111 2.593869 3.213126 0.000000 2.416034 8.864223 8.841729 3.081974 2.591209 1.522299 4.540231 3.127677 0.000000 6.200550 3.778334 4.256842 2.488590 3.846731 4.917199 1.526322 4.625380 5.414071 0.000000 3.706553 8.337553 8.000507 3.227469 3.375528 2.545429 4.641375 4.093281 1.418778 5.123687 0.000000 2.770439 9.879425 10.049757 4.220447 3.492512 2.560526 5.595415 3.441944 1.417357 6.571013 2.444261 0.000000 7.443605 2.491942 3.774339 3.714650 4.998705 6.194523 2.547627 5.484381 6.600817 1.416740 6.280055 7.648604 0.000000 6.392791 4.240888 3.711384 2.938448 4.343398 5.027932 2.561272 5.422023 5.447068 1.413939 4.894948 6.744854 2.438988 0.000000 8.644784 1.408516 2.506875 4.886007 6.261865 7.326018 3.857975 6.832319 7.631686 2.466555 7.103988 8.727248 1.414906 2.834600 0.000000 4.839431 8.895430 8.509379 4.414870 4.626841 3.849433 5.737741 5.062431 2.459795 6.067284 1.413419 2.825950 7.066646 5.820393 7.765810 0.000000 4.162620 10.358915 10.461814 5.186638 4.713505 3.856972 6.536151 4.554621 2.455390 7.333218 2.820330 1.412756 8.310322 7.445039 9.277547 2.443827 0.000000 7.749445 3.705371 2.400298 4.314611 5.742721 6.360995 3.854284 6.776173 6.653426 2.447568 5.910459 7.943717 2.808368 1.410989 2.445534 6.650739 8.510308 0.000000 8.786243 2.413296 1.406882 5.137876 6.584537 7.405101 4.379657 7.405479 7.664593 2.853858 6.952112 8.870729 2.458062 2.460474 1.429527 7.589868 9.381449 1.411380 0.000000 5.026832 9.902865 9.756090 5.270814 5.183597 4.366513 6.600353 5.259474 2.844563 7.115234 2.450091 2.453282 8.049622 7.047552 8.840709 1.414059 1.414674 7.939451 8.803288 0.000000 10.098685 1.464003 4.312710 6.433497 7.608356 8.900923 5.227837 7.732233 9.172329 4.292563 8.811832 10.049678 2.876951 5.124832 2.455944 9.360920 10.539682 4.899280 3.748515 10.216714 0.000000 11.188765 2.925354 1.477137 7.564010 8.982153 9.832074 6.669369 9.775973 10.125107 5.179362 9.367330 11.337192 4.462641 4.821501 3.110470 9.932592 11.811265 3.597767 2.470304 11.162215 4.286491 0.000000 2.678194 7.664102 8.149627 2.082319 1.113137 2.157033 2.637250 2.173321 3.500927 4.024382 4.308945 4.391594 5.174943 4.532147 6.452894 5.630927 5.694621 5.937766 6.782205 6.221060 7.796795 9.076250 0.000000 2.135108 8.502282 8.244491 2.611783 2.156634 1.110299 3.896051 3.511006 2.159173 4.763130 2.683984 3.400673 6.137657 4.596502 7.150790 4.072905 4.573710 5.869837 7.041265 4.848165 8.958219 9.407513 2.429932 0.000000 4.153133 6.056509 6.361697 1.029761 2.094421 2.778632 2.092455 2.790924 2.829539 2.717706 2.687816 3.889305 3.790366 3.090777 4.855668 3.667214 4.622759 4.324532 5.087853 4.534041 6.356950 7.552043 2.967801 3.025680 0.000000 5.361033 4.980395 6.240892 2.182220 2.885471 4.365709 1.117594 3.013784 4.966044 2.160420 5.185986 5.807320 2.613593 3.448967 4.023335 6.157655 6.693130 4.601294 4.851159 6.849456 4.854974 7.034637 3.074438 4.665914 2.545658 0.000000 4.918609 5.546866 6.234156 2.091554 2.681741 3.990491 1.110611 3.512857 5.006470 2.168101 5.272566 6.083021 3.131160 3.003158 4.380939 6.495251 7.170641 4.274904 4.849001 7.352806 5.731699 6.979616 2.322493 3.936088 2.973915 1.779992 0.000000 2.628530 8.937224 9.835296 3.493940 2.197503 2.793067 4.199406 1.105088 3.391983 5.655969 4.603250 3.394908 6.541663 6.401015 7.902589 5.544308 4.592531 7.780280 8.460662 5.543583 8.766359 10.826570 2.545909 3.794087 3.786201 4.019702 4.318021 0.000000 3.485395 7.857531 8.759756 2.819492 2.196281 2.909431 3.612383 1.105125 2.869217 4.826656 3.686400 2.965930 5.600504 5.584454 6.875450 4.403749 3.824876 6.858713 7.441960 4.465331 7.715107 9.840088 3.099006 3.881094 2.637767 3.343446 4.183623 1.787204 0.000000 3.973445 7.361380 8.584507 2.852561 2.198402 3.550916 2.970880 1.105346 4.168905 4.405007 4.999037 4.515324 5.045496 5.433111 6.442586 5.948099 5.551441 6.744237 7.195840 6.191526 7.069543 9.460023 2.492715 4.336126 3.182896 2.448588 3.207106 1.791958 1.792236 0.000000 4.077041 7.707636 7.129271 2.898015 3.399496 2.741990 4.213231 4.429102 2.179594 4.472813 1.096792 3.438045 5.695375 4.016552 6.414884 2.178345 3.916954 4.977526 6.114184 3.442622 8.323792 8.494103 4.188625 2.479751 2.474231 4.941619 4.800985 5.061828 4.195867 5.213643 0.000000 2.403487 10.452342 10.789951 4.633650 3.594873 2.753546 5.918792 3.298642 2.167917 7.070677 3.430395 1.093881 8.138721 7.367156 9.312916 3.919509 2.185265 8.642719 9.550413 3.448517 10.523342 12.019797 4.328644 3.713594 4.485094 6.042708 6.269369 2.904873 3.016463 4.358386 4.334304 0.000000 0.990406 9.970928 10.163826 3.969646 2.664384 2.020790 4.958312 3.302976 3.278842 6.240381 4.472840 3.751928 7.487027 6.454024 8.705943 5.699362 5.149914 7.824634 8.859716 5.983830 10.159674 11.194932 2.418092 2.371930 4.556055 5.394043 4.694766 2.877406 4.018422 4.080937 4.663893 3.335133 0.000000 7.595447 2.757423 4.677659 4.012295 5.101342 6.455476 2.730054 5.294428 6.882735 2.169133 6.728653 7.793225 1.095729 3.427009 2.180042 7.496793 8.469839 3.903986 3.453310 8.335329 2.542998 5.197267 5.258917 6.562217 4.102609 2.336344 3.278607 6.323373 5.417948 4.669432 6.287961 8.183132 7.626442 0.000000 5.654017 5.334623 4.584551 2.640020 3.899501 4.302213 2.754771 5.183838 4.773853 2.166315 4.229774 6.144148 3.426642 1.094075 3.928555 5.272549 6.903630 2.185654 3.453735 6.537957 6.191786 5.733613 4.076749 3.710947 2.886459 3.801709 3.059543 6.067260 5.393739 5.389185 3.267610 6.770065 5.716250 4.323241 0.000000 5.812249 8.734792 8.100031 4.942415 5.409322 4.720828 6.151380 5.939942 3.449542 6.215666 2.176477 3.921838 7.136440 5.800172 7.646568 1.095928 3.439274 6.417410 7.329327 2.180718 9.316575 9.558136 6.386762 4.772919 4.134887 6.622417 6.962361 6.518930 5.275295 6.746418 2.503960 5.015299 6.623000 7.666394 5.309876 0.000000 4.792681 11.245222 11.468435 6.134801 5.543436 4.734140 7.436781 5.159824 3.445630 8.297176 3.916446 2.175375 9.218523 8.485715 10.214408 3.438094 1.096178 9.558285 10.384325 2.179389 11.338576 12.808455 6.489274 5.523359 5.586424 7.492145 8.058185 5.036234 4.401834 6.118303 5.012993 2.516270 5.769986 9.297673 7.971829 4.346961 0.000000 8.160792 4.557614 2.563841 4.998705 6.377721 6.776446 4.748685 7.528345 7.011623 3.448693 6.142922 8.340458 3.902796 2.190604 3.424002 6.822414 8.853391 1.094771 2.146311 8.181004 5.851529 3.779539 6.570052 6.151152 4.985660 5.583828 5.103401 8.491227 7.596837 7.605245 5.129756 9.094604 8.245553 4.998428 2.544428 6.470786 9.926145 0.000000 6.088400 10.485308 10.300031 6.257629 6.241945 5.462449 7.533035 6.235374 3.940516 7.948764 3.444047 3.446647 8.793550 7.855795 9.496744 2.181757 2.182992 8.637760 9.438017 1.095956 10.795907 11.724544 7.294957 5.923018 5.452237 7.735106 8.341107 6.516376 5.364684 7.123407 4.348646 4.356270 7.054944 9.074662 7.400536 2.515249 2.513824 8.838370 0.000000 9.633153 2.131165 4.784571 6.035115 7.162265 8.444187 4.953158 7.131478 8.589047 4.180357 8.248596 9.360022 2.850064 5.127783 2.765719 8.705519 9.770769 5.081942 4.087489 9.461816 1.107224 5.037300 7.477301 8.614184 5.833500 4.444279 5.614941 8.169325 6.995374 6.488837 7.874594 9.837766 9.779262 2.345872 6.141265 8.693130 10.517251 6.071185 9.998119 0.000000 9.875728 2.134815 4.859404 6.328512 7.387572 8.771516 4.984581 7.493684 9.211782 4.235530 8.999681 10.097781 2.875294 5.209123 2.793210 9.684460 10.717702 5.160044 4.139542 10.524840 1.107638 4.730869 7.433691 8.835748 6.417152 4.556718 5.304294 8.473188 7.620806 6.734001 8.512545 10.473023 9.839904 2.334099 6.234995 9.745039 11.511225 6.158446 11.185903 1.809857 0.000000 11.188839 2.047974 4.730752 7.520825 8.699194 9.985706 6.327805 8.782433 10.215042 5.362649 9.811821 11.067458 3.950276 6.110204 3.332932 10.290924 11.499850 5.730654 4.460039 11.132062 1.100104 4.452014 8.893624 10.042607 7.408104 5.935706 6.819342 9.810934 8.729183 8.099382 9.325380 11.555309 11.257299 3.636761 7.192150 10.190250 12.277575 6.602833 11.655027 1.804564 1.804738 0.000000 11.066406 3.396253 2.132997 7.551306 8.906784 9.770704 6.592725 9.782159 10.220271 5.170800 9.552507 11.484082 4.572096 4.787221 3.386836 10.252143 12.074626 3.658719 2.754799 11.508770 4.673346 1.107664 8.867399 9.281728 7.686722 7.028242 6.726946 10.790353 9.968236 9.445593 8.634520 12.107216 10.977542 5.313879 5.635090 9.949410 13.092465 3.814155 12.149103 5.513512 4.872337 4.926038 0.000000 12.051291 3.859522 2.055349 8.466466 9.905896 10.668857 7.660725 10.733524 10.887443 6.150167 10.034539 12.104393 5.489281 5.659213 4.117026 10.512489 12.506000 4.334900 3.339895 11.765378 5.188263 1.100908 10.034785 10.201819 8.398341 8.057691 7.996542 11.789595 10.752016 10.464694 9.140848 12.838361 12.085857 6.240426 6.500226 10.041619 13.508931 4.287156 12.265904 5.907571 5.717507 5.210923 1.806671 0.000000 11.443544 2.267824 2.137275 7.729275 9.125362 10.103985 6.715759 9.762949 10.387036 5.280106 9.696112 11.529787 4.303026 5.208505 2.935726 10.237772 11.992366 4.145554 2.814117 11.391503 3.461104 1.101970 9.235987 9.787818 7.692925 6.907188 7.067236 10.826017 9.802130 9.345371 8.900865 12.176469 11.458512 4.839025 6.216267 9.910291 12.947297 4.549269 11.939984 4.294769 3.962853 3.457925 1.809429 1.812427 0.000000 C18H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:8,22,21,20,16,17,11,12,14,18,13,7,5,10,9,19,15,6,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:45OOONCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s5;s6;s7;s9;s9;s10;s10;s2s13;s11;s12;s14;s3s15s18;s16s17;s2;s3;s5;s6;s4;s7;s7;s8;s8;s8;s11;s12;s1;s13;s14;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5206309 0.1061843 0.0999816 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80731 LenC2= 13127 LenP2D= 40580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.72D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -978.456874734204 -978.555023612755 -0.098148878551 -978.768988574403 -0.213964961647 -978.783669194364 -0.014680619961 -978.803929007059 -0.020259812695 -978.805829389019 -0.001900381961 -978.805893489328 -0.000064100308 -978.805908819430 -0.000015330103 -978.805914526466 -0.000005707035 -978.805914480367 0.000000046099 -978.805915125636 -0.000000645270 -978.805915286621 -0.000000160985 -978.805915311089 -0.000000024469 -978.805915311802 -0.000000000713 -978.805915311918 -0.000000000116 -978.805915311940 -0.000000000022 -978.805915312 16 9.738889538066e+02 -5.701500718931e+03 2.038998902441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063529. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.97D+02 8.12D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.27D+02 1.80D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.40D-01 6.54D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.81D-04 1.43D-03. 80 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.74D-08 1.70D-05. 5 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.45D-12 9.31D-08. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 7.34D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 628 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.843 -18.949 202.377 5.243 -3.908 169.399 424.142 -59.172 377.182 8.391 -13.088 309.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4291.700S Wed May 3 08:10:37 2017 -18.79571 -18.77136 -18.76172 -13.98133 -9.96315 -9.95506 -9.95313 -9.95214 -9.93408 -9.92952 -9.92668 -9.90891 -9.90875 -9.90396 -9.90164 -9.90090 -9.90038 -9.89981 -9.89742 -9.89528 -9.89229 -9.87932 -0.97228 -0.94164 -0.93017 -0.82840 -0.77267 -0.76903 -0.70979 -0.68754 -0.67933 -0.66815 -0.66398 -0.63879 -0.62407 -0.60979 -0.58302 -0.54848 -0.54479 -0.54011 -0.51987 -0.51044 -0.47683 -0.45420 -0.45152 -0.44804 -0.43709 -0.43043 -0.41723 -0.41624 -0.40040 -0.39678 -0.39088 -0.39027 -0.38668 -0.38161 -0.37448 -0.36697 -0.36638 -0.36397 -0.35749 -0.33776 -0.33391 -0.32676 -0.32321 -0.31535 -0.30963 -0.30907 -0.29841 -0.29251 -0.29083 -0.27824 -0.27393 -0.26800 -0.23340 -0.22694 -0.21927 -0.21261 -0.20590 -0.18121 -0.17053 -0.03438 -0.03250 -0.02956 -0.02360 0.02978 0.03829 0.06291 0.07931 0.08092 0.08526 0.09460 0.09918 0.10146 0.10946 0.11296 0.11961 0.13258 0.13324 0.13796 0.14134 0.14467 0.14877 0.15026 0.15787 0.16222 0.16812 0.17078 0.17243 0.17442 0.17852 0.18164 0.18625 0.19209 0.19289 0.19878 0.20424 0.20764 0.21308 0.21517 0.22313 0.22676 0.23618 0.24602 0.24767 0.25059 0.26477 0.26704 0.27485 0.28174 0.28395 0.28573 0.29489 0.30115 0.30240 0.30631 0.31428 0.32295 0.32593 0.33253 0.33905 0.34921 0.35104 0.35931 0.36512 0.36730 0.37713 0.38002 0.38232 0.38505 0.39011 0.39722 0.40644 0.40769 0.41212 0.41498 0.42264 0.42326 0.42516 0.43030 0.44376 0.45010 0.45286 0.46244 0.46513 0.47756 0.48067 0.49541 0.50537 0.51048 0.53014 0.53765 0.54361 0.57103 0.57647 0.59099 0.60014 0.60819 0.62247 0.63067 0.64168 0.64819 0.66031 0.66944 0.68064 0.71265 0.72603 0.73821 0.75218 0.76260 0.77711 0.78143 0.78349 0.82012 0.83607 0.84913 0.85474 0.86925 0.89791 0.90907 0.91363 0.91592 0.92662 0.93848 0.94634 0.95172 0.96024 0.98154 0.99213 1.01111 1.01557 1.03285 1.04353 1.04573 1.05760 1.06254 1.07151 1.07248 1.08760 1.09610 1.10957 1.11906 1.14161 1.14472 1.14818 1.16825 1.17209 1.17988 1.20137 1.21744 1.22249 1.23977 1.25448 1.30529 1.33064 1.35037 1.37521 1.39387 1.45585 1.50421 1.56361 1.74195 1.75050 1.79074 22.30029 22.33905 22.51141 22.51977 22.52954 22.54806 22.56311 22.57288 22.59590 22.63367 22.63786 22.65661 22.66865 22.67067 22.69318 22.72666 22.78792 22.79957 31.52324 41.53132 41.55722 41.56721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N C C 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 H -0.459871 -0.286787 -0.286932 -0.323961 -0.107224 -0.226521 -0.497450 -0.710879 0.422731 0.480398 -0.440255 -0.371924 -0.593168 -0.393427 0.247853 -0.233233 -0.232821 -0.325881 0.179968 -0.241696 -0.535109 -0.520441 0.193264 0.218985 0.277788 0.195100 0.217841 0.230190 0.231187 0.215219 0.254697 0.268048 0.338223 0.242717 0.263892 0.227450 0.223438 0.249464 0.226784 0.226196 0.219662 0.243370 0.208746 0.227924 0.256446 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 N C C C C C C C C C C C C C C C C C C -0.121648 -0.286787 -0.286932 -0.046172 0.086040 -0.007536 -0.084509 -0.034282 0.422731 0.480398 -0.185558 -0.103876 -0.350450 -0.129535 0.247853 -0.005784 -0.009382 -0.076417 0.179968 -0.014913 0.154118 0.172674 0.00000 -7.35590016e-01 -1.43693353e+00 4.34075172e-01 2.67842668e+02 -1.89491227e+01 2.02377331e+02 5.24312686e+00 -3.90823595e+00 1.69399033e+02 -10.0956 -4.9219 -1.0275 -0.0008 -0.0007 -0.0007 13.5202 17.7466 35.0025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1092 17.3333 34.9035 40.4250 63.9126 74.9772 91.5019 95.4580 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