Gaussian 09 GINC-KIMIK2068 CBGUSER 000056351 EM64L-G09RevD.01 24-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 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,11,12,8,9,5,6,14,7,13,10,4,3,2,1/E:(3,4)(5,6)(7,8)/CRV:1.3,2.3,11.3,12.3,15.1,16.1/rA:35O1O1NCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s3s4;s8;s9s11;s2s3s7;s3;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17311.inp" -scrdir="/scratch/" chk=000056351.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 000056351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 14 14 14 15 15 16 16 10 13 10 13 14 5 6 7 10 8 17 18 9 19 20 13 21 22 11 23 24 12 25 26 12 27 28 29 30 15 31 32 16 33 34 35 1.2241 1.2227 1.3788 1.3759 1.4502 1.5397 1.5438 1.5448 1.527 1.5298 1.098 1.0989 1.5283 1.0983 1.0991 1.5023 1.0961 1.094 1.5274 1.0978 1.0952 1.5267 1.0976 1.0957 1.5241 1.0971 1.0974 1.0971 1.0972 1.4926 1.0954 1.0955 1.3379 1.0873 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 9 9 19 4 4 4 13 13 21 5 5 5 11 11 23 6 6 6 12 12 25 1 1 3 8 8 8 12 12 27 9 9 9 11 11 29 2 2 3 3 3 3 15 15 31 14 14 16 15 15 34 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 14 6 7 10 7 10 10 8 17 18 17 18 18 9 19 20 19 20 20 13 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 3 4 4 12 27 28 27 28 28 11 29 30 29 30 30 3 7 7 15 31 32 31 32 32 16 33 33 34 35 35 113.5791 123.3805 122.9804 115.5909 110.0441 110.3061 110.7174 107.2291 102.0643 115.9069 109.8911 108.6385 108.6973 107.7097 105.4732 115.0267 110.3949 108.834 109.4082 108.0529 104.5763 105.039 112.223 112.8782 107.414 110.2179 108.8793 112.8908 107.4991 111.7386 107.0995 110.9347 106.2821 112.7736 107.6846 111.516 107.1848 110.9321 106.3897 127.2078 124.7602 107.9941 115.1186 109.733 108.308 109.4053 107.8476 106.0175 115.0977 109.6399 108.3627 109.3622 107.9396 106.036 128.1691 124.2002 107.5616 109.0706 109.1921 109.1575 109.2095 111.6422 108.535 123.8687 117.7481 118.3737 120.4201 121.5613 118.0186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 13 13 14 14 10 10 14 14 10 10 10 13 13 13 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 7 7 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 3 3 31 31 32 32 14 14 33 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 1 4 1 4 2 7 2 7 15 31 32 15 31 32 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 13 21 22 13 21 22 13 21 22 1 3 1 3 1 3 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 2 3 2 3 2 3 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 9 29 30 9 29 30 9 29 30 16 33 16 33 16 33 34 35 34 35 -173.0311 9.14 4.2228 -173.6061 -179.2566 3.6981 3.4769 -173.5683 92.9185 -147.8098 -29.3038 -90.082 29.1897 147.6957 35.3726 -88.3201 156.7536 161.6901 37.9974 -76.929 -86.4566 149.8506 34.9243 42.2097 -82.1812 163.5822 -83.7652 151.8438 37.6073 165.6713 41.2804 -72.9562 135.9059 19.513 -103.9765 -95.0758 148.5312 25.0417 18.7939 -97.5991 138.9115 47.9172 -134.1876 -78.7348 99.1604 164.8404 -17.2644 -86.2745 155.8355 39.5918 38.0377 -79.8522 163.9041 151.8494 33.9594 -82.2843 -88.4247 153.5289 37.1664 36.4831 -81.5634 162.0742 149.7791 31.7326 -84.6298 168.1868 -14.6217 -72.1627 105.0287 46.3201 -136.4884 73.8246 -50.0939 -165.4003 -168.0514 68.0301 -47.2763 -52.4726 -176.3912 68.3024 72.0917 -51.6791 -166.9879 -169.5691 66.6601 -48.6486 -53.8144 -177.5852 67.106 -55.8921 68.0253 -177.0431 68.1991 -167.8835 -52.9519 -176.9183 -53.0009 61.9307 -121.4229 59.7157 119.3162 -59.5453 -0.7106 -179.572 -179.4445 0.6312 -0.5897 179.486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8409 LenP2D= 28069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.66D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00210 0.00276 0.00539 0.00695 0.00754 0.00882 0.01133 0.01699 0.01775 0.01845 0.02081 0.02262 0.02900 0.03180 0.03253 0.03312 0.03446 0.03764 0.04252 0.04357 0.04375 0.04639 0.04727 0.04808 0.04884 0.05270 0.05331 0.05552 0.05606 0.05804 0.06782 0.06980 0.07352 0.07925 0.08484 0.08514 0.08660 0.08846 0.08895 0.08914 0.09067 0.09916 0.10081 0.10689 0.12422 0.12478 0.12640 0.12998 0.13196 0.14788 0.15871 0.15993 0.16056 0.16592 0.18578 0.21768 0.21968 0.22233 0.23939 0.24740 0.24993 0.25016 0.26432 0.27341 0.27810 0.28248 0.28853 0.29210 0.29671 0.29816 0.30234 0.31791 0.33519 0.33782 0.33846 0.33887 0.33923 0.33936 0.33959 0.33985 0.34002 0.34049 0.34118 0.34133 0.34181 0.34208 0.34357 0.34415 0.34606 0.35199 0.35464 0.35564 0.39098 0.45310 0.48197 0.58366 0.92448 0.94163 RFO step: Lambda=-1.86683948D-08. 1 2 0.00104886 0.00000081 0.00000042 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.37279 2.37263 2.67649 2.67059 2.79711 2.95249 2.95820 2.94649 2.92439 2.92842 2.09557 2.09474 2.93154 2.09186 2.09498 2.88981 2.09023 2.08501 2.92947 2.09341 2.09024 2.93040 2.09342 2.09669 2.92426 2.09879 2.09513 2.09691 2.09546 2.87034 2.08957 2.08487 2.56020 2.07661 2.07076 2.07277 1.97503 2.15558 2.15232 1.98232 1.93679 1.92407 1.95012 1.85802 1.80215 2.04283 1.88061 1.87991 1.88786 1.91522 1.84772 2.01781 1.89373 1.87906 1.89300 1.92081 1.85236 1.85968 1.95657 1.97886 1.88251 1.91749 1.86694 1.97458 1.88544 1.92374 1.88232 1.94135 1.85082 1.97495 1.88960 1.93408 1.88457 1.92489 1.85045 2.16111 2.22436 1.89757 2.02278 1.88675 1.90261 1.90425 1.88726 1.85299 2.02135 1.88332 1.90235 1.90464 1.89027 1.85501 2.16700 2.24008 1.87580 1.95561 1.86691 1.86888 1.92279 1.93354 1.91411 2.16062 2.01820 2.10424 2.12011 2.12235 2.04072 -3.10728 0.05145 0.05831 -3.06614 -3.11199 0.05437 0.00565 -3.11117 1.66455 -2.50980 -0.45888 -1.45064 0.65820 2.70912 0.64727 -1.48329 2.81367 2.86151 0.73094 -1.25528 -1.43604 2.71658 0.73036 0.73987 -1.39039 2.89510 -1.46737 2.68556 0.68786 2.86048 0.73023 -1.26747 2.21906 0.16347 -1.95270 -1.83230 2.39530 0.27913 0.15790 -1.89769 2.26933 0.95923 -2.20030 -1.19808 1.92557 3.02925 -0.13028 -1.52442 2.67637 0.66149 0.60238 -1.48002 2.78829 2.61037 0.52798 -1.48690 -1.55904 2.63589 0.61346 0.57161 -1.51665 2.74411 2.59101 0.50275 -1.51968 3.03207 -0.13566 -1.14724 1.96821 0.88184 -2.28589 1.23224 -0.91078 -2.91778 -2.96675 1.17341 -0.83359 -0.94415 -3.08717 1.18902 1.22030 -0.91954 -2.92697 -2.97174 1.17160 -0.83583 -0.95719 -3.09703 1.17873 -0.90914 1.21940 -3.05144 1.22465 -2.92999 -0.91765 -3.05041 -0.92187 1.09047 -2.04114 1.11731 2.16587 -0.95887 0.04476 -3.07998 -3.12157 0.02407 0.00237 -3.13517 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00000 -0.00001 -0.00011 -0.00003 0.00020 -0.00001 -0.00017 -0.00001 -0.00003 0.00003 -0.00007 -0.00004 0.00000 -0.00013 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00017 0.00001 0.00009 0.00004 0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00006 0.00001 -0.00007 -0.00007 -0.00008 -0.00001 0.00011 0.00006 -0.00002 0.00001 0.00008 -0.00001 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0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00011 -0.00001 -0.00003 -0.00003 -0.00006 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00010 -0.00004 0.00002 0.00008 0.00011 0.00004 -0.00001 -0.00008 0.00068 0.00073 0.00071 0.00081 0.00086 0.00084 0.00021 0.00019 0.00020 0.00014 0.00012 0.00013 0.00015 0.00012 0.00013 -0.00019 -0.00021 -0.00016 -0.00012 -0.00015 -0.00010 -0.00012 -0.00015 -0.00010 0.00002 0.00008 0.00004 -0.00003 0.00003 -0.00002 0.00000 0.00006 0.00001 0.00010 0.00003 0.00006 0.00000 0.00009 0.00002 -0.00007 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00006 -0.00003 -0.00004 0.00003 0.00005 0.00004 0.00001 0.00003 0.00002 0.00003 0.00004 0.00004 -0.00010 -0.00002 -0.00021 -0.00013 -0.00012 -0.00005 -0.00015 -0.00016 -0.00018 -0.00016 -0.00016 -0.00018 -0.00017 -0.00018 -0.00020 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00006 0.00011 0.00012 0.00013 0.00012 0.00014 0.00015 0.00014 0.00015 0.00016 -0.00027 -0.00019 -0.00041 -0.00032 -0.00029 -0.00021 0.00014 -0.00005 0.00005 -0.00014 -0.00004 -0.00005 -0.00002 -0.00003 -0.00013 -0.00003 0.00014 -0.00003 -0.00014 -0.00001 -0.00003 0.00002 -0.00004 -0.00003 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00019 -0.00001 0.00012 0.00001 0.00008 0.00002 -0.00002 0.00000 0.00002 0.00007 0.00000 -0.00008 -0.00006 -0.00012 -0.00002 0.00016 0.00008 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00004 -0.00007 0.00001 0.00004 0.00000 -0.00007 0.00002 0.00000 -0.00006 0.00009 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00008 0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00005 -0.00007 -0.00001 0.00005 -0.00006 0.00002 0.00002 0.00021 0.00001 -0.00010 -0.00001 -0.00012 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00025 -0.00019 0.00009 0.00015 0.00019 0.00012 -0.00015 -0.00021 0.00144 0.00146 0.00143 0.00181 0.00183 0.00180 0.00053 0.00044 0.00053 0.00038 0.00030 0.00038 0.00046 0.00038 0.00046 -0.00022 -0.00030 -0.00017 -0.00007 -0.00014 -0.00002 -0.00013 -0.00021 -0.00009 0.00005 0.00001 0.00009 -0.00020 -0.00024 -0.00016 -0.00010 -0.00013 -0.00005 0.00017 0.00012 0.00028 0.00022 0.00023 0.00017 -0.00027 -0.00022 -0.00025 -0.00023 -0.00018 -0.00020 -0.00028 -0.00023 -0.00025 -0.00027 -0.00030 -0.00034 -0.00034 -0.00038 -0.00042 -0.00026 -0.00029 -0.00034 -0.00008 -0.00001 -0.00007 0.00001 -0.00011 -0.00004 -0.00039 -0.00044 -0.00041 -0.00038 -0.00043 -0.00040 -0.00041 -0.00046 -0.00043 0.00009 0.00002 0.00000 0.00017 0.00011 0.00009 0.00014 0.00007 0.00005 0.00036 0.00042 0.00040 0.00045 0.00050 0.00048 0.00039 0.00045 0.00043 -0.00182 -0.00156 -0.00203 -0.00177 -0.00180 -0.00154 0.00031 0.00008 0.00004 -0.00020 2.37275 2.37257 2.67647 2.67055 2.79698 2.95247 2.95833 2.94646 2.92425 2.92841 2.09554 2.09477 2.93150 2.09183 2.09498 2.88976 2.09023 2.08502 2.92947 2.09341 2.09021 2.93044 2.09341 2.09666 2.92432 2.09877 2.09515 2.09688 2.09546 2.87037 2.08959 2.08486 2.56020 2.07659 2.07074 2.07277 1.97499 2.15559 2.15234 1.98213 1.93678 1.92419 1.95013 1.85810 1.80216 2.04281 1.88061 1.87993 1.88794 1.91522 1.84764 2.01774 1.89362 1.87904 1.89316 1.92090 1.85231 1.85967 1.95657 1.97887 1.88254 1.91753 1.86687 1.97459 1.88548 1.92374 1.88224 1.94136 1.85083 1.97490 1.88969 1.93409 1.88457 1.92485 1.85043 2.16110 2.22433 1.89761 2.02286 1.88679 1.90256 1.90423 1.88723 1.85296 2.02132 1.88334 1.90238 1.90469 1.89020 1.85500 2.16705 2.24002 1.87581 1.95563 1.86711 1.86889 1.92268 1.93353 1.91399 2.16063 2.01819 2.10424 2.12012 2.12236 2.04069 -3.10753 0.05126 0.05841 -3.06599 -3.11181 0.05450 0.00550 -3.11138 1.66598 -2.50834 -0.45745 -1.44883 0.66003 2.71092 0.64780 -1.48285 2.81420 2.86189 0.73124 -1.25490 -1.43558 2.71696 0.73082 0.73964 -1.39068 2.89492 -1.46744 2.68542 0.68784 2.86035 0.73002 -1.26756 2.21910 0.16348 -1.95261 -1.83250 2.39506 0.27898 0.15781 -1.89782 2.26928 0.95941 -2.20018 -1.19781 1.92579 3.02948 -0.13011 -1.52469 2.67616 0.66125 0.60215 -1.48019 2.78809 2.61009 0.52775 -1.48715 -1.55930 2.63559 0.61312 0.57127 -1.51702 2.74369 2.59075 0.50245 -1.52002 3.03199 -0.13567 -1.14731 1.96822 0.88173 -2.28593 1.23185 -0.91123 -2.91819 -2.96713 1.17298 -0.83399 -0.94455 -3.08763 1.18859 1.22039 -0.91952 -2.92697 -2.97157 1.17170 -0.83574 -0.95705 -3.09696 1.17878 -0.90878 1.21982 -3.05104 1.22510 -2.92950 -0.91717 -3.05002 -0.92142 1.09090 -2.04297 1.11575 2.16383 -0.96064 0.04296 -3.08151 -3.12126 0.02415 0.00241 -3.13537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.006244 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.539269e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 14 14 14 15 15 16 16 10 13 10 13 14 5 6 7 10 8 17 18 9 19 20 13 21 22 11 23 24 12 25 26 12 27 28 29 30 15 31 32 16 33 34 35 1.2556 1.2555 1.4163 1.4132 1.4802 1.5624 1.5654 1.5592 1.5475 1.5497 1.1089 1.1085 1.5513 1.107 1.1086 1.5292 1.1061 1.1033 1.5502 1.1078 1.1061 1.5507 1.1078 1.1095 1.5475 1.1106 1.1087 1.1096 1.1089 1.5189 1.1058 1.1033 1.3548 1.0989 1.0958 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 9 9 19 4 4 4 13 13 21 5 5 5 11 11 23 6 6 6 12 12 25 1 1 3 8 8 8 12 12 27 9 9 9 11 11 29 2 2 3 3 3 3 15 15 31 14 14 16 15 15 34 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 14 6 7 10 7 10 10 8 17 18 17 18 18 9 19 20 19 20 20 13 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 3 4 4 12 27 28 27 28 28 11 29 30 29 30 30 3 7 7 15 31 32 31 32 32 16 33 33 34 35 35 113.1606 123.5056 123.3187 113.5784 110.9702 110.2412 111.7335 106.4565 103.2553 117.0454 107.7509 107.7109 108.1667 109.7339 105.8666 115.6117 108.503 107.6622 108.461 110.0544 106.1322 106.552 112.1034 113.3801 107.8597 109.8641 106.9676 113.1349 108.0276 110.2223 107.8489 111.2309 106.0443 113.1565 108.2661 110.8145 107.9779 110.288 106.0228 123.8223 127.4464 108.723 115.8966 108.103 109.0116 109.1055 108.1321 106.1682 115.815 107.9061 108.9969 109.1279 108.3045 106.2842 124.1601 128.347 107.4751 112.0482 106.9659 107.0788 110.1677 110.7834 109.6704 123.7944 115.6344 120.5641 121.4731 121.6016 116.9249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 13 13 14 14 10 10 14 14 10 10 10 13 13 13 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 7 7 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 21 21 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 3 3 31 31 32 32 14 14 33 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 1 4 1 4 2 7 2 7 15 31 32 15 31 32 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 13 21 22 13 21 22 13 21 22 1 3 1 3 1 3 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 2 3 2 3 2 3 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 9 29 30 9 29 30 9 29 30 16 33 16 33 16 33 34 35 34 -178.034 2.948 3.341 -175.6769 -178.3042 3.1152 0.3237 -178.2569 95.3716 -143.8009 -26.2917 -83.1155 37.712 155.2212 37.0861 -84.9863 161.2116 163.9524 41.88 -71.9221 -82.2789 155.6487 41.8465 42.3914 -79.6634 165.8769 -84.0741 153.8712 39.4115 163.8936 41.8388 -72.6209 127.1425 9.3659 -111.8816 -104.9828 137.2405 15.993 9.0472 -108.7294 130.0231 54.9599 -126.0678 -68.6452 110.3272 173.5632 -7.4645 -87.3427 153.3449 37.9008 34.5138 -84.7986 159.7573 149.5635 30.2511 -85.1931 -89.3262 151.0254 35.1488 32.7509 -86.8975 157.2259 148.4537 28.8053 -87.0714 173.7248 -7.7728 -65.7323 112.7701 50.5258 -130.9718 70.6023 -52.184 -167.1765 -169.9824 67.2312 -47.7613 -54.0955 -176.8819 68.1256 69.9182 -52.686 -167.7029 -170.2682 67.1276 -47.8893 -54.8427 -177.4469 67.5362 -52.0898 69.8666 -174.8347 70.1673 -167.8763 -52.5776 -174.7756 -52.8192 62.4795 -116.9488 64.017 124.095 -54.9393 2.5645 -176.4697 -178.8528 1.3792 0.136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,15,11,12,8,9,5,6,14,7,13,10,4,3,2,1/E:(3,4)(5,6)(7,8)/CRV:1.3,2.3,11.3,12.3,15.1,16.1/rA:35O1O1NCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s3s4;s8;s9s11;s2s3s7;s3;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614703 0.000000 2.332551 2.338302 0.000000 2.441593 3.593367 2.352395 0.000000 2.960296 4.774809 3.554082 1.539732 0.000000 3.130528 4.304295 3.212312 1.543834 2.609162 0.000000 3.566094 2.411856 2.323262 1.544783 2.527369 2.541088 0.000000 3.302179 6.136636 4.626849 2.601826 1.529838 2.995526 3.909721 0.000000 4.463709 5.337590 4.624298 2.591450 3.025070 1.528349 3.325862 3.103633 0.000000 1.224063 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2.631637 4.123623 4.742823 4.983004 5.324498 3.687248 3.836241 0.000000 3.555462 4.146390 3.276131 2.175457 3.533358 1.108615 2.644918 4.120224 2.194324 2.803269 4.332983 3.479380 3.211594 4.440765 4.484139 5.116561 3.889931 4.330626 1.770979 0.000000 4.278281 2.869607 3.046481 2.225425 2.579215 3.446942 1.106103 4.111190 3.990003 3.120989 4.792796 4.996464 2.144642 4.398346 5.372396 6.522124 2.354414 2.644625 4.334587 3.676759 0.000000 4.485892 2.818902 3.185931 2.239168 3.284747 2.635951 1.103339 4.557207 3.133162 3.284512 4.886492 4.521806 2.168525 4.546295 5.037854 6.125117 3.122800 3.813789 3.686716 2.424297 1.775705 0.000000 3.942313 6.893415 5.302754 3.527216 2.165908 4.112840 4.734082 1.107784 4.202349 4.059300 2.164040 3.538795 5.701629 6.411704 7.442959 7.944423 2.651087 2.331886 4.014448 5.189455 4.660501 5.408206 0.000000 2.717107 6.333994 4.451130 2.777887 2.193148 2.936400 4.292839 1.106107 3.391680 3.048398 2.206469 2.866458 5.079595 5.488877 6.258576 6.593217 3.070455 2.702477 2.481732 3.968951 4.636859 4.900603 1.768608 0.000000 5.232503 6.090367 5.419029 3.511285 4.122400 2.170491 4.075842 4.202251 1.107793 4.659500 3.539929 2.166173 5.179238 6.699149 6.813860 7.356447 4.063862 5.197103 2.673541 2.337436 4.768244 3.568651 5.261687 4.327980 0.000000 5.008337 5.434867 4.960333 2.747783 2.951283 2.204728 3.085869 3.392798 1.109520 4.233759 2.856981 2.197467 4.502828 6.402172 6.877760 7.652002 2.533487 3.990970 3.075435 2.731068 3.437953 2.697793 4.328390 3.927451 1.771091 0.000000 5.369709 7.178806 6.161564 3.806214 2.751596 3.804673 4.681451 2.169474 2.957136 5.047939 1.110630 2.180177 6.076716 7.539247 8.350051 8.989490 2.347818 3.575432 4.095542 4.811999 4.613965 4.855336 2.521761 3.101941 3.863379 2.763156 0.000000 5.262383 8.126433 6.665080 4.462192 3.520521 4.190463 5.714959 2.179940 3.547069 5.343373 1.108697 2.166028 6.922332 7.885719 8.597686 8.985404 3.637588 4.271126 3.999589 5.255246 5.856272 5.986152 2.406510 2.588726 4.324641 3.877606 1.774393 0.000000 4.623454 7.303882 5.862975 3.827264 3.809926 2.753721 5.098922 2.955621 2.166579 4.630628 2.179733 1.109639 6.142514 7.024786 7.333058 7.599771 4.122260 4.809391 2.352480 3.567754 5.672734 5.114902 3.859856 2.774177 2.519943 3.094556 3.086343 2.442152 0.000000 5.926365 7.768886 6.760822 4.454487 4.196047 3.523487 5.383252 3.549155 2.180304 5.654627 2.168417 1.108868 6.697886 8.089982 8.486279 8.945870 4.026216 5.261897 3.642631 4.274644 5.743790 5.181520 4.324879 3.889801 2.409676 2.573286 2.443565 2.492859 1.775085 0.000000 3.863469 2.662840 2.090161 4.456707 5.420305 5.453253 4.094898 6.536599 6.877515 3.348095 7.765381 7.828719 2.681192 1.105755 2.165160 3.270677 6.065667 5.009082 5.671801 5.210697 4.484703 4.840616 7.003160 6.291472 7.440692 6.969970 8.120520 8.627644 7.914355 8.849542 0.000000 2.555502 3.935357 2.089805 4.122538 4.954946 4.980439 4.419479 5.704708 6.485158 2.638407 7.028279 7.154727 3.380391 1.103268 2.171074 2.666065 5.851549 4.571040 4.855373 4.947134 4.940665 5.273738 6.127241 5.211260 7.105838 6.812572 7.583891 7.734283 7.040598 8.241400 1.805873 0.000000 4.482434 3.087105 2.859212 4.854223 6.271188 5.140245 4.523848 7.238859 6.560667 3.946679 8.145863 7.715105 3.217182 2.226861 1.098896 2.134748 6.879764 6.299552 5.309795 4.443826 5.348038 4.784779 8.002127 6.846561 6.752275 6.847335 8.625397 9.028282 7.640114 8.643375 2.553576 3.126907 0.000000 4.951459 5.482552 4.453304 6.207175 7.538115 6.166526 6.410080 8.097431 7.630131 5.026351 9.011509 8.504108 5.313199 3.536721 2.141599 1.095797 8.358158 7.606775 5.886358 5.560147 7.326189 6.721722 8.837587 7.396357 7.728855 8.217987 9.730940 9.693139 8.103589 9.455368 4.186281 3.759146 2.485731 0.000000 3.726072 5.480644 3.820942 5.576059 6.646415 5.806949 6.054033 7.078378 7.336980 4.143812 8.195951 7.975037 5.039230 2.793860 2.143820 1.096860 7.599363 6.545689 5.380923 5.523494 6.849794 6.637770 7.653878 6.308766 7.675744 7.937803 8.956986 8.786150 7.558007 9.018592 3.594743 2.464045 3.118954 1.868796 0.000000 0.9630968 0.3127060 0.2872046 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= 195 195 195 195 196 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 9045 NPrTT= 45543 LenC2= 8360 LenP2D= 27769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.87D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.604905029290 -710.472037100375 0.132867928915 -710.912180091975 -0.440142991600 -710.994278714249 -0.082098622274 -711.028916206070 -0.034637491821 -711.039570165580 -0.010653959510 -711.040058544038 -0.000488378458 -711.040108355327 -0.000049811289 -711.040109972558 -0.000001617231 -711.040416649238 -0.000306676680 -711.040416689604 -0.000000040366 -711.040416825843 -0.000000136239 -711.040417470259 -0.000000644416 -711.040417507502 -0.000000037243 -711.040417509620 -0.000000002118 -711.040417509875 -0.000000000255 -711.040417509907 -0.000000000032 -711.040417509911 -0.000000000004 -711.040417510 18 7.086197599010e+02 -3.985498950356e+03 1.401344230277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.65344893e-01 5.19134161e-02 -1.70738944e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 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 -0.007497376 0.044567316 0.016954219 -0.044218919 -0.027402506 -0.009675753 -0.023991446 0.006288583 0.011373170 0.001302355 -0.013528043 0.006806922 0.000014112 0.007819606 0.002382349 -0.003512229 -0.000835719 -0.004068155 0.010072723 0.004649615 -0.006127037 0.006068550 -0.001873292 0.005321781 0.000153906 0.005492827 -0.006167647 0.026426047 -0.020022420 -0.013024491 0.003997564 0.006322020 -0.000988538 0.007611960 -0.003564673 -0.001272240 0.034963004 -0.005705454 0.001393868 -0.008924723 0.000917402 0.000365198 -0.005193503 -0.000165672 -0.004347757 -0.003410796 0.009890912 -0.003191699 0.003228751 -0.005414771 -0.002189005 -0.005373966 -0.001529487 0.004402509 0.002010151 0.005969820 0.002022473 -0.007371755 -0.002985537 -0.001575677 0.002745257 -0.003958632 0.004197036 0.001713915 -0.005236574 -0.002295779 0.001740640 0.002724779 0.006458875 -0.004497392 0.004519387 -0.001298937 -0.000218832 -0.002246912 -0.006950872 0.001489813 -0.007228971 0.003005104 0.002091666 -0.007334937 0.003030097 0.006425559 0.004595361 0.001071447 -0.003456496 0.006307784 -0.002654035 0.006866761 -0.001082375 -0.004391430 -0.001401424 -0.007376768 0.003478411 0.001475925 0.004471950 0.002428785 0.001368429 -0.008389871 -0.003363776 -0.002900132 0.004550486 -0.005950123 0.000201901 0.006794766 0.004840708 0.044567316 0.009983055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.055558024400 -711.055577304963 -0.000019280563 -711.055577021230 0.000000283733 -711.055577376517 -0.000000355287 -711.055577401761 -0.000000025244 -711.055577403311 -0.000000001550 -711.055577403671 -0.000000000360 -711.055577403712 -0.000000000041 -711.055577403725 -0.000000000013 -711.055577404 9 7.074679632610e+02 -3.940512915905e+03 1.379624421232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760619 -18.760536 -14.059702 -10.020973 -10.015856 -9.947267 -9.937246 -9.920735 -9.914704 -9.904580 -9.904492 -9.902504 -9.899351 -9.893469 -9.891877 -9.890129 -0.982315 -0.962751 -0.880821 -0.776257 -0.734488 -0.709028 -0.691179 -0.666325 -0.637668 -0.604325 -0.594350 -0.566121 -0.531405 -0.507609 -0.501782 -0.480726 -0.449062 -0.436101 -0.433619 -0.421146 -0.408052 -0.400670 -0.394333 -0.383781 -0.381924 -0.369181 -0.363890 -0.360385 -0.358351 -0.352567 -0.339337 -0.331278 -0.325176 -0.316518 -0.302738 -0.295665 -0.285179 -0.279912 -0.272143 -0.271198 -0.248587 -0.239588 -0.229874 -0.212909 -0.070650 -0.038434 -0.021280 0.069743 0.077772 0.084621 0.085923 0.092857 0.104124 0.105851 0.110968 0.117629 0.122407 0.128063 0.130131 0.132167 0.137128 0.142608 0.145939 0.149880 0.160380 0.166831 0.169934 0.175975 0.183169 0.193950 0.197107 0.207276 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-0.09518 -0.03399 -0.03076 0.01620 -0.01702 -0.05586 0.02382 -0.00003 0.00111 -0.00189 0.06856 0.02798 0.01037 0.01244 -0.00974 0.00305 -0.01227 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85915 0.97595 0.85371 1.31328 1.04489 1.01803 0.44001 0.21695 0.35995 1.13253 0.85915 0.97715 0.85138 1.17413 1.17966 1.02076 0.31496 0.33702 0.36578 1.15930 0.83087 0.83491 0.69630 0.97416 0.99017 1.10379 0.07929 0.06305 0.42604 1.17436 0.81387 0.72478 0.54138 0.87125 0.83700 0.87259 0.00397 -0.12598 -0.02742 1.17432 0.81414 0.72429 0.66681 0.87596 0.89488 0.87905 0.10279 0.17015 0.18566 1.17431 0.81413 0.72297 0.66935 0.88138 0.92189 0.84958 0.10475 0.20648 0.12920 1.17423 0.81408 0.72069 0.70623 0.85340 0.89831 0.94311 0.10942 0.13516 0.28698 1.17428 0.81422 0.72255 0.63653 0.86675 0.88794 0.90509 0.07960 0.16139 0.13771 1.17430 0.81422 0.72346 0.62998 0.84791 0.89155 0.91324 0.05597 0.16450 0.16335 1.17460 0.81383 0.79343 0.27487 0.87476 0.86569 0.72346 0.12807 0.06880 0.16688 1.17432 0.81425 0.72516 0.61954 0.87845 0.91187 0.85685 0.15338 0.18931 0.07974 1.17432 0.81425 0.72542 0.61919 0.88804 0.89105 0.86830 0.13663 0.17948 0.10930 1.17459 0.81407 0.79550 0.25732 0.91987 0.82658 0.72147 0.08349 0.08085 0.16250 1.17428 0.81424 0.73558 0.68300 0.78188 0.95410 0.91984 0.06969 0.18566 0.12419 1.17449 0.81419 0.76354 0.43749 0.77320 0.94131 0.85734 0.18890 0.01731 0.05170 1.17448 0.81428 0.75804 0.58883 0.77622 0.92767 0.89831 0.25710 0.11436 0.24488 0.51441 0.28092 0.51439 0.26891 0.51256 0.25376 0.51516 0.27427 0.50671 0.22754 0.50746 0.23049 0.51495 0.29293 0.51078 0.25220 0.51461 0.28660 0.51386 0.28949 0.51446 0.29608 0.51481 0.28198 0.51403 0.28609 0.51490 0.28426 0.50712 0.24584 0.50748 0.25580 0.51318 0.24120 0.51248 0.26919 0.51153 0.26309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 -0.214450 -0.212524 -0.157869 0.314189 -0.488056 -0.474042 -0.641611 -0.386063 -0.378486 0.115610 -0.402875 -0.405982 0.163753 -0.442451 -0.019467 -0.554162 0.204677 0.216693 0.233677 0.210575 0.265753 0.262053 0.192116 0.237020 0.198794 0.196644 0.189461 0.203209 0.199876 0.200839 0.247044 0.236725 0.245628 0.218329 0.225376 0.00000 8.60028619e-01 -2.29021665e-02 -1.90605640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1860 -0.0582 -0.4845 2.2398 -95.2556 -106.2535 -92.9530 -9.4960 -0.0668 -2.8409 2.8984 -8.0995 5.2010 -9.4960 -0.0668 -2.8409 -5.1152 8.2752 6.9460 15.4209 27.2946 -0.9580 -13.2267 -6.0280 -1.1306 3.2400 -4068.9021 -1014.3431 -633.2327 -33.6656 36.7840 -71.8484 -7.7461 19.6508 7.7871 -854.7492 -728.4515 -264.8191 -11.0824 10.4441 2.1587 0 -711.0555774 3.773E-9 1.457E-5 2.1549067,-6.0217539,3.8668473,-7.0600381,-0.0496555,-2.1121519 C01 [X(C13H19N1O2)] 0.8600286 -0.0229022 -0.1906056 @ 0.000005226 -0.000025275 -0.000010388 0.000040906 0.000027408 -0.000001244 -0.000006501 0.000007339 0.000018764 -0.000031139 0.000027632 0.000044198 0.000016391 -0.000002565 -0.000030890 0.000043447 0.000005428 -0.000023735 -0.000006452 -0.000008586 -0.000014996 -0.000012446 0.000007723 -0.000001446 -0.000024215 -0.000022714 0.000002741 -0.000010872 -0.000004840 -0.000001209 -0.000003787 -0.000018871 0.000014887 -0.000002131 0.000014410 -0.000018766 -0.000046109 0.000004504 0.000012696 0.000052482 -0.000020334 -0.000003457 -0.000000177 -0.000012169 -0.000004788 0.000000170 0.000011521 -0.000012616 -0.000008093 0.000005162 0.000006972 0.000001356 0.000000544 0.000007334 -0.000013011 -0.000009537 0.000001032 -0.000005840 0.000000532 -0.000000417 -0.000002038 0.000007698 0.000008647 0.000002320 -0.000006370 0.000010753 0.000007031 0.000003120 -0.000005146 0.000006550 -0.000004695 -0.000001157 0.000003741 -0.000009740 0.000003518 -0.000001195 0.000004767 0.000000772 0.000003692 0.000007366 -0.000004262 0.000000297 0.000004712 -0.000004572 0.000006666 -0.000014375 -0.000003972 0.000002263 -0.000008314 0.000001277 -0.000009270 0.000019449 0.000013513 -0.000005165 0.000003996 -0.000003982 -0.000001731 0.000006384 0.000001505 -0.000000384 -0.000002212 0.000000817 -0.000001981 0.000000899 -0.000002384 202.1445999999999 AuxInfo=1/0/N:16,15,11,12,8,9,5,6,14,7,13,10,4,3,2,1/E:(3,4)(5,6)(7,8)/CRV:1.3,2.3,11.3,12.3,15.1,16.1/rA:35O1O1NCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s3s4;s8;s9s11;s2s3s7;s3;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000056351 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,11,12,8,9,5,6,14,7,13,10,4,3,2,1/E:(3,4)(5,6)(7,8)/CRV:1.3,2.3,11.3,12.3,15.1,16.1/rA:35O1O1NCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s3s4;s8;s9s11;s2s3s7;s3;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18026.inp" -scrdir="/scratch/" chk=000056351-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 000056351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000034 0.080604 0.026430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.644899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.3649648775 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,15,11,12,8,9,5,6,14,7,13,10,4,3,2,1/E:(3,4)(5,6)(7,8)/CRV:1.3,2.3,11.3,12.3,15.1,16.1/rA:35O1O1NCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s3s4;s8;s9s11;s2s3s7;s3;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680105 0.000000 2.358471 2.359274 0.000000 2.516807 3.702005 2.409969 0.000000 3.097697 4.830243 3.567755 1.562393 0.000000 3.121623 4.578700 3.381320 1.565409 2.616911 0.000000 3.663966 2.509447 2.373526 1.559215 2.572139 2.586362 0.000000 3.385082 6.239150 4.660795 2.654109 1.549656 3.028952 3.983449 0.000000 4.491632 5.657038 4.804382 2.637524 3.038681 1.551306 3.398717 3.148009 0.000000 1.255627 3.554812 1.416338 1.547522 2.551256 2.493564 2.435672 3.365735 3.911662 0.000000 4.649870 7.084679 5.766219 3.466498 2.586948 3.262739 4.641062 1.550211 2.624731 4.517561 0.000000 4.818668 6.933614 5.744131 3.468592 3.269193 2.589054 4.566611 2.625487 1.550700 4.583491 1.547454 0.000000 3.552482 1.255540 1.413214 2.475526 3.658234 3.463170 1.529222 5.014934 4.626898 2.361711 5.903039 5.802718 0.000000 2.939286 2.937941 1.480167 3.838310 4.906271 4.664497 3.804721 5.863893 6.160649 2.551750 7.066110 7.046227 2.546781 0.000000 3.709802 3.486682 2.487153 4.606486 5.909596 4.991368 4.571584 6.753622 6.504130 3.421891 7.789522 7.488018 3.311765 1.518918 0.000000 4.024718 4.830975 3.542320 5.420990 6.669789 5.588877 5.669429 7.267886 7.111230 4.123739 8.294413 7.940515 4.551168 2.536095 1.354799 0.000000 4.162185 5.032538 4.257843 2.174223 1.108926 3.048435 2.643798 2.168575 3.007523 3.457046 2.634280 3.316261 3.990834 5.670586 6.658152 7.525532 0.000000 3.079372 4.750127 3.453277 2.173375 1.108490 3.524423 2.884543 2.188654 4.128653 2.620731 3.478771 4.337139 3.653080 4.635741 5.850690 6.646503 1.769353 0.000000 2.712457 5.278639 3.665467 2.185347 3.012163 1.106966 3.485722 2.959780 2.172437 2.555325 3.287117 2.631636 4.123623 4.742824 4.983004 5.324498 3.687248 3.836241 0.000000 3.555462 4.146390 3.276131 2.175457 3.533358 1.108616 2.644917 4.120225 2.194324 2.803269 4.332984 3.479380 3.211594 4.440765 4.484138 5.116560 3.889931 4.330626 1.770979 0.000000 4.278282 2.869607 3.046482 2.225426 2.579215 3.446942 1.106104 4.111191 3.990004 3.120990 4.792796 4.996464 2.144642 4.398346 5.372395 6.522124 2.354414 2.644626 4.334587 3.676759 0.000000 4.485891 2.818902 3.185931 2.239168 3.284746 2.635951 1.103339 4.557207 3.133162 3.284511 4.886492 4.521806 2.168525 4.546295 5.037853 6.125116 3.122800 3.813788 3.686716 2.424297 1.775705 0.000000 3.942314 6.893415 5.302755 3.527216 2.165909 4.112840 4.734082 1.107784 4.202349 4.059301 2.164040 3.538794 5.701629 6.411704 7.442959 7.944423 2.651088 2.331886 4.014449 5.189456 4.660502 5.408206 0.000000 2.717108 6.333994 4.451131 2.777887 2.193149 2.936399 4.292839 1.106107 3.391680 3.048399 2.206469 2.866457 5.079596 5.488878 6.258576 6.593217 3.070455 2.702477 2.481733 3.968951 4.636859 4.900602 1.768608 0.000000 5.232503 6.090367 5.419030 3.511285 4.122401 2.170492 4.075842 4.202252 1.107793 4.659501 3.539929 2.166174 5.179238 6.699149 6.813860 7.356446 4.063863 5.197104 2.673541 2.337436 4.768245 3.568651 5.261688 4.327981 0.000000 5.008337 5.434866 4.960332 2.747782 2.951283 2.204728 3.085869 3.392798 1.109521 4.233759 2.856981 2.197467 4.502827 6.402172 6.877759 7.652002 2.533486 3.990970 3.075434 2.731068 3.437953 2.697793 4.328390 3.927451 1.771091 0.000000 5.369709 7.178806 6.161564 3.806213 2.751597 3.804672 4.681451 2.169474 2.957137 5.047939 1.110630 2.180176 6.076716 7.539247 8.350051 8.989489 2.347818 3.575433 4.095542 4.811999 4.613965 4.855336 2.521762 3.101941 3.863379 2.763156 0.000000 5.262384 8.126433 6.665080 4.462192 3.520521 4.190462 5.714959 2.179939 3.547069 5.343373 1.108697 2.166028 6.922332 7.885719 8.597686 8.985404 3.637588 4.271126 3.999589 5.255246 5.856272 5.986151 2.406510 2.588726 4.324642 3.877606 1.774393 0.000000 4.623455 7.303882 5.862975 3.827265 3.809927 2.753721 5.098922 2.955622 2.166579 4.630628 2.179733 1.109640 6.142514 7.024786 7.333058 7.599771 4.122261 4.809392 2.352480 3.567754 5.672735 5.114902 3.859856 2.774178 2.519943 3.094557 3.086343 2.442152 0.000000 5.926365 7.768886 6.760822 4.454487 4.196048 3.523488 5.383252 3.549155 2.180305 5.654627 2.168417 1.108869 6.697887 8.089983 8.486279 8.945870 4.026217 5.261898 3.642630 4.274645 5.743791 5.181520 4.324879 3.889802 2.409677 2.573286 2.443565 2.492859 1.775085 0.000000 3.863469 2.662840 2.090161 4.456707 5.420305 5.453253 4.094898 6.536600 6.877516 3.348095 7.765381 7.828719 2.681193 1.105755 2.165160 3.270677 6.065667 5.009081 5.671802 5.210697 4.484703 4.840616 7.003161 6.291472 7.440693 6.969969 8.120521 8.627645 7.914356 8.849543 0.000000 2.555501 3.935357 2.089805 4.122539 4.954946 4.980439 4.419478 5.704708 6.485157 2.638407 7.028279 7.154727 3.380391 1.103267 2.171074 2.666064 5.851549 4.571039 4.855373 4.947133 4.940666 5.273737 6.127242 5.211260 7.105838 6.812571 7.583891 7.734282 7.040598 8.241400 1.805874 0.000000 4.482433 3.087105 2.859211 4.854223 6.271187 5.140245 4.523848 7.238859 6.560667 3.946678 8.145863 7.715105 3.217183 2.226861 1.098895 2.134747 6.879764 6.299551 5.309795 4.443825 5.348038 4.784779 8.002127 6.846561 6.752275 6.847335 8.625397 9.028282 7.640114 8.643375 2.553575 3.126906 0.000000 4.951458 5.482552 4.453303 6.207175 7.538115 6.166526 6.410079 8.097432 7.630130 5.026350 9.011509 8.504107 5.313199 3.536721 2.141599 1.095797 8.358158 7.606774 5.886358 5.560146 7.326189 6.721721 8.837587 7.396357 7.728855 8.217986 9.730940 9.693139 8.103589 9.455368 4.186281 3.759146 2.485731 0.000000 3.726071 5.480643 3.820941 5.576059 6.646414 5.806948 6.054032 7.078378 7.336979 4.143811 8.195951 7.975036 5.039230 2.793860 2.143820 1.096860 7.599362 6.545688 5.380923 5.523493 6.849794 6.637769 7.653878 6.308766 7.675744 7.937802 8.956985 8.786150 7.558007 9.018592 3.594743 2.464044 3.118953 1.868796 0.000000 C13H19NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,11,12,8,9,5,6,14,7,13,10,4,3,2,1/E:(3,4)(5,6)(7,8)/CRV:1.3,2.3,11.3,12.3,15.1,16.1/rA:35O1O1NCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s3s4;s8;s9s11;s2s3s7;s3;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9630969 0.3127060 0.2872046 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= 9045 NPrTT= 45543 LenC2= 8360 LenP2D= 27769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.87D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.635302123672 -710.409407042320 0.225895081352 -710.910883154327 -0.501476112007 -711.034434911901 -0.123551757575 -711.047884747827 -0.013449835925 -711.055155236343 -0.007270488516 -711.055406795179 -0.000251558836 -711.055429852879 -0.000023057700 -711.055432543979 -0.000002691100 -711.055576503430 -0.000143959451 -711.055575977447 0.000000525983 -711.055577031959 -0.000001054512 -711.055577267357 -0.000000235398 -711.055577318683 -0.000000051326 -711.055577321090 -0.000000002407 -711.055577321239 -0.000000000149 -711.055577321315 -0.000000000077 -711.055577321304 0.000000000012 -711.055577321 18 7.074679445157e+02 -3.940513020260e+03 1.379624533545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025005. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.54D+02 6.94D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 7.09D+01 1.40D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 2.35D-01 4.19D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.00D-04 7.08D-04. 54 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 7.70D-09 7.59D-06. 4 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 3.08D-13 5.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.070 -0.227 148.925 -4.612 1.484 119.433 238.212 -14.819 314.109 -11.784 12.645 195.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2264.600S 2017-05-24T14:39:27.000+02:00 -18.76061 -18.76054 -14.05970 -10.02097 -10.01585 -9.94727 -9.93724 -9.92073 -9.91470 -9.90458 -9.90449 -9.90250 -9.89935 -9.89347 -9.89188 -9.89013 -0.98231 -0.96275 -0.88082 -0.77626 -0.73449 -0.70903 -0.69118 -0.66632 -0.63767 -0.60432 -0.59435 -0.56612 -0.53140 -0.50761 -0.50178 -0.48072 -0.44906 -0.43610 -0.43362 -0.42115 -0.40805 -0.40067 -0.39433 -0.38378 -0.38192 -0.36918 -0.36389 -0.36038 -0.35835 -0.35257 -0.33934 -0.33128 -0.32517 -0.31652 -0.30274 -0.29566 -0.28518 -0.27991 -0.27214 -0.27120 -0.24859 -0.23959 -0.22987 -0.21291 -0.07065 -0.03843 -0.02128 0.06974 0.07777 0.08462 0.08592 0.09286 0.10413 0.10585 0.11097 0.11763 0.12241 0.12806 0.13013 0.13217 0.13713 0.14261 0.14594 0.14988 0.16038 0.16683 0.16993 0.17598 0.18317 0.19395 0.19711 0.20728 0.21102 0.21469 0.21900 0.22631 0.24118 0.24827 0.25202 0.25737 0.26677 0.27228 0.28283 0.29695 0.29850 0.30447 0.31097 0.31435 0.32072 0.32421 0.32759 0.33819 0.35141 0.35429 0.36443 0.37173 0.37715 0.38233 0.39799 0.40161 0.41858 0.41931 0.42143 0.43111 0.44802 0.45312 0.47306 0.48303 0.49409 0.50526 0.50679 0.51378 0.52797 0.53115 0.54479 0.56245 0.56475 0.59955 0.60655 0.62136 0.63752 0.67360 0.70283 0.73383 0.74596 0.76605 0.78605 0.80168 0.82326 0.84036 0.85717 0.87869 0.88855 0.90144 0.90990 0.95166 0.95508 0.96247 0.97561 0.99476 1.01819 1.02707 1.05739 1.05932 1.08578 1.08930 1.10809 1.11254 1.12519 1.14072 1.15369 1.16877 1.17856 1.18853 1.20451 1.25240 1.27334 1.29411 1.32990 1.36487 1.45689 1.46687 1.47504 1.53616 1.67951 1.74414 22.37054 22.40058 22.45011 22.51267 22.57555 22.58130 22.59704 22.64553 22.66771 22.67890 22.68392 22.70334 22.70910 31.48771 41.53996 41.56051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N 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 -0.214455 -0.212529 -0.157876 0.314263 -0.488102 -0.473983 -0.641642 -0.386069 -0.378515 0.115578 -0.402987 -0.405931 0.163797 -0.442487 -0.019447 -0.554153 0.204671 0.216693 0.233671 0.210564 0.265756 0.262054 0.192127 0.237036 0.198794 0.196645 0.189497 0.203234 0.199870 0.200834 0.247050 0.236731 0.245610 0.218324 0.225377 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 O O N C C C C C C C C C C C C C -0.214455 -0.212529 -0.157876 0.314263 -0.066738 -0.029748 -0.113831 0.043094 0.016923 0.115578 -0.010256 -0.005227 0.163797 0.041294 0.226163 -0.110452 0.00000 8.61637169e-01 1.25704624e-02 1.84559919e-01 1.68070406e+02 -2.27094602e-01 1.48925384e+02 -4.61187818e+00 1.48415362e+00 1.19432578e+02 -27.1614 -6.6071 -0.0006 -0.0005 -0.0003 6.8901 22.0961 28.3527 51.4168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7728 28.1948 50.0714 70.7543 90.4967 134.6195 152.6015 204.2278 221.4040 239.0169 253.0136 257.3987 322.7949 333.9541 345.0266 363.1341 387.0603 419.9944 449.3338 491.1845 554.0059 561.1969 595.6892 614.6522 643.0238 710.5526 725.7139 753.8057 797.9397 821.8816 831.2388 849.4319 879.8940 912.8032 927.7427 929.6364 947.9084 960.3824 962.3771 998.8225 1009.6539 1035.0315 1041.2745 1057.0474 1070.6030 1092.2246 1113.0720 1121.1490 1142.3790 1182.1473 1186.5638 1201.1648 1205.4017 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