Gaussian 09 GINC-KIMIK2030 CBGUSER 000086028 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,14,11,12,9,10,17,16,15,7,6,13,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:10.3,12.3,13.3,17.1/rA:46OO1CCCCC3C3CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s3;s3;s5;s5;s2s4;s13;s1;s15;s16;s17;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7169.inp" -scrdir="/scratch/" chk=000086028.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086028 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 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 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 15 13 4 6 9 10 5 13 19 7 11 12 8 20 21 8 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 37 16 38 39 17 40 41 18 42 43 44 45 46 1.38 1.4138 1.2301 1.5617 1.5522 1.5458 1.5429 1.5673 1.5068 1.1024 1.5194 1.5473 1.5435 1.5 1.098 1.0981 1.3422 1.0888 1.0963 1.0958 1.0953 1.0974 1.0927 1.0923 1.0966 1.097 1.0954 1.098 1.0914 1.0956 1.5048 1.0925 1.0923 1.0936 1.5222 1.0974 1.0978 1.526 1.0972 1.0974 1.5202 1.0963 1.0961 1.0947 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 8 4 4 4 6 6 9 3 3 3 5 5 13 4 4 4 7 7 11 3 3 3 8 8 20 5 5 8 1 1 6 3 3 3 23 23 24 3 3 3 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 2 2 4 13 13 13 35 35 36 1 1 1 16 16 38 15 15 15 17 17 40 16 16 16 18 18 42 17 17 17 44 44 45 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 6 9 10 9 10 10 5 13 19 13 19 19 7 11 12 11 12 12 8 20 21 20 21 21 8 22 22 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 14 14 35 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 110.7269 107.9433 110.0558 114.2249 107.9331 109.0742 107.4433 115.382 112.5591 104.6655 111.7105 106.0429 105.4815 111.5061 108.5995 113.7451 107.3016 108.2983 107.109 113.5967 109.4633 109.8155 109.4739 107.9029 106.3248 124.5851 117.1366 118.275 114.4982 122.2851 123.2142 110.9953 111.3342 111.6832 107.4112 107.2846 107.9263 110.2478 112.5804 112.6756 106.3166 105.9818 108.6376 111.5012 111.3895 111.4851 107.2511 107.7942 107.1918 110.7545 113.3067 111.9633 106.5034 105.6889 108.1955 121.6413 121.6314 116.7272 109.8925 109.95 109.5105 110.1572 108.6677 108.6335 108.8507 110.2643 110.3965 109.3613 109.3487 108.6019 111.6743 109.4378 109.2336 110.2594 110.2166 105.8461 111.4945 109.9017 109.8645 109.0234 109.2349 107.2191 111.0137 110.9888 110.2646 108.3056 108.0768 108.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 8 8 8 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 13 13 13 19 19 19 3 3 5 5 19 19 4 4 11 11 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 11 11 11 3 3 20 20 21 21 5 5 22 22 2 2 2 4 4 4 1 1 1 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 7 16 38 39 5 13 19 5 13 19 5 13 19 8 20 21 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 11 12 7 11 12 7 11 12 2 14 2 14 2 14 8 22 8 22 8 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 7 1 7 1 7 1 6 1 6 35 36 37 35 36 37 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 44 45 46 44 45 46 44 45 46 -90.5604 89.9934 -179.1799 60.8546 -59.1495 55.3211 -174.8526 -60.8051 172.8866 -57.2871 56.7603 -66.1702 63.6561 177.7036 -47.7893 -170.4876 73.1389 -166.7149 70.5867 -45.7867 76.8441 -45.8543 -162.2277 -173.2031 -53.601 67.1225 -55.6314 63.9708 -175.3058 61.867 -178.5308 -57.8074 -177.1875 -58.6516 64.6371 61.9468 -179.5173 -56.2286 -54.8062 63.7298 -172.9815 -33.8446 -151.8707 88.9757 -164.0817 77.8921 -41.2615 81.4969 -36.5293 -155.6828 -66.227 113.6592 65.4562 -114.6575 -179.7762 0.1101 4.2652 -175.0683 123.0686 -56.2649 -121.6192 59.0473 59.2574 179.0338 -61.2759 -61.4038 58.3726 178.0629 -177.5046 -57.7282 61.9621 -172.3831 -52.777 69.9303 -47.8206 71.7855 -165.5072 67.6174 -172.7765 -50.0692 -157.5078 21.9327 -34.8152 144.6252 80.4963 -100.0632 -179.0921 1.5102 0.2345 -179.1632 118.7712 -119.8159 -0.5258 -61.1151 60.2978 179.5879 -179.3514 58.2784 -57.1765 -58.8279 178.8019 63.347 59.9715 -62.3987 -177.8536 178.2317 57.2252 -60.5203 -59.8702 179.1233 61.3778 56.6233 -64.3832 177.8713 -60.3365 60.1771 179.9173 61.1812 -178.3052 -58.5649 178.0496 -61.4368 58.3035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 276 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= 13530 NPrTT= 66892 LenC2= 12049 LenP2D= 38204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00233 0.00240 0.00266 0.00325 0.00422 0.00474 0.00496 0.00602 0.00682 0.00757 0.00872 0.01077 0.01269 0.01374 0.02020 0.02842 0.03443 0.03608 0.03624 0.03732 0.04538 0.04771 0.04867 0.04915 0.05020 0.05141 0.05247 0.05324 0.05348 0.05379 0.05521 0.05528 0.05552 0.05557 0.05573 0.05587 0.05619 0.05721 0.05759 0.06186 0.06260 0.06740 0.07128 0.07301 0.07694 0.08347 0.08378 0.09339 0.09525 0.11003 0.11394 0.12063 0.12198 0.13569 0.14036 0.15292 0.15448 0.15717 0.15844 0.15937 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16012 0.16038 0.16054 0.16071 0.16109 0.16189 0.16229 0.16388 0.17642 0.19395 0.21269 0.21752 0.21848 0.22877 0.23208 0.24734 0.25161 0.26401 0.26498 0.27668 0.27946 0.28279 0.28577 0.28980 0.29302 0.29982 0.30181 0.30361 0.31231 0.31771 0.32013 0.32192 0.33448 0.33819 0.33900 0.33923 0.33931 0.33977 0.33986 0.34008 0.34025 0.34055 0.34087 0.34100 0.34122 0.34147 0.34211 0.34216 0.34246 0.34274 0.34300 0.34333 0.34454 0.34549 0.34606 0.34670 0.34825 0.34975 0.35297 0.36126 0.41099 0.49206 0.54616 0.88735 RFO step: Lambda=-1.82569911D-08. 1 2 0.00065878 0.00000051 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.68779 2.79555 2.38688 2.98941 2.94730 2.93614 2.93216 2.99634 2.90601 2.10023 2.88083 2.95342 2.94592 2.86691 2.09570 2.09904 2.56496 2.07533 2.09077 2.09353 2.08835 2.09166 2.08343 2.08475 2.08948 2.08945 2.09143 2.09097 2.07749 2.08563 2.88353 2.09342 2.08957 2.08134 2.89261 2.09797 2.10006 2.92276 2.09173 2.09233 2.91735 2.09636 2.09662 2.09029 2.09019 2.08877 2.03806 1.86834 1.90243 1.99755 1.88782 1.90934 1.89560 2.00871 1.96048 1.82491 1.96614 1.83013 1.85521 1.90201 1.88973 2.00855 1.87802 1.91315 1.86793 1.96323 1.88844 1.91326 1.90746 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-0.00066 -0.00071 -0.00066 -0.00072 -0.00077 -0.00072 -0.00012 -0.00012 -0.00013 -0.00018 -0.00018 -0.00019 -0.00016 -0.00016 -0.00016 -0.00004 -0.00006 -0.00007 -0.00006 -0.00007 -0.00009 -0.00007 -0.00009 -0.00011 2.68776 2.79548 2.38685 2.98934 2.94732 2.93617 2.93217 2.99638 2.90603 2.10025 2.88083 2.95341 2.94588 2.86697 2.09570 2.09902 2.56500 2.07534 2.09075 2.09354 2.08835 2.09167 2.08343 2.08474 2.08949 2.08942 2.09141 2.09098 2.07750 2.08563 2.88357 2.09343 2.08955 2.08135 2.89263 2.09797 2.10006 2.92274 2.09174 2.09234 2.91734 2.09638 2.09660 2.09030 2.09019 2.08877 2.03821 1.86830 1.90250 1.99754 1.88781 1.90933 1.89559 2.00874 1.96051 1.82494 1.96615 1.83004 1.85521 1.90190 1.88974 2.00859 1.87816 1.91308 1.86793 1.96321 1.88848 1.91319 1.90749 1.92863 1.85949 2.18753 2.03353 2.06211 2.06294 2.05469 2.16297 1.92252 1.94784 1.94277 1.87850 1.87569 1.89389 1.90886 1.93567 1.94662 1.89424 1.87844 1.89842 1.94435 1.92187 1.94130 1.88065 1.89973 1.87355 1.89792 1.96468 1.94667 1.88534 1.88750 1.87934 2.14103 2.10314 2.03885 1.91231 1.93381 1.92817 1.86108 1.90612 1.92101 1.86969 1.92858 1.91078 1.92803 1.93491 1.89207 1.95959 1.90041 1.89836 1.91966 1.91973 1.86341 1.96306 1.91147 1.91038 1.91029 1.90925 1.85632 1.93732 1.93642 1.94457 1.87822 1.88229 1.88237 -0.73549 2.48032 -3.09770 1.08433 -0.99838 1.05456 -2.94752 -0.94318 3.09263 -0.90945 1.09489 -1.06425 1.21686 -3.06199 -0.82963 -2.93849 1.32346 -2.87738 1.29695 -0.72429 1.34393 -0.76492 -2.78616 -2.98120 -0.89565 1.22321 -0.95559 1.12996 -3.03437 1.11503 -3.08260 -0.96374 -2.93182 -0.84327 1.27559 1.25527 -2.93936 -0.82050 -0.80174 1.28681 -2.87751 -0.69700 -2.73504 1.45950 -2.97538 1.26976 -0.81888 1.29779 -0.74026 -2.82890 -1.04619 2.07573 1.25636 -1.90491 -3.03204 0.08988 0.14260 -2.99564 2.18801 -0.95023 -2.06968 1.07527 0.98273 3.06829 -1.14015 -1.07058 1.01498 3.08972 -3.12554 -1.03999 1.03476 -3.09679 -1.00837 1.10641 -0.94623 1.14219 -3.02622 1.08574 -3.10903 -0.99425 -2.71464 0.34776 -0.61673 2.44567 1.42410 -1.79669 3.08878 0.02603 -0.05622 -3.11897 1.99344 -2.24100 -0.10734 -1.12893 0.91981 3.05347 -3.13135 1.02178 -1.00264 -1.02984 3.12329 1.09887 1.06797 -1.06208 -3.08651 -3.12827 1.02668 -1.00213 -1.00921 -3.13744 1.11693 1.03841 -1.08982 -3.11863 -1.04295 1.04457 -3.14103 1.08595 -3.10971 -1.01213 3.11345 -1.08221 1.01537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.003152 0.000659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.208431e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 15 13 4 6 9 10 5 13 19 7 11 12 8 20 21 8 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 37 16 38 39 17 40 41 18 42 43 44 45 46 1.4223 1.4793 1.2631 1.5819 1.5596 1.5537 1.5516 1.5856 1.5378 1.1114 1.5245 1.5629 1.5589 1.5171 1.109 1.1108 1.3573 1.0982 1.1064 1.1078 1.1051 1.1069 1.1025 1.1032 1.1057 1.1057 1.1067 1.1065 1.0994 1.1037 1.5259 1.1078 1.1058 1.1014 1.5307 1.1102 1.1113 1.5467 1.1069 1.1072 1.5438 1.1093 1.1095 1.1061 1.1061 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 8 4 4 4 6 6 9 3 3 3 5 5 13 4 4 4 7 7 11 3 3 3 8 8 20 5 5 8 1 1 6 3 3 3 23 23 24 3 3 3 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 2 2 4 13 13 13 35 35 36 1 1 1 16 16 38 15 15 15 17 17 40 16 16 16 18 18 42 17 17 17 44 44 45 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 6 9 10 9 10 10 5 13 19 13 19 19 7 11 12 11 12 12 8 20 21 20 21 21 8 22 22 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 14 14 35 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 44 45 46 45 46 46 116.7721 107.0479 109.0011 114.451 108.164 109.3974 108.61 115.0905 112.3274 104.5598 112.6515 104.859 106.296 108.9772 108.2733 115.0812 107.6028 109.6154 107.0247 112.4848 108.1994 109.6218 109.2894 110.5033 106.5388 125.3361 116.5123 118.1513 118.1941 117.7292 123.9277 110.154 111.6018 111.3122 107.6303 107.4672 108.513 109.3694 110.9089 111.5361 108.5323 107.6233 108.7685 111.4044 110.1151 111.2289 107.7535 108.8452 107.3444 108.7426 112.5715 111.5339 108.0259 108.1439 107.6751 122.6694 120.5021 116.8188 109.5692 110.8003 110.4754 106.6311 109.2126 110.0645 107.1269 110.4957 109.4793 110.4679 110.8616 108.411 112.2726 108.8923 108.7672 109.9846 109.9947 106.7648 112.4765 109.5197 109.454 109.4503 109.3933 106.3603 110.9982 110.9514 111.415 107.6145 107.8473 107.8517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 15 15 8 8 8 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 13 13 13 19 19 19 3 3 5 5 19 19 4 4 11 11 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 11 11 11 3 3 20 20 21 21 5 5 22 22 2 2 2 4 4 4 1 1 1 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 16 16 16 42 42 42 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 8 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 7 16 38 39 5 13 19 5 13 19 5 13 19 8 20 21 8 20 21 8 20 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 11 12 7 11 12 7 11 12 2 14 2 14 2 14 8 22 8 22 8 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 7 1 7 1 7 1 6 1 6 35 36 37 35 36 37 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 44 45 46 44 45 46 44 45 -42.1908 142.0698 -177.4314 62.1825 -57.1492 60.4125 -168.8938 -54.0545 177.185 -52.1213 62.718 -60.9892 69.7045 -175.4562 -47.5371 -168.3625 75.8306 -164.8608 74.3139 -41.493 77.0015 -43.8238 -159.6308 -170.7962 -51.3027 70.1001 -54.7367 64.7568 -173.8405 63.9028 -176.6037 -55.201 -168.0193 -48.3518 73.0504 71.8792 -168.4534 -47.0511 -45.9797 73.6877 -164.91 -39.916 -156.681 83.6507 -170.4532 72.7817 -46.8865 74.3777 -42.3873 -162.0556 -59.9387 118.9322 71.9834 -109.1457 -173.7172 5.1537 8.1484 -171.6469 125.3399 -54.4555 -118.6097 61.595 56.32 175.8151 -65.3124 -61.3287 58.1664 177.0389 -179.0704 -59.5753 59.2972 -177.3952 -57.7304 63.4344 -54.1675 65.4974 -173.3378 62.2487 -178.0865 -56.9216 -155.5313 19.9229 -35.3336 140.1206 81.5943 -102.9514 176.9814 1.5076 -3.2263 -178.7002 114.2011 -128.4139 -6.1657 -64.6958 52.6892 174.9374 -179.3715 58.5881 -57.4055 -58.9677 178.9919 62.9983 61.2315 -60.8089 -176.8024 -179.2299 58.8315 -57.4105 -57.813 -179.7516 64.0064 59.5055 -62.433 -178.6751 -59.7542 59.8529 -179.9638 62.2237 -178.1692 -57.9858 178.3919 -62.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,14,11,12,9,10,17,16,15,7,6,13,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:10.3,12.3,13.3,17.1/rA:46OO1CCCCC3C3CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s3;s3;s5;s5;s2s4;s13;s1;s15;s16;s17;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.239619 0.000000 3.762500 3.086768 0.000000 4.254855 2.393324 1.561749 0.000000 3.807683 3.068029 2.644565 1.567253 0.000000 2.423039 4.519322 1.552224 2.518356 3.026524 0.000000 2.384231 4.363390 2.912201 2.551670 1.519449 2.501433 0.000000 1.379996 4.901764 2.554107 2.879174 2.534851 1.500005 1.342198 0.000000 4.925089 3.606083 1.545791 2.546431 3.978906 2.505286 4.366332 3.859673 0.000000 4.206478 3.055651 1.542908 2.607117 3.254607 2.520963 3.452707 3.187853 2.489961 0.000000 4.680563 3.891468 3.904510 2.529302 1.547307 4.151410 2.470081 3.563800 4.998496 4.742822 0.000000 4.699748 2.804763 3.476402 2.605193 1.543546 4.117484 2.482733 3.566109 4.831052 3.421312 2.486352 0.000000 5.717246 1.230076 2.552428 1.506754 2.544343 3.881216 3.867233 4.339998 2.998189 3.141205 3.178633 2.919548 0.000000 6.760956 2.391482 3.631209 2.564045 3.632543 4.833522 4.962790 5.401870 3.577568 4.481057 3.718137 4.193515 1.504830 0.000000 1.413806 7.114183 4.592190 4.894698 4.479080 3.147813 3.127539 2.298748 5.557471 5.353351 4.961047 5.605624 6.400076 7.213410 0.000000 2.388818 8.527223 5.942255 6.372416 5.892428 4.445464 4.452185 3.631851 6.863108 6.527755 6.372544 6.881535 7.875582 8.727735 1.522153 0.000000 3.749713 9.606748 7.028397 7.329234 6.889439 5.527627 5.546837 4.819506 7.805753 7.807825 7.100674 8.011739 8.827819 9.495363 2.522180 1.526001 0.000000 4.906386 10.984433 8.353710 8.754150 8.277482 6.825328 6.870413 6.118215 9.120966 9.004068 8.537824 9.304147 10.259253 10.979054 3.872823 2.517914 1.520242 0.000000 4.408527 3.230336 2.127484 1.102424 2.150951 2.675767 2.928790 3.118573 2.677614 3.498059 2.524158 3.473370 2.091034 2.493762 4.734593 6.250439 7.008935 8.487265 0.000000 2.541522 5.194741 2.179650 3.474157 3.986434 1.098026 3.315866 2.133976 2.820294 2.638710 5.204734 4.881968 4.709608 5.707478 3.384612 4.402997 5.574257 6.716945 3.711637 0.000000 2.835977 5.059595 2.184255 2.858575 3.513314 1.098140 3.063046 2.113918 2.621706 3.458528 4.305873 4.829165 4.205568 4.847901 3.057396 4.389485 5.211050 6.574854 2.566787 1.757675 0.000000 2.603357 5.158511 3.985580 3.548418 2.236785 3.475759 1.088752 2.090776 5.453208 4.366247 2.768212 2.806980 4.753415 5.823975 3.216983 4.326880 5.390142 6.626173 3.886875 4.175863 3.991599 0.000000 5.014736 4.507911 2.192189 3.507599 4.809296 2.713222 4.938510 4.180539 1.096298 2.749313 5.926080 5.614291 4.039852 4.653348 5.673740 6.822154 7.790040 9.000418 3.654677 2.587659 2.845278 5.996964 0.000000 5.139126 4.137528 2.196061 2.750894 4.204992 2.787074 4.602898 4.102249 1.095784 3.464928 4.930717 5.294391 3.258932 3.433815 5.500225 6.843122 7.597144 8.963089 2.421789 3.264737 2.456679 5.675385 1.766787 0.000000 5.866100 3.129654 2.200047 2.864888 4.361242 3.479953 5.026461 4.720846 1.095281 2.725559 5.347241 4.968372 2.733434 3.196073 6.570905 7.899597 8.868464 10.193321 3.135711 3.791088 3.679249 6.100318 1.764947 1.771780 0.000000 4.392156 4.025499 2.181003 3.548122 4.251039 2.774188 4.204746 3.634767 2.679166 1.097387 5.736507 4.465720 4.109862 5.341272 5.555768 6.573528 7.880236 8.973483 4.298086 2.442092 3.674033 5.088200 2.478147 3.710740 2.983989 0.000000 5.250681 2.418030 2.206665 2.885908 3.641424 3.497130 4.195540 4.157191 2.785756 1.092726 5.043323 3.510006 2.856005 4.173176 6.380248 7.593005 8.858050 10.077725 3.846768 3.681270 4.334162 5.079820 3.162442 3.790721 2.570675 1.752739 0.000000 3.795588 3.412666 2.207505 2.932497 3.016099 2.762462 2.980638 2.891605 3.468858 1.092290 4.562892 2.911742 3.604509 5.057451 5.074015 6.163509 7.528342 8.669080 3.897358 2.891158 3.823256 3.710737 3.730952 4.349099 3.773319 1.748547 1.774833 0.000000 4.561953 4.553396 4.031000 2.774166 2.200075 4.030946 2.737497 3.541723 4.947634 5.142292 1.096551 3.464170 3.615693 3.885685 4.551004 5.982099 6.523856 8.005144 2.325750 5.114491 3.907227 3.096059 5.843792 4.659867 5.428252 6.041024 5.558251 5.086679 0.000000 4.860818 4.691310 4.764182 3.503245 2.198992 4.841076 2.711131 3.951596 5.980136 5.439067 1.096969 2.716172 4.149225 4.742906 5.098211 6.373952 7.073762 8.440407 3.577925 5.837841 5.057980 2.556983 6.855349 5.958795 6.358225 6.422325 5.775013 5.063130 1.766131 0.000000 5.700207 3.556277 4.325091 2.790084 2.198974 4.877047 3.443945 4.503805 5.230883 5.118562 1.095361 2.752098 2.890357 3.146664 6.010083 7.444995 8.148309 9.601329 2.787037 5.935084 5.009253 3.790146 6.250317 5.139154 5.373066 6.165375 5.198426 5.053020 1.770977 1.764500 0.000000 4.754573 3.869348 4.356460 3.550311 2.188436 4.721314 2.636819 3.847787 5.794610 4.242107 2.790436 1.097985 3.989821 5.189631 5.628260 6.769731 7.894210 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4.966192 3.457073 3.711160 3.771569 3.051345 2.511640 1.789691 1.778611 0.000000 6.856047 3.105953 3.691367 2.908677 4.223579 4.728813 5.307371 5.495911 3.212663 4.793115 4.319111 5.083914 2.165164 1.107791 7.307943 8.824606 9.637246 11.140242 2.595082 5.572690 4.513092 6.248363 4.233949 2.721868 2.969255 5.411807 4.601511 5.572236 4.162109 5.414845 3.966180 6.045679 5.441832 4.816430 0.000000 6.728769 3.194167 4.207864 2.838427 3.530566 5.098629 4.791304 5.378970 4.353918 5.251170 3.066392 4.341093 2.179309 1.105752 7.377056 8.812009 9.765082 11.193714 2.522072 6.112210 4.993065 5.518838 5.447790 3.971111 4.261617 6.120009 5.036425 5.745117 2.991103 4.073834 2.459663 5.113202 5.018782 3.954146 1.775124 0.000000 7.800722 2.555443 4.586534 3.543309 4.478933 5.853869 5.869039 6.385064 4.413041 5.283250 4.428127 4.845362 2.171916 1.101397 8.510006 9.982172 10.961085 12.416298 3.638388 6.704045 5.895523 6.684116 5.464863 4.262201 3.870384 6.040557 4.748161 5.962152 4.625337 5.404691 3.690474 5.771588 5.266946 4.207033 1.800915 1.808704 0.000000 2.138011 7.270657 4.227945 5.128439 5.289263 2.700268 4.104082 2.784823 4.850362 4.832556 6.212786 6.333581 6.580846 7.417042 1.110198 2.182677 2.805548 4.246486 4.975363 2.300531 2.647837 4.570475 4.562391 4.946951 5.914871 4.768276 5.917285 4.661782 5.896558 6.587856 7.160970 6.652576 6.158292 7.277986 7.153653 7.487042 8.451476 0.000000 2.126003 7.430004 4.670199 5.032390 4.946339 3.174699 3.719656 2.733111 5.418311 5.594404 5.440037 6.204612 6.538466 7.158162 1.111306 2.188515 2.830143 4.257445 4.613429 3.397074 2.829380 3.980800 5.454036 5.243874 6.485626 5.844731 6.582306 5.378452 4.912643 5.698461 6.453600 6.383324 6.340283 7.117071 6.960057 6.962283 8.247238 1.801906 0.000000 2.637540 8.992093 6.389159 6.756137 6.185006 4.938385 4.684712 3.975692 7.426663 6.859310 6.702705 7.061425 8.288976 9.130412 2.159974 1.106898 2.188053 2.803955 6.596604 4.899844 5.026334 4.398105 7.391919 7.482536 8.437827 7.083827 7.857689 6.271050 6.414540 6.574787 7.803791 6.886459 7.106728 8.111312 9.121525 8.894058 10.179439 3.089175 2.516918 0.000000 2.625880 8.841661 6.062418 6.809378 6.435685 4.639711 4.967354 3.991474 7.019503 6.241671 7.314340 7.145268 8.303813 9.317296 2.158587 1.107215 2.188418 2.817560 6.838008 4.214457 4.923041 4.904254 6.763826 7.274747 8.002266 6.220643 7.295549 5.651960 7.169404 7.325450 8.369203 7.102789 6.917897 8.223526 9.257275 9.290474 10.327528 2.523289 3.092236 1.777123 0.000000 4.134200 9.855371 6.802798 7.672436 7.722648 5.280007 6.401327 5.193900 7.282559 7.333874 8.481203 8.750956 9.137642 9.883662 2.793573 2.183891 1.109346 2.180483 7.411156 4.792666 5.065228 6.596634 6.841465 7.273458 8.357059 7.132049 8.432542 7.086246 8.051068 8.704932 9.492465 8.915080 8.586118 9.743606 9.545417 9.872910 10.941239 2.585168 3.174852 3.101705 2.537742 0.000000 4.132962 9.974459 7.078340 7.608357 7.502059 5.527045 6.173678 5.168943 7.655689 7.852281 7.946739 8.672291 9.106755 9.688398 2.781405 2.183142 1.109481 2.179847 7.170231 5.389175 5.144889 6.222360 7.443045 7.459240 8.755324 7.882201 8.909316 7.578177 7.372141 8.073334 8.984101 8.736038 8.729145 9.637696 9.392782 9.482049 10.782453 3.123589 2.598907 2.547003 3.101502 1.776224 0.000000 5.141719 11.404617 8.515922 9.289653 8.966116 7.022986 7.482761 6.503122 9.284227 8.766643 9.699869 9.743981 10.800432 11.704187 4.259904 2.833798 2.197878 1.106135 9.176752 6.530568 7.073031 7.335113 8.895949 9.418285 10.315971 8.619839 9.843209 8.236799 9.413958 9.656491 10.780316 9.646035 9.546059 10.821644 11.537154 11.625511 12.749451 4.474072 4.823400 3.160207 2.631031 2.547136 3.106728 0.000000 5.141182 11.507975 8.738231 9.236153 8.776039 7.210958 7.288363 6.483180 9.580201 9.206814 9.233887 9.673629 10.773739 11.538167 4.251628 2.833831 2.197243 1.106079 8.981623 6.981795 7.129573 6.999555 9.367730 9.561942 10.641879 9.253004 10.256625 8.666103 8.837101 9.088762 10.333202 9.480918 9.676210 10.726370 11.409477 11.293040 12.612028 4.806218 4.462738 2.616445 3.182130 3.106636 2.544159 1.785334 0.000000 5.939517 12.100457 9.135563 9.835921 9.643617 7.584409 8.212133 7.193932 9.728467 9.644648 10.206545 10.631829 11.348586 12.059248 4.751343 3.533764 2.202529 1.105329 9.526212 7.194925 7.370035 8.130079 9.346899 9.667504 10.811406 9.513434 10.736066 9.254427 9.735683 10.225832 11.276526 10.595682 10.550592 11.666814 11.776435 11.909855 13.140137 4.934284 4.952249 3.822111 3.831745 2.525719 2.526145 1.787378 1.787383 0.000000 0.8439686 0.1730566 0.1618617 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= 227 227 227 227 227 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 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= 13530 NPrTT= 66892 LenC2= 11924 LenP2D= 37713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.17D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 226 226 226 227 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -775.341436014979 -775.529967293496 -0.188531278517 -775.754327879507 -0.224360586011 -774.928933027497 0.825394852010 -775.761503027297 -0.832569999800 -775.853538297588 -0.092035270291 -775.854111330301 -0.000573032713 -775.854271044139 -0.000159713838 -775.854280009637 -0.000008965498 -775.854454323688 -0.000174314051 -775.854454653946 -0.000000330258 -775.854454643088 0.000000010858 -775.854454899831 -0.000000256744 -775.854454920275 -0.000000020444 -775.854454920812 -0.000000000537 -775.854454920894 -0.000000000082 -775.854454920934 -0.000000000040 -775.854454920932 0.000000000001 -775.854454921 18 7.728656470543e+02 -4.669642352691e+03 1.688865969575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.39952499e-01 -4.66592862e-02 1.39215426e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 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 1 1 1 1 1 -0.005233457 0.002620266 -0.029890423 0.031386595 0.002577766 -0.036174161 -0.002371961 0.008288751 -0.006049238 -0.012151172 -0.000232407 0.005684063 -0.003273682 -0.005578555 -0.006318350 0.006412455 -0.000037267 0.002440563 0.005133542 -0.002220371 0.001193554 0.028291113 0.008225991 -0.001266919 0.000710188 -0.003140056 0.001252896 -0.001340229 0.002125485 -0.003406957 -0.001145404 -0.000892844 0.003779269 0.001348633 -0.005937675 -0.006678769 -0.015613754 0.001170068 0.023774187 0.010324249 -0.000689907 -0.001821100 -0.030772054 -0.003359726 0.012868285 0.003333716 0.000817404 0.000450969 0.000028115 0.000854835 -0.002674224 -0.005399745 -0.000836582 0.002703478 -0.004810883 -0.000284763 0.004311957 -0.002267616 0.003562778 -0.003744795 -0.000642527 0.003713151 0.009001527 -0.001676271 -0.006724136 -0.002574173 -0.003091667 0.004458491 -0.002776057 -0.001778509 -0.000955523 0.007861272 0.006898870 0.000789211 -0.001187708 -0.003795812 0.006662437 0.000903927 0.006561818 -0.003533892 0.000556244 -0.002245693 -0.005928773 -0.003237814 -0.003786458 0.002055256 0.004982072 -0.001980945 -0.004090537 -0.003564525 0.007451118 -0.001617800 0.001426197 -0.006706935 -0.004496830 -0.000489852 0.002294366 0.004797800 -0.001758131 0.005506443 0.000647049 0.001325064 -0.004163831 0.004316428 0.007444697 -0.004674362 -0.004236950 0.007497425 0.006184871 -0.000133367 0.000113271 0.001523608 0.005057669 0.009341796 0.002495383 -0.008002522 0.004584849 -0.000236503 -0.005168649 -0.004424380 -0.000490326 0.006672396 -0.001444875 0.002693948 0.004095337 0.006748760 0.002092870 -0.007060551 0.003758020 -0.001875488 0.006270645 -0.002830899 -0.002390471 -0.003756348 -0.005651787 -0.006756147 -0.000863180 0.003960795 0.036174161 0.007809427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.871704311743 -775.871717049007 -0.000012737263 -775.871717046025 0.000000002981 -775.871717065469 -0.000000019444 -775.871717069044 -0.000000003575 -775.871717070015 -0.000000000970 -775.871717070093 -0.000000000079 -775.871717070060 0.000000000033 -775.871717070 8 7.717449594153e+02 -4.624114991031e+03 1.666850945903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768413 -18.752049 -9.986762 -9.944133 -9.943858 -9.923063 -9.922559 -9.908758 -9.902142 -9.898242 -9.897014 -9.891783 -9.885780 -9.884160 -9.883969 -9.881234 -9.870304 -9.869045 -0.947188 -0.941193 -0.774258 -0.724062 -0.722778 -0.693064 -0.673952 -0.645752 -0.623450 -0.615776 -0.613608 -0.604663 -0.567664 -0.522104 -0.520994 -0.501376 -0.476526 -0.447701 -0.437362 -0.433177 -0.427208 -0.416231 -0.397216 -0.391190 -0.388438 -0.382499 -0.379952 -0.375805 -0.365793 -0.361878 -0.351424 -0.349417 -0.342828 -0.338301 -0.330301 -0.327534 -0.323671 -0.316299 -0.309832 -0.309365 -0.304775 -0.298053 -0.293809 -0.291098 -0.290059 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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 1.13235 0.85936 0.94196 0.92265 0.96973 1.29330 1.15965 0.19454 0.43289 0.38346 1.13253 0.85913 0.97508 0.87212 1.25868 0.95426 1.15459 0.36770 0.34768 0.29437 1.17442 0.81391 0.72227 0.52911 0.83635 0.84135 0.86820 -0.01106 -0.01034 -0.07174 1.17434 0.81391 0.71695 0.67926 0.85584 0.86116 0.90063 0.02344 0.03126 0.11739 1.17441 0.81393 0.72595 0.53420 0.86031 0.83877 0.85623 0.02842 -0.03262 -0.04189 1.17427 0.81404 0.72133 0.68472 0.87894 0.88312 0.91586 0.10890 0.16177 0.21687 1.17435 0.81399 0.73786 0.55219 0.88559 0.90728 0.82386 0.05503 0.18242 0.27704 1.17449 0.81399 0.76657 0.33333 0.76242 0.91953 0.82702 -0.07449 0.00482 0.17038 1.17426 0.81422 0.72268 0.73335 0.92144 0.88848 0.89364 0.24064 0.18921 0.20744 1.17423 0.81423 0.72035 0.72899 0.94261 0.91253 0.86002 0.26474 0.21509 0.14367 1.17429 0.81420 0.72515 0.71375 0.91417 0.88096 0.89879 0.22651 0.18141 0.21562 1.17425 0.81422 0.72358 0.71886 0.91257 0.92493 0.86843 0.19432 0.23173 0.16495 1.17471 0.81374 0.79331 0.39612 0.91064 0.64751 0.86572 0.06818 0.16307 0.01076 1.17422 0.81421 0.72698 0.72659 0.93069 0.91728 0.88465 0.24405 0.21409 0.18302 1.17443 0.81413 0.74497 0.62231 0.81800 0.91472 0.84388 0.03588 0.15107 0.13537 1.17428 0.81421 0.72569 0.61386 0.84876 0.91876 0.89775 0.03893 0.18876 0.15497 1.17430 0.81432 0.72399 0.60618 0.85368 0.90644 0.89079 0.05164 0.16865 0.15279 1.17426 0.81437 0.72521 0.68467 0.87252 0.91606 0.91155 0.14756 0.22509 0.21588 0.51587 0.29094 0.51068 0.26251 0.51217 0.26646 0.51169 0.24582 0.51090 0.27233 0.51203 0.28477 0.51120 0.24577 0.51175 0.28874 0.50684 0.22444 0.51234 0.25681 0.51142 0.27083 0.51104 0.26980 0.51258 0.27172 0.51137 0.28584 0.51489 0.23232 0.51135 0.25562 0.50373 0.25072 0.50604 0.24753 0.50631 0.23906 0.51712 0.29591 0.51524 0.29298 0.51180 0.27995 0.51108 0.28210 0.51389 0.29369 0.51376 0.29498 0.51065 0.27656 0.51065 0.27697 0.51124 0.27256 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 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 H H H H H -0.289907 -0.216138 0.307535 -0.174195 0.242294 -0.559815 -0.409594 0.301946 -0.785358 -0.776457 -0.744851 -0.727842 0.156239 -0.815771 -0.254781 -0.375974 -0.342786 -0.687157 0.193184 0.226811 0.221365 0.242487 0.216778 0.203200 0.243029 0.199509 0.268715 0.230844 0.217751 0.219161 0.215696 0.202793 0.252787 0.233030 0.245549 0.246432 0.254626 0.186970 0.191779 0.208249 0.206822 0.192417 0.191265 0.212783 0.212384 0.216195 0.00000 -8.25305114e-01 1.76289574e-01 1.34731671e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0977 0.4481 3.4245 4.0409 -118.5628 -109.7671 -112.3788 -5.7420 5.2867 0.4130 -4.9932 3.8025 1.1907 -5.7420 5.2867 0.4130 -68.5958 7.3756 -14.2876 5.4193 -5.2774 38.0444 11.5191 3.2745 -11.3330 4.1638 -7748.6454 -1265.2965 -754.4974 36.7260 109.0759 120.2256 -49.5708 -6.7374 -59.5419 -1468.1100 -1375.3539 -344.2626 -20.6632 -4.2788 37.5728 0 -775.8717171 5.906E-9 8.605E-6 -3.712343,2.8270667,0.8852763,-4.2690149,3.930503,0.3070537 C01 [X(C16H28O2)] -0.8253051 0.1762896 1.3473167 @ 0.000011075 -0.000011234 0.000019005 -0.000002768 -0.000005128 0.000015306 0.000019729 -0.000009887 0.000001213 -0.000022479 0.000027418 -0.000005234 0.000019139 -0.000025646 0.000002640 -0.000014923 0.000013825 0.000006621 0.000003503 0.000006098 -0.000003857 -0.000009727 0.000009043 -0.000018359 -0.000001810 0.000017731 0.000000459 -0.000008915 0.000002042 -0.000010144 0.000014402 0.000000411 -0.000009253 0.000014698 -0.000005257 0.000010445 0.000001756 -0.000000890 -0.000015822 0.000008270 -0.000007343 0.000017382 0.000009434 -0.000011851 -0.000030637 -0.000013945 0.000011396 0.000001996 -0.000000129 -0.000016257 -0.000005371 0.000000836 0.000005145 -0.000003512 -0.000006553 -0.000010201 0.000004653 -0.000001978 0.000004272 0.000001160 0.000004311 -0.000009070 -0.000001034 -0.000003937 -0.000003801 0.000002282 -0.000000304 -0.000005031 0.000001988 -0.000001952 0.000000374 0.000005389 0.000002075 -0.000000124 0.000007056 -0.000000106 0.000002492 0.000008009 0.000001304 -0.000007491 0.000011215 0.000003449 0.000008567 0.000008733 -0.000003066 -0.000003742 0.000000564 0.000000422 0.000005942 0.000002981 -0.000002744 0.000003114 -0.000002545 -0.000002936 0.000001921 -0.000001991 -0.000010417 0.000002392 0.000001681 -0.000000811 0.000003167 0.000002245 -0.000007287 0.000001092 0.000004578 -0.000002296 0.000001762 -0.000003603 0.000001157 0.000001226 0.000003979 0.000003642 -0.000001626 0.000006086 -0.000005221 0.000002595 0.000001544 0.000013302 -0.000002669 -0.000004742 -0.000000611 0.000003454 -0.000003676 0.000000159 0.000005250 -0.000000804 -0.000004924 0.000002733 -0.000008286 -0.000001319 -0.000001122 -0.000007709 0.000002229 -0.000001903 -0.000006869 -0.000003735 -0.000003188 -0.000005764 224.1699999999999 AuxInfo=1/0/N:18,14,11,12,9,10,17,16,15,7,6,13,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:10.3,12.3,13.3,17.1/rA:46OO1CCCCC3C3CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s3;s3;s5;s5;s2s4;s13;s1;s15;s16;s17;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000086028 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,14,11,12,9,10,17,16,15,7,6,13,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:10.3,12.3,13.3,17.1/rA:46OO1CCCCC3C3CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s3;s3;s5;s5;s2s4;s13;s1;s15;s16;s17;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8246.inp" -scrdir="/scratch/" chk=000086028-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086028 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 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 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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| 0.000480 0.000093 0.078741 0.025492 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.327332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1409.6473588545 236 544 236 70 70 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 0 224.1699999999999 AuxInfo=1/0/N:18,14,11,12,9,10,17,16,15,7,6,13,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:10.3,12.3,13.3,17.1/rA:46OO1CCCCC3C3CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s3;s3;s5;s5;s2s4;s13;s1;s15;s16;s17;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.406811 0.000000 3.833533 3.109449 0.000000 4.280037 2.461122 1.581931 0.000000 3.830592 3.212413 2.672805 1.585592 0.000000 2.522609 4.582306 1.559643 2.526191 3.086009 0.000000 2.379463 4.523616 2.921803 2.531841 1.524471 2.538226 0.000000 1.422319 5.027827 2.558105 2.858085 2.561220 1.517106 1.357319 0.000000 5.037347 3.478954 1.553739 2.552866 4.006595 2.521398 4.382401 3.876363 0.000000 4.258535 3.148031 1.551635 2.634776 3.237243 2.539193 3.447377 3.199062 2.521980 0.000000 4.730447 3.976461 3.962695 2.551613 1.562885 4.251496 2.491523 3.618540 5.058907 4.746176 0.000000 4.702967 3.048286 3.479783 2.653285 1.558914 4.156418 2.519888 3.600625 4.828181 3.353454 2.509880 0.000000 5.792507 1.263084 2.591457 1.537792 2.599427 3.910474 3.908384 4.371529 2.958909 3.242180 3.176035 3.053958 0.000000 6.797294 2.424926 3.730536 2.609700 3.653849 4.871967 4.947036 5.394144 3.657357 4.648731 3.645585 4.309653 1.525899 0.000000 1.479342 7.367306 4.503050 5.106321 4.964132 2.964104 3.618117 2.471234 5.363403 5.146780 5.723804 6.027324 6.628269 7.453336 0.000000 2.421818 8.741437 5.930768 6.532523 6.194453 4.420145 4.730679 3.751367 6.833030 6.379958 6.896274 7.106429 8.061579 8.930966 1.530702 0.000000 3.822216 9.902678 6.955712 7.634589 7.481619 5.400442 6.081608 5.014419 7.612606 7.524549 8.107518 8.510216 9.147577 9.886053 2.555347 1.546656 0.000000 4.990527 11.270527 8.368780 9.034036 8.740260 6.827792 7.274993 6.306055 9.092144 8.811384 9.336417 9.660563 10.559777 11.344790 3.932500 2.569264 1.543794 0.000000 4.343147 3.306289 2.149805 1.111395 2.157107 2.621671 2.828027 2.999975 2.733174 3.528362 2.563992 3.527252 2.135215 2.557477 4.918613 6.390741 7.350200 8.795766 0.000000 2.656398 5.239358 2.177790 3.483449 4.020949 1.108995 3.338923 2.154773 2.856964 2.624864 5.292001 4.871693 4.744711 5.778331 2.891175 4.189650 5.086139 6.464200 3.683464 0.000000 2.986539 5.087799 2.197679 2.889676 3.637464 1.110763 3.157780 2.171609 2.608094 3.478545 4.492558 4.928949 4.213231 4.854382 2.961500 4.485501 5.216931 6.726245 2.540466 1.779040 0.000000 2.554606 5.361475 4.005621 3.540097 2.241602 3.517086 1.098215 2.110676 5.479168 4.371301 2.769431 2.861952 4.811990 5.802733 3.865243 4.684747 6.111632 7.139724 3.788682 4.203486 4.091696 0.000000 5.133654 4.413880 2.196077 3.519306 4.841962 2.712844 4.958971 4.196671 1.106385 2.793352 5.994723 5.612535 4.028371 4.748599 5.273941 6.661405 7.316051 8.768714 3.688600 2.611279 2.789775 6.027718 0.000000 5.270363 3.967942 2.215591 2.739624 4.242078 2.819016 4.623919 4.125045 1.107848 3.504720 5.003518 5.309899 3.154778 3.414066 5.410697 6.923904 7.575033 9.099712 2.463416 3.337930 2.461983 5.703905 1.787143 0.000000 5.967468 2.933608 2.209860 2.889973 4.378480 3.500164 5.037633 4.737500 1.105106 2.738526 5.393964 4.944425 2.705378 3.354592 6.411884 7.869032 8.693793 10.160008 3.249150 3.815325 3.683740 6.121215 1.783072 1.796124 0.000000 4.612933 3.996057 2.184472 3.567782 4.288283 2.869947 4.308164 3.772763 2.636621 1.106861 5.790157 4.437031 4.131804 5.435475 5.292039 6.455724 7.474077 8.738751 4.322932 2.532382 3.730926 5.215542 2.455388 3.700317 2.867275 0.000000 5.233711 2.385835 2.200936 2.814717 3.446874 3.501509 4.050491 4.088679 2.887078 1.102506 4.858059 3.221542 2.875425 4.316622 6.192983 7.434560 8.606969 9.891480 3.831407 3.701198 4.352200 4.931765 3.329147 3.869463 2.671526 1.793430 0.000000 3.712002 3.726256 2.209379 3.014057 3.054521 2.698827 2.966860 2.832275 3.486210 1.103200 4.616878 2.955599 3.829515 5.298496 4.811506 5.887941 7.166826 8.346518 3.927113 2.743101 3.781099 3.708323 3.721606 4.372568 3.810927 1.783699 1.793107 0.000000 4.648387 4.577596 4.101108 2.770705 2.219578 4.150237 2.761935 3.608219 5.022168 5.170478 1.105707 3.495762 3.551227 3.717711 5.392697 6.601701 7.667801 8.938957 2.317417 5.240357 4.118716 3.095596 5.931073 4.743306 5.490458 6.127413 5.420495 5.140598 0.000000 4.861832 4.828958 4.806168 3.523925 2.203120 4.920978 2.716234 3.986844 6.031473 5.419278 1.105686 2.736842 4.180337 4.699113 5.946213 6.931656 8.209122 9.310748 3.597541 5.898048 5.232889 2.535147 6.910915 6.028291 6.397571 6.469535 5.557749 5.085646 1.786254 0.000000 5.763355 3.599204 4.395566 2.844150 2.218131 4.989102 3.471137 4.566564 5.305950 5.117853 1.106735 2.751819 2.890563 3.106438 6.749177 7.968536 9.162375 10.419217 2.920663 6.030224 5.210799 3.798267 6.332782 5.233753 5.430818 6.185845 5.000164 5.124039 1.799446 1.782418 0.000000 4.783454 4.116755 4.393535 3.585679 2.182441 4.801498 2.699046 3.924888 5.821515 4.234131 2.738516 1.106497 4.096346 5.242072 6.187568 7.086910 8.553348 9.581054 4.320619 5.484314 5.575353 2.588818 6.559432 6.266570 6.015085 5.271396 4.198389 3.619380 3.753766 2.499317 3.101363 0.000000 4.648419 3.049514 3.253736 2.928260 2.225859 4.005292 2.845490 3.617560 4.604601 2.658327 3.498899 1.099359 3.329162 4.770631 5.987549 7.030628 8.443611 9.572910 3.951883 4.502480 4.936274 3.283440 5.239668 5.289618 4.677069 3.666014 2.491531 2.137469 4.389308 3.770096 3.770890 1.784874 0.000000 5.743037 2.566049 3.990659 2.957518 2.216155 4.926385 3.489153 4.558911 5.117654 3.884058 2.734352 1.103669 2.784351 3.889935 7.015054 8.153414 9.525891 10.712773 3.814353 5.683631 5.611150 3.853256 6.003081 5.557985 5.018578 4.966192 3.457073 3.711160 3.771568 3.051345 2.511640 1.789692 1.778610 0.000000 6.856047 3.105953 3.691368 2.908677 4.223578 4.728813 5.307371 5.495911 3.212663 4.793115 4.319111 5.083914 2.165164 1.107791 7.307943 8.824606 9.637246 11.140241 2.595082 5.572690 4.513092 6.248363 4.233949 2.721868 2.969255 5.411807 4.601511 5.572236 4.162109 5.414845 3.966179 6.045679 5.441831 4.816430 0.000000 6.728769 3.194167 4.207865 2.838427 3.530566 5.098629 4.791303 5.378970 4.353918 5.251170 3.066392 4.341093 2.179309 1.105752 7.377056 8.812009 9.765082 11.193713 2.522073 6.112210 4.993065 5.518838 5.447789 3.971111 4.261617 6.120009 5.036425 5.745117 2.991102 4.073834 2.459662 5.113203 5.018781 3.954146 1.775124 0.000000 7.800722 2.555444 4.586534 3.543309 4.478933 5.853870 5.869039 6.385063 4.413042 5.283250 4.428126 4.845362 2.171917 1.101397 8.510007 9.982172 10.961084 12.416298 3.638388 6.704045 5.895524 6.684116 5.464863 4.262201 3.870384 6.040557 4.748161 5.962152 4.625336 5.404691 3.690474 5.771588 5.266946 4.207033 1.800915 1.808704 0.000000 2.138011 7.270657 4.227944 5.128439 5.289263 2.700267 4.104082 2.784822 4.850362 4.832555 6.212786 6.333580 6.580845 7.417042 1.110197 2.182677 2.805548 4.246486 4.975363 2.300531 2.647837 4.570475 4.562391 4.946951 5.914870 4.768276 5.917284 4.661782 5.896557 6.587855 7.160969 6.652575 6.158292 7.277985 7.153653 7.487041 8.451476 0.000000 2.126004 7.430005 4.670199 5.032390 4.946339 3.174699 3.719656 2.733111 5.418311 5.594403 5.440037 6.204612 6.538465 7.158162 1.111305 2.188516 2.830143 4.257445 4.613429 3.397074 2.829379 3.980800 5.454036 5.243874 6.485625 5.844731 6.582305 5.378452 4.912644 5.698461 6.453600 6.383324 6.340283 7.117071 6.960057 6.962282 8.247238 1.801906 0.000000 2.637540 8.992094 6.389158 6.756137 6.185006 4.938385 4.684713 3.975692 7.426663 6.859310 6.702706 7.061425 8.288976 9.130413 2.159974 1.106898 2.188052 2.803954 6.596604 4.899844 5.026334 4.398106 7.391919 7.482536 8.437827 7.083828 7.857689 6.271051 6.414541 6.574787 7.803792 6.886459 7.106728 8.111312 9.121525 8.894059 10.179439 3.089175 2.516919 0.000000 2.625881 8.841661 6.062418 6.809378 6.435685 4.639711 4.967354 3.991474 7.019504 6.241671 7.314340 7.145268 8.303812 9.317296 2.158587 1.107215 2.188418 2.817560 6.838008 4.214457 4.923041 4.904254 6.763826 7.274748 8.002265 6.220643 7.295549 5.651960 7.169404 7.325450 8.369204 7.102789 6.917898 8.223526 9.257275 9.290473 10.327528 2.523289 3.092236 1.777123 0.000000 4.134200 9.855371 6.802797 7.672436 7.722648 5.280006 6.401327 5.193900 7.282560 7.333873 8.481203 8.750955 9.137641 9.883662 2.793572 2.183891 1.109346 2.180484 7.411156 4.792666 5.065228 6.596634 6.841465 7.273458 8.357059 7.132049 8.432542 7.086246 8.051068 8.704931 9.492465 8.915080 8.586118 9.743606 9.545417 9.872909 10.941238 2.585168 3.174852 3.101705 2.537743 0.000000 4.132962 9.974459 7.078339 7.608357 7.502059 5.527045 6.173678 5.168943 7.655689 7.852281 7.946739 8.672291 9.106754 9.688398 2.781404 2.183142 1.109481 2.179847 7.170231 5.389175 5.144889 6.222360 7.443045 7.459240 8.755324 7.882202 8.909316 7.578177 7.372141 8.073333 8.984101 8.736038 8.729145 9.637695 9.392782 9.482049 10.782453 3.123590 2.598907 2.547002 3.101502 1.776224 0.000000 5.141719 11.404617 8.515922 9.289653 8.966116 7.022986 7.482761 6.503122 9.284227 8.766643 9.699869 9.743981 10.800431 11.704187 4.259904 2.833798 2.197878 1.106135 9.176751 6.530568 7.073030 7.335113 8.895949 9.418285 10.315970 8.619839 9.843209 8.236799 9.413958 9.656491 10.780316 9.646034 9.546059 10.821644 11.537154 11.625510 12.749450 4.474072 4.823400 3.160207 2.631030 2.547137 3.106728 0.000000 5.141182 11.507975 8.738230 9.236153 8.776039 7.210958 7.288364 6.483181 9.580202 9.206814 9.233888 9.673629 10.773738 11.538167 4.251628 2.833831 2.197243 1.106078 8.981623 6.981795 7.129573 6.999555 9.367730 9.561943 10.641878 9.253004 10.256625 8.666104 8.837102 9.088762 10.333203 9.480918 9.676211 10.726371 11.409478 11.293040 12.612028 4.806218 4.462738 2.616445 3.182130 3.106636 2.544159 1.785334 0.000000 5.939517 12.100457 9.135563 9.835921 9.643617 7.584409 8.212134 7.193932 9.728467 9.644648 10.206546 10.631828 11.348585 12.059249 4.751342 3.533765 2.202529 1.105329 9.526212 7.194925 7.370034 8.130079 9.346898 9.667504 10.811406 9.513434 10.736066 9.254427 9.735683 10.225832 11.276526 10.595682 10.550592 11.666814 11.776434 11.909855 13.140137 4.934284 4.952249 3.822110 3.831745 2.525719 2.526145 1.787378 1.787383 0.000000 C16H28O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,14,11,12,9,10,17,16,15,7,6,13,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:10.3,12.3,13.3,17.1/rA:46OO1CCCCC3C3CCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s3;s3;s5;s5;s2s4;s13;s1;s15;s16;s17;s4;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8439685 0.1730566 0.1618617 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= 13530 NPrTT= 66892 LenC2= 11924 LenP2D= 37713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.17D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 227 227 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -775.379633074968 -775.557669658473 -0.178036583505 -775.741219334389 -0.183549675916 -774.590780559272 1.150438775117 -775.736296672243 -1.145516112972 -775.871167323850 -0.134870651606 -775.871300174033 -0.000132850183 -775.871601204638 -0.000301030605 -775.871615255535 -0.000014050896 -775.871675173342 -0.000059917807 -775.871675042478 0.000000130864 -775.871675564644 -0.000000522167 -775.871675738898 -0.000000174253 -775.871675776107 -0.000000037209 -775.871675779389 -0.000000003282 -775.871675779589 -0.000000000199 -775.871675779609 -0.000000000021 -775.871675779565 0.000000000045 -775.871675780 18 7.717451179839e+02 -4.624115202301e+03 1.666851049683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731797. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.16D+02 7.07D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 6.25D+01 1.94D+00. 138 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.06D-01 2.75D-02. 137 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.57D-05 3.21D-04. 57 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.24D-09 2.99D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 7.56D-14 4.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 611 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.230 9.045 168.302 -1.797 1.451 150.804 315.586 24.870 283.796 10.979 2.856 269.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4005.100S 2017-06-14T01:02:39.000+02:00 -18.76842 -18.75204 -9.98675 -9.94414 -9.94386 -9.92306 -9.92255 -9.90873 -9.90214 -9.89824 -9.89701 -9.89178 -9.88578 -9.88416 -9.88397 -9.88124 -9.87030 -9.86906 -0.94718 -0.94120 -0.77425 -0.72406 -0.72277 -0.69306 -0.67395 -0.64575 -0.62344 -0.61578 -0.61360 -0.60467 -0.56766 -0.52211 -0.52099 -0.50137 -0.47653 -0.44770 -0.43736 -0.43317 -0.42721 -0.41622 -0.39721 -0.39119 -0.38844 -0.38250 -0.37995 -0.37581 -0.36579 -0.36188 -0.35143 -0.34942 -0.34283 -0.33830 -0.33030 -0.32754 -0.32367 -0.31630 -0.30983 -0.30937 -0.30477 -0.29805 -0.29381 -0.29110 -0.29006 -0.28317 -0.27518 -0.26733 -0.26306 -0.23709 -0.19300 -0.17781 -0.06524 -0.00193 0.05587 0.06168 0.07999 0.08904 0.09066 0.09797 0.10113 0.11356 0.11566 0.11694 0.12085 0.12501 0.13191 0.13326 0.13907 0.14102 0.14437 0.14753 0.15379 0.15519 0.15895 0.16463 0.16900 0.17061 0.17605 0.17784 0.18226 0.18303 0.19457 0.19565 0.19747 0.20065 0.20523 0.21281 0.21460 0.21937 0.22585 0.23365 0.23433 0.24103 0.24435 0.24936 0.25260 0.26762 0.27159 0.27215 0.27498 0.28497 0.28719 0.29562 0.30199 0.30503 0.31363 0.32101 0.32293 0.32406 0.33836 0.34636 0.35017 0.35884 0.36337 0.37609 0.38553 0.39441 0.39828 0.40218 0.41186 0.41751 0.42590 0.42801 0.44149 0.44804 0.45268 0.47158 0.47266 0.48263 0.48929 0.50333 0.50819 0.51978 0.52629 0.52875 0.54617 0.56411 0.58721 0.61423 0.62042 0.62905 0.63415 0.64276 0.67047 0.69132 0.72101 0.76003 0.79865 0.80534 0.82251 0.84066 0.85377 0.86731 0.89398 0.90310 0.91480 0.93325 0.94151 0.94925 0.96213 0.97885 0.99086 0.99935 1.00129 1.01868 1.02304 1.04994 1.05392 1.06428 1.06848 1.07963 1.08582 1.09578 1.09651 1.11983 1.12481 1.13391 1.14528 1.15118 1.16402 1.17430 1.18215 1.19854 1.20536 1.20999 1.23238 1.24061 1.26028 1.26466 1.30706 1.31982 1.34393 1.36985 1.40031 1.43985 1.48571 1.52864 1.75935 1.79931 22.39679 22.49541 22.50838 22.56443 22.57766 22.59019 22.62427 22.63789 22.64983 22.66179 22.66612 22.67548 22.69285 22.70966 22.72469 22.76953 41.57094 41.58336 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 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 H H H H H -0.289896 -0.216229 0.307172 -0.173175 0.241908 -0.559737 -0.409727 0.301947 -0.785343 -0.776519 -0.744731 -0.727783 0.156154 -0.815760 -0.254771 -0.376009 -0.342750 -0.687182 0.193045 0.226791 0.221404 0.242462 0.216743 0.203214 0.243059 0.199523 0.268749 0.230843 0.217736 0.219131 0.215669 0.202776 0.252790 0.232993 0.245567 0.246436 0.254628 0.186965 0.191789 0.208251 0.206820 0.192413 0.191257 0.212788 0.212391 0.216197 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 O O C C C C C C C C C C C C C C C C -0.289896 -0.216229 0.307172 0.019870 0.241908 -0.111542 -0.167264 0.301947 -0.122327 -0.077404 -0.092195 -0.039225 0.156154 -0.069128 0.123984 0.039062 0.040919 -0.045806 0.00000 -8.26263610e-01 -4.29072139e-01 -1.28833680e+00 2.21230333e+02 9.04492894e+00 1.68301593e+02 -1.79746076e+00 1.45057008e+00 1.50803900e+02 -9.1718 -6.4369 -0.0002 0.0007 0.0009 8.5891 27.0367 44.1254 47.7676 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 26.8290 44.0382 47.6010 62.7306 75.2980 99.9522 109.5943 118.2900 139.6987 141.4754 162.6550 179.5878 192.8474 212.6511 230.8516 237.7525 251.1142 256.0594 271.3725 283.5614 291.1202 308.4848 318.5922 335.3200 342.1471 386.7059 404.7125 430.2732 456.6190 464.9270 483.0130 499.2937 514.1668 577.3616 593.9615 639.4603 743.5585 774.6210 789.9325 810.9929 847.2756 851.1947 885.3864 897.2222 905.8855 917.1571 925.3078 936.7276 937.4090 943.7278 951.4737 969.4322 976.8428 991.9177 1004.3572 1021.5315 1036.5743 1039.1229 1083.5618 1096.8599 1103.8261 1125.5602 1140.1331 1143.1181 1159.9309 1181.1956 1204.1901 1211.4304 1214.0264 1239.2872 1258.9680 1272.4688 1277.4947 1284.7483 1289.5124 1316.8819 1336.9122 1346.3861 1348.0554 1363.0570 1374.1849 1377.1594 1377.9284 1393.0252 1393.8114 1398.7607 1441.8318 1449.7980 1450.1428 1459.8539 1462.0904 1469.2438 1471.7102 1472.6022 1473.7197 1478.8966 1480.5724 1482.2719 1483.4538 1489.3462 1491.0912 1507.5837 1620.1669 1690.6116 2937.6623 2948.9301 2960.7871 2963.4764 2965.4169 2967.3778 2975.6370 2977.4211 2981.5127 2989.6520 2994.3220 2995.1564 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