Gaussian 09 GINC-KIMIK2072 CBGUSER 000146592 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2002999999998 0 1 AuxInfo=1/0/N:10,13,24,18,19,20,21,14,15,22,6,11,23,9,12,16,17,7,8,2,5,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s3s14;s4s15s16;s11;s11;s18;s19;s3s4;s5s20s21;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30455.inp" -scrdir="/scratch/" chk=000146592.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 000146592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 24 24 24 8 12 8 35 16 22 17 22 23 24 7 8 10 25 9 11 26 13 12 14 27 28 29 18 19 15 30 31 32 16 33 17 34 17 20 36 21 37 23 38 23 39 40 41 42 43 44 1.4358 1.3686 1.4375 0.9718 1.3609 1.4421 1.3606 1.4422 1.3612 1.4266 1.5527 1.5475 1.538 1.0997 1.5205 1.5267 1.0999 1.5355 1.4106 1.4087 1.0947 1.0947 1.0948 1.3898 1.3898 1.4012 1.0969 1.0937 1.0945 1.3803 1.0852 1.3774 1.0851 1.3724 1.3948 1.0862 1.3949 1.0863 1.3949 1.0866 1.3949 1.0846 1.0962 1.096 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 8 16 17 23 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 2 2 6 7 7 12 6 6 6 27 27 28 7 7 18 1 1 9 8 8 8 30 30 31 9 9 16 12 12 17 3 3 14 4 4 15 11 11 20 11 11 21 18 18 23 19 19 23 3 3 3 4 4 40 5 5 20 5 5 5 42 42 43 1 2 3 4 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 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 12 35 22 22 24 8 10 25 10 25 25 9 11 26 11 26 26 2 6 13 6 13 13 12 14 14 27 28 29 28 29 29 18 19 19 9 15 15 30 31 32 31 32 32 16 33 33 17 34 34 14 17 17 15 16 16 20 36 36 21 37 37 23 38 38 23 39 39 4 40 41 40 41 41 20 21 21 42 43 44 43 44 44 116.4484 108.2755 100.9732 100.9667 117.071 111.2282 111.2613 109.4143 112.5812 105.8165 106.2282 111.3955 110.8844 107.5629 113.0641 105.2247 108.3583 107.3458 110.4539 109.7768 106.6605 107.4644 114.7928 120.7612 120.3072 118.9028 111.4298 111.565 111.0306 108.0752 106.9053 107.625 119.671 119.6037 120.7253 123.5607 115.236 121.2026 110.0545 112.6419 111.6204 106.5255 106.7916 108.9167 118.6266 121.4276 119.9444 117.9221 121.1419 120.9266 125.9175 112.3743 121.708 126.0415 112.4049 121.5506 119.6448 121.1354 119.2198 119.6355 121.4499 118.9116 119.9923 119.6715 120.3362 119.9984 116.1773 123.8241 113.2784 108.6908 108.6764 108.69 108.6747 108.7445 119.9734 120.0229 120.0037 111.5564 107.1724 111.556 106.962 112.2701 106.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 12 8 8 35 35 35 22 22 16 16 16 22 22 17 17 17 24 24 23 23 23 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 7 8 8 8 25 25 25 6 6 11 11 26 26 6 6 9 9 26 26 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 12 12 7 7 19 19 7 7 18 18 1 1 9 9 9 9 33 33 12 12 34 34 3 3 14 14 11 11 36 36 11 11 37 37 18 18 38 38 19 19 39 39 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 12 12 8 8 8 16 16 22 22 22 17 17 22 22 22 23 23 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 2 6 13 9 15 1 6 13 14 17 4 40 41 15 16 3 40 41 20 21 42 43 44 9 11 26 9 11 26 9 11 26 1 2 13 1 2 13 1 2 13 27 28 29 27 28 29 27 28 29 12 14 12 14 12 14 18 19 18 19 18 19 30 31 32 30 31 32 30 31 32 1 15 1 15 16 33 16 33 20 36 20 36 21 37 21 37 17 34 17 34 3 17 3 17 4 16 4 16 4 15 4 15 23 38 23 38 23 39 23 39 5 21 5 21 5 20 5 20 165.4295 49.5128 -78.0559 -20.0053 160.2943 82.5926 -159.0078 -35.4335 -179.5504 0.3461 -0.5084 120.4097 -121.3969 -179.6055 -0.2339 0.4668 -120.4517 121.3563 -179.9953 -0.035 -63.242 179.9891 63.2119 37.6336 164.4919 -77.191 164.0162 -69.1254 49.1917 -78.9132 47.9452 166.2623 -58.6939 -175.0378 66.061 175.6541 59.3102 -59.591 60.0349 -56.309 -175.2102 -177.9487 -57.0502 63.0004 -52.3146 68.5839 -171.3655 63.0567 -176.0448 -55.9942 -9.0252 172.9455 -134.6844 47.2864 107.2388 -70.7905 117.5842 -62.4405 -116.4826 63.4927 -0.2495 179.7258 -52.1853 66.5234 -170.5769 64.2546 -177.0367 -54.137 -177.2953 -58.5866 64.3131 -1.3764 178.3067 176.6801 -3.6368 -179.1237 0.4529 2.8108 -177.6126 179.9876 -0.0425 0.0126 179.9825 -179.9736 -0.6041 0.0014 179.3709 -178.0806 0.8155 2.2113 -178.8926 179.2107 -0.6768 -0.3723 179.7401 179.3269 0.0087 0.4283 -178.8899 -0.0775 179.3263 179.824 -0.7722 -0.0161 179.9826 -179.9865 0.0122 -0.012 179.8607 -179.3976 0.4751 179.9659 0.0056 -0.0328 -179.9931 -179.9518 0.0085 0.1858 -179.8539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14653 LenP2D= 46245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.23D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00275 0.00305 0.00399 0.00529 0.00895 0.01194 0.01340 0.01359 0.01477 0.01744 0.02016 0.02156 0.02157 0.02157 0.02161 0.02166 0.02172 0.02178 0.02190 0.02195 0.02205 0.02207 0.02215 0.02242 0.02351 0.02363 0.03115 0.03577 0.04580 0.04608 0.05388 0.05447 0.05463 0.05556 0.05573 0.05657 0.06270 0.06884 0.07481 0.09254 0.09727 0.10054 0.10698 0.11684 0.11945 0.12935 0.14595 0.15511 0.15631 0.15943 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16015 0.16015 0.16071 0.16114 0.16199 0.17267 0.17726 0.19479 0.21972 0.22657 0.22880 0.23301 0.24005 0.24119 0.24397 0.24934 0.24981 0.25083 0.25406 0.26991 0.28198 0.28496 0.28911 0.29244 0.29877 0.30569 0.32370 0.33705 0.33753 0.34037 0.34083 0.34121 0.34207 0.34235 0.34255 0.34288 0.34294 0.34324 0.34431 0.34709 0.35208 0.35247 0.35277 0.35378 0.35524 0.35699 0.36890 0.38420 0.38788 0.39933 0.41259 0.42034 0.42353 0.43656 0.44330 0.45266 0.46702 0.46916 0.47236 0.47627 0.48065 0.49457 0.49744 0.50704 0.53182 0.54346 0.55047 RFO step: Lambda=-2.38913456D-07. 1 2 0.00110596 0.00000087 0.00000065 0.00000020 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 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.84323 2.66371 2.72515 1.87413 2.68998 2.80496 2.67683 2.81537 2.65404 2.76696 2.95395 2.91783 2.91423 2.09423 2.90298 2.89462 2.10112 2.90604 2.68652 2.69776 2.08292 2.09148 2.08507 2.68106 2.67566 2.69113 2.08805 2.08534 2.08415 2.62990 2.06600 2.62959 2.06260 2.66637 2.66055 2.07333 2.66839 2.07257 2.67631 2.06776 2.68006 2.06790 2.08705 2.08602 2.09310 2.07855 2.09311 2.03630 1.89608 1.84056 1.84020 2.05070 1.93200 1.95726 1.89071 1.95435 1.82871 1.89485 1.94092 1.93185 1.86907 1.96855 1.88593 1.86241 1.82057 1.91099 1.87536 1.86212 1.94730 2.03570 2.11375 2.09640 2.07295 1.92565 1.94687 1.92328 1.89329 1.89606 1.87723 2.10990 2.11513 2.05796 2.14167 2.00234 2.13904 1.91117 1.94856 1.92580 1.87864 1.89507 1.90328 2.06769 2.09906 2.11613 2.03635 2.10102 2.14580 2.23265 1.92640 2.12413 2.22556 1.93168 2.12592 2.12029 2.08406 2.07884 2.12197 2.08390 2.07718 2.08963 2.12179 2.07177 2.08497 2.08495 2.11326 1.88568 1.90515 1.90506 1.89859 1.89880 1.96881 2.01489 2.17675 2.09154 1.94404 1.83508 1.94372 1.91381 1.91169 1.91409 2.80197 0.81449 -1.41210 -0.29283 2.86666 0.94403 2.96597 -1.07530 -3.12383 0.01432 -0.02073 2.04118 -2.08284 3.13776 -0.01091 0.01950 -2.04661 2.08562 3.13970 0.00217 -1.06925 -3.14089 1.07050 0.78121 2.98384 -1.27561 2.97764 -1.10291 0.92082 -1.21466 0.98797 3.01170 -1.06142 -3.02188 1.07200 3.02371 1.06325 -1.12606 0.97316 -0.98730 3.10658 -3.09164 -0.98601 1.09782 -0.90745 1.19819 -3.00117 1.10308 -3.07447 -0.99064 -0.26435 2.89171 -2.44656 0.70950 1.78223 -1.34490 1.90983 -1.21023 -2.18622 0.97691 -0.11804 3.04509 -0.98282 1.09590 -3.06775 1.00266 3.08138 -1.08227 -3.13473 -1.05601 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0.00197 -0.00007 -0.00001 0.00013 0.00004 -0.00004 0.00046 0.00036 0.00044 0.00047 0.00037 0.00045 0.00061 0.00051 0.00059 -0.00003 -0.00034 0.00039 0.00004 -0.00027 0.00046 -0.00002 -0.00033 0.00039 -0.00006 -0.00009 -0.00016 -0.00020 -0.00022 -0.00029 -0.00024 -0.00026 -0.00033 -0.00060 -0.00078 -0.00070 -0.00087 -0.00055 -0.00073 0.00069 0.00026 0.00066 0.00023 0.00055 0.00012 0.00040 0.00027 0.00015 0.00077 0.00064 0.00052 -0.00001 -0.00015 -0.00026 -0.00005 -0.00013 0.00013 0.00005 0.00012 0.00002 -0.00006 -0.00016 -0.00029 -0.00046 0.00012 -0.00005 0.00030 0.00036 -0.00012 -0.00006 -0.00012 -0.00005 -0.00005 0.00002 0.00038 0.00006 0.00049 0.00017 -0.00023 0.00005 -0.00029 -0.00001 -0.00009 -0.00033 0.00018 -0.00006 -0.00006 -0.00009 0.00011 0.00008 0.00006 0.00010 0.00000 0.00004 0.00005 -0.00001 0.00008 0.00002 -0.00005 0.00001 -0.00010 -0.00003 2.84226 2.66411 2.72572 1.87417 2.69025 2.80518 2.67712 2.81556 2.65421 2.76707 2.95383 2.91786 2.91417 2.09423 2.90297 2.89461 2.10113 2.90607 2.68634 2.69785 2.08290 2.09147 2.08507 2.68107 2.67569 2.69116 2.08800 2.08539 2.08411 2.62984 2.06598 2.62955 2.06256 2.66641 2.66050 2.07335 2.66827 2.07260 2.67632 2.06774 2.68009 2.06789 2.08703 2.08591 2.09312 2.07849 2.09313 2.03646 1.89574 1.84054 1.84019 2.05055 1.93186 1.95722 1.89083 1.95447 1.82859 1.89492 1.94087 1.93205 1.86913 1.96839 1.88594 1.86237 1.82089 1.91122 1.87558 1.86178 1.94702 2.03560 2.11366 2.09655 2.07289 1.92567 1.94678 1.92325 1.89331 1.89614 1.87724 2.10995 2.11510 2.05795 2.14161 2.00220 2.13923 1.91109 1.94838 1.92587 1.87867 1.89528 1.90325 2.06766 2.09897 2.11626 2.03618 2.10103 2.14596 2.23263 1.92641 2.12413 2.22548 1.93169 2.12600 2.12031 2.08400 2.07887 2.12201 2.08385 2.07720 2.08956 2.12190 2.07172 2.08491 2.08519 2.11308 1.88565 1.90509 1.90493 1.89852 1.89875 1.96915 2.01479 2.17677 2.09161 1.94406 1.83496 1.94372 1.91394 1.91155 1.91421 2.80127 0.81392 -1.41287 -0.29217 2.86738 0.94320 2.96540 -1.07644 -3.12267 0.01577 -0.02295 2.03881 -2.08491 3.13671 -0.01222 0.02167 -2.04429 2.08759 3.13964 0.00216 -1.06913 -3.14085 1.07046 0.78167 2.98421 -1.27517 2.97811 -1.10253 0.92128 -1.21405 0.98849 3.01230 -1.06144 -3.02222 1.07239 3.02376 1.06298 -1.12560 0.97314 -0.98763 3.10697 -3.09170 -0.98609 1.09767 -0.90764 1.19797 -3.00146 1.10285 -3.07473 -0.99096 -0.26495 2.89093 -2.44725 0.70862 1.78168 -1.34563 1.91052 -1.20996 -2.18556 0.97713 -0.11749 3.04521 -0.98242 1.09617 -3.06759 1.00343 3.08202 -1.08174 -3.13475 -1.05616 1.06326 0.00688 3.12911 3.13438 -0.02658 -3.13741 -0.02190 0.01814 3.13364 -3.11774 0.02379 0.00342 -3.13824 3.11714 -0.04207 -0.00396 3.12002 3.13882 -0.00825 0.01516 -3.13191 3.13847 0.00036 0.02324 -3.11488 3.13775 0.00424 0.00180 -3.13172 -0.00227 3.13247 3.13639 -0.01205 0.00042 -3.13974 -3.14110 0.00192 0.00064 3.13839 -3.12340 0.01435 -3.14153 -0.00384 -0.00133 3.13636 3.14062 0.00332 0.00294 -3.13437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000021 0.005404 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.017917e-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 R47 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 24 24 24 8 12 8 35 16 22 17 22 23 24 7 8 10 25 9 11 26 13 12 14 27 28 29 18 19 15 30 31 32 16 33 17 34 17 20 36 21 37 23 38 23 39 40 41 42 43 44 1.5046 1.4096 1.4421 0.9917 1.4235 1.4843 1.4165 1.4898 1.4045 1.4642 1.5632 1.544 1.5421 1.1082 1.5362 1.5318 1.1119 1.5378 1.4216 1.4276 1.1022 1.1068 1.1034 1.4188 1.4159 1.4241 1.1049 1.1035 1.1029 1.3917 1.0933 1.3915 1.0915 1.411 1.4079 1.0972 1.412 1.0968 1.4162 1.0942 1.4182 1.0943 1.1044 1.1039 1.1076 1.0999 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 8 16 17 23 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 2 2 6 7 7 12 6 6 6 27 27 28 7 7 18 1 1 9 8 8 8 30 30 31 9 9 16 12 12 17 3 3 14 4 4 15 11 11 20 11 11 21 18 18 23 19 19 23 3 3 3 4 4 40 5 5 20 5 5 5 42 42 43 1 2 3 4 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 10 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121.0807 108.0417 109.1571 109.1521 108.7812 108.793 112.8045 115.4449 124.7185 119.8362 111.3854 105.1422 111.3671 109.6532 109.5316 109.6691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 12 12 12 8 8 35 35 35 22 22 16 16 16 22 22 17 17 17 24 24 23 23 23 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 7 8 8 8 25 25 25 6 6 11 11 26 26 6 6 9 9 26 26 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 12 12 7 7 19 19 7 7 18 18 1 1 9 9 9 9 33 33 12 12 34 34 3 3 14 14 11 11 36 36 11 11 37 37 18 18 38 38 19 19 39 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 12 12 8 8 8 16 16 22 22 22 17 17 22 22 22 23 23 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 2 6 13 9 15 1 6 13 14 17 4 40 41 15 16 3 40 41 20 21 42 43 44 9 11 26 9 11 26 9 11 26 1 2 13 1 2 13 1 2 13 27 28 29 27 28 29 27 28 29 12 14 12 14 12 14 18 19 18 19 18 19 30 31 32 30 31 32 30 31 32 1 15 1 15 16 33 16 33 20 36 20 36 21 37 21 37 17 34 17 34 3 17 3 17 4 16 4 16 4 15 4 15 23 38 23 38 23 39 23 39 5 21 5 21 5 20 5 160.5413 46.667 -80.9076 -16.778 164.2476 54.0889 169.9374 -61.6103 -178.9824 0.8202 -1.1877 116.9513 -119.3379 179.7804 -0.6253 1.1174 -117.2619 119.4972 179.8917 0.1241 -61.2638 -179.9595 61.3353 44.7598 170.9616 -73.0872 170.6062 -63.1919 52.7593 -69.5951 56.6067 172.5579 -60.8146 -173.1407 61.4212 173.2459 60.9197 -64.5183 55.7581 -56.568 177.9939 -177.1379 -56.494 62.9007 -51.9929 68.651 -171.9543 63.2021 -176.1541 -56.7593 -15.1461 165.6825 -140.1774 40.6512 102.1145 -77.0569 109.4252 -69.341 -125.2612 55.9726 -6.7631 174.4708 -56.3117 62.7905 -175.7691 57.4482 176.5503 -62.0093 -179.6071 -60.5049 60.9355 0.3971 179.2919 179.5794 -1.5258 -179.7668 -1.2556 1.0426 179.5537 -178.6166 1.3896 0.189 -179.8049 178.5821 -2.4308 -0.2196 178.7675 179.8477 -0.4699 0.8716 -179.4461 179.7995 0.0169 1.3035 -178.479 179.7931 0.2398 0.1196 -179.4337 -0.125 179.4963 179.692 -0.6867 0.0277 -179.8885 -179.9784 0.1054 0.0334 179.8108 -178.9575 0.8199 -179.9994 -0.2195 -0.0808 179.6991 179.9476 0.1895 0.1739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 AuxInfo=1/0/N:10,13,24,18,19,20,21,14,15,22,6,11,23,9,12,16,17,7,8,2,5,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s3s14;s4s15s16;s11;s11;s18;s19;s3s4;s5s20s21;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314854 0.000000 5.466141 7.635039 0.000000 4.776865 7.090223 2.409047 0.000000 8.140860 8.601120 7.772632 9.356709 0.000000 2.451390 2.395120 6.221048 6.417362 6.387682 0.000000 2.949735 3.784480 4.980414 5.648833 5.667352 1.552700 0.000000 1.435822 1.437460 6.320280 6.002812 7.868933 1.547510 2.558459 0.000000 2.449005 4.168278 3.689372 4.129349 6.417106 2.538741 1.520473 2.822617 0.000000 3.821670 2.901794 7.504815 7.881773 6.461321 1.537999 2.551125 2.566726 3.881061 0.000000 4.229661 4.906341 5.298785 6.370150 4.140692 2.536064 1.526660 3.891220 2.541904 3.111121 0.000000 1.368616 3.571987 4.105048 3.674133 7.579806 2.825777 2.548683 2.384359 1.410648 4.307832 3.728656 0.000000 2.431293 2.397659 6.563480 6.311085 8.717502 2.597169 3.159576 1.535472 3.387590 3.113704 4.630687 3.071694 0.000000 3.706933 5.570599 2.441535 3.572312 6.314972 3.858294 2.541253 4.208948 1.408685 5.076924 3.023275 2.428006 4.573924 0.000000 2.339171 4.651624 3.568460 2.440039 8.471117 4.218424 3.842747 3.621575 2.449764 5.705896 4.878567 1.401208 4.128217 2.818690 0.000000 4.118399 6.274712 1.360879 2.271168 7.355919 4.928532 3.797580 4.969162 2.398495 6.268141 4.335069 2.752544 5.294406 1.380307 2.399829 0.000000 3.597369 5.899566 2.271008 1.360582 8.341334 5.070255 4.297866 4.739807 2.777436 6.526684 5.091120 2.380807 5.116491 2.404196 1.377420 1.372433 0.000000 5.443337 5.971271 5.836408 7.274919 3.658351 3.584347 2.522440 4.947336 3.580427 3.692101 1.389766 4.893604 5.398995 3.736042 6.003665 5.081760 6.047562 0.000000 4.514600 5.217981 5.567057 6.480069 3.658859 3.097942 2.521578 4.416674 3.130166 3.813867 1.389763 4.060151 5.478879 3.563073 5.064147 4.653280 5.284530 2.415891 0.000000 6.634425 7.110243 6.560703 8.175112 2.386552 4.744834 3.805876 6.190440 4.754122 4.745814 2.407197 6.058447 6.753750 4.732813 7.091276 5.983943 7.026103 1.394822 2.789791 0.000000 5.896346 6.490596 6.322031 7.476361 2.387167 4.389037 3.805286 5.775198 4.424835 4.841298 2.407131 5.407512 6.817840 4.597315 6.315530 5.624397 6.380974 2.789623 1.394878 2.416027 0.000000 5.752554 8.042458 1.442111 1.442201 9.007375 6.993951 5.951587 6.829259 4.506512 8.384707 6.435545 4.486079 7.077223 3.521017 3.518357 2.163056 2.162801 7.126860 6.587159 7.890307 7.406194 0.000000 6.825197 7.334232 6.781880 8.265402 1.361196 5.071596 4.306155 6.539068 5.097139 5.236972 2.779496 6.273026 7.367470 5.097781 7.225378 6.221843 7.171951 2.415839 2.415981 1.394857 1.394879 8.017817 0.000000 8.586537 9.061194 8.282256 9.689851 1.426622 7.015151 6.443255 8.448281 7.054274 7.210219 4.955818 8.067735 9.472982 6.982990 8.862427 7.885528 8.752488 4.793057 4.103731 3.670579 2.709090 9.391283 2.378153 0.000000 2.650502 2.550315 6.464395 6.552428 6.104396 1.099679 2.180662 2.128789 2.937758 2.126041 2.681797 3.081019 3.493942 4.205991 4.367474 5.185322 5.248436 3.898906 2.708627 4.839321 3.943920 7.172625 4.857474 6.524783 0.000000 3.513700 4.184232 5.203692 6.029523 6.103981 2.156678 1.099876 2.913301 2.097592 2.674758 2.144326 3.124598 2.957972 2.847338 4.349934 4.115008 4.713683 2.566263 3.409430 3.959217 4.551273 6.240254 4.768568 7.053884 3.057974 0.000000 4.095582 2.535992 8.379690 8.527508 7.234801 2.189506 3.512004 2.777001 4.699277 1.094655 4.097504 4.866859 3.369883 5.985805 6.225386 7.095256 7.195199 4.734574 4.597677 5.699195 5.586159 9.159318 6.072496 7.872469 2.493866 3.693756 0.000000 4.223837 3.411571 7.589315 8.075380 6.915487 2.191264 2.791946 2.905189 4.103645 1.094747 3.500693 4.614976 2.880884 5.192519 5.985823 6.402121 6.732502 3.789697 4.486539 4.942865 5.495529 8.513579 5.687827 7.820696 3.057521 2.459672 1.772108 0.000000 4.621189 3.840209 7.765700 8.378523 5.573031 2.184652 2.831131 3.514198 4.290991 1.094849 2.810762 4.936882 4.154117 5.333339 6.327722 6.607424 7.021362 3.179642 3.398787 3.999936 4.176431 8.754232 4.434595 6.338471 2.441697 3.030167 1.758971 1.767200 0.000000 2.632080 2.684065 6.888421 6.285479 9.727985 3.533235 4.114194 2.171637 4.047767 4.119739 5.615844 3.397965 1.096909 5.165186 4.158363 5.647977 5.231866 6.440693 6.380411 7.799017 7.749359 7.197109 8.373122 10.433309 4.291772 3.960433 4.211084 3.918555 5.184617 0.000000 2.778988 3.371291 5.818222 5.819778 8.451050 2.881427 2.866106 2.201543 2.942626 3.484296 4.349550 2.910228 1.093683 3.902320 3.893373 4.634511 4.635387 4.974457 5.356481 6.365420 6.668262 6.423032 7.097773 9.298323 3.874006 2.411465 4.016175 3.081635 4.395519 1.755513 0.000000 3.384099 2.626488 7.487213 7.379251 8.900689 2.909633 3.636250 2.189565 4.213557 2.846803 4.967764 4.083312 1.094547 5.391651 5.206129 6.239975 6.166177 5.559823 5.892777 6.882822 7.154578 8.088469 7.583613 9.721721 3.845736 3.275116 2.945560 2.382127 3.901511 1.759244 1.780548 0.000000 4.616738 6.260164 2.725142 4.410554 5.665957 4.273037 2.768975 4.893550 2.180907 5.266722 2.815748 3.424028 5.180872 1.085228 3.903507 2.139720 3.380929 3.144601 3.487526 4.014843 4.288546 4.052577 4.513294 6.466501 4.655843 2.887482 6.271863 5.300992 5.346246 5.890375 4.429788 5.857577 0.000000 2.564642 4.728841 4.418079 2.740864 9.403185 4.821178 4.718155 3.956207 3.436908 6.286428 5.810713 2.171043 4.451820 3.903690 1.085092 3.383895 2.147325 6.989939 5.914450 8.084366 7.174715 4.065949 8.164830 9.717197 4.895281 5.230605 6.652463 6.600773 6.991058 4.234698 4.401618 5.534418 4.988361 0.000000 2.667172 0.971780 8.036767 7.300599 9.529297 3.222102 4.495141 1.971482 4.734508 3.642976 5.736223 3.978054 2.376467 6.099353 4.894868 6.689738 6.190494 6.758886 6.125310 7.954597 7.423861 8.335873 8.245648 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7.903366 6.815898 7.734978 5.382324 9.291234 7.333535 5.346465 7.829997 4.361828 4.352383 3.053860 3.049749 8.086709 7.467713 8.875543 8.313036 1.103876 8.983160 10.442797 8.039493 7.030012 10.061679 9.402038 9.638062 7.965816 7.048975 8.797847 4.832769 4.838711 8.973522 8.265597 7.135863 9.595759 8.634519 1.839382 0.000000 8.837103 9.472694 7.688912 9.299292 2.133886 7.367809 6.656217 8.775664 7.044561 7.646977 5.206019 8.125015 9.747613 6.676014 8.804066 7.459957 8.469944 5.123286 4.226467 4.094129 2.876541 8.856075 2.777255 1.107620 6.937174 7.284863 8.385584 8.206459 6.797056 10.710710 9.479974 9.996919 6.017984 9.712164 10.327260 6.123630 4.741550 4.521701 2.379326 8.709362 9.723176 0.000000 10.055245 10.387093 9.258265 10.942470 2.048199 8.267309 7.656596 9.766329 8.311401 8.225592 6.135100 9.459800 10.666700 8.052298 10.285034 8.978879 10.031421 5.717677 5.368843 4.432806 3.963987 10.503095 3.329345 1.099919 7.916196 8.149461 8.916659 8.703791 7.240563 11.692120 10.441017 10.746425 7.311446 11.206430 11.306600 6.597778 6.050583 4.492020 3.682335 10.422320 11.327227 1.804475 0.000000 8.767679 8.957275 8.750158 10.121254 2.133664 7.012311 6.648513 8.488130 7.327868 7.013426 5.206905 8.327104 9.546120 7.306437 9.198452 8.255400 9.131879 5.124439 4.228667 4.095227 2.878890 9.907641 2.777486 1.107624 6.506229 7.304331 7.588276 7.660519 6.047949 10.529075 9.463224 9.656080 6.760160 10.034990 9.867145 6.124976 4.751160 4.523641 2.386144 9.844406 10.824489 1.809413 1.804655 0.000000 0.2752525 0.1681248 0.1146380 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 17020 NPrTT= 87300 LenC2= 14563 LenP2D= 45793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 271 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1110.27307893534 -1110.38517072869 -0.112091793349 -1110.61693616105 -0.231765432362 -1110.63026377039 -0.013327609336 -1110.65833468236 -0.028070911968 -1110.66086637994 -0.002531697581 -1110.66095014027 -0.000083760333 -1110.66096228883 -0.000012148560 -1110.66106388575 -0.000101596914 -1110.66107066457 -0.000006778826 -1110.66106766795 0.000002996625 -1110.66107141671 -0.000003748759 -1110.66107151040 -0.000000093692 -1110.66107151140 -0.000000001000 -1110.66107151157 -0.000000000170 -1110.66107151156 0.000000000011 -1110.66107151163 -0.000000000075 -1110.66107151 17 1.107150824906e+03 -6.772194786741e+03 2.465307091249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03739491e-02 3.70964489e-02 2.40455009e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 6 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 0.012921919 -0.013010247 -0.020314637 -0.014071514 0.005909797 -0.011215658 0.000634273 0.025041375 0.008981618 0.018513660 0.012203355 -0.006690362 -0.027301747 0.009372335 0.021466916 -0.002575545 -0.004617296 0.001919969 0.003164117 -0.002715239 -0.002374900 -0.019418265 -0.023473177 0.018244053 -0.004716086 -0.004686952 -0.000438298 0.001186645 -0.001192729 -0.001181739 0.033030721 -0.015302599 0.005961497 -0.001551468 0.018997838 0.005072214 0.003213771 0.003585030 0.004640767 -0.004369702 -0.000390570 0.001904985 0.010922466 -0.002576229 -0.006737753 -0.039133672 -0.031408615 0.012833338 -0.002635247 -0.046197589 -0.015825551 -0.009167257 0.003634448 0.004807896 -0.004734227 0.003360858 -0.006140766 -0.008550344 0.001428655 0.016425352 0.015925089 -0.005037834 -0.016009016 0.031676014 0.066097493 0.003872691 0.008111341 -0.002444989 -0.009495943 -0.015880823 0.008764283 -0.008449648 0.001983061 0.003150545 -0.006015898 -0.004039819 -0.003636706 0.007499196 0.002801118 -0.004014322 -0.003388868 0.001162317 -0.000789306 0.007603204 -0.005092314 0.004360446 0.000113262 0.006811033 -0.000279527 -0.003485147 -0.000616405 0.005098139 0.004225297 -0.005646344 -0.002457126 0.001730939 -0.006013185 0.001006727 0.001828006 0.002865955 -0.003634718 -0.002605763 0.014871470 -0.009459618 -0.001100715 0.002894759 -0.002296627 0.005227865 0.005505550 -0.001348617 -0.003318515 -0.005728584 0.002291308 0.002244194 -0.005599933 0.003134356 -0.003250018 -0.002043238 0.004342704 -0.005596753 0.004813107 0.000625064 0.005559359 0.006908987 0.002070865 -0.005855665 -0.004689366 0.001498066 0.004312896 0.003657712 -0.005003055 -0.006983902 0.066097493 0.012431490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.69397869091 -1110.69400811209 -0.000029421179 -1110.69400582648 0.000002285609 -1110.69400875664 -0.000002930160 -1110.69400879721 -0.000000040564 -1110.69400881142 -0.000000014209 -1110.69400881231 -0.000000000899 -1110.69400881236 -0.000000000046 -1110.69400881237 -0.000000000005 -1110.69400881 9 1.105410602160e+03 -6.703582612139e+03 2.432243101201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.807958 -18.804597 -18.791966 -18.782649 -18.771376 -10.014542 -10.014068 -9.967640 -9.963970 -9.962833 -9.960986 -9.951159 -9.919896 -9.914491 -9.910810 -9.909740 -9.909084 -9.908514 -9.907243 -9.906125 -9.905697 -9.902688 -9.896481 -9.879433 -1.023087 -0.982309 -0.967309 -0.940098 -0.927482 -0.789685 -0.778230 -0.748370 -0.705912 -0.685464 -0.684375 -0.678541 -0.662745 -0.642381 -0.622307 -0.604584 -0.580850 -0.563583 -0.556515 -0.553278 -0.525324 -0.505140 -0.494186 -0.479136 -0.462487 -0.457421 -0.452443 -0.448190 -0.430817 -0.415887 -0.412620 -0.409295 -0.401087 -0.397686 -0.395765 -0.392933 -0.382174 -0.377069 -0.374786 -0.368333 -0.357525 -0.351270 -0.345258 -0.335575 -0.333254 -0.324363 -0.318175 -0.315302 -0.313173 -0.311241 -0.309386 -0.307136 -0.298834 -0.285117 -0.278248 -0.271361 -0.268305 -0.242102 -0.237245 -0.227530 -0.207917 -0.189922 -0.168724 -0.041856 -0.035531 -0.027459 -0.014518 0.028350 0.043689 0.046046 0.054232 0.064945 0.077541 0.084476 0.089542 0.092195 0.093979 0.101358 0.103668 0.108602 0.113395 0.120993 0.129033 0.133619 0.136866 0.144238 0.146670 0.152015 0.157369 0.164998 0.167643 0.169445 0.172112 0.178015 0.180424 0.181814 0.189019 0.194845 0.200274 0.203477 0.211383 0.212853 0.216268 0.227556 0.228940 0.230674 0.234719 0.239578 0.247341 0.252469 0.266898 0.271762 0.278577 0.280034 0.287889 0.290690 0.293063 0.294492 0.300845 0.313198 0.317011 0.322032 0.331215 0.337842 0.343139 0.346125 0.356303 0.361079 0.363912 0.373738 0.379252 0.383790 0.390384 0.395593 0.399304 0.404738 0.407924 0.412069 0.421747 0.428109 0.431915 0.439001 0.440154 0.445680 0.454051 0.457274 0.459310 0.464753 0.482421 0.493115 0.498106 0.501732 0.510189 0.522792 0.532065 0.542237 0.557348 0.580851 0.582588 0.587075 0.591784 0.610747 0.611903 0.625234 0.629746 0.636811 0.658159 0.679077 0.683475 0.715802 0.725451 0.741704 0.757667 0.760992 0.775302 0.786145 0.789175 0.792649 0.817831 0.821728 0.835192 0.843073 0.862366 0.865362 0.879689 0.885977 0.902358 0.920503 0.923046 0.930631 0.949294 0.967392 0.980248 0.986303 0.993581 1.008507 1.024671 1.031169 1.044327 1.051147 1.054623 1.060646 1.070233 1.080357 1.085801 1.094454 1.101607 1.111349 1.135336 1.147466 1.153330 1.160616 1.180707 1.199300 1.205303 1.218053 1.237478 1.240885 1.281387 1.300879 1.305619 1.349809 1.380812 1.420810 1.444721 1.495932 1.559511 1.723341 1.768350 1.780413 1.794611 1.862381 22.279885 22.369679 22.458090 22.488605 22.511938 22.541978 22.558623 22.576615 22.582662 22.614433 22.632085 22.647833 22.682929 22.687326 22.711479 22.729192 22.749825 22.789751 22.795866 41.529159 41.545743 41.554792 41.561536 41.603856 29.116404 29.116464 29.116492 29.115342 29.116811 15.959735 15.962081 15.953815 15.957081 15.955505 15.953493 15.958349 15.956305 15.954400 15.956755 15.954459 15.953706 15.953602 15.954387 15.954580 15.954151 15.954369 15.954818 15.956133 2.307923 2.384836 2.539219 2.814285 2.655138 1.549456 1.564548 1.516112 1.716232 1.696008 1.698882 1.624048 1.547116 1.578106 1.714913 1.666804 1.710366 1.627624 1.704744 1.468335 1.603312 1.783475 1.604769 1.404829 1.386888 1.192059 1.436046 1.548116 1.417140 1.613924 1.163515 1.452898 1.448127 1.395509 1.345828 1.405759 1.196512 1.250479 1.546614 1.302261 1.185813 1.127443 1.251634 1.160108 1.375086 1.720528 1.785569 1.772176 2.473301 1.688360 1.857654 1.649952 1.546421 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85929 0.94428 0.91592 1.21223 0.97913 1.23185 0.39110 0.18209 0.42448 1.13233 0.85942 0.94547 0.91303 1.09501 1.12270 1.23125 0.32059 0.35890 0.44452 1.13241 0.85926 0.95271 0.91187 1.08481 1.03841 1.28302 0.28623 0.28106 0.44169 1.13241 0.85925 0.95363 0.90999 1.16533 0.95635 1.28405 0.38651 0.17509 0.44512 1.13233 0.85936 0.94520 0.90206 1.08526 1.23774 1.10606 0.29846 0.41102 0.28785 1.17431 0.81402 0.72102 0.60133 0.84748 0.86085 0.91768 0.00082 0.05021 0.11858 1.17427 0.81386 0.71500 0.68646 0.86107 0.86638 0.91248 0.06097 0.09670 0.21375 1.17466 0.81380 0.76070 0.47999 0.87008 0.72059 0.82362 0.11415 -0.00833 0.06660 1.17430 0.81392 0.73933 0.42420 0.87293 0.89586 0.83893 -0.05752 -0.15687 0.11241 1.17421 0.81428 0.72196 0.71995 0.90050 0.90581 0.91133 0.20189 0.20612 0.20728 1.17436 0.81390 0.74870 0.42255 0.87771 0.81063 0.90309 -0.09625 0.13101 -0.33085 1.17440 0.81385 0.76212 0.38474 0.92881 0.76678 0.84712 0.00837 0.00186 0.16939 1.17421 0.81426 0.72572 0.68529 0.91944 0.93194 0.87695 0.21369 0.24344 0.15085 1.17428 0.81403 0.74218 0.57784 0.91037 0.90555 0.82926 0.15612 0.15301 0.24554 1.17424 0.81412 0.73939 0.56507 0.91290 0.89299 0.85481 0.19891 0.11902 0.24423 1.17434 0.81393 0.76556 0.33323 0.94781 0.74923 0.87726 0.00132 -0.00051 0.16506 1.17437 0.81393 0.77023 0.33012 0.81273 0.88771 0.86471 0.05547 -0.06557 0.15495 1.17439 0.81401 0.75073 0.56447 0.89708 0.79551 0.92043 0.10701 0.23037 0.19963 1.17437 0.81394 0.74882 0.56765 0.90471 0.79081 0.91955 0.12072 0.19395 0.14748 1.17434 0.81409 0.74743 0.55464 0.91458 0.80953 0.90456 0.13018 0.20467 0.10677 1.17431 0.81409 0.74455 0.54546 0.89562 0.82806 0.91417 0.05977 0.25133 0.14212 1.17462 0.81399 0.77717 0.61794 0.74760 0.81015 0.93358 0.08614 0.06618 0.17555 1.17448 0.81402 0.77552 0.33054 0.77220 0.80539 0.94844 0.00996 0.14413 -0.08338 1.17435 0.81432 0.74825 0.68686 0.95041 0.92359 0.76114 0.21493 0.17250 0.09178 0.51240 0.22001 0.51378 0.24314 0.50830 0.23336 0.51141 0.29254 0.50974 0.25082 0.50810 0.26476 0.50985 0.24699 0.50811 0.24961 0.51002 0.21582 0.50747 0.22038 0.48259 0.16346 0.51660 0.24821 0.51504 0.24081 0.51179 0.23923 0.51567 0.24509 0.51489 0.25130 0.51491 0.25054 0.51174 0.26701 0.51307 0.24169 0.51177 0.26741 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O C 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 -0.272736 -0.423224 -0.271475 -0.267737 -0.265359 -0.106293 -0.400946 0.184137 0.342505 -0.763337 0.545142 0.142574 -0.735798 -0.508179 -0.515686 0.172773 0.201357 -0.453652 -0.381990 -0.360783 -0.369493 -0.202926 0.308713 -0.538145 0.267590 0.243086 0.258335 0.196051 0.239432 0.227137 0.243153 0.242282 0.274156 0.272153 0.353942 0.235190 0.244154 0.248986 0.239246 0.233817 0.234543 0.221245 0.245240 0.220819 0.00000 -1.05979669e-01 2.15511906e-01 6.03587863e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2694 0.5478 0.0015 0.6104 -132.7848 -131.8687 -135.4340 -5.5758 10.8423 -10.6136 0.5776 1.4938 -2.0715 -5.5758 10.8423 -10.6136 -20.1202 63.0118 -1.7454 64.5472 43.3416 -48.6239 -25.8216 13.4836 -5.1093 26.3311 -6946.2164 -3939.7297 -734.7660 -200.6947 328.4268 76.9382 26.2460 -20.1637 89.1295 -1535.5371 -1206.4061 -822.0906 -29.5553 25.9233 -23.3275 0 -1110.6940088 5.657E-9 5.121E-5 0.429462,1.110627,-1.540089,-4.1454626,8.0609718,-7.8909837 C01 [X(C19H20O5)] -0.1059797 0.2155119 0.0006036 @ -0.000047245 -0.000200759 0.000023901 -0.000030770 -0.000076301 -0.000047473 -0.000047143 0.000071541 0.000110688 0.000120091 0.000011657 0.000003034 -0.000075892 0.000002444 0.000084961 -0.000039453 -0.000022093 0.000000182 0.000002803 -0.000019325 -0.000014988 0.000152472 0.000197012 -0.000036800 0.000021209 -0.000083506 -0.000022579 0.000000308 0.000005423 -0.000022158 -0.000018287 -0.000001008 0.000007325 -0.000101632 0.000194280 0.000102141 -0.000009769 -0.000058648 -0.000014102 0.000032180 0.000087962 0.000001956 0.000066585 0.000023745 -0.000024975 0.000003295 -0.000123989 -0.000056573 -0.000141125 -0.000065321 0.000030590 -0.000011087 0.000013699 -0.000007564 -0.000022124 0.000018591 0.000002865 0.000003765 -0.000010886 0.000013635 0.000025906 -0.000003830 -0.000011710 0.000056157 0.000112434 -0.000015174 0.000110266 -0.000050140 -0.000019823 -0.000021457 0.000038795 -0.000100532 0.000015036 -0.000004849 -0.000001306 0.000008080 0.000001015 -0.000002678 0.000005699 0.000002840 -0.000002228 0.000006339 -0.000001339 -0.000008452 0.000008282 -0.000001563 -0.000002112 -0.000005080 0.000009752 -0.000005712 -0.000003172 0.000013341 -0.000003866 0.000006842 0.000010964 0.000005813 -0.000005729 -0.000014873 -0.000004963 -0.000017334 -0.000000920 0.000009105 -0.000006495 0.000010293 0.000015639 0.000001937 -0.000009071 -0.000006404 0.000005325 -0.000001798 0.000003520 -0.000005698 -0.000003514 -0.000013642 -0.000010110 -0.000001081 0.000010622 -0.000024855 -0.000029193 -0.000000031 -0.000029280 -0.000018066 -0.000003374 0.000000587 -0.000009031 0.000005609 0.000014359 -0.000013438 0.000011290 0.000006216 -0.000001242 0.000006342 308.2002999999998 AuxInfo=1/0/N:10,13,24,18,19,20,21,14,15,22,6,11,23,9,12,16,17,7,8,2,5,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s3s14;s4s15s16;s11;s11;s18;s19;s3s4;s5s20s21;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000146592 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:10,13,24,18,19,20,21,14,15,22,6,11,23,9,12,16,17,7,8,2,5,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s3s14;s4s15s16;s11;s11;s18;s19;s3s4;s5s20s21;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31172.inp" -scrdir="/scratch/" chk=000146592-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 000146592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000065 0.064922 0.015443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.828391e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.2349068807 280 656 280 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:10,13,24,18,19,20,21,14,15,22,6,11,23,9,12,16,17,7,8,2,5,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s3s14;s4s15s16;s11;s11;s18;s19;s3s4;s5s20s21;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327228 0.000000 5.586937 7.757800 0.000000 4.901299 7.224821 2.406777 0.000000 8.389581 8.732998 7.901667 9.592598 0.000000 2.489603 2.396410 6.325785 6.525778 6.493355 0.000000 2.979843 3.789557 5.095060 5.751511 5.783515 1.563165 0.000000 1.504571 1.442089 6.502028 6.199872 7.998832 1.544047 2.556074 0.000000 2.484686 4.192859 3.786738 4.216661 6.565250 2.557465 1.536192 2.880862 0.000000 3.868657 2.908775 7.648019 8.021680 6.427988 1.542146 2.576603 2.558212 3.926651 0.000000 4.307167 4.926970 5.364270 6.462833 4.252506 2.545877 1.531769 3.905172 2.555219 3.075644 0.000000 1.409574 3.616215 4.184837 3.756760 7.798349 2.867864 2.576369 2.480846 1.421646 4.372385 3.784033 0.000000 2.452808 2.464800 6.790530 6.534941 8.772566 2.622601 3.141037 1.537811 3.445189 3.184762 4.605183 3.147486 0.000000 3.765688 5.616913 2.529443 3.644095 6.385197 3.882886 2.568767 4.298254 1.427593 5.133940 2.995265 2.452100 4.693736 0.000000 2.386242 4.709258 3.647540 2.518641 8.737820 4.278144 3.901080 3.743531 2.495620 5.790911 4.963901 1.424086 4.246603 2.875781 0.000000 4.183320 6.334837 1.423477 2.325702 7.467868 4.963726 3.834518 5.083811 2.422599 6.336758 4.336330 2.775456 5.443855 1.391684 2.448842 0.000000 3.651068 5.959865 2.327168 1.416519 8.554025 5.119331 4.350395 4.863492 2.814252 6.607815 5.145080 2.396570 5.262381 2.447763 1.391519 1.410983 0.000000 5.527570 5.940139 6.093952 7.505824 3.686554 3.565716 2.567192 4.922840 3.692025 3.579185 1.418754 5.008344 5.332449 3.880512 6.175452 5.249685 6.234491 0.000000 4.694994 5.372567 5.443422 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4.502528 4.764032 5.473368 8.824786 5.581207 7.842053 3.101325 2.508996 1.792511 0.000000 4.658211 3.850515 7.840646 8.456244 5.484679 2.184149 2.848517 3.509020 4.300954 1.103370 2.751967 4.970257 4.220768 5.333343 6.374881 6.613942 7.050189 3.045447 3.386457 3.851608 4.131633 8.904495 4.328751 6.366001 2.482581 3.098378 1.791538 1.783005 0.000000 2.654449 2.705309 7.192696 6.591908 9.823172 3.552345 4.122161 2.172623 4.146627 4.163721 5.621476 3.510809 1.104948 5.345688 4.328465 5.872616 5.448287 6.409576 6.500918 7.789000 7.869129 7.597577 8.435896 10.686659 4.287126 3.923472 4.237569 3.977690 5.231372 0.000000 2.739855 3.423823 6.018689 5.979397 8.501412 2.918418 2.844204 2.198739 2.967775 3.612512 4.317911 2.916470 1.103512 4.005949 3.939744 4.750522 4.725950 4.946571 5.397723 6.353262 6.717972 6.694586 7.124860 9.472259 3.872630 2.365080 4.142262 3.253095 4.512926 1.782574 0.000000 3.423169 2.752345 7.671496 7.586032 8.821476 2.901289 3.553343 2.181802 4.224208 2.886108 4.853190 4.143218 1.102883 5.454199 5.317370 6.344999 6.289476 5.356427 5.915219 6.694509 7.157507 8.375477 7.493279 9.809739 3.870381 3.121457 3.039755 2.391322 3.936514 1.792712 1.796821 0.000000 4.667882 6.287479 2.839953 4.495297 5.612647 4.271303 2.776279 4.959011 2.192404 5.296787 2.713929 3.448012 5.294550 1.093279 3.968907 2.170358 3.442313 3.265158 3.184074 4.089960 4.028441 4.222124 4.420410 6.390441 4.544270 3.021922 6.290498 5.406506 5.311491 6.067403 4.552970 5.900898 0.000000 2.587935 4.768881 4.512939 2.855284 9.700073 4.867429 4.764964 4.060179 3.477448 6.353050 5.899991 2.188950 4.546039 3.967092 1.091479 3.452468 2.186237 7.148340 6.038409 8.285049 7.343157 4.242956 8.373181 10.127351 4.829434 5.280111 6.687580 6.718970 7.026415 4.376268 4.416504 5.640910 5.060247 0.000000 2.437681 0.991749 8.017205 7.203474 9.659090 3.264744 4.517611 1.994318 4.673987 3.855208 5.762763 3.836458 2.655815 6.063907 4.703704 6.609349 6.040781 6.806247 6.201236 8.013428 7.504944 8.352928 8.322387 10.267821 3.402490 4.845166 3.440479 4.261478 4.829594 2.471867 3.646257 3.064075 6.838802 4.548872 0.000000 5.690442 6.022100 6.392197 7.789045 4.549594 3.764642 2.767321 4.943825 3.944164 3.598837 2.178361 5.227950 5.034296 4.175486 6.419339 5.542670 6.510486 1.097158 3.425874 2.165371 3.917115 7.743345 3.432128 5.853803 4.407310 2.322846 4.674366 3.302355 3.251700 6.113914 4.561333 4.929724 3.580376 7.376634 6.844827 0.000000 4.148033 4.990264 5.224636 5.912285 4.660089 3.146985 2.770731 4.281723 2.926357 4.100060 2.175367 3.640421 5.475041 3.328593 4.519005 4.225755 4.732560 3.425827 1.096759 3.913922 2.167727 6.172459 3.433751 4.953951 2.533591 3.821160 4.763901 4.876285 3.819074 6.288018 5.399592 5.968838 3.434825 5.313288 5.736017 4.337058 0.000000 7.702646 7.961321 7.554588 9.299511 2.563809 5.635928 4.755154 7.051175 5.798157 5.331842 3.463607 7.151131 7.413682 5.716618 8.244860 6.993154 8.136509 2.189182 3.911365 1.094210 3.435777 8.995396 2.166004 4.024666 5.906795 4.687084 6.282949 5.299937 4.530095 8.506688 7.016577 7.291277 4.860529 9.250372 8.872058 2.514626 5.007904 0.000000 6.616438 7.181375 6.591165 7.780459 2.791514 5.217964 4.738450 6.575784 5.140995 5.659336 3.450597 6.063512 7.694396 5.119571 6.846751 5.992154 6.781003 3.914116 2.170524 3.451704 1.094284 7.676723 2.193442 2.588460 4.649528 5.567867 6.324140 6.380241 4.933864 8.605646 7.566250 8.006027 4.750281 7.680915 8.015646 5.011268 2.482210 4.347247 0.000000 6.602966 8.870253 2.121050 2.121042 9.342739 7.782657 6.781511 7.797113 5.352262 9.224338 7.064700 5.324963 8.240955 4.337249 4.335224 3.037066 3.033941 7.955222 6.846965 8.576277 7.551852 1.104417 8.394336 9.529739 7.669702 7.260688 9.957175 9.537566 9.442793 8.464877 7.604394 9.226873 4.800693 4.827116 8.991125 8.371673 6.371508 9.392040 7.656862 0.000000 6.625148 8.927023 2.120580 2.120790 10.016061 7.903366 6.815898 7.734978 5.382325 9.291234 7.333535 5.346466 7.829998 4.361828 4.352383 3.053861 3.049750 8.086710 7.467713 8.875544 8.313036 1.103876 8.983161 10.442798 8.039494 7.030013 10.061680 9.402039 9.638063 7.965816 7.048975 8.797847 4.832770 4.838711 8.973522 8.265598 7.135864 9.595760 8.634519 1.839382 0.000000 8.837103 9.472694 7.688911 9.299291 2.133887 7.367809 6.656217 8.775663 7.044561 7.646977 5.206018 8.125015 9.747613 6.676014 8.804066 7.459957 8.469943 5.123285 4.226467 4.094129 2.876541 8.856075 2.777256 1.107620 6.937174 7.284863 8.385583 8.206459 6.797056 10.710710 9.479974 9.996918 6.017984 9.712164 10.327260 6.123630 4.741550 4.521701 2.379327 8.709362 9.723175 0.000000 10.055245 10.387093 9.258265 10.942470 2.048199 8.267309 7.656596 9.766328 8.311401 8.225592 6.135099 9.459800 10.666700 8.052298 10.285034 8.978879 10.031421 5.717677 5.368843 4.432805 3.963986 10.503095 3.329345 1.099919 7.916196 8.149461 8.916658 8.703791 7.240563 11.692119 10.441016 10.746425 7.311446 11.206430 11.306600 6.597778 6.050582 4.492020 3.682336 10.422320 11.327228 1.804476 0.000000 8.767679 8.957274 8.750158 10.121254 2.133664 7.012312 6.648513 8.488130 7.327868 7.013426 5.206905 8.327104 9.546120 7.306437 9.198452 8.255400 9.131879 5.124438 4.228667 4.095226 2.878890 9.907641 2.777486 1.107624 6.506229 7.304331 7.588276 7.660519 6.047949 10.529074 9.463224 9.656080 6.760160 10.034990 9.867145 6.124976 4.751160 4.523641 2.386144 9.844406 10.824489 1.809413 1.804655 0.000000 C19H20O5 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 0 308.2002999999998 AuxInfo=1/0/N:10,13,24,18,19,20,21,14,15,22,6,11,23,9,12,16,17,7,8,2,5,3,4,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:44OOOOOCCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s7;s1s9;s8;s9;s12;s3s14;s4s15s16;s11;s11;s18;s19;s3s4;s5s20s21;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s2;s18;s19;s20;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2752525 0.1681248 0.1146380 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= 17020 NPrTT= 87300 LenC2= 14563 LenP2D= 45793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1110.33145009697 -1110.42561427743 -0.094164180459 -1110.64844479211 -0.222830514675 -1110.66351162732 -0.015066835213 -1110.69056670847 -0.027055081156 -1110.69366288395 -0.003096175477 -1110.69376260726 -0.000099723313 -1110.69377431623 -0.000011708966 -1110.69407061804 -0.000296301806 -1110.69407571462 -0.000005096584 -1110.69407393180 0.000001782817 -1110.69407623814 -0.000002306332 -1110.69407628558 -0.000000047442 -1110.69407628623 -0.000000000648 -1110.69407628650 -0.000000000276 -1110.69407628651 -0.000000000010 -1110.69407629 16 1.105410246843e+03 -6.703582202457e+03 2.432242972447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.42D+02 1.06D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.49D+02 2.09D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.01D+00 8.98D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.21D-03 3.80D-03. 95 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.52D-07 3.30D-05. 12 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 9.61D-12 4.69D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 4.32D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.012 -2.142 241.982 11.633 5.206 161.898 451.918 -14.997 414.249 58.246 1.716 329.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7700.800S 2017-07-20T20:17:55.000+02:00 -18.80797 -18.80460 -18.79196 -18.78265 -18.77138 -10.01455 -10.01407 -9.96764 -9.96398 -9.96284 -9.96099 -9.95116 -9.91990 -9.91449 -9.91082 -9.90975 -9.90908 -9.90852 -9.90725 -9.90612 -9.90570 -9.90268 -9.89648 -9.87943 -1.02309 -0.98231 -0.96731 -0.94010 -0.92748 -0.78969 -0.77823 -0.74837 -0.70591 -0.68546 -0.68438 -0.67854 -0.66274 -0.64238 -0.62231 -0.60458 -0.58085 -0.56359 -0.55652 -0.55328 -0.52532 -0.50514 -0.49419 -0.47914 -0.46249 -0.45743 -0.45245 -0.44819 -0.43082 -0.41589 -0.41262 -0.40929 -0.40109 -0.39769 -0.39577 -0.39293 -0.38218 -0.37707 -0.37479 -0.36833 -0.35752 -0.35127 -0.34526 -0.33557 -0.33325 -0.32436 -0.31818 -0.31530 -0.31318 -0.31124 -0.30939 -0.30714 -0.29883 -0.28512 -0.27825 -0.27136 -0.26831 -0.24210 -0.23725 -0.22753 -0.20792 -0.18992 -0.16872 -0.04186 -0.03553 -0.02746 -0.01452 0.02835 0.04369 0.04605 0.05422 0.06494 0.07754 0.08447 0.08954 0.09219 0.09398 0.10136 0.10366 0.10860 0.11340 0.12099 0.12903 0.13361 0.13686 0.14423 0.14667 0.15201 0.15737 0.16499 0.16765 0.16944 0.17210 0.17801 0.18042 0.18181 0.18901 0.19484 0.20027 0.20348 0.21138 0.21285 0.21626 0.22755 0.22893 0.23067 0.23470 0.23957 0.24733 0.25247 0.26690 0.27176 0.27859 0.28003 0.28789 0.29069 0.29307 0.29451 0.30084 0.31320 0.31701 0.32203 0.33121 0.33785 0.34315 0.34612 0.35630 0.36106 0.36390 0.37374 0.37925 0.38379 0.39038 0.39558 0.39932 0.40472 0.40791 0.41207 0.42175 0.42811 0.43192 0.43900 0.44017 0.44569 0.45404 0.45726 0.45930 0.46475 0.48240 0.49311 0.49811 0.50173 0.51018 0.52280 0.53206 0.54222 0.55734 0.58086 0.58259 0.58705 0.59178 0.61075 0.61189 0.62523 0.62975 0.63681 0.65817 0.67908 0.68345 0.71579 0.72545 0.74168 0.75766 0.76100 0.77529 0.78614 0.78916 0.79265 0.81782 0.82175 0.83519 0.84308 0.86237 0.86536 0.87969 0.88597 0.90235 0.92050 0.92304 0.93063 0.94931 0.96739 0.98024 0.98630 0.99359 1.00850 1.02467 1.03117 1.04433 1.05114 1.05461 1.06063 1.07024 1.08035 1.08580 1.09446 1.10161 1.11134 1.13534 1.14747 1.15333 1.16062 1.18070 1.19930 1.20529 1.21807 1.23748 1.24089 1.28139 1.30088 1.30562 1.34982 1.38083 1.42082 1.44472 1.49594 1.55952 1.72334 1.76836 1.78042 1.79461 1.86239 22.27988 22.36968 22.45808 22.48860 22.51193 22.54198 22.55862 22.57661 22.58266 22.61443 22.63208 22.64783 22.68293 22.68732 22.71148 22.72919 22.74982 22.78975 22.79586 41.52915 41.54574 41.55479 41.56154 41.60385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O C 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 -0.272687 -0.423240 -0.271433 -0.267706 -0.265332 -0.106132 -0.401181 0.184102 0.342690 -0.763383 0.545071 0.142333 -0.735740 -0.508186 -0.515714 0.172728 0.201429 -0.453534 -0.381923 -0.360796 -0.369422 -0.203044 0.308584 -0.538161 0.267592 0.243122 0.258335 0.196066 0.239445 0.227132 0.243151 0.242272 0.274152 0.272154 0.353937 0.235191 0.244154 0.248983 0.239244 0.233826 0.234597 0.221260 0.245236 0.220826 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 23 24 O O O O O C C C C C C C C C C C C C C C C C C C -0.272687 -0.069303 -0.271433 -0.267706 -0.265332 0.161461 -0.158059 0.184102 0.342690 -0.069537 0.545071 0.142333 -0.023184 -0.234033 -0.243559 0.172728 0.201429 -0.218342 -0.137768 -0.111813 -0.130178 0.265380 0.308584 0.149161 0.00000 1.13193504e-01 -2.11480218e-01 1.28002421e-02 2.69012284e+02 -2.14244069e+00 2.41981820e+02 1.16329123e+01 5.20576552e+00 1.61898375e+02 -73.7811 -5.7593 -0.0008 -0.0007 -0.0005 1.3414 8.9360 31.7191 32.5854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.7694 31.5486 32.5576 36.8532 61.2924 79.9689 99.7247 132.6156 153.5262 162.0830 180.2885 215.0370 218.4345 230.3460 236.6096 243.0563 259.9230 268.6670 276.4694 293.1794 302.2047 344.8504 350.4309 361.0320 386.7371 414.0165 430.2097 433.9624 456.2765 483.0971 506.6274 533.4072 537.2226 561.3588 575.2966 629.6452 640.4653 675.8644 680.3046 696.8071 701.9413 735.8867 752.3516 767.6542 775.6583 811.0942 818.6736 832.5212 845.7236 847.0030 853.2879 866.0138 887.2176 907.5189 936.8016 950.0529 962.1535 978.6377 989.2299 1003.0842 1007.8927 1027.3678 1057.7044 1065.5058 1085.9500 1092.3018 1110.9219 1112.6684 1118.8851 1130.2204 1151.0052 1156.6625 1158.0808 1178.3086 1181.5720 1209.6268 1219.9588 1231.2054 1252.3770 1271.2698 1273.0686 1311.3905 1326.6142 1332.3611 1352.9406 1362.6939 1385.1755 1386.0802 1392.3170 1402.1736 1416.4156 1418.8486 1436.5616 1460.1888 1466.6784 1469.9060 1473.2940 1474.2631 1482.0610 1483.6924 1488.7454 1500.9546 1584.0005 1621.9542 1622.6990 1628.6753 2937.4052 2958.5316 2983.9479 2993.8601 3006.5793 3006.8811 3045.5967 3077.2973 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