Gaussian 09 GINC-KIMIK2072 CBGUSER 000049445 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:21,18,19,20,22,17,9,10,15,16,5,13,8,6,12,11,14,7,4,3,2,1/E:(2,3)(7,8)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOO1NCC3C3C3CCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s1;s12;s3s8s13;s8;s11s15;s12;s9;s10;s13;s17;s2;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11173.inp" -scrdir="/scratch/" chk=000049445.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049445 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 12 11 22 14 5 9 10 6 23 24 7 11 8 14 15 18 25 26 19 27 28 16 13 17 14 20 16 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.3679 1.3879 1.3628 1.426 1.2247 1.4623 1.4625 1.4624 1.4957 1.0961 1.0967 1.3956 1.3949 1.3899 1.4692 1.3977 1.5193 1.0979 1.0949 1.5192 1.0973 1.0945 1.395 1.3488 1.5017 1.4917 1.5007 1.3954 1.0864 1.0867 1.5154 1.0976 1.0954 1.0955 1.0944 1.0961 1.0957 1.0942 1.096 1.095 1.0926 1.0955 1.0948 1.0954 1.095 1.0934 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 5 5 9 4 4 4 6 6 23 5 5 7 1 1 6 7 7 14 4 4 4 18 18 25 4 4 4 19 19 27 2 2 6 1 1 13 12 12 14 3 3 8 8 8 16 11 11 15 12 12 12 21 21 31 9 9 9 33 33 34 10 10 10 36 36 37 13 13 13 39 39 40 17 17 17 42 42 43 2 2 2 45 45 46 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 22 9 10 10 6 23 24 23 24 24 7 11 11 6 8 8 14 15 15 18 25 26 25 26 26 19 27 28 27 28 28 6 16 16 13 17 17 14 20 20 8 13 13 16 29 29 15 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.0931 117.0137 110.4607 110.461 110.4584 112.2369 111.5959 109.337 104.7887 111.9487 106.7498 120.3779 119.7495 119.8726 117.2131 122.7607 120.0261 118.7991 120.3221 120.8788 111.1841 111.5838 111.6181 109.12 106.1757 106.9176 111.1884 112.0871 110.8451 109.8191 105.083 107.5252 120.8122 119.1341 120.0537 124.299 111.4471 124.2454 118.2157 126.2085 115.5664 120.9717 122.1997 116.8285 119.6025 121.3567 119.0408 120.123 120.3525 119.5245 111.6155 109.4328 111.2382 109.2442 109.909 105.1861 111.7977 112.6403 109.4147 109.2082 107.1769 106.3145 111.7674 112.5193 109.5479 109.0059 107.2805 106.4518 110.1563 113.3523 110.3168 107.7375 108.3851 106.7089 110.1776 111.2481 111.5661 107.8094 107.8285 108.0644 108.2449 110.3106 111.0186 108.6228 108.6105 109.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 22 22 11 11 11 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 23 23 24 24 5 5 11 11 5 5 7 7 1 1 6 6 7 7 15 15 7 7 14 14 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 6 6 1 1 17 17 1 1 1 13 13 13 12 12 20 20 12 12 12 14 14 14 8 8 29 29 12 12 12 31 31 31 32 32 32 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 7 7 12 12 11 11 22 22 22 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 6 8 13 17 6 16 45 46 47 6 23 24 6 23 24 18 25 26 18 25 26 19 27 28 19 27 28 7 11 7 11 7 11 1 8 1 8 2 16 2 16 14 15 14 15 3 13 3 13 16 29 16 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 30 15 30 14 20 14 20 21 31 32 21 31 32 3 8 3 8 39 40 41 39 40 41 11 30 11 30 42 43 44 42 43 44 42 43 44 -179.7461 0.3677 -0.0402 -179.0174 89.9979 -90.0152 -176.4956 64.7835 -57.3755 -59.9947 -177.28 64.8548 177.499 60.2137 -57.6515 179.9984 -57.9224 61.6413 -57.4938 64.5854 -175.8509 -60.0029 63.3461 -176.5051 177.4894 -59.1616 60.9872 -45.0013 135.0008 76.2765 -103.7214 -168.3987 11.6034 0.0728 179.9623 -179.9293 -0.0398 0.0053 -179.9815 -179.9926 0.0206 -0.122 179.9072 179.9949 0.0241 179.4762 -0.4038 -0.5532 179.5669 0.0109 179.9927 -179.9593 0.0224 -47.9623 75.4545 -166.5297 -171.4604 -48.0436 69.9722 73.6268 -162.9564 -44.9407 -47.5995 75.4368 -166.3634 -172.2366 -49.2002 68.9996 72.3826 -164.581 -46.3812 -179.9726 -0.0379 0.0145 179.9492 -0.4945 178.3418 178.3539 -2.8097 -91.0224 30.0244 145.8181 89.9997 -148.9535 -33.1598 -179.1822 0.6962 1.8587 -178.2629 114.5289 -6.266 -125.8561 -66.6078 172.5973 53.0072 -0.0302 -179.9654 179.9877 0.0524 178.9682 59.4626 -61.2968 57.8118 -61.6938 177.5467 -57.1195 -176.6252 62.6154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14973 LenP2D= 47000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.87D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00174 0.00223 0.00249 0.00518 0.00599 0.00722 0.00823 0.01027 0.01120 0.01210 0.01449 0.01628 0.01705 0.01760 0.01857 0.02034 0.02134 0.02149 0.02180 0.02244 0.02323 0.02343 0.02494 0.02848 0.04191 0.04265 0.04345 0.04665 0.05464 0.05564 0.05570 0.05595 0.05613 0.05689 0.05709 0.05746 0.05758 0.06567 0.06819 0.07054 0.07422 0.09335 0.09509 0.09564 0.10116 0.10175 0.10835 0.12697 0.12896 0.12967 0.13673 0.14725 0.15859 0.15882 0.15935 0.15975 0.15995 0.16009 0.16020 0.16023 0.16045 0.16079 0.16129 0.16176 0.16233 0.16308 0.16512 0.16964 0.19134 0.19532 0.21830 0.22410 0.22475 0.22995 0.24293 0.24429 0.24664 0.24871 0.25051 0.25147 0.25265 0.25938 0.27195 0.29764 0.30582 0.30722 0.31202 0.31567 0.32286 0.32463 0.33226 0.33767 0.33949 0.33989 0.34026 0.34070 0.34126 0.34133 0.34164 0.34193 0.34201 0.34231 0.34239 0.34264 0.34282 0.34323 0.34346 0.34378 0.34391 0.34437 0.34519 0.34546 0.34687 0.34769 0.35056 0.35230 0.35290 0.36094 0.37013 0.38009 0.38449 0.38604 0.41989 0.43385 0.44499 0.46019 0.46621 0.47425 0.47895 0.49429 0.51846 0.55799 0.56888 0.89382 RFO step: Lambda=-3.69341236D-08. 1 2 3 0.00151325 0.00000175 0.00000000 0.00000150 0.00000007 0.00000007 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 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.65309 2.65764 2.65254 2.77010 2.41873 2.82580 2.81259 2.81136 2.87289 2.08533 2.10491 2.67612 2.68444 2.68258 2.80012 2.67736 2.91121 2.11787 2.08584 2.91215 2.11824 2.08773 2.69451 2.60811 2.84829 2.79744 2.86448 2.64626 2.06869 2.06579 2.93582 2.09067 2.08359 2.08606 2.08878 2.09064 2.08637 2.08822 2.09085 2.09031 2.08823 2.08382 2.08710 2.08587 2.08743 2.07829 2.09149 2.09133 2.09390 2.06359 1.96208 1.94459 1.97414 1.96936 1.87042 1.94668 1.88970 1.90318 1.88143 2.11439 2.13759 2.03107 2.02893 2.09800 2.15613 2.11157 2.05675 2.11485 1.96850 1.94602 1.87572 1.92022 1.89609 1.85237 1.97322 1.94370 1.87988 1.91576 1.89125 1.85512 2.01379 2.14540 2.12399 2.14534 1.92033 2.21729 2.09683 2.13252 2.05384 2.12845 2.13426 2.02046 2.11009 2.04941 2.12366 2.08797 2.10679 2.08842 1.96315 1.89284 1.90422 1.90404 1.91828 1.87929 1.91805 1.96094 1.92497 1.88467 1.89795 1.87553 1.91604 1.95492 1.92811 1.87959 1.90137 1.88233 1.95310 1.96164 1.88605 1.88251 1.88340 1.89494 1.92543 1.93080 1.93922 1.88951 1.88941 1.88800 1.83049 1.94426 1.94273 1.91419 1.91510 1.91535 3.13366 -0.02435 0.00908 3.12933 3.11491 -0.02860 -3.12210 1.09160 -1.05233 -1.25824 2.94648 0.89110 2.78808 0.70962 -1.34576 2.76304 -1.34943 0.67369 -1.29892 0.87179 2.89491 -1.36446 0.80213 2.82976 2.68835 -1.42825 0.59938 -1.34518 1.81461 0.72206 -2.40133 2.76467 -0.35872 -0.02814 3.13048 3.09631 -0.02825 0.00404 -3.13567 -3.12017 0.02331 0.02484 -3.11101 -3.13443 0.01291 3.13616 -0.00992 -0.01137 3.12574 0.00852 -3.14001 -3.12732 0.00734 -0.99291 1.10595 -3.08522 3.10548 -1.07885 1.01317 1.08465 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0.00000 0.00003 -0.00003 0.00006 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00007 -0.00006 0.00009 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00007 0.00008 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00007 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00006 0.00003 -0.00003 0.00003 0.00002 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00008 0.00000 0.00003 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00003 -0.00010 -0.00001 0.00005 -0.00001 0.00004 0.00018 0.00009 0.00007 -0.00009 0.00009 0.00018 -0.00037 -0.00039 -0.00036 0.00007 0.00002 0.00002 0.00009 0.00003 0.00003 0.00080 0.00081 0.00081 0.00071 0.00072 0.00071 -0.00043 -0.00055 -0.00049 -0.00036 -0.00048 -0.00042 -0.00033 -0.00034 -0.00028 -0.00029 -0.00026 -0.00026 -0.00003 0.00006 -0.00002 0.00006 0.00005 -0.00004 0.00005 -0.00004 -0.00007 0.00002 -0.00016 -0.00007 0.00007 -0.00011 -0.00003 -0.00020 0.00005 -0.00006 0.00014 0.00002 0.00001 0.00007 0.00003 -0.00002 0.00003 0.00000 0.00002 0.00007 0.00004 -0.00029 -0.00027 -0.00025 -0.00014 -0.00013 -0.00011 -0.00020 -0.00019 -0.00016 -0.00007 -0.00010 0.00003 -0.00001 -0.00026 -0.00040 -0.00007 -0.00021 -0.00144 -0.00147 -0.00151 -0.00162 -0.00165 -0.00168 0.00009 0.00027 0.00023 0.00040 -0.00065 -0.00070 -0.00072 -0.00079 -0.00083 -0.00085 -0.00003 0.00000 0.00009 0.00013 0.00002 0.00005 0.00005 0.00009 0.00013 0.00013 0.00012 0.00016 0.00016 0.00002 -0.00007 0.00003 0.00006 -0.00003 0.00004 -0.00011 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00016 -0.00016 -0.00016 0.00021 0.00001 0.00004 -0.00007 0.00001 0.00003 -0.00002 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-0.00010 0.00005 0.00000 0.00004 -0.00001 0.00003 -0.00009 0.00004 -0.00008 0.00065 0.00077 0.00073 0.00045 0.00057 0.00052 0.00050 0.00062 0.00057 -0.00041 -0.00043 -0.00036 -0.00030 -0.00031 -0.00025 -0.00030 -0.00031 -0.00025 0.00000 0.00007 0.00007 0.00014 -0.00018 -0.00033 0.00040 0.00025 -0.00217 -0.00226 -0.00212 -0.00269 -0.00278 -0.00264 0.00004 0.00009 0.00018 0.00024 -0.00375 -0.00364 -0.00349 -0.00390 -0.00379 -0.00363 -0.00001 -0.00008 0.00010 0.00003 -0.00016 -0.00013 -0.00011 -0.00010 -0.00006 -0.00005 -0.00017 -0.00014 -0.00012 2.65311 2.65756 2.65258 2.77017 2.41870 2.82583 2.81248 2.81132 2.87287 2.08534 2.10490 2.67612 2.68440 2.68255 2.80013 2.67737 2.91122 2.11788 2.08586 2.91216 2.11820 2.08772 2.69449 2.60813 2.84830 2.79744 2.86447 2.64627 2.06869 2.06579 2.93589 2.09064 2.08359 2.08606 2.08877 2.09063 2.08636 2.08823 2.09086 2.09034 2.08824 2.08378 2.08709 2.08588 2.08742 2.07829 2.09148 2.09132 2.09385 2.06343 1.96192 1.94444 1.97434 1.96938 1.87046 1.94661 1.88971 1.90321 1.88141 2.11427 2.13766 2.03112 2.02893 2.09803 2.15610 2.11159 2.05675 2.11483 1.96863 1.94611 1.87562 1.92022 1.89594 1.85239 1.97314 1.94366 1.88003 1.91577 1.89121 1.85513 2.01380 2.14540 2.12398 2.14539 1.92038 2.21719 2.09683 2.13243 2.05393 2.12843 2.13433 2.02041 2.11011 2.04945 2.12360 2.08795 2.10682 2.08841 1.96298 1.89287 1.90430 1.90404 1.91829 1.87935 1.91804 1.96106 1.92490 1.88471 1.89794 1.87547 1.91595 1.95499 1.92811 1.87959 1.90137 1.88234 1.95326 1.96153 1.88601 1.88240 1.88356 1.89488 1.92547 1.93073 1.93925 1.88950 1.88942 1.88801 1.83051 1.94422 1.94268 1.91420 1.91512 1.91540 3.13369 -0.02442 0.00924 3.12900 3.11551 -0.02793 -3.12309 1.09061 -1.05331 -1.25805 2.94663 0.89129 2.78825 0.70975 -1.34559 2.76465 -1.34766 0.67548 -1.29749 0.87339 2.89653 -1.36498 0.80152 2.82924 2.68800 -1.42868 0.59903 -1.34494 1.81486 0.72236 -2.40102 2.76497 -0.35841 -0.02808 3.13064 3.09637 -0.02810 0.00396 -3.13581 -3.12024 0.02318 0.02483 -3.11101 -3.13454 0.01281 3.13621 -0.00992 -0.01133 3.12573 0.00855 -3.14010 -3.12728 0.00726 -0.99226 1.10672 -3.08449 3.10592 -1.07829 1.01369 1.08515 -3.09906 -1.00709 -1.02939 1.05775 -3.12658 3.07210 -1.12394 0.97492 1.05315 3.14029 -1.04404 3.13990 -0.00477 -0.00365 3.13486 0.00565 -3.13807 -3.11024 0.02923 -1.29995 0.80742 2.84994 1.81868 -2.35713 -0.31462 3.13193 -0.00511 -0.00764 3.13851 1.15891 -0.96237 -3.05281 -1.98476 2.17715 0.08671 -0.01290 3.13174 3.13605 -0.00249 3.11755 1.02733 -1.07001 1.01661 -1.07361 3.11224 -1.04027 -3.13049 1.05536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.007581 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.434030e-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 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 12 11 22 14 5 9 10 6 23 24 7 11 8 14 15 18 25 26 19 27 28 16 13 17 14 20 16 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.404 1.4064 1.4037 1.4659 1.2799 1.4953 1.4884 1.4877 1.5203 1.1035 1.1139 1.4161 1.4205 1.4196 1.4818 1.4168 1.5405 1.1207 1.1038 1.541 1.1209 1.1048 1.4259 1.3802 1.5073 1.4803 1.5158 1.4003 1.0947 1.0932 1.5536 1.1063 1.1026 1.1039 1.1053 1.1063 1.1041 1.105 1.1064 1.1061 1.105 1.1027 1.1044 1.1038 1.1046 1.0998 1.1068 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 5 5 9 4 4 4 6 6 23 5 5 7 1 1 6 7 7 14 4 4 4 18 18 25 4 4 4 19 19 27 2 2 6 1 1 13 12 12 14 3 3 8 8 8 16 11 11 15 12 12 12 21 21 31 9 9 9 33 33 34 10 10 10 36 36 37 13 13 13 39 39 40 17 17 17 42 42 43 2 2 2 45 45 46 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 22 9 10 10 6 23 24 23 24 24 7 11 11 6 8 8 14 15 15 18 25 26 25 26 26 19 27 28 27 28 28 6 16 16 13 17 17 14 20 20 8 13 13 16 29 29 15 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 119.9719 118.2349 112.419 111.417 113.1097 112.8361 107.1673 111.5363 108.2718 109.0441 107.7978 121.1454 122.475 116.372 116.2492 120.2063 123.5373 120.9842 117.8431 121.1719 112.7869 111.499 107.4709 110.0202 108.638 106.1328 113.0572 111.3657 107.7094 109.765 108.3604 106.2903 115.3815 122.9225 121.6959 122.9189 110.0269 127.0414 120.1393 122.1844 117.6762 121.9514 122.2842 115.7638 120.8993 117.4226 121.6768 119.632 120.7099 119.6579 112.4802 108.4515 109.1038 109.0937 109.9095 107.6755 109.8964 112.3533 110.2928 107.9838 108.7446 107.4602 109.7808 112.0084 110.4726 107.6926 108.9404 107.8494 111.9045 112.3936 108.0629 107.8599 107.9107 108.5718 110.3192 110.6268 111.1092 108.2612 108.2554 108.1745 104.8796 111.3978 111.3104 109.6752 109.727 109.7413 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 7 7 22 22 11 11 11 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 23 23 24 24 5 5 11 11 5 5 7 7 1 1 6 6 7 7 15 15 7 7 14 14 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 6 6 1 1 17 17 1 1 1 13 13 13 12 12 20 20 12 12 12 14 14 14 8 8 29 29 12 12 12 31 31 31 32 32 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 7 7 12 12 11 11 22 22 22 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 6 8 13 17 6 16 45 46 47 6 23 24 6 23 24 18 25 26 18 25 26 19 27 28 19 27 28 7 11 7 11 7 11 1 8 1 8 2 16 2 16 14 15 14 15 3 13 3 13 16 29 16 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 30 15 30 14 20 14 20 21 31 32 21 31 32 3 8 3 8 39 40 41 39 40 41 11 30 11 30 42 43 44 42 43 44 42 43 179.5457 -1.3954 0.5201 179.2972 178.4712 -1.6385 -178.8832 62.544 -60.2938 -72.0919 168.8207 51.0562 159.7454 40.658 -77.1065 158.3107 -77.3167 38.5997 -74.4227 49.9499 165.8662 -78.1776 45.9588 162.1334 154.031 -81.8326 34.342 -77.0733 103.9696 41.3712 -137.5859 158.4039 -20.5532 -1.6122 179.3635 177.4058 -1.6185 0.2312 -179.6606 -178.7725 1.3357 1.4231 -178.248 -179.5895 0.7394 179.6885 -0.5684 -0.6515 179.0917 0.4883 -179.9093 -179.1821 0.4203 -56.8893 63.366 -176.7698 177.9308 -61.8138 58.0503 62.1458 -177.5988 -57.7347 -58.9564 60.6289 -179.1194 176.0357 -64.3789 55.8728 60.358 179.9433 -59.805 179.9031 -0.2775 -0.2134 179.606 0.3336 -179.7791 -178.2269 1.6604 -74.3571 46.3913 163.4111 104.3568 -134.8947 -17.8749 179.4442 -0.2981 -0.4481 179.8096 66.6154 -54.9312 -174.7136 -113.4947 124.9587 5.1764 -0.7381 179.4405 179.6766 -0.1448 178.632 58.8692 -61.3005 58.2532 -61.5096 178.3207 -59.593 -179.3558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:21,18,19,20,22,17,9,10,15,16,5,13,8,6,12,11,14,7,4,3,2,1/E:(2,3)(7,8)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOO1NCC3C3C3CCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s1;s12;s3s8s13;s8;s11s15;s12;s9;s10;s13;s17;s2;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757013 0.000000 4.065700 6.345404 0.000000 2.639181 4.057461 6.352047 0.000000 2.778504 2.838027 6.076896 1.462271 0.000000 2.359013 2.398003 4.756161 2.455715 1.495653 0.000000 1.367888 3.666175 3.579199 2.926769 2.509173 1.395632 0.000000 2.420817 4.148564 2.347343 4.260201 3.785006 2.412617 1.389850 0.000000 3.288730 4.149629 6.379164 1.462545 2.402594 2.888973 3.321543 4.402620 0.000000 3.852061 4.958008 7.751560 1.462437 2.402511 3.746097 4.313328 5.678749 2.402697 0.000000 3.641733 1.362763 5.007848 3.623703 2.500668 1.394936 2.415150 2.785892 3.749527 4.814711 0.000000 1.387868 6.007752 3.562148 3.872797 4.164730 3.634429 2.375596 2.795159 4.366119 4.977880 4.789989 0.000000 2.419765 6.417600 2.381524 4.974634 5.085058 4.208074 2.814218 2.522223 5.266126 6.200300 5.090713 1.348820 0.000000 2.841127 5.617615 1.224651 5.181897 4.969173 3.747854 2.461195 1.469165 5.317826 6.558522 4.254881 2.438615 1.491654 0.000000 3.687229 3.654787 2.820703 5.031163 4.289494 2.793856 2.417992 1.397690 5.015217 6.440239 2.418007 4.192513 3.818656 2.493939 0.000000 4.155542 2.377843 4.213417 4.770358 3.784326 2.416791 2.788686 2.413999 4.737976 6.073015 1.394979 5.012082 4.934629 3.767309 1.395367 0.000000 2.388585 7.134638 4.894114 4.247707 4.869260 4.739577 3.673402 4.285819 4.860553 4.998142 6.026599 1.501687 2.520722 3.864638 5.680216 6.419434 0.000000 4.022973 5.658639 7.094343 2.460352 3.758952 4.289119 4.416972 5.426655 1.519321 2.856971 5.222951 4.773747 5.720156 6.052033 6.196241 6.104229 4.892711 0.000000 4.114295 5.517616 8.120984 2.460245 2.882191 4.241941 4.721672 6.105033 3.758563 1.519220 5.362075 5.150560 6.430283 6.907463 6.936567 6.617301 4.998199 4.243151 0.000000 3.828942 7.888147 2.810121 6.350464 6.557183 5.707447 4.312731 3.866855 6.601958 7.497339 6.547106 2.542207 1.500686 2.531636 5.024477 6.261006 3.081108 6.853264 7.662293 0.000000 3.210928 7.735941 5.606185 5.010176 5.418908 5.405468 4.436101 5.058264 5.924112 5.545178 6.684367 2.495647 3.342855 4.638769 6.410393 7.113670 1.515439 6.076368 5.114739 3.686105 0.000000 5.477269 1.426005 7.101005 4.836777 3.438987 3.236464 4.469046 4.961773 5.245717 5.514304 2.378220 6.726668 7.164733 6.392853 4.454843 3.214581 7.797896 6.755162 5.734221 8.614479 8.152974 0.000000 2.925772 3.363116 6.323095 2.125896 1.096075 2.067671 2.850217 4.115539 3.369866 2.679248 3.047593 4.234537 5.207132 5.201833 4.691617 4.259189 4.819998 4.580181 2.528069 6.628970 5.057059 3.545740 0.000000 3.850572 2.392303 6.904964 2.098344 1.096710 2.160083 3.420969 4.566778 2.683938 2.625036 2.614628 5.237134 6.108575 5.862224 4.805028 4.004098 5.939690 4.080120 3.222483 7.594146 6.489009 2.937743 1.759834 0.000000 4.217752 3.812633 7.096154 2.127427 2.662072 3.245455 4.010386 5.022615 1.097947 2.715150 3.766072 5.376800 6.216355 6.095363 5.379355 4.834392 5.935787 2.146301 4.129045 7.589344 6.944016 4.922883 3.689744 2.476091 0.000000 2.967780 3.957122 5.460328 2.125508 2.690505 2.560136 2.750030 3.589742 1.094904 3.368411 3.301611 3.933321 4.604566 4.480360 4.156427 4.031379 4.690231 2.105708 4.577739 5.937847 5.872149 5.192003 3.687488 3.104914 1.761801 0.000000 4.717910 4.779798 8.446240 2.133013 2.712023 4.112906 4.942627 6.266081 2.679055 1.097343 4.931877 5.927650 7.087640 7.289262 6.837915 6.262681 6.058673 3.226275 2.154683 8.437195 6.619882 5.293818 3.096389 2.464658 2.527808 3.708962 0.000000 4.245161 5.917820 8.149610 2.115610 3.362257 4.562620 4.914694 6.242794 2.673694 1.094500 5.690441 5.164719 6.423621 6.956453 7.114811 6.874532 4.928468 2.494016 2.090773 7.599883 5.562035 6.567813 3.670736 3.649288 3.108095 3.663053 1.767886 0.000000 4.585697 4.520208 2.563828 6.087876 5.375688 3.880098 3.409763 2.171180 5.993856 7.509952 3.395456 4.861680 4.211093 2.737369 1.086379 2.144528 6.362581 7.102643 8.006000 5.178317 7.080615 5.251989 5.755997 5.867229 6.347536 5.068217 7.910277 8.154216 0.000000 5.242252 2.619803 4.882886 5.703543 4.657669 3.403802 3.875419 3.397183 5.580005 6.947313 2.158497 6.075173 5.910447 4.641248 2.150031 1.086749 7.497311 6.958270 7.512061 7.168715 8.176731 3.290925 5.127630 4.687929 5.519123 4.885111 7.018397 7.779674 2.458279 0.000000 2.462152 6.963683 5.638504 3.585333 4.469490 4.631835 3.806997 4.678948 4.194791 4.149547 5.986877 2.134635 3.344790 4.531494 6.027642 6.577792 1.097641 4.048910 4.250911 4.065861 2.144266 7.670456 4.498965 5.475627 5.268074 4.229301 5.222034 3.937708 6.819933 7.661103 0.000000 3.268341 7.991694 5.037813 5.091266 5.818093 5.603556 4.453140 4.857907 5.489946 5.839695 6.836826 2.155650 2.728025 4.174398 6.243090 7.107762 1.095435 5.300421 5.950684 2.798908 2.151077 8.742449 5.860894 6.870078 6.585640 5.237274 6.891010 5.630586 6.809043 8.165101 1.742050 0.000000 3.621585 6.229571 6.770309 2.657416 4.043876 4.496041 4.317154 5.312090 2.178205 3.081668 5.605575 4.123881 5.127131 5.704414 6.283829 6.406436 4.006307 1.095507 4.213449 6.133326 5.223687 7.269893 4.699695 4.602403 3.069600 2.552523 3.748528 2.555287 7.162483 7.348696 3.118141 4.326374 0.000000 4.857497 6.153589 8.148560 2.878285 4.195508 5.003763 5.298000 6.399122 2.187714 2.708205 5.912814 5.659777 6.697598 7.077718 7.137743 6.920710 5.615053 1.094375 4.109988 7.822113 6.669636 7.151518 4.937818 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3.677747 1.403664 5.116697 3.511636 2.578427 1.420545 2.410515 2.833047 3.580852 4.869604 0.000000 1.406360 6.059908 3.652482 4.519197 4.227118 3.696021 2.433461 2.820912 5.642679 5.186042 4.843093 0.000000 2.447925 6.472672 2.419439 5.532781 5.160058 4.271092 2.858388 2.508760 6.465386 6.390244 5.124529 1.380153 0.000000 2.889452 5.716802 1.279938 5.610538 5.079582 3.846524 2.525169 1.481758 6.295832 6.727386 4.314700 2.479500 1.480339 0.000000 3.721713 3.746883 2.895228 5.147131 4.384753 2.864628 2.429235 1.416801 5.385514 6.529831 2.443058 4.236663 3.827544 2.525116 0.000000 4.202764 2.485756 4.294437 4.738230 3.891636 2.485866 2.799462 2.450710 4.742022 6.150753 1.425875 5.069377 4.958019 3.811094 1.400342 0.000000 2.387783 7.151012 4.998437 4.971323 4.885068 4.769849 3.716688 4.313630 6.251631 5.222026 6.062711 1.507251 2.585123 3.918498 5.724385 6.469985 0.000000 5.106618 4.782559 7.803078 2.522813 3.824585 4.295862 4.928057 5.847374 1.540544 3.157378 4.781004 6.120314 6.888457 6.817453 6.178787 5.721270 6.609673 0.000000 3.696766 5.950957 7.808049 2.526638 3.177250 4.336275 4.546750 5.907836 3.812159 1.541044 5.636238 4.545865 5.878685 6.537408 6.895004 6.794462 4.181550 4.275050 0.000000 3.844721 7.973857 2.879841 6.917042 6.628572 5.786628 4.374152 3.894313 7.862630 7.663195 6.611504 2.535976 1.515815 2.563900 5.085930 6.327761 3.096740 8.143711 6.973525 0.000000 3.074913 7.508090 5.839780 5.512822 5.154722 5.231652 4.356742 5.057367 6.930914 5.542547 6.529972 2.544815 3.557969 4.779096 6.403476 7.039371 1.553569 7.519418 4.368833 4.004990 0.000000 6.102424 1.465876 7.165171 5.090747 4.302722 3.735184 4.872743 5.130026 4.588324 6.285811 2.462906 7.303789 7.541195 6.583752 4.273854 2.873896 8.488432 5.794494 7.397877 9.001171 8.855839 0.000000 2.532379 3.744857 6.327912 2.104260 1.103510 2.140306 2.722872 4.107203 3.399518 2.530654 3.361550 3.847249 4.933877 5.102433 4.839242 4.556674 4.273581 4.614399 2.723458 6.325533 4.282280 5.186840 0.000000 3.868333 2.388397 7.041763 2.167867 1.113873 2.158012 3.434389 4.636913 2.698996 2.888154 2.680584 5.270536 6.149592 5.939703 4.873890 4.094137 5.929611 4.210712 3.849154 7.634479 6.051160 3.761563 1.791609 0.000000 5.277926 3.528926 8.305167 2.166538 2.909132 3.777353 4.913994 6.007829 1.120730 2.699772 4.066059 6.579572 7.450486 7.256186 6.154283 5.323275 7.129466 2.193508 4.210714 8.874845 7.652817 4.544903 3.792788 2.702944 0.000000 4.338356 2.634443 6.730086 2.102371 2.541008 2.642441 3.659258 4.512836 1.103779 3.398893 2.741526 5.572370 6.196624 5.784932 4.539375 3.788688 6.424803 2.162978 4.613411 7.632244 7.150493 3.688407 3.605941 2.706407 1.778151 0.000000 4.703563 4.857794 8.631884 2.164445 2.640281 4.139046 4.984824 6.378965 2.951150 1.120922 5.071935 5.920005 7.129528 7.398211 6.986540 6.447439 5.964714 3.877713 2.190791 8.444507 6.043714 6.178091 2.637661 2.644602 2.760310 3.803350 0.000000 4.868818 5.521276 8.631947 2.105643 3.383828 4.607322 5.236735 6.542066 2.529945 1.104779 5.569769 5.921563 7.088973 7.429646 7.217783 6.816228 5.901929 2.699290 2.160536 8.308273 6.367195 6.817002 3.605016 3.735360 2.655162 3.602369 1.780938 0.000000 4.594901 4.661394 2.552787 6.203895 5.478783 3.958891 3.411169 2.152743 6.381713 7.593815 3.449159 4.864276 4.164586 2.704209 1.094703 2.183879 6.370933 7.071666 7.916615 5.189088 7.086324 4.950732 5.907415 5.954397 7.162761 5.495222 8.076007 8.254206 0.000000 5.295827 2.757372 4.954421 5.598678 4.772129 3.474459 3.892618 3.436961 5.395892 7.014392 2.195492 6.137538 5.935649 4.684788 2.161231 1.093167 7.553928 6.351595 7.771746 7.241469 8.107282 2.545899 5.498915 4.792913 5.854477 4.361509 7.237823 7.628692 2.516189 0.000000 2.530900 7.058517 5.688300 4.377082 4.589782 4.731736 3.893289 4.714914 5.647934 4.452521 6.092756 2.133383 3.343144 4.546771 6.082787 6.671398 1.106333 5.866574 3.339227 3.968773 2.182204 8.451316 4.033503 5.649458 6.510156 5.979585 5.282890 5.013976 6.824852 7.760756 0.000000 3.315312 8.089562 5.075849 5.924994 5.924161 5.703232 4.538135 4.889737 7.131075 6.180189 6.934054 2.138998 2.720603 4.184630 6.301123 7.195732 1.102590 7.334170 5.099583 2.662165 2.189960 9.386544 5.362678 6.987621 8.060717 7.281894 6.980246 6.767060 6.809422 8.258482 1.783374 0.000000 4.634328 5.069566 7.042170 2.760012 4.001975 4.189505 4.514712 5.296564 2.179302 3.557751 4.763413 5.470403 6.134255 6.101755 5.734171 5.512131 5.997961 1.103894 4.359977 7.303991 7.077484 6.109646 4.716297 4.620659 3.108129 2.511001 4.462190 3.231883 6.555577 6.212579 5.288534 6.614895 0.000000 5.561577 5.634694 8.588736 2.847549 4.296564 5.030839 5.621232 6.653415 2.211393 2.930111 5.676888 6.524333 7.427318 7.542366 7.119075 6.701962 6.774150 1.105334 3.959333 8.617714 7.621256 6.706026 4.913417 4.673723 2.575682 3.102989 3.655563 2.133649 8.039609 7.377956 5.902195 7.484039 1.787119 0.000000 6.034571 5.005492 8.365777 3.472216 4.625612 4.964820 5.680913 6.459630 2.186186 4.139899 5.172019 7.047934 7.702751 7.480254 6.584630 6.009091 7.633008 1.106321 5.348071 8.957669 8.575092 5.778465 5.520306 4.846760 2.521038 2.489292 4.717725 3.620534 7.406180 6.475109 6.922984 8.329945 1.796506 1.783122 0.000000 3.479204 6.328079 7.389281 2.779043 3.628422 4.503171 4.450188 5.696447 3.970179 2.178382 5.833618 4.097712 5.387770 6.151209 6.777448 6.848115 3.650236 4.109070 1.104059 6.372364 4.174334 7.767743 3.290697 4.483307 4.591176 4.720972 3.104832 2.494187 7.735082 7.858745 2.657121 4.435706 3.940379 3.798149 5.209790 0.000000 3.153760 5.766578 7.317892 2.826342 2.934073 3.993056 4.091675 5.449484 4.275372 2.207313 5.346277 3.993888 5.349822 6.038813 6.488575 6.457660 3.632483 4.986798 1.105036 6.453072 3.536002 7.227082 2.144672 3.635849 4.694676 4.891898 2.583845 3.098713 7.500084 7.464326 3.018428 4.643693 5.004610 4.850838 6.054903 1.783707 0.000000 4.728538 6.864146 8.851499 3.476955 4.132677 5.386668 5.630223 6.993302 4.624643 2.189002 6.658173 5.474435 6.833930 7.579690 7.988074 7.857851 4.893039 4.982093 1.106431 7.835237 4.895320 8.291122 3.620996 4.646119 4.847551 5.523367 2.506580 2.502180 9.012848 8.818353 4.014676 5.738689 5.166864 4.459313 6.011844 1.798927 1.787405 0.000000 4.248400 8.496148 3.578000 7.071862 7.013757 6.272717 4.893397 4.522599 7.968313 7.747178 7.158654 2.925897 2.184553 3.269309 5.727112 6.936053 3.193188 8.043752 7.005633 1.106142 4.344066 9.561952 6.749470 8.074963 9.022725 7.818864 8.624763 8.269282 5.849350 7.860494 3.861676 2.504130 7.127186 8.445041 8.852772 6.260456 6.629159 7.821514 0.000000 4.206814 8.520535 3.694378 7.378090 7.001407 6.287278 4.908753 4.579670 8.460368 7.977520 7.192470 2.859392 2.189769 3.344376 5.803779 6.996541 3.028604 8.827372 7.130719 1.105044 3.555513 9.592874 6.534630 7.983153 9.422045 8.300878 8.689752 8.686785 5.948755 7.929865 4.042467 2.505596 8.047447 9.227199 9.705503 6.599054 6.499901 7.902860 1.787297 0.000000 4.579950 8.253857 2.350574 7.620782 7.253400 6.233001 4.827055 4.033310 8.453074 8.494521 6.857301 3.409560 2.133121 2.561002 5.001544 6.344737 4.165744 8.746706 7.920249 1.102711 5.001871 9.141347 7.042478 8.208194 9.471412 8.095957 9.258493 9.142537 4.869827 7.148794 5.029066 3.763102 7.885262 9.315788 9.478011 7.340418 7.394070 8.825799 1.785988 1.792566 0.000000 4.027678 8.419762 6.838019 6.112821 5.909914 6.166548 5.366101 6.118923 7.554544 5.900350 7.508603 3.494808 4.501280 5.803703 7.477845 8.088108 2.196592 8.043765 4.543202 4.742582 1.104443 9.802645 4.990803 6.782321 8.234311 7.898044 6.385636 6.639799 8.166845 9.162796 2.512283 2.531494 7.624365 8.004768 9.129531 4.327072 3.804230 4.839322 4.911761 4.194289 5.777591 0.000000 2.803265 6.770611 6.093544 4.867149 4.362381 4.618330 3.991874 4.903988 6.324211 4.840932 5.923806 2.804142 3.958311 4.945307 6.154990 6.591719 2.200030 7.083688 3.764545 4.718836 1.103796 8.135535 3.391280 5.161513 6.938085 6.568268 5.196550 5.764038 6.948514 7.644269 2.537649 3.107447 6.786753 7.188168 8.134867 3.833293 2.781182 4.306140 5.149811 4.385043 5.654075 1.789457 0.000000 3.549793 7.863105 5.553047 6.312670 5.767989 5.633022 4.648582 5.100420 7.697144 6.476414 6.811387 2.830638 3.473188 4.642033 6.399487 7.149582 2.206775 8.358731 5.393032 3.706505 1.104619 9.127916 4.912493 6.616675 8.428018 7.794884 6.924309 7.350725 6.962359 8.177050 3.108055 2.549118 7.884343 8.550699 9.381722 5.232400 4.497304 5.946614 4.243685 3.039077 4.584439 1.790058 1.788620 0.000000 6.824848 2.046038 8.222056 5.373261 4.671053 4.431976 5.696516 6.110763 4.754885 6.400712 3.332693 8.100825 8.456283 7.582010 5.340831 3.945565 9.189085 5.982578 7.631695 9.940553 9.485279 1.099782 5.552662 3.918117 4.447132 4.005034 6.135725 6.863354 6.047103 3.639984 9.069864 10.135131 6.476338 6.802720 5.884857 8.106962 7.526632 8.429626 10.479714 10.499879 10.139475 10.377319 8.688717 9.818683 0.000000 6.409660 2.134842 7.062656 5.411675 4.845002 4.122694 5.120834 5.196466 4.706348 6.707678 2.799256 7.531859 7.648990 6.595976 4.206699 2.867900 8.783789 5.681547 7.847618 9.065237 9.322081 1.106768 5.811664 4.469381 4.773494 3.691591 6.741591 7.121967 4.749459 2.339240 8.726886 9.609393 5.912733 6.677777 5.512434 8.088772 7.768778 8.781959 9.556219 9.761414 9.134087 10.283645 8.692773 9.604722 1.803910 0.000000 6.351808 2.133697 7.029109 5.818645 4.820961 4.096047 5.080600 5.161701 5.512450 7.005294 2.782134 7.471152 7.595828 6.555217 4.187341 2.857613 8.708419 6.764270 7.988857 9.010928 8.969049 1.106684 5.559377 4.300925 5.518805 4.616809 6.864873 7.643243 4.736891 2.352011 8.804090 9.589913 7.001751 7.675266 6.815923 8.377039 7.679246 8.894287 9.676503 9.546752 9.067851 9.958237 8.254334 9.112469 1.804415 1.810283 0.000000 0.3233584 0.2282706 0.1542079 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= 264 264 264 264 264 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14794 LenP2D= 46038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.28D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.516931468439 -979.673800628454 -0.156869160015 -979.736505154599 -0.062704526145 -976.888477038804 2.848028115795 -979.710319935336 -2.821842896532 -979.954898777681 -0.244578842346 -979.985067908692 -0.030169131011 -979.991252316865 -0.006184408172 -979.992563127330 -0.001310810465 -979.992631395638 -0.000068268308 -979.992635476388 -0.000004080750 -979.992733679956 -0.000098203569 -979.992737724642 -0.000004044686 -979.992734871279 0.000002853363 -979.992738151778 -0.000003280499 -979.992738270449 -0.000000118671 -979.992738271486 -0.000000001037 -979.992738271521 -0.000000000035 -979.992738271531 -0.000000000010 -979.992738272 19 9.767679515342e+02 -6.137925100182e+03 2.254407004964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. 1.10197978e+00 -1.15348715e+00 -8.41181423e-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 47 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009419011 -0.012361214 -0.006032178 0.030634438 -0.001923825 0.022998813 -0.050498326 0.054821590 0.013696756 0.002439512 -0.006222177 0.003479111 -0.004987054 -0.000379546 -0.007729706 0.019289153 -0.012474295 0.001240444 0.013720259 0.012198764 -0.000581454 -0.019872604 -0.002640776 0.001912560 -0.010370940 -0.006295005 0.008914945 -0.011740178 -0.010415630 -0.011473255 -0.022749932 -0.000055551 -0.002377562 -0.002891614 -0.028595604 0.003753407 -0.004194278 0.032782935 0.001942701 0.026766926 -0.046004554 -0.010634836 0.011233370 0.011334699 0.001263426 -0.010852575 0.017276514 0.003237771 0.007839575 -0.001974468 0.008402016 0.001243046 -0.003590532 0.012700847 0.006905765 -0.005932361 -0.009735675 0.001115685 -0.007338182 -0.001126261 -0.002522870 -0.005696436 -0.011932670 0.007509356 0.003974142 -0.012642464 0.000237456 -0.009675016 -0.005698433 0.011411127 0.009624374 0.000683993 0.013701779 0.005935680 0.003426623 -0.003242212 0.007411905 -0.004996190 0.015740305 0.002732225 0.003569026 -0.002466826 -0.000155504 0.008392124 -0.007902852 -0.000127756 0.000889199 0.004732001 0.004019005 0.000659560 0.006676564 -0.000231326 0.001329994 -0.005439094 0.002708319 0.003202632 -0.004483165 -0.001927298 -0.003883373 0.003019413 -0.005534264 -0.000380314 -0.000765838 0.001771246 0.006763657 -0.005883175 0.001503043 0.000456738 0.001481437 0.003885461 -0.005624591 0.003259642 -0.006155050 -0.001803248 -0.003637977 0.004354114 0.004730055 -0.000191745 -0.007103908 -0.000894626 -0.001994479 0.006754923 -0.000564531 -0.001536643 -0.006734705 -0.002072291 0.004452598 0.001453993 -0.003598263 -0.004707583 0.003412326 -0.002737462 0.004926379 -0.000050115 0.002947183 -0.003444141 0.007058254 -0.006057753 -0.002540669 -0.005418413 -0.008016445 0.054821590 0.011471247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.032874023397 -980.032900248602 -0.000026225205 -980.032900190196 0.000000058405 -980.032900302635 -0.000000112439 -980.032900312264 -0.000000009628 -980.032900313593 -0.000000001329 -980.032900313678 -0.000000000085 -980.032900313752 -0.000000000073 -980.032900313709 0.000000000042 -980.032900314 9 9.751405568422e+02 -6.039705629529e+03 2.206379901404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.826421 -18.804949 -18.724109 -13.978569 -9.979501 -9.979047 -9.978587 -9.969219 -9.961280 -9.920968 -9.918075 -9.915274 -9.915252 -9.915060 -9.914174 -9.912763 -9.911965 -9.906939 -9.895266 -9.885174 -9.877794 -9.874583 -1.011937 -0.980763 -0.916987 -0.827832 -0.791269 -0.752309 -0.717487 -0.706081 -0.686482 -0.678172 -0.659609 -0.650813 -0.625988 -0.604100 -0.593276 -0.566856 -0.552045 -0.548427 -0.525724 -0.503242 -0.496801 -0.468455 -0.459737 -0.451230 -0.428367 -0.421104 -0.418345 -0.413098 -0.404025 -0.395237 -0.393069 -0.383737 -0.379380 -0.376030 -0.374551 -0.363743 -0.360592 -0.351560 -0.348259 -0.341744 -0.334397 -0.332717 -0.330668 -0.329035 -0.323237 -0.318067 -0.314602 -0.309943 -0.306957 -0.303964 -0.296133 -0.287520 -0.284230 -0.280033 -0.274542 -0.233401 -0.203761 -0.199745 -0.186117 -0.151844 -0.079888 -0.042996 -0.032103 0.026956 0.040029 0.059260 0.069195 0.080074 0.089576 0.093745 0.101509 0.104579 0.110906 0.113537 0.117553 0.125997 0.132383 0.138085 0.139860 0.141514 0.143399 0.145072 0.149532 0.154178 0.160807 0.163502 0.164490 0.169206 0.170712 0.173739 0.178246 0.183926 0.187335 0.189324 0.193413 0.194605 0.201382 0.205455 0.207358 0.210526 0.214516 0.220851 0.223996 0.233927 0.235452 0.241221 0.247254 0.256333 0.261767 0.262357 0.272377 0.275245 0.282696 0.289413 0.292044 0.292990 0.295173 0.299396 0.309352 0.311558 0.316507 0.323794 0.327597 0.334916 0.342743 0.347426 0.355882 0.357270 0.359025 0.364496 0.375072 0.380266 0.384453 0.392051 0.396734 0.401409 0.410933 0.416471 0.421934 0.427741 0.434822 0.445203 0.450707 0.460521 0.462726 0.471258 0.476242 0.483544 0.494184 0.505986 0.513111 0.520877 0.532161 0.541544 0.557301 0.559701 0.571151 0.585678 0.610088 0.616626 0.620695 0.645737 0.672846 0.694840 0.725040 0.731720 0.747458 0.751255 0.772067 0.798801 0.810695 0.821053 0.836000 0.841325 0.864896 0.877912 0.884828 0.891785 0.895633 0.914712 0.923817 0.928786 0.943815 0.968490 0.981039 0.989655 0.994315 1.017595 1.027879 1.037200 1.042666 1.049621 1.056275 1.058242 1.067000 1.076644 1.091113 1.095987 1.109954 1.112963 1.116164 1.125946 1.133413 1.153566 1.157725 1.167809 1.179600 1.191672 1.193642 1.196307 1.223894 1.233801 1.248090 1.273582 1.305559 1.310488 1.335653 1.362719 1.383960 1.433959 1.444355 1.478085 1.618606 1.697399 1.762130 1.827653 22.311154 22.476478 22.503043 22.523984 22.553941 22.568862 22.577767 22.587481 22.619430 22.639538 22.644732 22.656830 22.665741 22.674668 22.700359 22.749706 22.756975 22.808236 31.555866 41.532214 41.566200 41.583225 29.114613 29.116207 29.117709 22.049632 15.955308 15.953289 15.955640 15.954943 15.958193 15.952745 15.956915 15.951114 15.953648 15.953650 15.954112 15.956209 15.959031 15.958820 15.957618 15.955792 15.957005 15.957083 2.548058 2.535938 2.581162 1.702743 1.613051 1.660018 1.639285 1.600659 1.602631 1.393756 1.560866 1.529377 1.611531 1.535866 1.489871 1.651982 1.392178 1.592449 1.626996 1.695614 1.452242 1.369064 1.460947 1.423164 1.158810 1.244152 1.183863 1.137776 1.321705 1.105606 1.122455 1.382756 1.404087 1.091578 1.291225 1.106749 1.292685 1.255409 1.313486 2.243077 1.217980 1.189515 1.369332 1.320135 1.442906 1.395547 1.348936 1.213153 1.224339 1.245296 1.948737 1.438898 1.644542 1.566963 1.530392 1.317408 1.795832 1.771283 2.357792 1.707147 1.863607 1.674363 1.701634 2.032623 1.851652 1.823530 1.347935 1.162734 1.077012 1.264600 1.169292 1.459393 1.219498 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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 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|47 H 1S|2S 1.13229 0.85935 0.94592 0.90641 1.06539 1.13840 1.24253 0.22473 0.30058 0.44724 1.13231 0.85937 0.94270 0.90580 1.02172 1.10855 1.30208 0.23262 0.28782 0.47539 1.13252 0.85919 0.97199 0.86658 1.22334 1.14081 1.00336 0.37839 0.31709 0.36755 1.15945 0.83084 0.83268 0.76522 1.15623 0.88840 0.94948 0.35542 0.05261 0.12058 1.17428 0.81409 0.72478 0.71513 0.93874 0.86292 0.84968 0.19599 0.07774 0.12202 1.17428 0.81382 0.74725 0.39920 0.89633 0.90350 0.81725 -0.06765 -0.15341 0.22690 1.17440 0.81359 0.76777 0.38826 0.93490 0.78144 0.82448 -0.05733 0.11000 0.18940 1.17426 0.81381 0.74670 0.44642 0.91278 0.90748 0.82311 -0.13302 -0.13727 0.23037 1.17435 0.81422 0.73331 0.61681 0.86977 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0.12221 1.17435 0.81430 0.74854 0.69051 0.91060 0.75842 0.96584 0.19551 0.09185 0.18750 0.51442 0.27763 0.51031 0.25963 0.51223 0.31006 0.51794 0.25045 0.51295 0.30297 0.51792 0.27810 0.50893 0.21070 0.51517 0.24136 0.50903 0.25479 0.51341 0.24921 0.50888 0.26079 0.51293 0.28318 0.50968 0.28555 0.50962 0.27078 0.51304 0.27576 0.50964 0.28954 0.50809 0.26134 0.50936 0.26855 0.50272 0.21332 0.51082 0.26428 0.50995 0.26066 0.51014 0.26692 0.51273 0.24001 0.51166 0.26384 0.51137 0.26184 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 47 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.262840 -0.268373 -0.260821 -0.110907 -0.475369 0.242533 0.073079 0.215360 -0.310343 -0.317930 0.168575 0.287524 0.102557 0.026307 -0.418362 -0.382968 -0.532661 -0.684044 -0.663626 -0.828559 -0.677505 -0.537418 0.207946 0.230061 0.177709 0.231607 0.184079 0.203979 0.280371 0.243472 0.236180 0.237381 0.230330 0.203895 0.204766 0.219604 0.211197 0.200819 0.230563 0.222092 0.283961 0.224906 0.229392 0.222937 0.247253 0.224500 0.226793 0.00000 1.49190257e+00 -5.77665917e-01 -4.39883948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7920 -1.4683 -1.1181 4.2173 -127.7617 -121.9757 -133.5616 23.9333 4.0014 1.3592 0.0047 5.7906 -5.7953 23.9333 4.0014 1.3592 50.5779 86.4248 38.1292 64.0959 -4.9939 3.0065 -1.3459 17.5786 7.4443 0.4396 -5154.6762 -3515.4887 -1016.7599 304.7599 -322.8221 172.1389 -88.2036 -358.3093 -88.5237 -1435.4953 -1036.8007 -798.4262 -48.8651 -105.3952 -2.8650 0 -980.0329003 4.309E-9 1.375E-5 0.0034754,4.3052063,-4.3086816,17.7937894,2.9749475,1.0105342 C01 [X(C18H25N1O3)] 1.4919026 -0.5776659 -0.4398839 @ -0.000000785 0.000011048 -0.000003925 0.000008105 -0.000030188 -0.000008286 0.000028015 -0.000027427 -0.000008236 0.000015651 -0.000005393 0.000033139 -0.000005236 0.000012820 -0.000031820 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0.000007025 -0.000000159 -0.000001925 0.000001041 -0.000001888 -0.000001292 0.000001582 -0.000000578 -0.000006087 -0.000003104 0.000007893 0.000005209 -0.000000427 -0.000003247 -0.000004447 -0.000002816 -0.000000598 0.000001135 -0.000002678 -0.000020025 -0.000013764 0.000018389 0.000015674 -0.000002405 0.000017352 0.000011203 -0.000013212 0.000022117 0.000000043 0.000003507 -0.000003804 0.000000513 0.000000841 0.000001187 0.000002813 0.000000765 -0.000002569 0.000000274 -0.000001092 0.000004511 -0.000007039 -0.000008191 0.000006223 0.000003149 -0.000006104 0.000002565 278.1974999999998 AuxInfo=1/0/N:21,18,19,20,22,17,9,10,15,16,5,13,8,6,12,11,14,7,4,3,2,1/E:(2,3)(7,8)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOO1NCC3C3C3CCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s1;s12;s3s8s13;s8;s11s15;s12;s9;s10;s13;s17;s2;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000049445 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:21,18,19,20,22,17,9,10,15,16,5,13,8,6,12,11,14,7,4,3,2,1/E:(2,3)(7,8)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOO1NCC3C3C3CCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s1;s12;s3s8s13;s8;s11s15;s12;s9;s10;s13;s17;s2;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21531.inp" -scrdir="/scratch/" chk=000049445-Freq.chk nprocshared=8 mem=31GB #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 000049445 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000150 0.000051 0.106639 0.025219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.971877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.1522978998 270 628 270 82 82 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 47 47 47 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 0 278.1974999999998 AuxInfo=1/0/N:21,18,19,20,22,17,9,10,15,16,5,13,8,6,12,11,14,7,4,3,2,1/E:(2,3)(7,8)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOO1NCC3C3C3CCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s1;s12;s3s8s13;s8;s11s15;s12;s9;s10;s13;s17;s2;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.781058 0.000000 4.169371 6.506403 0.000000 3.250608 3.698418 6.788518 0.000000 2.823920 2.838536 6.246528 1.495347 0.000000 2.394833 2.386969 4.912035 2.512333 1.520267 0.000000 1.403956 3.669401 3.695319 3.262992 2.558064 1.416142 0.000000 2.447789 4.235561 2.416849 4.557426 3.884897 2.498382 1.419562 0.000000 4.406161 3.436140 7.344666 1.488361 2.479693 3.115913 4.064010 5.125019 0.000000 4.046962 4.904996 7.962166 1.487706 2.464548 3.798921 4.438389 5.810736 2.483272 0.000000 3.677747 1.403664 5.116697 3.511636 2.578427 1.420545 2.410515 2.833048 3.580852 4.869604 0.000000 1.406360 6.059908 3.652482 4.519197 4.227117 3.696021 2.433461 2.820912 5.642678 5.186042 4.843093 0.000000 2.447925 6.472672 2.419439 5.532781 5.160058 4.271093 2.858388 2.508760 6.465386 6.390244 5.124528 1.380153 0.000000 2.889452 5.716802 1.279938 5.610537 5.079582 3.846524 2.525168 1.481757 6.295831 6.727386 4.314699 2.479500 1.480339 0.000000 3.721713 3.746883 2.895228 5.147131 4.384753 2.864628 2.429236 1.416801 5.385514 6.529831 2.443058 4.236663 3.827544 2.525115 0.000000 4.202764 2.485756 4.294437 4.738230 3.891636 2.485865 2.799462 2.450710 4.742022 6.150752 1.425875 5.069376 4.958018 3.811094 1.400342 0.000000 2.387783 7.151011 4.998436 4.971323 4.885068 4.769849 3.716687 4.313629 6.251631 5.222026 6.062711 1.507250 2.585123 3.918498 5.724385 6.469984 0.000000 5.106618 4.782558 7.803077 2.522813 3.824584 4.295861 4.928057 5.847374 1.540544 3.157377 4.781003 6.120314 6.888456 6.817452 6.178787 5.721270 6.609672 0.000000 3.696766 5.950957 7.808049 2.526637 3.177249 4.336275 4.546749 5.907836 3.812159 1.541045 5.636238 4.545864 5.878684 6.537408 6.895004 6.794462 4.181550 4.275050 0.000000 3.844721 7.973857 2.879842 6.917041 6.628572 5.786628 4.374151 3.894313 7.862629 7.663195 6.611504 2.535976 1.515815 2.563901 5.085930 6.327761 3.096739 8.143711 6.973524 0.000000 3.074913 7.508090 5.839781 5.512821 5.154722 5.231652 4.356741 5.057367 6.930914 5.542547 6.529973 2.544815 3.557969 4.779097 6.403477 7.039371 1.553570 7.519417 4.368832 4.004991 0.000000 6.102423 1.465875 7.165171 5.090747 4.302722 3.735183 4.872743 5.130026 4.588324 6.285811 2.462906 7.303789 7.541195 6.583751 4.273854 2.873896 8.488431 5.794493 7.397877 9.001171 8.855839 0.000000 2.532379 3.744857 6.327912 2.104260 1.103510 2.140306 2.722872 4.107203 3.399518 2.530654 3.361550 3.847249 4.933877 5.102433 4.839243 4.556674 4.273581 4.614398 2.723458 6.325533 4.282280 5.186840 0.000000 3.868333 2.388398 7.041763 2.167867 1.113873 2.158012 3.434389 4.636914 2.698996 2.888154 2.680584 5.270536 6.149592 5.939703 4.873891 4.094137 5.929611 4.210711 3.849154 7.634479 6.051160 3.761563 1.791609 0.000000 5.277927 3.528926 8.305167 2.166538 2.909133 3.777353 4.913995 6.007830 1.120731 2.699771 4.066060 6.579572 7.450486 7.256187 6.154284 5.323276 7.129466 2.193508 4.210714 8.874846 7.652818 4.544904 3.792788 2.702944 0.000000 4.338356 2.634443 6.730086 2.102371 2.541008 2.642441 3.659258 4.512836 1.103779 3.398892 2.741526 5.572370 6.196624 5.784932 4.539375 3.788689 6.424803 2.162977 4.613410 7.632244 7.150493 3.688407 3.605941 2.706406 1.778151 0.000000 4.703564 4.857794 8.631884 2.164445 2.640282 4.139046 4.984824 6.378966 2.951151 1.120923 5.071935 5.920005 7.129528 7.398211 6.986540 6.447439 5.964715 3.877712 2.190792 8.444507 6.043714 6.178091 2.637661 2.644601 2.760310 3.803349 0.000000 4.868818 5.521276 8.631947 2.105643 3.383828 4.607323 5.236736 6.542066 2.529945 1.104778 5.569769 5.921562 7.088973 7.429646 7.217783 6.816228 5.901929 2.699291 2.160535 8.308272 6.367194 6.817002 3.605016 3.735359 2.655162 3.602369 1.780937 0.000000 4.594901 4.661394 2.552786 6.203895 5.478783 3.958891 3.411169 2.152743 6.381712 7.593814 3.449159 4.864276 4.164586 2.704208 1.094702 2.183879 6.370933 7.071665 7.916615 5.189088 7.086324 4.950732 5.907415 5.954397 7.162762 5.495222 8.076007 8.254206 0.000000 5.295828 2.757372 4.954421 5.598678 4.772129 3.474459 3.892619 3.436962 5.395892 7.014392 2.195492 6.137539 5.935649 4.684788 2.161232 1.093168 7.553928 6.351594 7.771746 7.241469 8.107283 2.545898 5.498915 4.792913 5.854477 4.361509 7.237823 7.628692 2.516190 0.000000 2.530900 7.058517 5.688299 4.377082 4.589782 4.731736 3.893289 4.714913 5.647935 4.452522 6.092756 2.133382 3.343144 4.546770 6.082787 6.671397 1.106332 5.866574 3.339227 3.968773 2.182204 8.451316 4.033504 5.649458 6.510157 5.979585 5.282891 5.013976 6.824851 7.760757 0.000000 3.315312 8.089562 5.075849 5.924994 5.924161 5.703233 4.538135 4.889737 7.131074 6.180189 6.934054 2.138998 2.720603 4.184630 6.301123 7.195732 1.102590 7.334169 5.099583 2.662165 2.189961 9.386544 5.362678 6.987620 8.060716 7.281893 6.980246 6.767059 6.809422 8.258483 1.783373 0.000000 4.634328 5.069566 7.042171 2.760013 4.001976 4.189506 4.514712 5.296564 2.179303 3.557751 4.763414 5.470403 6.134254 6.101755 5.734172 5.512132 5.997961 1.103895 4.359977 7.303990 7.077484 6.109647 4.716298 4.620660 3.108130 2.511002 4.462191 3.231884 6.555577 6.212580 5.288534 6.614895 0.000000 5.561577 5.634694 8.588736 2.847550 4.296564 5.030839 5.621232 6.653415 2.211393 2.930111 5.676888 6.524333 7.427318 7.542366 7.119075 6.701962 6.774150 1.105334 3.959333 8.617714 7.621256 6.706026 4.913417 4.673723 2.575682 3.102988 3.655563 2.133650 8.039608 7.377956 5.902196 7.484038 1.787119 0.000000 6.034571 5.005492 8.365777 3.472216 4.625612 4.964820 5.680914 6.459630 2.186186 4.139899 5.172018 7.047934 7.702751 7.480253 6.584630 6.009091 7.633008 1.106321 5.348071 8.957669 8.575092 5.778465 5.520306 4.846760 2.521038 2.489293 4.717725 3.620535 7.406179 6.475109 6.922985 8.329945 1.796506 1.783122 0.000000 3.479205 6.328079 7.389281 2.779044 3.628422 4.503172 4.450189 5.696448 3.970180 2.178383 5.833618 4.097712 5.387769 6.151209 6.777449 6.848115 3.650236 4.109070 1.104060 6.372364 4.174334 7.767743 3.290697 4.483308 4.591177 4.720972 3.104833 2.494186 7.735082 7.858746 2.657122 4.435705 3.940379 3.798149 5.209790 0.000000 3.153760 5.766578 7.317892 2.826341 2.934073 3.993056 4.091674 5.449484 4.275372 2.207313 5.346277 3.993887 5.349821 6.038813 6.488575 6.457660 3.632484 4.986798 1.105035 6.453071 3.536002 7.227082 2.144672 3.635849 4.694676 4.891897 2.583845 3.098712 7.500083 7.464326 3.018429 4.643692 5.004610 4.850838 6.054903 1.783707 0.000000 4.728537 6.864146 8.851499 3.476955 4.132677 5.386668 5.630223 6.993302 4.624643 2.189002 6.658173 5.474434 6.833930 7.579690 7.988074 7.857851 4.893039 4.982092 1.106431 7.835237 4.895319 8.291122 3.620996 4.646118 4.847551 5.523367 2.506581 2.502179 9.012847 8.818353 4.014676 5.738688 5.166864 4.459313 6.011845 1.798926 1.787404 0.000000 4.248400 8.496148 3.578000 7.071862 7.013757 6.272718 4.893397 4.522598 7.968313 7.747178 7.158654 2.925897 2.184553 3.269309 5.727112 6.936053 3.193187 8.043751 7.005633 1.106142 4.344067 9.561952 6.749471 8.074963 9.022726 7.818864 8.624764 8.269282 5.849350 7.860494 3.861675 2.504130 7.127186 8.445041 8.852772 6.260457 6.629159 7.821514 0.000000 4.206814 8.520536 3.694379 7.378089 7.001407 6.287279 4.908753 4.579670 8.460368 7.977520 7.192471 2.859393 2.189770 3.344377 5.803780 6.996541 3.028603 8.827371 7.130719 1.105045 3.555513 9.592874 6.534630 7.983154 9.422046 8.300879 8.689753 8.686785 5.948756 7.929866 4.042467 2.505596 8.047447 9.227200 9.705503 6.599054 6.499901 7.902860 1.787297 0.000000 4.579949 8.253857 2.350574 7.620782 7.253399 6.233002 4.827055 4.033309 8.453073 8.494521 6.857301 3.409561 2.133121 2.561002 5.001544 6.344737 4.165743 8.746705 7.920248 1.102711 5.001871 9.141347 7.042478 8.208194 9.471413 8.095957 9.258493 9.142536 4.869827 7.148794 5.029065 3.763102 7.885261 9.315787 9.478010 7.340418 7.394070 8.825798 1.785988 1.792566 0.000000 4.027679 8.419763 6.838019 6.112821 5.909914 6.166549 5.366101 6.118924 7.554544 5.900351 7.508604 3.494808 4.501280 5.803704 7.477846 8.088109 2.196593 8.043765 4.543202 4.742582 1.104444 9.802645 4.990803 6.782321 8.234312 7.898044 6.385637 6.639799 8.166846 9.162797 2.512284 2.531495 7.624366 8.004769 9.129532 4.327072 3.804230 4.839322 4.911761 4.194289 5.777591 0.000000 2.803265 6.770611 6.093544 4.867148 4.362381 4.618331 3.991874 4.903988 6.324211 4.840932 5.923806 2.804141 3.958311 4.945307 6.154991 6.591719 2.200031 7.083687 3.764544 4.718836 1.103795 8.135536 3.391280 5.161514 6.938085 6.568268 5.196551 5.764038 6.948515 7.644269 2.537648 3.107446 6.786753 7.188169 8.134868 3.833293 2.781182 4.306139 5.149811 4.385042 5.654075 1.789457 0.000000 3.549793 7.863105 5.553048 6.312671 5.767989 5.633023 4.648582 5.100421 7.697144 6.476415 6.811388 2.830638 3.473188 4.642033 6.399488 7.149582 2.206775 8.358730 5.393032 3.706505 1.104619 9.127916 4.912493 6.616675 8.428019 7.794884 6.924309 7.350725 6.962359 8.177051 3.108054 2.549118 7.884344 8.550699 9.381723 5.232400 4.497304 5.946614 4.243685 3.039077 4.584439 1.790058 1.788620 0.000000 6.824848 2.046038 8.222056 5.373261 4.671053 4.431975 5.696516 6.110763 4.754885 6.400711 3.332693 8.100825 8.456283 7.582009 5.340831 3.945564 9.189085 5.982578 7.631694 9.940553 9.485279 1.099781 5.552661 3.918117 4.447132 4.005034 6.135725 6.863355 6.047103 3.639984 9.069864 10.135130 6.476338 6.802720 5.884857 8.106962 7.526632 8.429626 10.479714 10.499878 10.139474 10.377319 8.688718 9.818683 0.000000 6.409661 2.134842 7.062656 5.411676 4.845003 4.122694 5.120835 5.196467 4.706348 6.707678 2.799257 7.531859 7.648990 6.595975 4.206699 2.867900 8.783790 5.681546 7.847619 9.065237 9.322082 1.106769 5.811665 4.469382 4.773495 3.691591 6.741591 7.121968 4.749459 2.339240 8.726886 9.609393 5.912734 6.677777 5.512434 8.088773 7.768778 8.781959 9.556219 9.761415 9.134087 10.283646 8.692774 9.604723 1.803910 0.000000 6.351807 2.133697 7.029108 5.818645 4.820960 4.096045 5.080600 5.161701 5.512449 7.005293 2.782134 7.471151 7.595828 6.555216 4.187341 2.857612 8.708419 6.764269 7.988856 9.010928 8.969049 1.106684 5.559376 4.300925 5.518805 4.616809 6.864873 7.643243 4.736891 2.352011 8.804089 9.589912 7.001751 7.675266 6.815923 8.377039 7.679246 8.894286 9.676502 9.546752 9.067851 9.958237 8.254334 9.112469 1.804415 1.810283 0.000000 C18H25NO3 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 0 278.1974999999998 AuxInfo=1/0/N:21,18,19,20,22,17,9,10,15,16,5,13,8,6,12,11,14,7,4,3,2,1/E:(2,3)(7,8)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:47OOO1NCC3C3C3CCC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s1;s12;s3s8s13;s8;s11s15;s12;s9;s10;s13;s17;s2;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3233584 0.2282706 0.1542079 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= 16653 NPrTT= 83973 LenC2= 14794 LenP2D= 46038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.28D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.579472528939 -979.593281061856 -0.013808532917 -979.409731376750 0.183549685106 -979.659534732862 -0.249803356112 -979.955491483606 -0.295956750744 -980.008384939669 -0.052893456063 -980.028383664898 -0.019998725229 -980.032328686407 -0.003945021509 -980.033003977366 -0.000675290959 -980.033057151340 -0.000053173974 -980.033063189041 -0.000006037701 -980.032892055085 0.000171133956 -980.032890216425 0.000001838660 -980.032892784366 -0.000002567941 -980.032892750759 0.000000033607 -980.032892891996 -0.000000141237 -980.032892894601 -0.000000002606 -980.032892894883 -0.000000000281 -980.032892894919 -0.000000000037 -980.032892894898 0.000000000021 -980.032892895 20 9.751405629169e+02 -6.039705938183e+03 2.206380184471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442101. IVT= 241576 IEndB= 241576 NGot= 4160749568 MDV= 3491258588 LenX= 3491258588 LenY= 3491185247 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214226. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.26D+02 1.40D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.47D+02 2.59D+00. 141 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 6.56D-01 6.29D-02. 141 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.01D-04 1.47D-03. 79 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.87D-08 1.32D-05. 7 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.71D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.42D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 652 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.262 11.955 247.045 16.928 -12.762 146.562 481.665 -19.424 481.151 62.029 -49.705 245.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3953.500S 2017-05-17T06:12:34.000+02:00 -18.82642 -18.80495 -18.72410 -13.97859 -9.97949 -9.97905 -9.97858 -9.96922 -9.96128 -9.92097 -9.91808 -9.91527 -9.91524 -9.91505 -9.91417 -9.91277 -9.91197 -9.90693 -9.89527 -9.88517 -9.87780 -9.87458 -1.01193 -0.98076 -0.91698 -0.82784 -0.79126 -0.75230 -0.71749 -0.70608 -0.68648 -0.67817 -0.65961 -0.65081 -0.62599 -0.60410 -0.59327 -0.56685 -0.55204 -0.54842 -0.52572 -0.50324 -0.49680 -0.46845 -0.45974 -0.45123 -0.42837 -0.42110 -0.41835 -0.41310 -0.40402 -0.39524 -0.39307 -0.38374 -0.37938 -0.37603 -0.37455 -0.36374 -0.36059 -0.35156 -0.34826 -0.34174 -0.33440 -0.33272 -0.33067 -0.32903 -0.32323 -0.31807 -0.31460 -0.30994 -0.30696 -0.30396 -0.29613 -0.28752 -0.28423 -0.28003 -0.27454 -0.23340 -0.20376 -0.19974 -0.18611 -0.15185 -0.07988 -0.04299 -0.03210 0.02697 0.04003 0.05927 0.06919 0.08007 0.08957 0.09374 0.10151 0.10459 0.11091 0.11354 0.11754 0.12600 0.13238 0.13808 0.13986 0.14152 0.14340 0.14507 0.14953 0.15418 0.16081 0.16350 0.16449 0.16921 0.17071 0.17374 0.17824 0.18393 0.18733 0.18932 0.19341 0.19461 0.20138 0.20546 0.20735 0.21052 0.21452 0.22084 0.22396 0.23392 0.23541 0.24126 0.24727 0.25633 0.26176 0.26235 0.27241 0.27526 0.28269 0.28942 0.29204 0.29301 0.29518 0.29937 0.30935 0.31156 0.31652 0.32381 0.32763 0.33490 0.34278 0.34744 0.35588 0.35730 0.35901 0.36452 0.37507 0.38027 0.38444 0.39207 0.39674 0.40144 0.41094 0.41649 0.42194 0.42773 0.43484 0.44523 0.45071 0.46053 0.46275 0.47127 0.47622 0.48355 0.49420 0.50601 0.51311 0.52090 0.53219 0.54155 0.55731 0.55968 0.57111 0.58566 0.61005 0.61665 0.62070 0.64573 0.67284 0.69481 0.72505 0.73171 0.74749 0.75124 0.77208 0.79879 0.81068 0.82105 0.83601 0.84133 0.86490 0.87787 0.88485 0.89178 0.89563 0.91471 0.92381 0.92880 0.94381 0.96848 0.98103 0.98965 0.99433 1.01760 1.02788 1.03723 1.04270 1.04962 1.05628 1.05824 1.06701 1.07665 1.09111 1.09599 1.10997 1.11299 1.11617 1.12595 1.13342 1.15359 1.15773 1.16782 1.17957 1.19167 1.19365 1.19631 1.22390 1.23382 1.24807 1.27359 1.30557 1.31051 1.33567 1.36270 1.38395 1.43398 1.44437 1.47809 1.61858 1.69740 1.76213 1.82764 22.31116 22.47649 22.50304 22.52398 22.55394 22.56886 22.57777 22.58749 22.61943 22.63954 22.64473 22.65683 22.66574 22.67466 22.70036 22.74971 22.75699 22.80824 31.55585 41.53222 41.56620 41.58323 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 47 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.262854 -0.268351 -0.260834 -0.110936 -0.475451 0.242347 0.073271 0.215053 -0.310137 -0.317881 0.168643 0.287639 0.102710 0.026272 -0.418282 -0.382865 -0.532914 -0.684175 -0.663692 -0.828644 -0.677478 -0.537413 0.207979 0.230127 0.177629 0.231586 0.184080 0.203964 0.280352 0.243411 0.236218 0.237445 0.230365 0.203908 0.204781 0.219623 0.211189 0.200846 0.230580 0.222131 0.283962 0.224909 0.229415 0.222934 0.247228 0.224508 0.226799 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.262854 -0.268351 -0.260834 -0.110936 -0.037344 0.242347 0.073271 0.215053 0.099078 0.070164 0.168643 0.287639 0.102710 0.026272 -0.137930 -0.139454 -0.059251 -0.045121 -0.032035 -0.091971 -0.000220 0.161122 0.00000 -1.35033324e+00 7.25969442e-01 -6.35024427e-01 2.75262319e+02 1.19551991e+01 2.47045028e+02 1.69276652e+01 -1.27617746e+01 1.46562468e+02 -10.5279 -4.9433 -0.0010 -0.0008 -0.0005 2.3810 24.0266 28.5546 43.5547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7511 28.1318 43.5227 49.2705 58.0844 65.7050 73.7177 90.5695 95.2505 104.6187 115.6410 143.8655 163.1912 169.1357 193.0047 204.2268 222.3071 225.3920 239.8626 278.4828 288.6966 290.9651 299.1641 323.1329 324.1717 339.8420 351.4274 357.4530 371.7176 426.2281 447.6691 462.7211 490.1351 518.2691 567.9933 583.1769 606.3642 611.8968 639.2850 656.8577 704.8391 726.2235 750.7016 778.7713 787.3443 792.7629 798.1652 814.3507 828.0164 872.7202 909.8415 936.1904 968.3191 973.2239 976.3643 983.8633 1015.0686 1034.9985 1039.1587 1057.6592 1063.6089 1073.0376 1076.4920 1085.5668 1110.7739 1112.8244 1132.0294 1145.3359 1161.4116 1165.8582 1185.0253 1193.9225 1203.4804 1242.3945 1245.4837 1264.0224 1270.5547 1282.7928 1285.9044 1317.7015 1357.9716 1361.2274 1364.9502 1373.9804 1383.3599 1385.2562 1390.0559 1390.7814 1394.3713 1423.3436 1438.4404 1455.4751 1458.6757 1462.0270 1465.7661 1467.4449 1468.7051 1470.6563 1471.4376 1474.8606 1477.3106 1483.7312 1486.7549 1487.2863 1489.3032 1491.6076 1542.9944 1576.3705 1614.0142 1628.2758 2841.0972 2852.5750 2920.9026 2966.4451 2979.0598 2980.8635 2981.6205 2988.8712 3007.9527 3037.0429 3046.3271 3050.5203 3057.8527 3059.9827 3072.8307 3073.6343 3075.6134 3088.0788 3088.2784 3090.6503 3093.1619 3100.0060 3127.0044 3152.4979 3173.2104 3.1955 3.3579 3.2530 2.5819 3.3045 2.7860 1.9325 2.8152 2.0660 1.4834 4.7987 3.4601 2.1261 3.3098 1.3678 1.2675 1.9160 1.3486 1.8184 2.6608 2.7276 2.6082 2.4922 3.3066 3.3197 3.3802 3.9966 4.1927 3.5954 2.9666 4.6112 2.9112 6.2526 4.0589 4.5494 5.2168 4.9344 6.4739 4.2991 4.6154 4.2488 5.1474 3.0469 2.3472 1.3952 1.1948 1.5815 3.3177 1.7578 2.6539 2.5382 2.9893 2.3785 2.4583 1.3432 2.4193 3.0666 1.9305 1.4846 2.6110 1.9544 1.9994 2.5982 2.1189 1.2632 1.9447 2.2435 1.4258 2.6443 2.2872 1.5213 2.2670 2.8276 3.3071 3.7517 1.2623 1.3039 1.2308 1.1990 1.5033 2.1576 1.4241 1.5034 1.4297 1.2465 1.2370 1.3690 1.2535 5.5731 2.9582 1.3650 1.1214 1.0834 1.0570 1.0584 1.1178 1.1025 1.0643 1.1309 1.0470 1.0710 1.1581 1.3630 1.2855 1.0822 1.0502 10.3103 8.8880 7.6853 8.4863 1.0724 1.0718 1.0695 1.0325 1.0371 1.0356 1.0354 1.0348 1.0631 1.0869 1.0879 1.0895 1.1042 1.0982 1.0978 1.0975 1.0975 1.1007 1.1002 1.1001 1.0982 1.1008 1.1001 1.0877 1.0959 0.0011 0.0016 0.0036 0.0037 0.0066 0.0071 0.0062 0.0136 0.0110 0.0096 0.0378 0.0422 0.0334 0.0558 0.0300 0.0311 0.0558 0.0404 0.0616 0.1216 0.1339 0.1301 0.1314 0.2034 0.2055 0.2300 0.2908 0.3156 0.2927 0.3175 0.5445 0.3673 0.8850 0.6423 0.8648 1.0453 1.0689 1.4281 1.0352 1.1733 1.2436 1.5995 1.0117 0.8387 0.5096 0.4424 0.5936 1.2963 0.7101 1.1909 1.2380 1.5436 1.3140 1.3719 0.7544 1.3798 1.8617 1.2184 0.9445 1.7209 1.3026 1.3564 1.7740 1.4712 0.9183 1.4189 1.6939 1.1020 2.1016 1.8317 1.2587 1.9040 2.4129 3.0076 3.4289 1.1883 1.2401 1.1933 1.1681 1.5379 2.3442 1.5548 1.6502 1.5902 1.4054 1.3986 1.5586 1.4285 6.3842 3.5311 1.6640 1.3996 1.3581 1.3312 1.3397 1.4182 1.4012 1.3563 1.4426 1.3419 1.3771 1.5021 1.7752 1.6754 1.4142 1.3766 14.4628 13.0128 11.7958 13.2564 5.1003 5.1387 5.3762 5.3531 5.4226 5.4218 5.4233 5.4465 5.6674 5.9064 5.9482 5.9735 6.0834 6.0588 6.1073 6.1086 6.1168 6.1845 6.1824 6.1915 6.1907 6.2327 6.3376 6.3690 6.5017 0.3548 0.3110 1.6855 0.6192 1.3116 1.1681 0.2657 0.4682 0.3816 0.0103 7.6078 3.7808 3.2582 0.3467 0.1672 0.7723 0.0268 0.1305 0.6794 3.1783 1.1024 0.3865 0.5068 2.5051 1.5876 1.7629 4.2003 3.0273 0.3719 6.9767 2.6931 2.1317 5.5488 13.6862 10.8680 4.5760 3.2588 1.4867 6.0777 2.6906 8.3287 8.1216 12.6612 10.7267 5.1210 3.7641 16.1305 9.4194 21.7908 2.8903 2.5778 4.4568 5.8036 12.2032 1.6639 3.0641 8.4765 39.5767 2.1055 28.8088 13.8921 12.6612 261.2422 10.2156 0.6744 6.8345 4.2970 5.2031 111.5792 29.1974 6.5693 20.0358 21.2649 117.3828 17.3982 16.3938 5.4513 20.4845 19.6625 10.5564 96.7642 39.8551 24.7855 1.0099 20.6977 26.6083 23.3705 54.9227 73.7791 28.7808 6.4349 13.9766 3.8778 13.0510 7.7942 9.9936 5.4171 21.4411 47.6426 21.4725 2.4827 9.0185 3.8041 11.9654 17.6879 13.3666 180.4411 20.1875 153.6014 173.1429 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