Gaussian 09 GINC-KIMIK2077 CBGUSER 000216116 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,19,20,14,16,15,17,10,12,11,13,21,18,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27497.inp" -scrdir="/scratch/" chk=000216116.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000216116 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 16 16 14 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 22 23 23 23 9 18 9 21 22 23 5 6 7 8 6 9 24 25 26 10 12 11 13 14 27 15 28 16 29 17 30 19 31 20 32 19 33 20 34 21 35 36 37 38 39 40 41 42 43 44 45 46 1.3798 1.4607 1.2071 1.4967 1.4919 1.4926 1.5414 1.5214 1.499 1.4975 1.5171 1.4898 1.102 1.0886 1.093 1.4021 1.4024 1.4024 1.4021 1.3976 1.0884 1.397 1.0913 1.3973 1.0897 1.3977 1.0882 1.3986 1.0888 1.3989 1.0888 1.3988 1.0889 1.3985 1.0887 1.5348 1.1042 1.1029 1.0882 1.0882 1.1098 1.1141 1.103 1.0995 1.1021 1.1023 1.0998 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 21 21 22 5 5 6 6 7 4 4 6 6 9 4 4 5 5 25 4 4 10 4 4 11 1 1 2 7 7 14 8 8 15 7 7 16 8 8 17 10 10 19 11 11 20 12 12 19 13 13 20 1 1 1 21 21 35 14 14 16 15 15 17 3 3 3 18 18 39 3 3 3 41 41 42 3 3 3 44 44 45 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 22 23 23 7 8 7 8 8 9 24 9 24 24 25 26 25 26 26 10 12 12 11 13 13 2 5 5 14 27 27 15 28 28 16 29 29 17 30 30 19 31 31 20 32 32 19 33 33 20 34 34 21 35 36 35 36 36 16 37 37 17 38 38 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.2462 111.2903 111.1199 110.6386 117.3013 120.1825 119.2387 119.7758 111.8369 120.5103 117.3541 119.0234 119.1801 112.0116 120.0662 119.2484 119.0822 118.5954 110.9063 119.9408 120.0242 120.0266 120.1508 119.8056 120.0263 122.0517 108.1349 129.7919 119.8344 120.0187 120.1462 119.8519 119.881 120.2658 119.8391 119.935 120.2254 119.8234 120.0539 120.1228 120.1859 119.8407 119.9732 120.1769 119.8454 119.9777 120.1851 119.8373 119.9774 120.1882 119.8359 119.9759 109.5303 101.3499 109.0318 113.2982 112.3114 110.7051 119.9282 120.0396 120.0321 119.9333 120.0296 120.0371 106.1361 114.0028 111.8518 110.0558 108.9938 105.7681 108.9071 115.0486 108.8816 108.4632 106.9409 108.3028 108.6997 114.9843 109.2257 108.2306 107.0898 108.3287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 9 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 24 24 4 4 6 6 24 24 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 35 35 35 36 36 36 1 1 1 1 1 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 2 5 21 35 36 18 39 40 18 39 40 41 42 43 41 42 43 44 45 46 44 45 46 9 24 9 24 25 26 25 26 10 12 10 12 10 12 11 13 11 13 11 13 25 26 25 26 1 2 1 2 1 2 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 3 39 40 3 39 40 3 39 40 -2.6074 178.9235 72.8872 -167.1635 -50.3746 135.6316 -103.0615 16.8766 -100.5852 20.7217 140.6599 -59.9027 62.0744 -176.1769 176.041 -61.9818 59.7668 173.2137 -65.3134 56.6872 -62.6324 58.8404 -179.159 142.6223 -0.0005 0.9523 -141.6705 -2.4949 -145.3149 141.7367 -1.0834 124.7927 -56.2638 56.383 -124.6736 -90.4858 88.4577 55.7911 -125.7232 125.5419 -55.9724 -87.7885 90.6972 -139.3364 0.8588 3.8664 144.0616 -96.901 84.7877 -166.8011 14.8876 47.5377 -130.7736 179.2076 -0.4815 0.2642 -179.4249 -179.2269 0.5087 -0.2844 179.4513 178.6008 -1.8188 0.1185 179.6988 -178.6193 1.3796 -0.1317 179.8673 -0.0549 -179.9431 179.6338 -0.2544 -0.0643 179.8765 -179.643 0.2978 0.0953 179.9665 -179.6396 0.2316 0.0909 -179.852 -179.9081 0.1491 -0.134 -179.9834 179.7541 -0.0953 0.0234 179.9326 -179.9173 -0.0081 0.1137 179.9631 -179.7573 0.0921 -0.0368 -179.9459 179.906 -0.0032 164.7148 40.906 -74.6634 52.3746 -71.4342 172.9964 -73.9824 162.2089 46.6394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 276 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 46 46 46 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= 86457 LenC2= 14473 LenP2D= 45020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.29D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00207 0.00321 0.00456 0.00472 0.00479 0.00786 0.00938 0.01545 0.01565 0.01661 0.01916 0.02039 0.02052 0.02069 0.02089 0.02090 0.02098 0.02100 0.02105 0.02107 0.02108 0.02109 0.02111 0.02114 0.02114 0.02116 0.02118 0.02131 0.02339 0.02532 0.03188 0.03815 0.03975 0.04318 0.04581 0.05090 0.05448 0.05679 0.06837 0.06870 0.07232 0.07309 0.08611 0.09801 0.10075 0.11330 0.11755 0.12549 0.13852 0.15635 0.15954 0.15974 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16014 0.16046 0.16091 0.16163 0.16451 0.18104 0.18175 0.18481 0.19583 0.20950 0.21991 0.21998 0.22002 0.22019 0.23009 0.23089 0.23465 0.23745 0.24110 0.24909 0.24997 0.25093 0.25587 0.27917 0.28697 0.29328 0.31981 0.32273 0.32487 0.32722 0.32908 0.33224 0.33242 0.33365 0.33402 0.33435 0.33476 0.33484 0.33510 0.33577 0.33724 0.33739 0.34170 0.34480 0.34667 0.34855 0.34948 0.34954 0.34960 0.34966 0.34990 0.35007 0.35019 0.35021 0.35141 0.39011 0.41663 0.41666 0.41684 0.41718 0.45290 0.45394 0.45564 0.45758 0.45819 0.45862 0.46057 0.47615 0.49623 0.93906 RFO step: Lambda=-9.23021573D-08. 1 2 0.00097379 0.00000056 0.00000027 0.00000015 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 R48 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 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 2.65200 2.82237 2.37036 2.79750 2.78950 2.78887 2.96231 2.88198 2.87265 2.86845 2.90526 2.81174 2.06466 2.06672 2.06816 2.68066 2.67758 2.68085 2.67478 2.66755 2.07231 2.66584 2.07223 2.67122 2.07218 2.67022 2.07123 2.67410 2.07103 2.67384 2.07110 2.67102 2.07101 2.67033 2.07097 2.91265 2.08108 2.08358 2.07074 2.07083 2.11218 2.08540 2.08593 2.11564 2.08883 2.08767 2.11663 2.08637 2.02736 1.98537 1.97708 1.96029 2.01881 2.09070 2.05719 2.09150 1.98531 2.09770 2.01656 2.06647 2.06365 1.99939 2.06563 2.05574 2.04229 2.00610 2.02496 2.08260 2.12558 2.07421 2.08969 2.11867 2.07380 2.15233 1.91967 2.21113 2.10601 2.08192 2.09524 2.10605 2.08625 2.09088 2.10503 2.08701 2.09113 2.10599 2.08665 2.09052 2.09686 2.09207 2.09425 2.09694 2.09204 2.09420 2.09760 2.09110 2.09448 2.09722 2.09150 2.09446 1.93481 1.81280 1.91216 1.95170 1.92261 1.92705 2.08665 2.09807 2.09847 2.08635 2.09831 2.09852 1.92073 1.96356 1.90438 1.90631 1.89079 1.87625 1.91560 1.98230 1.91085 1.88792 1.88334 1.88106 1.91447 1.97264 1.92726 1.88663 1.87853 1.88142 0.00591 3.13750 1.43154 -2.75284 -0.69397 2.55610 -1.59700 0.48368 -1.46054 0.66955 2.75022 -0.95634 1.15928 -3.02053 3.05193 -1.11565 0.98773 2.99896 -1.17760 0.93144 -1.00507 1.10155 -3.07260 2.52115 0.00473 0.03956 -2.47687 -0.03843 -2.62106 2.50866 -0.07397 2.38606 -0.79898 1.20613 -1.97891 -1.37590 1.72225 1.32379 -1.86718 2.54354 -0.64744 -1.16962 1.92259 -2.45712 0.00865 0.08683 2.55260 -2.17263 0.95853 2.91473 -0.23729 0.34955 -2.80247 3.10374 -0.03466 0.00431 -3.13410 -3.10216 0.04461 -0.00381 -3.14022 3.10060 -0.03867 0.00712 -3.13215 -3.09580 0.05389 -0.00315 -3.13664 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-0.00003 0.00003 -0.00008 -0.00004 -0.00004 0.00000 -0.00003 0.00007 -0.00008 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 -0.00005 -0.00005 -0.00010 0.00001 0.00007 -0.00003 0.00003 0.00000 0.00008 -0.00009 -0.00002 0.00004 -0.00001 0.00006 0.00000 0.00001 -0.00006 0.00006 -0.00002 -0.00055 -0.00031 -0.00025 -0.00063 -0.00038 -0.00033 -0.00045 -0.00020 -0.00015 -0.00017 -0.00003 -0.00011 -0.00029 0.00002 -0.00003 0.00044 -0.00012 -0.00003 0.00004 -0.00011 0.00008 -0.00002 0.00004 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00005 0.00001 0.00003 0.00000 0.00001 0.00001 0.00005 0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00004 0.00024 0.00015 -0.00007 0.00022 -0.00005 -0.00003 0.00005 0.00008 0.00000 -0.00026 -0.00007 -0.00016 0.00015 0.00024 0.00013 0.00005 0.00017 0.00019 -0.00041 0.00007 -0.00004 -0.00004 0.00012 -0.00012 0.00000 0.00017 -0.00005 -0.00012 0.00001 0.00004 -0.00005 0.00000 -0.00006 0.00006 0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00010 0.00008 0.00006 -0.00012 0.00011 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00031 -0.00033 0.00010 -0.00011 0.00003 0.00005 -0.00004 0.00001 -0.00009 0.00002 -0.00001 0.00007 -0.00015 0.00005 -0.00003 0.00007 -0.00020 -0.00003 0.00022 0.00007 0.00011 0.00040 0.00000 0.00006 0.00078 0.00039 0.00044 0.00005 0.00013 0.00016 -0.00018 -0.00011 -0.00007 -0.00053 -0.00042 -0.00040 -0.00019 -0.00008 -0.00005 0.00008 0.00013 0.00020 0.00026 -0.00037 0.00017 -0.00012 0.00042 -0.00056 -0.00067 -0.00043 -0.00054 -0.00069 -0.00080 0.00007 -0.00008 -0.00004 -0.00019 0.00021 0.00007 -0.00012 -0.00034 0.00037 0.00015 0.00051 0.00069 0.00080 0.00099 0.00035 0.00053 -0.00002 -0.00007 0.00008 0.00004 0.00009 -0.00002 -0.00002 -0.00013 -0.00009 -0.00007 0.00006 0.00008 0.00010 0.00011 -0.00004 -0.00003 -0.00007 -0.00003 -0.00002 0.00001 -0.00005 -0.00001 -0.00007 -0.00003 -0.00007 -0.00005 0.00005 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00005 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00008 0.00003 0.00007 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00064 -0.00043 -0.00017 -0.00059 -0.00038 -0.00012 -0.00055 -0.00034 -0.00008 2.65183 2.82234 2.37025 2.79721 2.78952 2.78884 2.96274 2.88186 2.87262 2.86848 2.90515 2.81181 2.06463 2.06676 2.06818 2.68068 2.67760 2.68088 2.67480 2.66758 2.07231 2.66582 2.07222 2.67123 2.07217 2.67024 2.07123 2.67411 2.07103 2.67387 2.07109 2.67104 2.07102 2.67032 2.07097 2.91270 2.08109 2.08361 2.07074 2.07084 2.11219 2.08545 2.08596 2.11561 2.08883 2.08768 2.11660 2.08641 2.02761 1.98552 1.97700 1.96051 2.01876 2.09067 2.05724 2.09158 1.98532 2.09744 2.01649 2.06631 2.06381 1.99963 2.06577 2.05580 2.04246 2.00629 2.02455 2.08267 2.12554 2.07417 2.08980 2.11855 2.07380 2.15250 1.91962 2.21101 2.10603 2.08196 2.09519 2.10605 2.08619 2.09094 2.10506 2.08699 2.09113 2.10598 2.08668 2.09050 2.09686 2.09206 2.09426 2.09694 2.09208 2.09417 2.09760 2.09110 2.09449 2.09722 2.09150 2.09446 1.93471 1.81287 1.91223 1.95158 1.92272 1.92702 2.08664 2.09807 2.09847 2.08637 2.09830 2.09852 1.92080 1.96353 1.90469 1.90598 1.89088 1.87614 1.91563 1.98235 1.91081 1.88793 1.88326 1.88108 1.91447 1.97271 1.92711 1.88668 1.87850 1.88149 0.00571 3.13747 1.43177 -2.75277 -0.69386 2.55650 -1.59699 0.48373 -1.45976 0.66994 2.75066 -0.95628 1.15940 -3.02037 3.05175 -1.11575 0.98766 2.99843 -1.17803 0.93104 -1.00526 1.10147 -3.07265 2.52123 0.00486 0.03976 -2.47661 -0.03880 -2.62090 2.50855 -0.07356 2.38550 -0.79965 1.20570 -1.97944 -1.37659 1.72145 1.32386 -1.86725 2.54349 -0.64762 -1.16941 1.92266 -2.45724 0.00831 0.08720 2.55276 -2.17212 0.95922 2.91553 -0.23630 0.34990 -2.80194 3.10372 -0.03473 0.00439 -3.13406 -3.10207 0.04459 -0.00382 -3.14035 3.10051 -0.03874 0.00718 -3.13208 -3.09569 0.05400 -0.00318 -3.13667 -0.00322 3.13942 3.13521 -0.00534 -0.00690 3.13523 3.13235 -0.00871 0.00210 -3.13933 3.13861 -0.00282 -0.00109 -3.13761 3.13238 -0.00414 0.00141 3.14111 -3.14123 -0.00153 0.00251 -3.14157 -3.13961 -0.00051 -0.00085 -3.14055 3.14057 0.00088 0.00145 -3.13765 3.13796 -0.00115 2.96198 0.79851 -1.23999 0.94804 -1.21543 3.02925 -1.20174 2.91797 0.87947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.004157 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.487071e-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 R48 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 22 23 23 23 9 18 9 21 22 23 5 6 7 8 6 9 24 25 26 10 12 11 13 14 27 15 28 16 29 17 30 19 31 20 32 19 33 20 34 21 35 36 37 38 39 40 41 42 43 44 45 46 1.4034 1.4935 1.2543 1.4804 1.4761 1.4758 1.5676 1.5251 1.5201 1.5179 1.5374 1.4879 1.0926 1.0937 1.0944 1.4185 1.4169 1.4186 1.4154 1.4116 1.0966 1.4107 1.0966 1.4135 1.0965 1.413 1.096 1.4151 1.0959 1.4149 1.096 1.4134 1.0959 1.4131 1.0959 1.5413 1.1013 1.1026 1.0958 1.0958 1.1177 1.1035 1.1038 1.1196 1.1054 1.1047 1.1201 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 21 21 22 5 5 6 6 7 4 4 6 6 9 4 4 5 5 25 4 4 10 4 4 11 1 1 2 7 7 14 8 8 15 7 7 16 8 8 17 10 10 19 11 11 20 12 12 19 13 13 20 1 1 1 21 21 35 14 14 16 15 15 17 3 3 3 18 18 39 3 3 3 41 41 42 3 3 3 44 44 45 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 22 23 23 7 8 7 8 8 9 24 9 24 24 25 26 25 26 26 10 12 12 11 13 13 2 5 5 14 27 27 15 28 28 16 29 29 17 30 30 19 31 31 20 32 32 19 33 33 20 34 34 21 35 36 35 36 36 16 37 37 17 38 38 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.1594 113.7534 113.2781 112.3165 115.6694 119.7883 117.8682 119.8341 113.75 120.1893 115.5403 118.4 118.2386 114.5566 118.3519 117.7854 117.0148 114.9411 116.0217 119.3242 121.7867 118.8434 119.7302 121.3908 118.8199 123.3196 109.989 126.6885 120.6657 119.2855 120.0486 120.6678 119.5336 119.7985 120.6095 119.5768 119.813 120.6642 119.5564 119.7778 120.141 119.867 119.9919 120.1459 119.865 119.9891 120.1836 119.8115 120.005 120.1618 119.8339 120.0036 110.8563 103.8656 109.5588 111.8243 110.1576 110.4116 119.5564 120.2103 120.2332 119.5392 120.2241 120.2365 110.0499 112.5036 109.1129 109.2237 108.334 107.5013 109.7557 113.5777 109.4836 108.17 107.9075 107.7769 109.6913 113.024 110.4237 108.0961 107.6317 107.7974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 9 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 24 24 4 4 6 6 24 24 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 35 35 35 36 36 1 1 1 1 1 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 9 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 5 21 35 36 18 39 40 18 39 40 41 42 43 41 42 43 44 45 46 44 45 46 9 24 9 24 25 26 25 26 10 12 10 12 10 12 11 13 11 13 11 13 25 26 25 26 1 2 1 2 1 2 14 27 14 27 16 29 16 29 15 28 15 28 17 30 17 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 3 39 40 3 39 40 3 39 0.3388 179.7653 82.0215 -157.726 -39.7615 146.454 -91.5011 27.7127 -83.6826 38.3623 157.5761 -54.794 66.4216 -173.0636 174.8626 -63.9218 56.593 171.8279 -67.4718 53.3673 -57.5863 63.114 -176.0469 144.4515 0.2709 2.2664 -141.9142 -2.2018 -150.176 143.7359 -4.2383 136.7111 -45.7779 69.1061 -113.383 -78.8331 98.6778 75.8479 -106.9813 145.7338 -37.0954 -67.0145 110.1563 -140.7829 0.4958 4.9748 146.2534 -124.4825 54.9199 167.0017 -13.5959 20.0279 -160.5697 177.8314 -1.9861 0.2467 -179.5707 -177.7407 2.5562 -0.2182 -179.9213 177.6513 -2.2155 0.4078 -179.4591 -177.3762 3.0878 -0.1803 -179.7163 -0.1807 179.8771 179.6353 -0.3068 -0.3924 179.6359 179.4741 -0.4976 0.1239 -179.8673 179.8263 -0.165 -0.0629 -179.772 179.4721 -0.237 0.0818 179.9702 -179.9761 -0.0878 0.1431 -180.0007 -179.8853 -0.0291 -0.0536 -179.9419 179.9377 0.0493 0.0829 -179.7733 179.7915 -0.0647 169.7452 45.7755 -71.0368 54.3524 -69.6173 173.5704 -68.8232 167.2071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,23,19,20,14,16,15,17,10,12,11,13,21,18,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264651 0.000000 3.705403 4.349291 0.000000 3.346843 3.416362 6.966141 0.000000 2.324467 2.445120 5.798740 1.541381 0.000000 3.730573 3.038489 7.028120 1.521394 1.517093 0.000000 4.280248 4.819589 7.984837 1.499015 2.596626 2.605686 0.000000 3.647879 3.569121 7.025253 1.497481 2.634240 2.611492 2.481821 0.000000 1.379795 1.207088 4.471855 2.631964 1.489842 2.591211 3.879593 3.050727 0.000000 5.621704 5.869269 9.315382 2.512145 3.700660 3.179231 1.402085 3.321367 5.059240 0.000000 3.246860 3.706892 6.348073 2.513749 3.207896 3.717871 3.300186 1.402429 3.146831 4.362048 0.000000 4.214316 5.374611 7.815312 2.513459 3.155605 3.706345 1.402388 3.304653 4.263379 2.429070 3.601909 0.000000 4.920539 4.356724 8.096446 2.509112 3.737050 3.182469 3.321299 1.402110 4.137686 3.652715 2.429123 4.368833 0.000000 6.651715 7.158414 10.343573 3.795242 4.878288 4.507591 2.422601 4.542542 6.260081 1.397632 5.404930 2.799163 4.867526 0.000000 4.318345 4.575550 6.885687 3.795238 4.540483 4.906177 4.522402 2.422555 4.273840 5.411497 1.396987 4.812497 2.799406 6.387669 0.000000 5.517259 6.759646 9.020159 3.795855 4.479784 4.892191 2.422603 4.530247 5.638023 2.799232 4.814251 1.397263 5.423943 2.421769 5.890381 0.000000 5.681435 5.114750 8.520053 3.792568 4.927821 4.515601 4.538281 2.422542 5.046173 4.860188 2.798996 5.409245 1.397695 5.941805 2.421846 6.397391 0.000000 1.460732 2.724977 2.423314 4.668571 3.705251 5.000747 5.667905 4.669103 2.438298 7.013812 3.981842 5.546964 5.829638 8.050648 4.697701 6.814644 6.335944 0.000000 6.609957 7.542532 10.213993 4.297329 5.196204 5.219361 2.798390 5.039873 6.504412 2.423857 5.595982 2.423760 5.634618 1.398582 6.598518 1.398850 6.631770 7.966877 0.000000 5.433561 5.211320 7.972401 4.295509 5.256261 5.232135 5.031959 2.798259 5.104728 5.621536 2.423472 5.596053 2.423904 6.623392 1.398909 6.601874 1.398540 5.849404 7.063338 0.000000 2.447073 3.046597 1.496711 5.615755 4.361151 5.580985 6.659046 5.841493 3.071664 7.953403 5.366023 6.596499 6.941761 9.012535 6.123097 7.844517 7.538508 1.534759 8.966643 7.177389 0.000000 4.837628 4.866342 1.491867 7.902455 6.691393 7.744456 9.050491 7.935603 5.301095 10.320806 7.368209 9.034425 8.866218 11.432140 7.823528 10.288967 9.244079 3.621008 11.419731 8.762980 2.467247 0.000000 4.399622 5.499951 1.492618 7.736709 6.523309 7.878689 8.557992 7.939823 5.382562 9.916948 7.218410 8.171583 9.127612 10.809740 7.836973 9.239480 9.619442 3.305035 10.507407 9.034960 2.465356 2.454249 0.000000 2.528652 3.209263 5.882359 2.269605 1.101965 2.268497 2.757995 3.530528 2.159768 3.861741 3.977648 2.952122 4.695041 4.822470 5.357420 4.131976 5.908468 3.948429 4.934630 6.185712 4.447471 6.858701 6.371546 0.000000 4.557868 3.942417 7.809100 2.271403 2.256584 1.088621 2.823215 3.521181 3.485715 3.028209 4.689186 3.938743 3.957078 4.225876 5.896099 4.917210 5.334589 5.879977 5.036574 6.166340 6.327300 8.500921 8.567002 2.584331 0.000000 4.098841 2.778196 7.063986 2.265886 2.254660 1.092996 3.527419 2.820487 2.784315 3.984168 3.930779 4.681337 3.039726 5.359187 4.915923 5.894078 4.239819 5.162969 6.177841 5.044776 5.665780 7.606977 8.076890 3.159945 1.796918 0.000000 6.023807 5.857341 9.649560 2.718251 3.931592 2.995550 2.162699 3.398054 5.236660 1.088378 4.648558 3.415311 3.359830 2.160049 5.599601 3.887593 4.590263 7.381577 3.410549 5.577574 8.256210 10.536193 10.374659 4.280767 2.754647 3.574226 0.000000 2.506729 3.618573 5.647982 2.720938 3.008097 3.933263 3.369028 2.163983 2.835912 4.634867 1.091332 3.298092 3.417155 5.576474 2.163189 4.530266 3.890312 3.255379 5.535913 3.413844 4.696487 6.805504 6.367020 3.548715 4.865286 4.320559 5.104570 0.000000 3.418232 4.940578 6.887983 2.719306 2.968091 3.925548 2.163140 3.367927 3.772104 3.415896 3.293761 1.089661 4.635089 3.888806 4.524294 2.161622 5.574687 4.662983 3.412239 5.531058 5.751078 8.170344 7.178627 2.703316 4.341352 4.846838 4.314567 2.685791 0.000000 5.532301 4.738927 8.765956 2.715207 3.951039 2.989851 3.404941 2.162964 4.572577 3.371749 3.415469 4.661111 1.088217 4.611054 3.887622 5.620221 2.159723 6.546077 5.602058 3.410276 7.522120 9.466590 9.801065 4.866607 3.530085 2.769661 2.777217 4.315794 5.109043 0.000000 7.667318 8.011497 11.361931 4.667562 5.781454 5.208044 3.409082 5.351828 7.183680 2.157114 6.305082 3.887924 5.450747 1.088764 7.202859 3.408501 6.471094 9.071624 2.159382 7.277782 10.007130 12.410995 11.856505 5.758464 4.797889 5.967728 2.485988 6.571771 4.977561 5.031026 0.000000 4.551919 5.091840 6.677472 4.668488 5.238259 5.807656 5.325168 3.409112 4.790117 6.302908 2.156605 5.384062 3.888195 7.190425 1.088790 6.402836 3.408566 4.654819 7.237029 2.159745 6.129011 7.659440 7.558849 5.960770 6.814084 5.848458 6.587887 2.488885 4.931283 4.976411 8.046748 0.000000 5.850832 7.369734 9.138435 4.668550 5.176156 5.792696 3.409186 5.333367 6.200078 3.888086 5.386839 2.156823 6.316484 3.408574 6.404825 1.088857 7.202515 7.043634 2.159745 7.243030 8.069729 10.481653 9.196570 4.707690 5.853562 6.806026 4.976441 4.937687 2.487555 6.608985 4.307850 6.760771 0.000000 6.705431 5.934481 9.453635 4.664467 5.827565 5.213556 5.349035 3.408948 5.978828 5.445457 3.887677 6.311654 2.157051 6.474832 3.408512 7.216447 1.088682 7.335993 7.290857 2.159305 8.482715 10.089061 10.605598 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0.51949 0.24279 0.51630 0.22744 0.51832 0.23263 0.51985 0.24272 0.51969 0.25162 0.51997 0.24915 0.51968 0.25099 0.51983 0.25217 0.51545 0.26032 0.51172 0.25340 0.51954 0.24859 0.51965 0.24921 0.51286 0.27886 0.50862 0.23115 0.51399 0.24759 0.51644 0.28307 0.51468 0.26178 0.51442 0.25518 0.51574 0.28185 0.51553 0.25799 -0.2202 1.2973 -0.8747 1.5800 -119.1294 -130.8150 -133.7489 -3.7536 7.1913 -1.2722 8.7684 -2.9172 -5.8512 -3.7536 7.1913 -1.2722 -3.7917 -59.4742 -11.2503 24.1025 40.3783 17.5401 33.8214 6.1673 -4.9685 -15.3011 -8251.0946 -2435.6338 -1192.2080 -40.2730 139.2928 -145.5062 217.0943 164.1564 176.5990 -1913.5786 -1673.3223 -596.9346 -35.2519 41.1078 11.3419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,23,19,20,14,16,15,17,10,12,11,13,21,18,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340244 0.000000 3.789587 4.466286 0.000000 3.632318 3.230386 7.190925 0.000000 2.368737 2.453034 5.897894 1.567586 0.000000 3.785202 3.001435 6.987917 1.525081 1.537395 0.000000 4.576564 4.680323 8.321212 1.520141 2.613931 2.608459 0.000000 4.089667 3.205643 7.330864 1.517916 2.669384 2.633109 2.544313 0.000000 1.403376 1.254339 4.558735 2.648952 1.487906 2.598736 3.904487 3.070478 0.000000 5.933940 5.748685 9.631643 2.536786 3.800592 3.275622 1.418544 3.283572 5.126785 0.000000 4.109667 3.695397 7.231860 2.540162 3.398559 3.852656 3.185066 1.418646 3.485960 4.072554 0.000000 4.528975 5.286552 8.307017 2.566642 3.122414 3.665230 1.416914 3.488246 4.288510 2.441144 3.634357 0.000000 5.137467 3.650795 8.001226 2.558458 3.670930 3.121480 3.574427 1.415431 3.933555 3.877041 2.439660 4.729503 0.000000 6.989214 7.068676 10.754477 3.841708 4.984109 4.598660 2.459165 4.548247 6.345436 1.411609 5.100540 2.822180 5.171283 0.000000 5.153789 4.471815 7.806017 3.842320 4.708743 5.041688 4.475339 2.458490 4.559661 5.154172 1.410699 4.933193 2.820645 6.108977 0.000000 5.843621 6.699307 9.586342 3.862600 4.489219 4.885479 2.458746 4.699270 5.690282 2.821124 4.758291 1.413549 5.839414 2.444076 5.924112 0.000000 6.010287 4.439340 8.529325 3.855958 4.912074 4.509310 4.760888 2.457665 4.914611 4.999955 2.820084 5.788977 1.413017 6.166704 2.443425 6.823666 0.000000 1.493535 2.766356 2.476217 4.926074 3.756112 5.042140 5.970596 5.075220 2.459315 7.320590 4.895750 5.915725 5.964400 8.403417 5.643851 7.212525 6.597670 0.000000 6.955786 7.481209 10.738872 4.364981 5.268301 5.270850 2.845661 5.137563 6.586655 2.449718 5.393842 2.450509 6.028643 1.415075 6.452813 1.413444 6.991606 8.361161 0.000000 6.021360 4.804013 8.440688 4.361964 5.341611 5.313031 5.133212 2.844892 5.182512 5.552181 2.448868 5.878694 2.449464 6.586678 1.414934 6.865167 1.413079 6.458239 7.183451 0.000000 2.499082 3.275577 1.480373 5.833193 4.472392 5.560079 6.955565 6.133394 3.199745 8.244427 6.195458 7.002092 6.859422 9.373968 6.954906 8.302606 7.557761 1.541307 9.404445 7.604301 0.000000 4.937221 5.097954 1.476138 8.075500 6.783986 7.659970 9.313981 8.189092 5.438024 10.550661 8.237705 9.450351 8.666391 11.745368 8.745265 10.768262 9.155659 3.736344 11.848685 9.195078 2.476068 0.000000 4.414702 5.634687 1.475806 8.017235 6.672074 7.912291 8.973887 8.267537 5.471682 10.339163 8.046429 8.738639 9.094778 11.345543 8.674866 9.908524 9.660983 3.197009 11.155840 9.468316 2.469070 2.451822 0.000000 2.475645 3.335883 6.058204 2.264481 1.092569 2.268651 2.724382 3.542726 2.181462 3.952759 4.097009 2.806895 4.654124 4.917866 5.470387 4.054762 5.902392 3.959633 4.964295 6.247908 4.624718 7.032723 6.617970 0.000000 4.519847 3.987423 7.705573 2.259669 2.255463 1.093659 2.781631 3.541410 3.486552 3.151508 4.762674 3.796184 3.971342 4.323101 5.988281 4.815091 5.381414 5.846773 5.037502 6.250707 6.242220 8.343357 8.552822 2.552511 0.000000 4.078566 2.642154 6.838652 2.253830 2.231672 1.094421 3.541275 2.813326 2.725038 4.082295 4.096710 4.664268 2.861763 5.459699 5.079807 5.909402 4.150142 5.105593 6.246154 5.106955 5.479831 7.339247 7.920668 3.135150 1.855816 0.000000 6.317365 5.720677 9.868299 2.724828 4.064424 3.149918 2.176403 3.265001 5.310313 1.096621 4.300131 3.433821 3.447865 2.178415 5.243498 3.917735 4.568459 7.646995 3.443475 5.360071 8.478251 10.667338 10.703567 4.428124 3.015127 3.723501 0.000000 3.709720 3.956777 6.982341 2.736611 3.315232 4.127394 3.092961 2.179153 3.439711 4.194082 1.096577 3.098448 3.433948 5.059939 2.174870 4.196284 3.916639 4.552893 5.064931 3.440924 5.957237 8.128743 7.618225 3.754666 4.956702 4.576875 4.673852 0.000000 3.716646 4.870552 7.429873 2.780033 2.862851 3.840683 2.178041 3.631440 3.769778 3.436008 3.544585 1.096549 5.000860 3.918721 4.861679 2.177566 6.009159 5.047243 3.442152 5.956892 6.185086 8.645084 7.767497 2.417168 4.129750 4.790549 4.340656 2.776000 0.000000 5.531947 3.872221 8.332572 2.768628 3.794118 2.820426 3.781279 2.176075 4.204910 3.860618 3.434141 5.094422 1.096050 5.197277 3.916669 6.171404 2.176296 6.424245 6.219083 3.440488 7.125532 8.874891 9.477960 4.770669 3.504274 2.372956 3.189120 4.341102 5.466275 0.000000 8.007600 7.922477 11.748408 4.711796 5.913538 5.329519 3.449402 5.315809 7.281420 2.175901 5.937851 3.918114 5.717750 1.095942 6.828283 3.438469 6.635413 9.418726 2.180364 7.145926 10.354165 12.691764 12.381966 5.898668 4.961289 6.098006 2.506496 6.007936 5.014657 5.627604 0.000000 5.555579 5.181276 7.997125 4.714201 5.459207 5.980881 5.207031 3.448822 5.206372 5.943367 2.175090 5.418311 3.916611 6.760631 1.095977 6.303909 3.437880 5.885707 6.925516 2.180235 7.287511 9.012822 8.749823 6.113758 6.922627 6.075819 6.151615 2.501409 5.229897 5.012632 7.504889 0.000000 6.161837 7.328798 9.785400 4.741541 5.159932 5.764849 3.448507 5.544118 6.243951 3.917049 5.408776 2.177041 6.765391 3.438810 6.532047 1.095934 7.694261 7.458511 2.179029 7.597626 8.574141 11.042711 9.948963 4.584184 5.709802 6.802107 5.013657 4.677233 2.503563 7.166484 4.346494 6.761024 0.000000 6.917750 5.129948 9.216400 4.733318 5.768067 5.168845 5.639236 3.447304 5.750944 5.704266 3.915981 6.758333 2.176784 6.853448 3.438208 7.754666 1.095908 7.442446 7.800614 2.178665 8.285208 9.709097 10.425438 6.789968 5.969915 4.652165 5.105125 5.012541 7.037930 2.502560 7.191005 4.345972 8.667090 0.000000 2.057121 3.777541 2.713835 5.517228 4.403213 5.817531 6.366412 5.675968 3.296730 7.765416 5.277870 6.071617 6.694801 8.727576 5.996192 7.261132 7.279948 1.101261 8.511745 6.971766 2.202372 4.154704 2.924120 4.413996 6.576951 6.014563 8.217004 4.737419 5.089927 7.247164 9.782869 6.061161 7.348336 8.187323 0.000000 2.132818 2.492236 2.804338 4.942909 4.026319 5.157991 6.111527 4.764471 2.609828 7.406551 4.488090 6.202475 5.498638 8.555631 5.004444 7.537522 5.932951 1.102583 8.617419 5.712555 2.182330 3.883486 3.761913 4.477896 6.090650 5.061701 7.639442 4.318613 5.413610 6.041082 9.536282 5.222314 7.860810 6.731884 1.809813 0.000000 7.953964 8.567613 11.721059 5.460698 6.334595 6.338307 3.941448 6.195986 7.650934 3.443251 6.381143 3.444326 7.053066 2.182580 7.368459 2.181356 7.956682 9.349898 1.095788 8.103142 10.401206 12.859250 12.069806 5.965655 6.039836 7.315987 4.349521 6.014662 4.347802 7.237908 2.514287 7.767138 2.513246 8.738833 9.437185 9.633000 0.000000 6.933981 5.684037 9.069919 5.457741 6.410098 6.383143 6.191411 3.940724 6.154271 6.548456 3.442474 6.892965 3.443420 7.514654 2.182642 7.817663 2.181103 7.221143 8.102828 1.095836 8.360187 9.775166 10.105788 7.317814 7.321662 6.114548 6.326464 4.346357 6.956794 4.346250 8.012309 2.514369 8.512187 2.512926 7.694860 6.383656 8.973066 0.000000 2.639280 3.819783 2.169653 5.949984 4.456071 5.568608 6.929006 6.508155 3.456110 8.210454 6.663759 6.878229 7.326480 9.262551 7.582785 8.105199 8.176547 2.181597 9.220712 8.296076 1.117717 3.037865 2.629812 4.367406 6.081879 5.630099 8.507337 6.330045 6.055103 7.512424 10.246919 7.949757 8.320979 8.933959 2.604600 3.091358 10.177600 9.127173 0.000000 2.819974 2.750611 2.116398 5.617158 4.313073 5.140492 6.881521 5.869950 3.012822 8.073197 6.128886 7.148313 6.399085 9.293559 6.852862 8.503125 7.100636 2.159513 9.488609 7.312292 1.103546 2.520684 3.379173 4.656782 5.838654 4.869745 8.166534 6.079253 6.458881 6.545211 10.213358 7.316410 8.904001 7.723662 3.090456 2.435534 10.525277 8.067002 1.791359 0.000000 4.948371 4.596280 2.121067 7.732573 6.547103 7.254814 9.071111 7.736253 5.170018 10.236729 7.874434 9.365356 8.052769 11.498610 8.305252 10.730936 8.479719 3.837931 11.727045 8.602414 2.696810 1.103828 3.402176 6.953943 7.984713 6.795604 10.248839 7.910666 8.645986 8.211576 12.398859 8.649304 11.106992 8.943711 4.482723 3.749090 12.771412 9.149973 3.437151 2.304147 0.000000 5.320786 5.565002 2.180467 8.416972 7.028331 7.842426 9.613549 8.703255 5.809214 10.820821 8.877706 9.748400 9.191344 11.994505 9.503704 11.037203 9.802695 4.317898 12.097672 9.952881 2.850993 1.119551 2.803058 7.176970 8.402981 7.547409 10.933546 8.748191 8.965363 9.295320 12.925546 9.838605 11.306624 10.345586 4.744662 4.660524 13.093157 10.597444 3.024629 2.839021 1.800711 0.000000 5.826020 6.018254 2.118785 9.025723 7.776986 8.687632 10.260938 9.042952 6.392470 11.518780 8.981695 10.353454 9.504861 12.706518 9.376907 11.660820 9.884718 4.503161 12.775994 9.824946 3.418205 1.105362 2.677365 8.029750 9.405244 8.353519 11.647919 8.858912 9.510234 9.770211 13.666058 9.550002 11.892326 10.419555 4.754261 4.545995 13.778667 10.318704 3.996812 3.566907 1.786224 1.797462 0.000000 5.389361 6.471634 2.120659 8.968588 7.676408 8.905970 9.949897 9.106446 6.416718 11.321259 8.799163 9.707140 9.887329 12.334907 9.301870 10.871889 10.343100 4.065210 12.135106 10.069797 3.413391 2.687969 1.104745 7.668718 9.587871 8.861929 11.675560 8.387575 8.720195 10.311485 13.375321 9.293137 10.885950 11.077587 3.729422 4.436485 13.044555 10.620068 3.701428 4.213782 3.673759 3.138855 2.437244 0.000000 4.796039 6.106969 2.173847 8.360670 6.914557 8.115771 9.258719 8.788475 5.847016 10.600963 8.688487 8.999258 9.637234 11.572239 9.437207 10.124961 10.323042 3.816941 11.361126 10.232990 2.842942 2.788721 1.120074 6.736707 8.634398 8.168121 10.977513 8.235607 8.045233 9.928683 12.598913 9.579858 10.142575 11.084893 3.606042 4.551526 12.250653 10.934846 2.571919 3.686045 3.810338 2.676824 3.109653 1.801036 0.000000 4.009502 5.578891 2.129350 7.629307 6.345164 7.706889 8.459631 7.885340 5.233620 9.857583 7.535105 8.085569 8.837418 10.783167 8.189755 9.190612 9.407553 2.886182 10.488191 9.112301 2.687782 3.408599 1.104061 6.208649 8.354711 7.841677 10.314374 6.988268 7.064637 9.306897 11.845327 8.185002 9.150404 10.251026 2.263319 3.542704 11.363065 9.764619 2.790137 3.749659 4.232828 3.822830 3.674785 1.782781 1.797074 0.000000 0.3888804 0.1282093 0.1093610 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 86457 LenC2= 14269 LenP2D= 44221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.05D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 260 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.368765776091 -979.425783354777 -0.057017578686 -979.621273339531 -0.195489984754 -978.918215364747 0.703057974784 -979.697695919887 -0.779480555140 -979.759817874870 -0.062121954983 -979.760831135151 -0.001013260280 -979.760930856258 -0.000099721108 -979.760957705902 -0.000026849643 -979.760962770397 -0.000005064496 -979.761031378376 -0.000068607978 -979.761035362099 -0.000003983723 -979.761034199748 0.000001162351 -979.761035541500 -0.000001341752 -979.761035562641 -0.000000021141 -979.761035563612 -0.000000000971 -979.761035563693 -0.000000000081 -979.761035563691 0.000000000002 -979.761035564 18 9.757396436209e+02 -5.991207687864e+03 2.180602963796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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. -8.66159447e-02 5.10395922e-01 -3.44123338e-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 45 46 8 8 7 6 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 1 1 1 0.014123524 0.010709463 -0.016550557 -0.023234276 -0.036114716 0.056703520 -0.008098539 0.016819147 0.012512706 0.000686310 0.002448175 0.001783179 -0.004685900 0.007251335 0.002437163 0.005254923 0.000648764 0.012247463 -0.006659572 0.001757307 0.005816764 -0.004440474 0.005399615 0.005644172 0.024566603 0.029631084 -0.040268226 0.002176945 -0.001544045 0.003250370 -0.003616732 0.002724619 -0.005430192 -0.003947499 -0.000493736 -0.003277944 0.002716547 0.000061089 0.002551582 0.009628584 0.000371083 0.004248510 -0.005090314 -0.003266484 -0.007668025 -0.002949467 0.002860912 -0.009635648 0.006621842 -0.005230376 0.006098492 0.000346658 0.003519638 -0.003092805 0.007481279 0.004632418 -0.005894403 -0.000402389 -0.010271719 -0.002459675 -0.003021859 -0.012643328 -0.000066013 0.003280851 -0.013457650 -0.008762610 0.003609952 -0.016095398 -0.006060405 0.004097508 -0.004634000 0.000991106 0.002830102 0.005827174 -0.003450663 -0.004749777 -0.004201828 -0.002663076 0.000318619 -0.001345606 0.005055370 -0.000977013 0.001702328 -0.001402674 -0.004330032 -0.000139469 -0.000659776 0.002179330 0.002516276 0.004192551 0.004687638 0.000792775 0.001633258 -0.002783819 -0.002033660 -0.003581775 -0.000870927 0.001808750 -0.004495697 0.002714115 -0.003317166 0.002677668 -0.007977687 -0.002206759 0.002411977 -0.004094426 -0.000722936 0.000561854 0.003679191 0.002491741 -0.002830820 -0.000046818 -0.005218929 -0.000851199 -0.001448695 0.001786170 -0.003714224 -0.003061314 -0.001471933 -0.007071976 0.000657175 0.000175810 0.001116332 -0.001309983 0.009492057 0.004382874 -0.002337649 -0.000019069 -0.000984799 -0.001906646 -0.000307585 -0.000839580 -0.001369119 0.008267568 0.006662724 0.001753226 0.001041093 -0.001266872 0.056703520 0.009326732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.776646210800 -979.776843900666 -0.000197689866 -979.776842852863 0.000001047803 -979.776916391945 -0.000073539083 -979.776917172407 -0.000000780461 -979.776914662016 0.000002510391 -979.776919605862 -0.000004943846 -979.776919801947 -0.000000196085 -979.776919803211 -0.000000001265 -979.776919803719 -0.000000000508 -979.776919803803 -0.000000000084 -979.776919803785 0.000000000018 -979.776919804 12 9.747722619702e+02 -5.921330042800e+03 2.146297903071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797971 -18.751474 -13.991102 -10.021407 -9.944219 -9.937470 -9.923307 -9.919101 -9.918860 -9.913985 -9.911552 -9.909597 -9.908874 -9.908047 -9.907860 -9.907291 -9.906092 -9.905565 -9.901712 -9.901568 -9.901254 -9.900230 -9.899426 -0.996981 -0.921131 -0.835510 -0.815537 -0.772468 -0.766063 -0.694446 -0.682956 -0.675704 -0.671597 -0.669119 -0.636476 -0.622462 -0.580240 -0.568194 -0.547434 -0.541338 -0.537231 -0.523761 -0.506193 -0.486387 -0.477176 -0.462915 -0.444811 -0.433302 -0.427301 -0.419950 -0.407131 -0.405115 -0.401097 -0.395049 -0.392574 -0.388490 -0.381450 -0.375363 -0.373453 -0.368298 -0.358639 -0.345844 -0.345600 -0.336785 -0.333261 -0.327386 -0.322531 -0.316843 -0.314236 -0.310422 -0.307925 -0.297770 -0.293874 -0.286842 -0.276462 -0.258906 -0.248365 -0.229166 -0.227662 -0.222450 -0.217382 -0.209050 -0.160673 -0.052253 -0.043897 -0.037426 -0.029904 -0.025935 0.044505 0.080906 0.086347 0.087770 0.088910 0.093835 0.095456 0.100273 0.104916 0.105919 0.114597 0.117770 0.127034 0.131484 0.135105 0.138096 0.139341 0.139890 0.142847 0.146769 0.150411 0.154313 0.162974 0.168485 0.173673 0.178834 0.180845 0.189241 0.192604 0.199450 0.204436 0.209540 0.214305 0.214936 0.220045 0.223448 0.228061 0.230391 0.238644 0.238975 0.254367 0.255228 0.257605 0.266711 0.272211 0.272725 0.282986 0.289194 0.295422 0.302193 0.308553 0.315397 0.322129 0.326223 0.327705 0.329047 0.339424 0.340136 0.344340 0.347496 0.358675 0.359525 0.361992 0.364674 0.368797 0.376212 0.377492 0.384497 0.388292 0.391882 0.394065 0.400347 0.403846 0.405922 0.414236 0.414666 0.421953 0.426873 0.432281 0.438242 0.441041 0.448892 0.461280 0.464348 0.468447 0.479028 0.489426 0.499150 0.504053 0.507354 0.513505 0.533585 0.539398 0.556281 0.567364 0.578427 0.592781 0.601507 0.609481 0.620003 0.625968 0.635309 0.640625 0.655324 0.660176 0.680879 0.704337 0.718091 0.723408 0.740539 0.752822 0.760256 0.773042 0.795837 0.817909 0.822128 0.827722 0.839363 0.869628 0.877887 0.900071 0.910695 0.918967 0.923786 0.925994 0.932791 0.943182 0.950416 0.963287 0.973731 0.978272 0.993944 0.999164 1.004517 1.023129 1.035075 1.052911 1.065215 1.069336 1.087598 1.100119 1.109644 1.121123 1.124479 1.144585 1.155348 1.165922 1.186114 1.206328 1.219089 1.231432 1.244222 1.261514 1.271612 1.288162 1.306994 1.344037 1.385906 1.390432 1.427403 1.475405 1.504870 1.522229 1.728345 1.780240 22.281896 22.402328 22.434261 22.493420 22.537083 22.547166 22.557905 22.564589 22.583805 22.590651 22.592674 22.631492 22.639430 22.667420 22.684527 22.691807 22.694720 22.701063 22.772594 22.800606 31.519969 41.530110 41.573186 29.115736 29.116833 22.050395 15.956567 15.958371 15.956132 15.954471 15.954437 15.958029 15.954375 15.957828 15.958053 15.955739 15.955720 15.955569 15.956325 15.954480 15.954437 15.955803 15.955271 15.956389 15.954506 15.954227 2.479411 2.801976 1.761643 1.467922 1.496672 1.500408 1.597714 1.588907 1.600794 1.632761 1.612172 1.420413 1.637141 1.562569 1.491144 1.474167 1.488067 1.490838 1.479189 1.375404 1.451183 1.115394 1.188685 1.160785 1.206496 1.304159 1.307587 1.425028 1.444439 1.172522 1.417924 1.558839 1.528058 1.288884 1.353072 1.318122 1.197400 1.387769 1.223680 1.100008 1.294581 1.204774 1.196926 1.183797 1.168278 1.317159 1.514312 1.325932 1.372318 1.446055 1.746571 1.413222 1.524114 2.314998 1.624919 1.183640 1.342200 1.664598 1.360885 1.677815 1.789401 1.448060 1.675790 1.481374 1.507020 1.910915 1.371086 1.244313 1.377185 1.433686 1.295081 1.441733 1.394996 1.374592 1.239382 1.179951 1.411863 1.435860 1.271622 1.185726 1.266393 1.174854 1.267774 1.121775 1.182064 1.505449 1.288859 1.250342 1.276749 1.316355 1.343424 1.305920 1.184384 1.569921 1.357971 1.436963 1.127540 1.279575 1.294198 1.143640 1.348852 1.321712 1.518386 1.534498 1.278727 1.249936 1.399906 1.339654 1.434956 1.319899 1.611109 1.281677 1.512447 1.487432 1.373624 1.328706 1.605149 1.398174 1.615733 1.405743 1.352300 1.440503 1.625913 1.852511 1.809530 1.541324 1.986975 2.059601 2.220314 1.773097 1.935666 2.357748 1.895395 1.825088 2.052217 1.797654 1.700151 2.074061 1.854656 2.053654 1.862791 1.849362 1.899783 1.951523 2.138411 2.074008 2.055026 2.301779 2.155981 2.221229 1.804121 2.087789 2.096087 2.104645 2.411399 2.139145 2.150897 1.753269 1.883318 1.826588 2.111616 1.793864 2.020409 2.076257 2.626355 3.011277 2.698803 2.137367 2.076426 2.130309 2.244239 2.538042 2.548905 2.940937 2.257584 2.298906 2.359884 2.432254 2.481423 2.511440 2.470588 2.630737 2.611003 2.515310 2.703004 2.833639 2.938115 2.899237 2.925023 2.816865 2.930483 2.974178 2.804256 2.891826 2.875663 2.916926 2.887900 2.922654 2.951115 2.651275 2.982430 2.895090 2.933317 3.029459 2.616464 2.699481 2.601960 2.621338 2.575904 2.656178 2.666804 2.586202 2.555906 2.773086 2.736168 2.610889 2.829933 2.820230 2.712817 2.868830 3.048087 2.954467 2.978386 2.907803 3.193336 3.551717 2.952333 3.033149 5.050010 5.356581 57.412679 57.405409 57.407030 57.400156 57.412032 57.392324 57.406450 57.406208 57.407387 57.400707 57.399298 57.386285 57.397650 57.387143 57.396831 57.394785 57.394415 57.393873 57.381212 57.386722 80.072068 105.847679 105.839797 9.747722619701D+02 PT7949.200S 2017-11-23T00:02:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C 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 H H H -0.266608 -0.192126 -0.104106 0.025678 -0.327033 -0.620503 0.488559 0.475014 0.203211 -0.428952 -0.408629 -0.406859 -0.428914 -0.233188 -0.249010 -0.246425 -0.238953 -0.295395 -0.243967 -0.247707 -0.365735 -0.638522 -0.637814 0.275789 0.245186 0.257299 0.237726 0.256255 0.249047 0.237436 0.228685 0.230873 0.229334 0.227999 0.224226 0.234879 0.231870 0.231141 0.208274 0.260226 0.238421 0.200492 0.223542 0.230395 0.202407 0.226478 0.00000 -9.93747 -9.92331 -9.91910 -9.91886 -9.91399 -9.91155 -9.90960 -9.90887 -9.90805 -9.90786 -9.90729 -9.90609 -9.90556 -9.90171 -9.90157 -9.90125 -9.90023 -9.89943 -0.99698 -0.92113 -0.83551 -0.81554 -0.77247 -0.76606 -0.69445 -0.68296 -0.67570 -0.67160 -0.66912 -0.63648 -0.62246 -0.58024 -0.56819 -0.54743 -0.54134 -0.53723 -0.52376 -0.50619 -0.48639 -0.47718 -0.46292 -0.44481 -0.43330 -0.42730 -0.41995 -0.40713 -0.40511 -0.40110 -0.39505 -0.39257 -0.38849 -0.38145 -0.37536 -0.37345 -0.36830 -0.35864 -0.34584 -0.34560 -0.33679 -0.33326 -0.32739 -0.32253 -0.31684 -0.31424 -0.31042 -0.30793 -0.29777 -0.29387 -0.28684 -0.27646 -0.25891 -0.24836 -0.22917 -0.22766 -0.22245 -0.21738 -0.20905 -0.16067 -0.05225 -0.04390 -0.03743 -0.02990 -0.02594 0.04450 0.08091 0.08635 0.08777 0.08891 0.09384 0.09546 0.10027 0.10492 0.10592 0.11460 0.11777 0.12703 0.13148 0.13510 0.13810 0.13934 0.13989 0.14285 0.14677 0.15041 0.15431 0.16297 0.16849 0.17367 0.17883 0.18084 0.18924 0.19260 0.19945 0.20444 0.20954 0.21430 0.21494 0.22005 0.22345 0.22806 0.23039 0.23864 0.23897 0.25437 0.25523 0.25761 0.26671 0.27221 0.27272 0.28299 0.28919 0.29542 0.30219 0.30855 0.31540 0.32213 0.32622 0.32770 0.32905 0.33942 0.34014 0.34434 0.34750 0.35867 0.35952 0.36199 0.36467 0.36880 0.37621 0.37749 0.38450 0.38829 0.39188 0.39406 0.40035 0.40385 0.40592 0.41424 0.41467 0.42195 0.42687 0.43228 0.43824 0.44104 0.44889 0.46128 0.46435 0.46845 0.47903 0.48943 0.49915 0.50405 0.50735 0.51351 0.53358 0.53940 0.55628 0.56736 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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 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 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 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 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|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|45 H 1S|2S|46 H 1S|2S 1.13242 0.85926 0.95044 0.90487 1.03975 1.21356 1.15708 0.24802 0.42463 0.34604 1.13253 0.85914 0.97555 0.85749 1.23616 1.04322 1.09811 0.41311 0.28025 0.34568 1.15936 0.83101 0.82884 0.71981 0.89506 1.17572 0.94715 0.07650 0.35891 0.10516 1.17425 0.81391 0.72793 0.55625 0.83733 0.88177 0.90104 0.04963 -0.01715 0.05553 1.17419 0.81408 0.72876 0.61083 0.83484 0.92287 0.91394 0.03778 0.19579 0.13161 1.17422 0.81426 0.73138 0.65938 0.89013 0.94264 0.85043 0.20092 0.24390 0.09643 1.17440 0.81385 0.75449 0.43187 0.89889 0.79906 0.88596 -0.19404 0.11163 -0.16101 1.17438 0.81384 0.75307 0.44493 0.78609 0.88313 0.91772 0.17324 -0.17627 -0.25401 1.17463 0.81388 0.80603 0.25178 0.86353 0.81131 0.76656 0.07194 0.09683 0.09591 1.17438 0.81399 0.75103 0.56475 0.90732 0.80372 0.90182 0.05781 0.21374 0.22564 1.17438 0.81398 0.75087 0.56711 0.77057 0.92753 0.91741 0.24054 0.07588 0.16626 1.17438 0.81401 0.75063 0.56589 0.93258 0.80190 0.88050 0.19360 0.19844 0.11813 1.17439 0.81400 0.75146 0.56842 0.77008 0.92043 0.92220 0.24216 0.05668 0.19935 1.17442 0.81413 0.75558 0.52337 0.92838 0.79339 0.88183 0.14302 0.17633 0.03602 1.17441 0.81413 0.75508 0.52347 0.76433 0.91733 0.92332 0.23531 -0.00017 0.12191 1.17442 0.81412 0.75469 0.52666 0.90696 0.79817 0.89870 -0.03276 0.21835 0.17906 1.17441 0.81413 0.75495 0.52361 0.76570 0.92137 0.91767 0.23882 0.04968 0.07081 1.17447 0.81407 0.75317 0.60975 0.70438 0.92197 0.94342 0.04427 0.16673 0.16621 1.17442 0.81417 0.75517 0.53571 0.91911 0.79996 0.88311 0.08222 0.20896 0.06724 1.17442 0.81416 0.75516 0.53720 0.76490 0.93588 0.90124 0.22733 0.13968 -0.00835 1.17434 0.81423 0.73472 0.61959 0.79683 0.91731 0.91992 0.01165 0.19630 0.15934 1.17431 0.81436 0.73486 0.68519 0.89165 0.93184 0.84757 0.18439 0.21232 0.14308 1.17430 0.81434 0.73462 0.68669 0.91669 0.89120 0.86541 0.20136 0.18676 0.14554 0.51192 0.20028 0.51189 0.23830 0.50828 0.22325 0.51543 0.24932 0.51621 0.25431 0.51597 0.23481 0.51669 0.25102 0.51599 0.25869 0.51634 0.26041 0.51619 0.25751 0.51639 0.26048 0.51720 0.26139 0.50931 0.24639 0.51588 0.25536 0.51609 0.25762 0.51040 0.29351 0.51404 0.23816 0.51342 0.25123 0.50941 0.30127 0.51314 0.26520 0.51319 0.25919 0.50844 0.29955 0.51522 0.26461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C 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 H H H -0.276057 -0.241244 -0.097529 0.019507 -0.364678 -0.603694 0.484910 0.483885 0.247611 -0.414206 -0.404513 -0.430059 -0.419167 -0.226480 -0.229132 -0.238354 -0.231142 -0.298425 -0.240066 -0.241630 -0.344221 -0.619549 -0.616911 0.287806 0.249809 0.268472 0.235252 0.229489 0.249224 0.232291 0.225316 0.223255 0.226301 0.223132 0.221406 0.244305 0.228759 0.226289 0.196093 0.247802 0.235354 0.189325 0.221656 0.227626 0.192012 0.220169 0.00000 -7.11100464e-02 6.05564631e-01 -2.29368124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1807 1.5392 -0.5830 1.6558 -119.8397 -132.6007 -128.3942 -3.2182 4.2605 -1.2235 7.1051 -5.6558 -1.4493 -3.2182 4.2605 -1.2235 -29.9908 -60.2400 13.1547 28.3510 47.0052 15.0264 23.5645 -1.4423 -2.0239 -16.0168 -8913.2458 -2542.3283 -1120.4910 76.1643 225.0442 -102.2375 227.0740 251.5853 201.8888 -2119.4655 -1781.2319 -579.0993 -18.5835 55.0514 19.7455 0 -979.7769198 4.425E-9 2.604E-5 5.2825033,-4.2049797,-1.0775237,-2.3926378,3.1676022,-0.9096483 C01 [X(C20H23N1O2)] -0.07111 0.6055646 -0.2293681 @ 0.000007068 -0.000013642 0.000055225 0.000036458 0.000053115 -0.000011517 0.000050775 0.000033216 0.000007704 0.000035219 -0.000049580 0.000063450 -0.000049790 0.000119762 -0.000011131 -0.000017582 -0.000030380 -0.000129506 -0.000008319 0.000001183 0.000020658 -0.000016915 0.000005152 -0.000044282 -0.000059715 -0.000080170 -0.000010802 -0.000003548 -0.000004474 -0.000002624 0.000003296 -0.000024147 -0.000009152 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0.000004402 0.000012862 0.000000952 -0.000011010 0.000013312 0.000014094 0.000015300 -0.000000758 -0.000004800 0.000003540 0.000002490 -0.000004015 -0.000005101 0.000006859 -0.000000927 -0.000001025 0.000002843 -0.000008377 -0.000001685 0.000002305 -0.000009036 -0.000002292 0.000015977 -0.000011963 -0.000005514 286.2194999999998 AuxInfo=1/0/N:22,23,19,20,14,16,15,17,10,12,11,13,21,18,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000216116 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:22,23,19,20,14,16,15,17,10,12,11,13,21,18,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28361.inp" -scrdir="/scratch/" chk=000216116-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 000216116 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 16 16 14 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000058 0.116463 0.025475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.4829414032 276 644 276 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,23,19,20,14,16,15,17,10,12,11,13,21,18,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340244 0.000000 3.789586 4.466286 0.000000 3.632317 3.230385 7.190924 0.000000 2.368737 2.453034 5.897894 1.567585 0.000000 3.785202 3.001435 6.987917 1.525081 1.537395 0.000000 4.576564 4.680323 8.321212 1.520141 2.613932 2.608459 0.000000 4.089666 3.205643 7.330864 1.517915 2.669383 2.633109 2.544313 0.000000 1.403376 1.254340 4.558735 2.648952 1.487906 2.598736 3.904487 3.070478 0.000000 5.933939 5.748685 9.631643 2.536786 3.800593 3.275622 1.418544 3.283572 5.126785 0.000000 4.109666 3.695397 7.231859 2.540163 3.398560 3.852657 3.185067 1.418647 3.485960 4.072555 0.000000 4.528975 5.286552 8.307017 2.566642 3.122414 3.665230 1.416914 3.488246 4.288509 2.441144 3.634358 0.000000 5.137467 3.650795 8.001226 2.558458 3.670930 3.121481 3.574426 1.415431 3.933555 3.877040 2.439660 4.729503 0.000000 6.989213 7.068676 10.754476 3.841708 4.984109 4.598660 2.459165 4.548246 6.345435 1.411609 5.100541 2.822180 5.171283 0.000000 5.153789 4.471815 7.806017 3.842321 4.708743 5.041689 4.475339 2.458491 4.559661 5.154172 1.410699 4.933194 2.820645 6.108977 0.000000 5.843621 6.699307 9.586342 3.862600 4.489219 4.885479 2.458747 4.699270 5.690281 2.821124 4.758291 1.413549 5.839413 2.444077 5.924112 0.000000 6.010286 4.439339 8.529324 3.855958 4.912074 4.509310 4.760887 2.457665 4.914611 4.999954 2.820084 5.788977 1.413017 6.166703 2.443425 6.823666 0.000000 1.493535 2.766356 2.476216 4.926074 3.756112 5.042141 5.970597 5.075220 2.459315 7.320590 4.895750 5.915725 5.964400 8.403417 5.643852 7.212525 6.597669 0.000000 6.955786 7.481209 10.738871 4.364981 5.268301 5.270850 2.845661 5.137563 6.586655 2.449718 5.393842 2.450509 6.028642 1.415075 6.452813 1.413445 6.991606 8.361161 0.000000 6.021360 4.804014 8.440688 4.361964 5.341611 5.313032 5.133212 2.844892 5.182512 5.552181 2.448868 5.878694 2.449464 6.586678 1.414934 6.865167 1.413080 6.458239 7.183451 0.000000 2.499083 3.275578 1.480373 5.833193 4.472393 5.560080 6.955565 6.133395 3.199746 8.244427 6.195458 7.002093 6.859422 9.373968 6.954907 8.302605 7.557761 1.541306 9.404446 7.604302 0.000000 4.937221 5.097954 1.476138 8.075499 6.783986 7.659970 9.313982 8.189093 5.438025 10.550661 8.237705 9.450351 8.666391 11.745368 8.745266 10.768262 9.155660 3.736344 11.848685 9.195078 2.476069 0.000000 4.414702 5.634687 1.475806 8.017234 6.672074 7.912291 8.973887 8.267537 5.471682 10.339162 8.046428 8.738638 9.094778 11.345542 8.674866 9.908523 9.660982 3.197008 11.155840 9.468316 2.469070 2.451822 0.000000 2.475645 3.335883 6.058204 2.264481 1.092569 2.268651 2.724382 3.542726 2.181461 3.952759 4.097010 2.806895 4.654125 4.917866 5.470388 4.054762 5.902392 3.959633 4.964295 6.247908 4.624718 7.032723 6.617970 0.000000 4.519847 3.987423 7.705573 2.259669 2.255463 1.093659 2.781631 3.541410 3.486553 3.151508 4.762675 3.796184 3.971342 4.323100 5.988281 4.815091 5.381414 5.846773 5.037502 6.250707 6.242220 8.343357 8.552822 2.552511 0.000000 4.078566 2.642154 6.838652 2.253830 2.231672 1.094421 3.541274 2.813325 2.725038 4.082295 4.096710 4.664268 2.861762 5.459699 5.079807 5.909402 4.150141 5.105593 6.246154 5.106955 5.479831 7.339248 7.920668 3.135150 1.855817 0.000000 6.317364 5.720676 9.868299 2.724828 4.064424 3.149918 2.176403 3.265000 5.310312 1.096621 4.300132 3.433820 3.447864 2.178414 5.243497 3.917735 4.568459 7.646994 3.443475 5.360071 8.478251 10.667338 10.703566 4.428123 3.015127 3.723500 0.000000 3.709719 3.956777 6.982341 2.736611 3.315231 4.127394 3.092961 2.179153 3.439710 4.194082 1.096577 3.098447 3.433949 5.059939 2.174871 4.196283 3.916640 4.552892 5.064931 3.440924 5.957236 8.128743 7.618224 3.754666 4.956702 4.576875 4.673852 0.000000 3.716647 4.870552 7.429873 2.780033 2.862851 3.840683 2.178041 3.631440 3.769778 3.436008 3.544586 1.096549 5.000860 3.918721 4.861679 2.177566 6.009159 5.047244 3.442152 5.956892 6.185086 8.645084 7.767496 2.417168 4.129750 4.790550 4.340656 2.775999 0.000000 5.531946 3.872220 8.332572 2.768628 3.794117 2.820426 3.781279 2.176074 4.204910 3.860617 3.434141 5.094422 1.096049 5.197277 3.916668 6.171404 2.176295 6.424244 6.219083 3.440488 7.125532 8.874891 9.477959 4.770669 3.504275 2.372956 3.189120 4.341102 5.466275 0.000000 8.007600 7.922477 11.748408 4.711796 5.913539 5.329519 3.449402 5.315808 7.281420 2.175901 5.937852 3.918114 5.717750 1.095942 6.828283 3.438471 6.635412 9.418726 2.180364 7.145926 10.354166 12.691765 12.381966 5.898668 4.961289 6.098006 2.506496 6.007937 5.014657 5.627604 0.000000 5.555579 5.181276 7.997125 4.714201 5.459208 5.980881 5.207031 3.448823 5.206372 5.943367 2.175090 5.418311 3.916611 6.760631 1.095977 6.303909 3.437880 5.885707 6.925517 2.180235 7.287511 9.012822 8.749823 6.113759 6.922628 6.075819 6.151615 2.501410 5.229897 5.012631 7.504890 0.000000 6.161838 7.328799 9.785400 4.741541 5.159932 5.764849 3.448508 5.544118 6.243951 3.917049 5.408776 2.177042 6.765391 3.438810 6.532048 1.095933 7.694261 7.458511 2.179029 7.597626 8.574141 11.042712 9.948963 4.584184 5.709802 6.802107 5.013657 4.677233 2.503563 7.166484 4.346495 6.761024 0.000000 6.917750 5.129947 9.216400 4.733317 5.768066 5.168845 5.639236 3.447304 5.750944 5.704265 3.915981 6.758333 2.176783 6.853448 3.438207 7.754666 1.095908 7.442446 7.800614 2.178665 8.285208 9.709097 10.425438 6.789968 5.969915 4.652164 5.105125 5.012541 7.037930 2.502560 7.191005 4.345971 8.667091 0.000000 2.057121 3.777542 2.713834 5.517227 4.403213 5.817531 6.366413 5.675968 3.296730 7.765417 5.277870 6.071617 6.694801 8.727576 5.996193 7.261132 7.279948 1.101261 8.511746 6.971766 2.202372 4.154703 2.924119 4.413996 6.576952 6.014563 8.217004 4.737419 5.089927 7.247164 9.782870 6.061162 7.348337 8.187323 0.000000 2.132818 2.492236 2.804338 4.942908 4.026319 5.157991 6.111528 4.764471 2.609828 7.406551 4.488089 6.202475 5.498638 8.555631 5.004444 7.537522 5.932951 1.102583 8.617419 5.712555 2.182330 3.883486 3.761913 4.477896 6.090650 5.061701 7.639442 4.318613 5.413610 6.041081 9.536282 5.222314 7.860811 6.731884 1.809813 0.000000 7.953964 8.567612 11.721059 5.460698 6.334595 6.338307 3.941448 6.195985 7.650934 3.443251 6.381143 3.444325 7.053065 2.182580 7.368458 2.181356 7.956681 9.349897 1.095788 8.103141 10.401206 12.859250 12.069805 5.965655 6.039836 7.315986 4.349521 6.014661 4.347802 7.237908 2.514287 7.767138 2.513245 8.738833 9.437185 9.633000 0.000000 6.933980 5.684037 9.069919 5.457741 6.410097 6.383143 6.191411 3.940724 6.154271 6.548455 3.442474 6.892965 3.443420 7.514653 2.182641 7.817663 2.181103 7.221142 8.102828 1.095835 8.360187 9.775166 10.105787 7.317814 7.321662 6.114547 6.326464 4.346357 6.956794 4.346250 8.012309 2.514369 8.512187 2.512925 7.694860 6.383656 8.973065 0.000000 2.639280 3.819784 2.169652 5.949984 4.456071 5.568609 6.929006 6.508156 3.456111 8.210454 6.663759 6.878229 7.326481 9.262551 7.582786 8.105200 8.176548 2.181597 9.220712 8.296077 1.117716 3.037865 2.629812 4.367407 6.081880 5.630100 8.507338 6.330045 6.055104 7.512425 10.246919 7.949758 8.320980 8.933959 2.604599 3.091359 10.177600 9.127173 0.000000 2.819974 2.750611 2.116398 5.617157 4.313072 5.140492 6.881521 5.869950 3.012822 8.073197 6.128886 7.148313 6.399085 9.293559 6.852862 8.503125 7.100635 2.159513 9.488609 7.312292 1.103547 2.520684 3.379173 4.656782 5.838654 4.869744 8.166534 6.079253 6.458881 6.545210 10.213358 7.316410 8.904001 7.723662 3.090456 2.435534 10.525277 8.067001 1.791360 0.000000 4.948371 4.596281 2.121068 7.732573 6.547103 7.254815 9.071111 7.736253 5.170019 10.236730 7.874433 9.365356 8.052769 11.498610 8.305252 10.730936 8.479719 3.837931 11.727045 8.602415 2.696810 1.103828 3.402175 6.953943 7.984714 6.795604 10.248839 7.910665 8.645986 8.211576 12.398859 8.649304 11.106993 8.943711 4.482722 3.749090 12.771412 9.149973 3.437151 2.304148 0.000000 5.320786 5.565002 2.180467 8.416972 7.028331 7.842426 9.613549 8.703255 5.809215 10.820822 8.877706 9.748400 9.191344 11.994505 9.503704 11.037203 9.802695 4.317898 12.097672 9.952882 2.850993 1.119551 2.803058 7.176970 8.402982 7.547410 10.933546 8.748191 8.965364 9.295320 12.925547 9.838606 11.306625 10.345585 4.744662 4.660524 13.093157 10.597444 3.024629 2.839022 1.800712 0.000000 5.826021 6.018255 2.118786 9.025723 7.776986 8.687633 10.260939 9.042953 6.392471 11.518780 8.981695 10.353455 9.504862 12.706518 9.376908 11.660820 9.884718 4.503161 12.775995 9.824946 3.418206 1.105362 2.677366 8.029750 9.405245 8.353519 11.647919 8.858912 9.510235 9.770211 13.666059 9.550002 11.892327 10.419555 4.754261 4.545995 13.778667 10.318704 3.996812 3.566908 1.786223 1.797462 0.000000 5.389362 6.471635 2.120659 8.968588 7.676408 8.905971 9.949898 9.106447 6.416718 11.321259 8.799163 9.707140 9.887329 12.334907 9.301871 10.871889 10.343100 4.065210 12.135107 10.069797 3.413391 2.687969 1.104746 7.668718 9.587872 8.861930 11.675560 8.387575 8.720196 10.311485 13.375322 9.293137 10.885950 11.077587 3.729422 4.436485 13.044555 10.620068 3.701428 4.213782 3.673759 3.138855 2.437245 0.000000 4.796041 6.106970 2.173847 8.360671 6.914558 8.115771 9.258720 8.788476 5.847017 10.600963 8.688487 8.999258 9.637235 11.572240 9.437208 10.124961 10.323042 3.816942 11.361127 10.232991 2.842942 2.788722 1.120075 6.736708 8.634399 8.168122 10.977514 8.235607 8.045234 9.928683 12.598913 9.579859 10.142576 11.084894 3.606042 4.551527 12.250653 10.934846 2.571919 3.686046 3.810339 2.676824 3.109654 1.801036 0.000000 4.009503 5.578892 2.129349 7.629307 6.345164 7.706889 8.459632 7.885340 5.233620 9.857583 7.535105 8.085570 8.837418 10.783167 8.189756 9.190612 9.407553 2.886182 10.488192 9.112301 2.687781 3.408599 1.104060 6.208649 8.354711 7.841677 10.314374 6.988268 7.064638 9.306897 11.845328 8.185003 9.150405 10.251026 2.263319 3.542704 11.363065 9.764619 2.790137 3.749659 4.232827 3.822829 3.674785 1.782780 1.797074 0.000000 C20H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,23,19,20,14,16,15,17,10,12,11,13,21,18,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3888804 0.1282093 0.1093610 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= 86457 LenC2= 14269 LenP2D= 44221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.05D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.396206739380 -979.518313598699 -0.122106859319 -979.570398365200 -0.052084766501 -979.025154398203 0.545243966997 -979.730669215457 -0.705514817254 -979.774427801141 -0.043758585683 -979.776601253402 -0.002173452261 -979.776667199660 -0.000065946258 -979.776686515718 -0.000019316059 -979.776927528610 -0.000241012892 -979.776930503700 -0.000002975090 -979.776927813856 0.000002689844 -979.776931552862 -0.000003739005 -979.776931720539 -0.000000167677 -979.776931721598 -0.000000001059 -979.776931721719 -0.000000000121 -979.776931721749 -0.000000000030 -979.776931721858 -0.000000000109 -979.776931722 18 9.747722875676e+02 -5.921330055803e+03 2.146297895110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652444 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= 710000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 139 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.67D+02 6.97D+00. AX will form 139 AO Fock derivatives at one time. 139 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.31D+02 2.62D+00. 138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.05D-01 4.97D-02. 138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.42D-04 8.78D-04. 88 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.98D-08 1.59D-05. 7 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.00D-12 9.15D-08. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.37D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 652 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.177 -10.859 226.140 -11.866 -15.943 191.419 368.094 -11.124 417.107 -39.216 -63.869 384.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7372.300S 2017-11-23T00:34:15.000+01:00 -18.79797 -18.75147 -13.99111 -10.02141 -9.94422 -9.93747 -9.92332 -9.91910 -9.91886 -9.91398 -9.91156 -9.90959 -9.90888 -9.90804 -9.90786 -9.90729 -9.90609 -9.90556 -9.90171 -9.90156 -9.90125 -9.90022 -9.89942 -0.99698 -0.92113 -0.83551 -0.81554 -0.77247 -0.76606 -0.69445 -0.68296 -0.67570 -0.67159 -0.66911 -0.63648 -0.62246 -0.58024 -0.56820 -0.54743 -0.54134 -0.53723 -0.52376 -0.50619 -0.48639 -0.47718 -0.46292 -0.44481 -0.43330 -0.42730 -0.41995 -0.40713 -0.40511 -0.40110 -0.39505 -0.39257 -0.38849 -0.38145 -0.37537 -0.37345 -0.36829 -0.35864 -0.34585 -0.34560 -0.33679 -0.33326 -0.32738 -0.32253 -0.31684 -0.31423 -0.31042 -0.30793 -0.29777 -0.29387 -0.28684 -0.27647 -0.25891 -0.24837 -0.22917 -0.22766 -0.22245 -0.21738 -0.20905 -0.16068 -0.05226 -0.04389 -0.03743 -0.02989 -0.02593 0.04449 0.08091 0.08635 0.08777 0.08891 0.09383 0.09545 0.10027 0.10491 0.10592 0.11459 0.11777 0.12702 0.13148 0.13510 0.13808 0.13934 0.13988 0.14284 0.14677 0.15040 0.15430 0.16297 0.16848 0.17368 0.17883 0.18084 0.18923 0.19260 0.19945 0.20443 0.20954 0.21429 0.21494 0.22005 0.22343 0.22807 0.23039 0.23864 0.23896 0.25439 0.25523 0.25760 0.26671 0.27224 0.27271 0.28298 0.28920 0.29544 0.30219 0.30855 0.31538 0.32212 0.32622 0.32771 0.32908 0.33943 0.34014 0.34435 0.34752 0.35868 0.35952 0.36199 0.36468 0.36881 0.37622 0.37750 0.38448 0.38832 0.39188 0.39406 0.40035 0.40383 0.40592 0.41425 0.41470 0.42195 0.42686 0.43228 0.43824 0.44104 0.44889 0.46129 0.46433 0.46845 0.47903 0.48942 0.49914 0.50407 0.50735 0.51351 0.53356 0.53940 0.55627 0.56733 0.57841 0.59279 0.60149 0.60948 0.62001 0.62598 0.63532 0.64063 0.65535 0.66020 0.68090 0.70434 0.71810 0.72341 0.74053 0.75280 0.76023 0.77303 0.79582 0.81790 0.82212 0.82773 0.83936 0.86964 0.87789 0.90007 0.91069 0.91896 0.92378 0.92598 0.93281 0.94320 0.95042 0.96328 0.97374 0.97828 0.99394 0.99915 1.00453 1.02313 1.03510 1.05293 1.06522 1.06936 1.08760 1.10012 1.10965 1.12112 1.12448 1.14459 1.15533 1.16591 1.18611 1.20631 1.21908 1.23144 1.24422 1.26150 1.27161 1.28816 1.30699 1.34405 1.38592 1.39043 1.42739 1.47540 1.50486 1.52224 1.72832 1.78023 22.28190 22.40233 22.43425 22.49342 22.53708 22.54717 22.55790 22.56459 22.58380 22.59065 22.59268 22.63149 22.63943 22.66741 22.68453 22.69181 22.69472 22.70106 22.77260 22.80061 31.51997 41.53011 41.57319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C 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 H H H -0.275973 -0.241190 -0.097472 0.019499 -0.364772 -0.603745 0.484901 0.484012 0.247466 -0.414095 -0.404472 -0.430116 -0.419179 -0.226510 -0.229114 -0.238349 -0.231119 -0.298521 -0.240073 -0.241655 -0.344218 -0.619369 -0.617113 0.287817 0.249826 0.268518 0.235202 0.229452 0.249262 0.232285 0.225322 0.223221 0.226294 0.223120 0.221435 0.244367 0.228753 0.226292 0.196077 0.247813 0.235319 0.189274 0.221614 0.227667 0.192053 0.220196 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 O O N C C C C C C C C C C C C C C C C C C C C -0.275973 -0.241190 -0.097472 0.019499 -0.076955 -0.085401 0.484901 0.484012 0.247466 -0.178893 -0.175020 -0.180853 -0.186894 -0.001188 -0.005893 -0.012055 -0.007999 0.167280 -0.011320 -0.015363 0.099671 0.026839 0.022803 0.00000 -5.66223619e-02 -6.47244914e-01 5.05122344e-02 2.50176993e+02 -1.08589732e+01 2.26139810e+02 -1.18657246e+01 -1.59430294e+01 1.91419477e+02 -4.6597 -0.0092 -0.0005 0.0008 4.8354 10.9985 18.2913 21.0957 24.0421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2808 20.9685 23.8723 32.8130 43.7519 51.9618 59.8353 69.6714 77.9779 96.2549 160.2245 170.0082 179.3998 216.6833 222.1076 233.8787 245.3713 261.3663 283.2747 307.7065 345.5884 355.7117 374.8751 401.2433 404.7895 408.3275 419.1630 466.5102 492.6596 548.5464 567.0075 590.5721 615.4884 617.2666 651.1115 678.3641 699.7272 708.8115 729.1846 756.3653 776.5122 785.9481 818.0474 826.8128 831.0583 847.5809 854.9623 869.9003 896.0153 920.0534 926.8017 972.7239 977.0618 981.3715 987.6668 990.9173 992.8460 993.3923 998.0584 1021.6088 1027.0007 1031.9795 1036.3220 1061.1937 1063.5286 1077.5684 1080.6126 1082.7667 1090.8349 1103.9693 1108.9662 1130.2201 1138.6489 1143.1936 1171.9832 1172.4127 1185.7894 1190.0549 1190.5535 1261.9716 1268.0871 1270.2089 1294.0995 1304.5917 1312.4342 1318.9659 1327.9477 1371.0830 1375.4659 1378.4575 1389.6370 1420.1566 1432.5441 1435.5774 1441.2917 1452.3303 1457.6538 1462.1952 1470.0959 1475.5591 1482.7338 1483.6031 1485.5886 1486.6762 1587.8381 1590.8334 1610.1079 1613.3596 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