Gaussian 09 GINC-KIMIK2071 CBGUSER 000114601 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,10,11,17,13,12,16,14,8,5,6,9,4,7,3,15,2,1/E:(2,3)/CRV:7.3,8.3,16.3,17.1/rA:48OO1CCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s4;s5;s6;s3;s3;;s12;s8;s1s2s9;s12s14;s13;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23823.inp" -scrdir="/scratch/" chk=000114601.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 000114601 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 16 17 17 17 18 18 18 7 15 15 4 10 11 19 7 20 21 6 8 22 23 9 24 25 26 27 14 28 29 15 30 31 32 33 34 35 36 37 13 16 38 39 17 40 41 16 42 43 18 44 45 46 47 48 1.431 1.3637 1.2244 1.5374 1.5305 1.5293 1.097 1.524 1.0976 1.0979 1.5347 1.5308 1.0972 1.098 1.5277 1.0962 1.0979 1.0946 1.0949 1.5011 1.0961 1.097 1.5086 1.0959 1.0956 1.0951 1.0946 1.0958 1.0949 1.0955 1.0944 1.5316 1.5014 1.0968 1.097 1.5303 1.0971 1.0974 1.3409 1.0874 1.0871 1.5207 1.0961 1.0954 1.0947 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 7 4 4 4 10 10 11 3 3 3 7 7 20 6 6 6 8 8 22 5 5 5 9 9 24 1 1 1 4 4 26 5 5 5 14 14 28 6 6 6 15 15 30 3 3 3 32 32 33 3 3 3 35 35 36 13 13 13 16 16 38 12 12 12 17 17 40 8 8 16 1 1 2 12 12 14 13 13 13 18 18 44 17 17 17 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 10 11 19 11 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 4 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 16 42 42 2 9 9 14 43 43 18 44 45 44 45 45 46 47 48 47 48 48 115.4978 109.852 112.3861 107.8357 109.7374 108.5884 108.3413 113.7438 109.6718 109.6942 109.2052 108.9544 105.2191 115.7852 108.9489 108.11 108.6278 108.8147 106.1318 114.1025 110.4601 107.6959 109.8928 108.6039 105.7028 108.6939 108.1627 108.5257 111.0272 110.8473 109.5053 112.9596 109.8711 108.4311 111.0825 107.9017 106.3211 113.9774 109.4629 109.4501 107.5639 107.5525 108.6955 111.1439 112.5094 109.9893 108.5477 107.4405 106.9975 110.7603 110.301 112.2797 107.6872 108.2466 107.3925 113.2707 108.6995 109.2622 108.0403 110.8742 106.4366 113.0332 108.3956 109.6608 109.3084 109.5245 106.7157 124.0973 116.6075 119.2799 126.0542 110.1846 123.7309 123.6585 116.8386 119.4977 111.4129 109.8694 110.4076 109.1599 108.5412 107.347 110.985 111.0203 110.2462 108.3306 108.0751 108.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 15 7 7 10 10 10 11 11 11 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 3 3 3 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 28 28 29 29 6 6 30 30 31 31 16 16 16 38 38 38 39 39 39 13 13 38 38 39 39 12 12 12 40 40 40 41 41 41 8 8 42 42 13 13 13 44 44 44 45 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 7 7 7 15 15 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 18 4 26 27 2 9 7 20 21 7 20 21 7 20 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 26 27 1 26 27 1 26 27 9 24 25 9 24 25 9 24 25 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 16 42 16 42 16 42 1 2 1 2 1 2 17 40 41 17 40 41 17 40 41 14 43 14 43 14 43 18 44 45 18 44 45 18 44 45 12 43 12 43 46 47 48 46 47 48 46 47 48 -179.9991 -59.3577 59.3628 0.0011 -178.0488 -58.5166 178.8746 63.7832 63.9645 -58.6443 -173.7357 -176.6929 60.6983 -54.3931 -51.2746 70.6938 -170.1321 -175.3111 -53.3427 65.8314 66.4348 -171.5969 -52.4227 54.2857 173.4075 -66.8573 176.8315 -64.0468 55.6885 -64.7613 54.3604 174.0957 -179.1592 61.9839 -59.9648 -56.2943 -175.1512 62.9001 58.1338 -60.7231 177.3282 66.5905 -57.7957 -172.7728 -56.1563 179.4575 64.4803 -171.0769 64.5369 -50.4403 61.8986 -62.7475 -178.5593 -175.1852 60.1686 -55.6431 -60.0595 175.2943 59.4826 173.9085 53.4138 -65.6208 -61.4024 178.1029 59.0683 53.7795 -66.7151 174.2503 -125.1608 56.2791 -1.1774 -179.7376 114.9925 -63.5676 176.7415 -1.3628 -61.7064 120.1893 55.2139 -122.8904 63.0264 -175.6386 -59.4902 -176.8769 -55.5419 60.6065 -61.1096 60.2254 176.3738 -119.7771 61.0573 119.7514 -59.4142 3.4757 -175.6899 176.8867 55.7837 -62.427 56.0689 -65.0341 176.7552 -60.5207 178.3763 60.1656 -178.5339 0.6107 -0.0098 179.1348 60.1812 -60.3659 179.8946 -178.3024 61.1505 -58.589 -61.5937 177.8593 58.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 288 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 12070 LenP2D= 36749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.33D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00184 0.00194 0.00262 0.00345 0.00364 0.00373 0.00430 0.00446 0.00484 0.00521 0.00588 0.00704 0.00926 0.01630 0.02307 0.02866 0.03242 0.03398 0.03477 0.03636 0.03666 0.03829 0.03856 0.04167 0.04346 0.04679 0.04718 0.04755 0.04840 0.04867 0.04886 0.05009 0.05133 0.05189 0.05274 0.05374 0.05406 0.05433 0.05473 0.05543 0.05564 0.05616 0.05678 0.05972 0.06381 0.08373 0.08519 0.08543 0.08719 0.08805 0.08943 0.09393 0.09650 0.11157 0.12175 0.12242 0.12338 0.12564 0.12723 0.12910 0.13190 0.13307 0.13760 0.15717 0.15866 0.15941 0.15959 0.16007 0.16017 0.16045 0.16051 0.16172 0.16266 0.16478 0.17309 0.17727 0.19450 0.21784 0.21824 0.21888 0.22055 0.22226 0.22364 0.23119 0.23738 0.24074 0.24665 0.25709 0.26401 0.28655 0.29283 0.29472 0.29544 0.29766 0.29962 0.30445 0.30533 0.31032 0.31487 0.32327 0.32348 0.32879 0.33320 0.33792 0.33849 0.33929 0.33954 0.33977 0.33995 0.34017 0.34020 0.34029 0.34053 0.34091 0.34119 0.34136 0.34168 0.34186 0.34197 0.34230 0.34259 0.34275 0.34284 0.34310 0.34342 0.34409 0.34520 0.34831 0.34907 0.35097 0.35704 0.36185 0.40451 0.43179 0.50821 0.59015 0.87956 RFO step: Lambda=-1.60171025D-08. 1 2 3 0.00239603 0.00000364 0.00000000 0.00000220 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.82912 2.64232 2.37116 2.94159 2.92726 2.92693 2.09796 2.89260 2.09278 2.09259 2.92237 2.94259 2.09636 2.09574 2.92952 2.08937 2.09327 2.08727 2.08710 2.86439 2.09305 2.09770 2.86843 2.08499 2.09301 2.09055 2.09044 2.08957 2.09042 2.08956 2.09033 2.93922 2.86289 2.09935 2.09450 2.92036 2.09713 2.09862 2.56812 2.08388 2.08559 2.91678 2.09775 2.09128 2.09095 2.09246 2.08783 2.02642 1.96319 1.96261 1.84633 1.93751 1.87323 1.87406 1.99523 1.90681 1.90663 1.89278 1.89228 1.86576 1.99964 1.91656 1.89046 1.90134 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0.00008 0.00009 -0.00045 -0.00041 -0.00043 -0.00049 -0.00046 -0.00047 -0.00050 -0.00046 -0.00048 -0.00027 -0.00030 -0.00026 -0.00027 -0.00031 -0.00026 -0.00024 -0.00027 -0.00023 -0.00021 -0.00023 -0.00024 -0.00018 -0.00020 -0.00021 -0.00022 -0.00024 -0.00025 -0.00044 -0.00046 -0.00050 -0.00040 -0.00042 -0.00045 -0.00043 -0.00045 -0.00048 0.00038 0.00038 0.00040 0.00040 0.00043 0.00042 0.00010 0.00020 0.00018 0.00028 0.00011 0.00021 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00018 -0.00011 -0.00020 -0.00013 -0.00023 -0.00016 -0.00010 -0.00010 -0.00015 -0.00011 -0.00012 -0.00016 -0.00013 -0.00014 -0.00018 -0.00007 -0.00014 -0.00007 -0.00014 -0.00008 -0.00011 -0.00012 -0.00009 -0.00012 -0.00013 -0.00004 -0.00007 -0.00008 0.00007 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 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-0.00008 -0.00015 -0.00016 -0.00029 -0.00028 -0.00027 -0.00021 -0.00020 -0.00018 -0.00029 -0.00028 -0.00027 0.00011 0.00012 0.00011 0.00000 0.00002 0.00001 0.00007 0.00009 0.00007 -0.00049 -0.00043 -0.00048 -0.00043 -0.00037 -0.00041 -0.00043 -0.00037 -0.00041 0.00023 0.00021 0.00022 0.00021 0.00020 0.00021 0.00021 0.00019 0.00020 0.00002 0.00003 0.00002 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00000 0.00008 0.00005 -0.00003 0.00005 0.00002 -0.00001 0.00007 0.00004 0.00029 0.00020 0.00026 0.00017 0.00030 0.00021 0.00018 0.00005 0.00008 -0.00006 0.00015 0.00001 0.00008 0.00009 0.00010 0.00008 0.00009 0.00009 0.00006 0.00007 0.00008 0.00006 -0.00001 0.00007 0.00000 0.00010 0.00003 0.00034 0.00034 0.00030 0.00032 0.00031 0.00028 0.00035 0.00035 0.00031 -0.00010 -0.00002 0.00000 0.00007 0.00020 0.00018 0.00017 0.00020 0.00019 0.00018 0.00024 0.00022 0.00021 0.00007 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00005 0.00001 0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00005 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00007 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00006 -0.00004 0.00007 -0.00002 0.00000 0.00005 -0.00003 -0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00002 0.00002 0.00004 -0.00004 -0.00001 0.00003 0.00005 0.00004 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00003 0.00002 -0.00006 0.00009 -0.00003 0.00003 0.00000 0.00004 -0.00004 0.00001 -0.00254 -0.00261 -0.00254 -0.00007 -0.00011 -0.00077 -0.00075 -0.00075 -0.00083 -0.00081 -0.00081 -0.00077 -0.00075 -0.00075 0.00013 0.00019 0.00015 0.00019 0.00024 0.00020 0.00015 0.00020 0.00017 0.00018 0.00021 0.00021 0.00014 0.00016 0.00016 0.00014 0.00016 0.00017 -0.00094 -0.00084 -0.00090 -0.00093 -0.00083 -0.00089 -0.00093 -0.00083 -0.00089 -0.00004 -0.00008 -0.00004 -0.00006 -0.00011 -0.00006 -0.00003 -0.00008 -0.00003 -0.00020 -0.00020 -0.00021 -0.00015 -0.00016 -0.00017 -0.00019 -0.00020 -0.00021 -0.00044 -0.00038 -0.00045 -0.00043 -0.00037 -0.00043 -0.00043 -0.00038 -0.00044 0.00068 0.00058 0.00067 0.00057 0.00073 0.00063 0.00028 0.00024 0.00026 0.00022 0.00026 0.00022 0.00002 0.00005 0.00007 0.00005 0.00008 0.00009 0.00005 0.00008 0.00009 -0.00012 -0.00012 -0.00013 -0.00013 -0.00014 -0.00014 0.00025 0.00023 0.00015 0.00020 0.00019 0.00011 0.00022 0.00021 0.00013 -0.00017 -0.00017 -0.00007 -0.00007 0.00012 0.00008 0.00005 0.00011 0.00007 0.00004 0.00020 0.00015 0.00013 2.82919 2.64230 2.37115 2.94155 2.92725 2.92694 2.09796 2.89261 2.09279 2.09258 2.92235 2.94262 2.09637 2.09573 2.92947 2.08938 2.09328 2.08729 2.08707 2.86438 2.09304 2.09769 2.86847 2.08500 2.09302 2.09055 2.09044 2.08959 2.09042 2.08955 2.09032 2.93922 2.86290 2.09936 2.09450 2.92038 2.09714 2.09862 2.56813 2.08388 2.08559 2.91680 2.09774 2.09127 2.09094 2.09245 2.08784 2.02645 1.96319 1.96259 1.84635 1.93748 1.87322 1.87410 1.99524 1.90684 1.90660 1.89275 1.89230 1.86576 1.99969 1.91658 1.89044 1.90131 1.89356 1.85680 1.97588 1.91617 1.90503 1.89559 1.90164 1.86632 1.85408 1.88591 1.88852 1.97115 1.97110 1.88953 1.97029 1.92643 1.88044 1.91370 1.91536 1.85373 1.95260 1.94444 1.90590 1.90987 1.86943 1.87860 1.94329 1.94789 1.93174 1.88346 1.88199 1.87249 1.94274 1.93201 1.94678 1.88288 1.88360 1.87296 1.97703 1.88946 1.91176 1.90476 1.91436 1.86283 1.98791 1.89802 1.90500 1.90716 1.90620 1.85487 2.18905 2.02314 2.07081 2.14225 1.94373 2.19721 2.19453 2.01790 2.07074 1.96753 1.90192 1.91924 1.91336 1.89997 1.85868 1.93271 1.94434 1.93833 1.88191 1.87503 1.88897 3.13506 -1.02832 1.01390 0.00804 -3.13009 -1.10907 3.04984 1.01446 1.09379 -1.03049 -3.06587 3.13432 1.01005 -1.02534 -0.90654 1.19938 -2.99964 -3.12288 -1.01696 1.06721 1.11716 -3.06010 -0.97594 0.91417 3.00821 -1.19079 3.13083 -1.05832 1.02587 -1.10975 0.98429 3.06848 3.12170 1.05740 -1.09403 -1.02949 -3.09379 1.03796 0.99034 -1.07396 3.05780 1.12746 -0.99403 -3.03449 -1.01858 -3.14007 1.10265 -3.03954 1.12215 -0.91831 1.02967 -1.11886 -3.13582 -3.09926 1.03539 -0.98157 -1.08479 3.04986 1.03291 -3.07620 1.06289 -1.00982 -0.94319 -3.08728 1.12319 1.08384 -1.06024 -3.13296 -2.12071 1.00052 0.03488 -3.12708 2.06469 -1.09727 -2.30564 0.83954 -0.14204 3.00314 1.88960 -1.24840 1.14998 -3.00186 -0.98528 -3.01829 -0.88695 1.12963 -0.99330 1.13804 -3.12856 -2.16848 0.96874 2.00843 -1.13753 -0.02664 3.11059 3.12096 0.99258 -1.03862 0.99467 -1.13371 3.11827 -1.02763 3.12718 1.09598 3.12815 -0.00895 0.00744 -3.12967 1.03847 -1.05587 3.12022 -3.12280 1.06604 -1.04106 -1.09600 3.09284 0.98574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.011355 0.002396 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.948834e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 16 17 17 17 18 18 18 7 15 15 4 10 11 19 7 20 21 6 8 22 23 9 24 25 26 27 14 28 29 15 30 31 32 33 34 35 36 37 13 16 38 39 17 40 41 16 42 43 18 44 45 46 47 48 1.4971 1.3983 1.2548 1.5566 1.549 1.5489 1.1102 1.5307 1.1074 1.1073 1.5465 1.5572 1.1093 1.109 1.5502 1.1056 1.1077 1.1045 1.1044 1.5158 1.1076 1.1101 1.5179 1.1033 1.1076 1.1063 1.1062 1.1058 1.1062 1.1057 1.1062 1.5554 1.515 1.1109 1.1084 1.5454 1.1098 1.1105 1.359 1.1027 1.1036 1.5435 1.1101 1.1067 1.1065 1.1073 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 7 4 4 4 10 10 11 3 3 3 7 7 20 6 6 6 8 8 22 5 5 5 9 9 24 1 1 1 4 4 26 5 5 5 14 14 28 6 6 6 15 15 30 3 3 3 32 32 33 3 3 3 35 35 36 13 13 13 16 16 38 12 12 12 17 17 40 8 8 16 1 1 2 12 12 14 13 13 13 18 18 44 17 17 17 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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109.2192 106.2765 125.4219 115.9177 118.6506 122.7415 111.3673 125.8908 125.7393 115.6171 118.6432 112.7307 108.9731 109.9663 109.6267 108.8633 106.4892 110.738 111.401 111.0582 107.8232 107.4337 108.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 15 15 15 7 7 10 10 10 11 11 11 19 19 19 4 4 4 11 11 11 19 19 19 4 4 4 10 10 10 19 19 19 3 3 3 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 28 28 29 29 6 6 30 30 31 31 16 16 16 38 38 38 39 39 39 13 13 38 38 39 39 12 12 12 40 40 40 41 41 41 8 8 42 42 13 13 13 44 44 44 45 45 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 7 7 7 15 15 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 4 26 27 2 9 7 20 21 7 20 21 7 20 21 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 26 27 1 26 27 1 26 27 9 24 25 9 24 25 9 24 25 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 16 42 16 42 16 42 1 2 1 2 1 2 17 40 41 17 40 41 17 40 41 14 43 14 43 14 43 18 44 45 18 44 45 18 44 45 12 43 12 43 46 47 48 46 47 48 46 47 179.7709 -58.7688 58.2375 0.4646 -179.335 -63.5008 174.7861 58.1669 62.7171 -58.9961 -175.6152 179.6278 57.9146 -58.7046 -51.9489 68.7087 -171.8757 -178.9383 -58.2808 61.1348 64.0 -175.3424 -55.9268 52.3674 172.3458 -68.239 179.3754 -60.6463 58.769 -63.592 56.3864 175.8017 178.9144 60.6329 -62.6317 -58.9321 -177.2136 59.5218 56.796 -61.4855 175.2499 64.6013 -56.9487 -173.8614 -58.3568 -179.9069 63.1805 -174.1509 64.2991 -52.6136 59.0072 -64.0945 -179.6571 -177.5658 59.3324 -56.2301 -62.1427 174.7556 59.193 -176.2282 60.9213 -57.833 -54.0164 -176.867 64.3788 62.1246 -60.7259 -179.4801 -121.5465 57.2921 1.9605 -179.2009 118.2562 -62.9052 -132.1196 48.0885 -8.1533 172.0548 108.2512 -71.5407 65.8878 -171.9971 -56.4562 -172.9379 -50.8228 64.7181 -56.9148 65.2003 -179.2588 -124.2382 55.512 115.082 -65.1678 -1.5188 178.2313 178.8036 56.857 -59.5177 56.9786 -64.968 178.6573 -58.8913 179.1621 62.7874 179.2399 -0.5034 0.4302 -179.3131 59.4932 -60.501 178.7725 -178.9299 61.0759 -59.6506 -62.8079 177.1979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,10,11,17,13,12,16,14,8,5,6,9,4,7,3,15,2,1/E:(2,3)/CRV:7.3,8.3,16.3,17.1/rA:48OO1CCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s4;s5;s6;s3;s3;;s12;s8;s1s2s9;s12s14;s13;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307443 0.000000 3.794836 5.199815 0.000000 2.401692 4.215328 1.537372 0.000000 4.926409 4.355623 8.717808 7.307332 0.000000 3.730186 2.834736 7.450747 6.128111 1.534737 0.000000 1.430981 2.717155 2.563734 1.523970 6.228434 4.906163 0.000000 5.419316 5.232237 9.138668 7.684791 1.530841 2.596709 6.771556 0.000000 2.357038 2.413812 6.149385 4.742646 2.569835 1.527659 3.685173 3.208588 0.000000 4.312905 5.288817 1.530451 2.510742 9.069903 7.746110 3.008894 9.718758 6.564661 0.000000 4.390834 5.415969 1.529281 2.548138 9.143479 7.799657 3.112136 9.475211 6.627421 2.502358 0.000000 6.901849 6.467844 9.918523 8.743534 4.897454 4.983871 7.854259 3.911558 5.472191 10.779076 9.649279 0.000000 6.548688 6.066531 9.153665 8.143076 5.618598 5.280154 7.265356 4.881841 5.574274 10.047241 8.684212 1.531586 0.000000 5.922818 5.462836 9.491575 8.128517 2.527748 3.125918 7.143135 1.501090 3.890032 10.148752 9.589944 2.506770 3.592462 0.000000 1.363744 1.224363 4.919269 3.665433 3.919460 2.546157 2.363820 4.628515 1.508650 5.230670 5.331167 6.217004 5.953967 5.062018 0.000000 5.902033 5.681498 9.191173 7.887387 3.625566 3.861954 7.023677 2.511585 4.261352 10.013530 9.141502 1.501410 2.533174 1.340902 5.234565 0.000000 5.837444 4.929945 8.442240 7.504743 5.203059 4.537357 6.432197 4.889804 4.939967 9.161199 7.954419 2.553766 1.530317 3.737262 5.073101 3.088876 0.000000 6.069588 5.157744 8.036857 7.345846 6.453018 5.541608 6.332050 6.266763 5.726102 8.760725 7.301595 3.896662 2.520649 5.215021 5.468498 4.499588 1.520711 0.000000 4.544884 6.182459 1.097002 2.144770 9.449064 8.266833 3.482849 9.785005 6.886614 2.148501 2.144279 10.602905 9.865151 10.192822 5.776618 9.845364 9.271149 8.881131 0.000000 2.616348 4.612176 2.168973 1.097639 7.286554 6.206783 2.151236 7.443031 4.779477 3.464668 2.782688 8.243984 7.635386 7.813730 3.912110 7.424390 7.179560 7.039337 2.476447 0.000000 2.627044 4.611803 2.169428 1.097866 7.308341 6.253918 2.148186 7.735332 4.810451 2.777888 3.488932 9.237984 8.791839 8.369134 3.918833 8.241985 8.198687 8.190591 2.436114 1.744363 0.000000 5.022869 4.726576 8.780643 7.336377 1.097201 2.157055 6.362343 2.149498 2.781042 9.063367 9.380223 5.873389 6.617091 3.455549 4.160559 4.515539 6.232786 7.434602 9.448648 7.372691 7.173099 0.000000 5.812209 4.880794 9.571679 8.212438 1.097980 2.146761 7.036599 2.152486 3.486881 9.835269 9.942044 5.099787 5.897335 2.767671 4.679082 4.026871 5.409328 6.701946 10.356242 8.246206 8.245693 1.754668 0.000000 4.040155 2.830013 7.590250 6.356727 2.175601 1.096200 5.066986 2.849927 2.162178 7.952836 7.722599 4.244926 4.391656 2.808941 2.814479 3.368294 3.514792 4.533725 8.458332 6.371164 6.660015 3.071690 2.515225 0.000000 4.013502 2.697109 7.579602 6.349034 2.141307 1.097913 5.030333 3.503966 2.146931 7.656273 7.984719 5.907705 6.139105 4.055372 2.737310 4.879340 5.216867 6.096901 8.448679 6.608150 6.429716 2.487008 2.382389 1.748867 0.000000 2.054819 2.667175 2.846652 2.172011 6.447230 5.083711 1.094570 7.207079 4.013637 2.691905 3.534746 8.543532 7.993669 7.654207 2.618750 7.689605 7.024550 6.927033 3.809964 3.068722 2.500476 6.504930 7.165226 5.323530 4.969054 0.000000 2.059622 2.671803 2.828437 2.169983 6.444871 5.043650 1.094870 6.910130 3.998350 3.388958 2.792816 7.447160 6.679306 7.049813 2.624506 6.805034 5.778450 5.480020 3.824699 2.515799 3.066180 6.753863 7.186558 4.964576 5.218820 1.788046 0.000000 4.890448 5.168772 8.507664 7.019298 2.164633 2.877130 6.277351 1.096111 2.925268 9.192754 8.901575 4.149156 4.981410 2.153704 4.351379 2.648624 5.101434 6.368417 9.068189 6.687613 7.025905 2.481395 3.061820 3.233623 3.873083 6.815769 6.485246 0.000000 6.386952 6.245527 10.110899 8.630089 2.146770 3.513759 7.769101 1.096952 4.164629 10.678393 10.507285 4.465875 5.639715 2.113970 5.630079 3.163858 5.790651 7.223046 10.717345 8.378746 8.600880 2.430497 2.458759 3.841646 4.280551 8.176939 7.963713 1.755150 0.000000 2.607299 3.089520 6.288717 4.835286 2.766389 2.156503 3.964123 3.500326 1.095936 6.615679 6.997005 6.328693 6.559572 4.509277 2.115415 5.003487 6.008109 6.817160 6.931920 4.945240 4.650925 2.526347 3.723239 3.064844 2.516310 4.172387 4.529779 3.117061 4.267211 0.000000 2.556993 3.102935 6.207808 4.760180 2.860332 2.156080 3.907746 2.935386 1.095588 6.863553 6.587281 4.813972 4.924200 3.479963 2.115012 3.571513 4.543416 5.374288 6.860817 4.543719 4.901255 3.190023 3.862913 2.483420 3.052687 4.492419 4.114905 2.384381 3.928985 1.780767 0.000000 4.318742 5.433175 2.179615 2.697554 8.923930 7.689176 3.239109 9.636211 6.474478 1.095127 3.465386 11.084198 10.486449 10.221167 5.257534 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5.472142 5.476330 5.816791 5.487025 4.856744 0.000000 6.181128 4.804240 9.769141 8.503146 3.661918 3.823578 7.224250 2.555821 4.141523 10.259718 9.839271 1.514975 2.564491 1.358988 4.909046 0.000000 5.935018 3.738121 8.782133 7.885601 5.341158 4.565970 6.383096 5.044677 4.832053 8.953011 8.645758 2.599024 1.545388 3.905459 4.626321 3.171034 0.000000 6.107067 3.871469 8.337228 7.686518 6.587060 5.575966 6.190706 6.413793 5.597110 8.434457 8.002380 3.972427 2.571761 5.388157 4.980203 4.586853 1.543495 0.000000 4.565635 6.246608 1.110191 2.143812 9.340239 8.091400 3.501781 10.115428 6.952666 2.157884 2.158362 11.416225 10.729566 10.660047 5.852493 10.600992 9.800245 9.403535 0.000000 2.626760 4.620052 2.187771 1.107449 7.309870 6.183175 2.154614 7.909849 4.846396 3.527485 2.813678 9.387619 8.862417 8.522683 3.951081 8.446236 8.126918 7.992002 2.448100 0.000000 2.608059 4.614389 2.187561 1.107349 7.040959 5.855704 2.154161 7.959470 4.831926 2.807650 3.527306 9.739614 9.294222 8.625856 3.938723 8.780049 8.344784 8.284458 2.453238 1.779233 0.000000 4.930618 5.053516 8.657905 7.149624 1.109345 2.187464 6.373375 2.185556 2.824276 9.069434 9.409994 5.941859 6.688373 3.501824 4.249691 4.566391 6.359746 7.543196 9.192206 7.153793 6.836977 0.000000 5.703201 5.114693 9.426632 8.015375 1.109017 2.167792 6.994953 2.179491 3.521674 9.623205 10.118948 5.176377 6.013773 2.815354 4.706284 4.078232 5.595883 6.900489 10.099992 8.193727 7.760668 1.776175 0.000000 4.025810 2.731203 7.636441 6.364318 2.184439 1.105644 5.074060 2.841985 2.172454 7.811394 8.105069 4.152241 4.352234 2.757698 2.727981 3.286473 3.545764 4.607492 8.474206 6.639616 6.381194 3.101345 2.527942 0.000000 3.635982 3.280666 7.130792 5.799026 2.177740 1.107713 4.776981 3.547852 2.178521 7.213774 7.919044 5.880071 6.119601 4.077942 2.798350 4.861633 5.236330 6.114509 7.836155 6.161075 5.518009 2.534526 2.442500 1.778447 0.000000 2.118128 2.690233 2.898829 2.209292 6.350181 4.871124 1.104536 7.195112 4.113308 2.872122 3.563960 8.093954 7.421008 7.435933 2.708835 7.433351 6.267843 6.012879 3.880595 3.101079 2.541509 6.555846 6.947102 4.969139 4.602592 0.000000 2.119910 2.690539 2.913969 2.209175 6.625135 5.241322 1.104444 7.115780 4.106275 3.601727 2.878618 7.650753 6.860894 7.294947 2.707198 7.015537 5.967623 5.603111 3.887372 2.529329 3.099823 6.861887 7.408474 5.281372 5.341596 1.790030 0.000000 5.189075 4.858555 8.985366 7.513734 2.202844 2.909760 6.566962 1.107594 2.906526 9.641590 9.343734 4.191627 5.023801 2.157121 4.271907 2.676824 5.211755 6.457776 9.610479 7.301313 7.561632 2.524040 3.102288 3.248489 3.922129 6.968554 6.658211 0.000000 6.555793 6.100830 10.405284 8.915802 2.170366 3.537445 7.960204 1.110053 4.166257 10.921548 10.888125 4.588491 5.772882 2.160186 5.587838 3.253809 5.987456 7.411631 11.023912 8.797404 8.821591 2.464289 2.476890 3.841548 4.337031 8.213948 8.162741 1.773523 0.000000 2.414317 3.328394 6.135257 4.603159 2.867324 2.206611 3.909807 3.595641 1.103327 6.749425 6.818907 6.288279 6.460915 4.549828 2.153045 4.989236 5.931827 6.673215 6.671066 4.525324 4.448768 2.659375 3.837343 3.101467 2.539532 4.345365 4.397819 3.208301 4.392255 0.000000 3.035985 2.850556 6.789845 5.367332 2.810847 2.181556 4.341997 2.823621 1.107574 7.456712 7.112328 4.683125 4.816696 3.355710 2.126049 3.427584 4.521215 5.358416 7.480234 5.225241 5.543904 3.143722 3.835770 2.526779 3.091203 4.802161 4.403813 2.256110 3.823535 1.784500 0.000000 4.510401 5.717895 2.206928 2.791064 8.792341 7.432342 3.431537 9.837376 6.714358 1.106272 3.523689 11.119749 10.453843 10.278154 5.534001 10.398762 9.257606 8.883472 2.536978 3.791625 2.563330 8.746300 9.318009 7.723958 6.893208 3.041368 4.147589 9.602044 10.761898 6.576824 7.508905 0.000000 4.306102 4.887690 2.210217 2.926241 8.677635 7.194428 2.925075 9.560925 6.471422 1.106215 2.809489 10.205647 9.346493 9.754317 5.063701 9.683558 8.123579 7.526858 3.095834 3.932453 3.281872 8.843059 9.213380 7.244578 6.810816 2.367474 3.237020 9.324718 10.577852 6.612693 7.131631 1.788970 0.000000 5.553484 6.530464 2.198207 3.536986 10.136245 8.712048 4.191116 11.037306 7.875498 1.105753 2.818016 11.865654 11.006263 11.347240 6.543174 11.281034 9.840099 9.207401 2.473633 4.358319 3.781573 10.174071 10.715495 8.873963 8.299362 3.921166 4.504704 10.722738 12.020434 7.843711 8.522668 1.787654 1.781404 0.000000 4.533319 5.715806 2.206375 2.792830 9.313804 8.053547 3.423730 9.733986 6.735803 3.523490 1.106202 10.333766 9.468857 10.055781 5.547771 9.683579 8.749583 8.176010 2.534352 2.572720 3.796202 9.349363 10.186123 8.233975 8.120125 4.115385 3.033069 9.089071 10.710147 6.704386 6.918328 4.383437 3.829398 3.836104 0.000000 5.561002 6.522227 2.198232 3.537086 10.407251 9.031892 4.182643 10.977467 7.882109 2.814229 1.105748 11.424090 10.449732 11.221104 6.544833 10.886128 9.548475 8.795947 2.477390 3.788273 4.359441 10.487318 11.174274 9.138486 8.935118 4.464455 3.930033 10.447043 11.988362 7.905312 8.213004 3.835322 3.163711 2.627215 1.788138 0.000000 4.309968 4.875454 2.209264 2.920723 8.985304 7.571939 2.909763 9.486160 6.473534 2.812339 1.106156 9.689510 8.687513 9.603689 5.061601 9.219263 7.770532 7.023605 3.095824 3.285000 3.924810 9.192980 9.735367 7.561453 7.564531 3.183988 2.376884 9.001297 10.535060 6.677924 6.754395 3.829462 2.615360 3.174991 1.788950 1.781623 0.000000 8.011932 6.371994 11.345534 10.209943 5.741786 5.887491 8.868403 4.566121 6.189091 11.821063 11.196750 1.110928 2.176237 3.231750 6.731311 2.152347 3.530744 4.742580 12.234842 10.142344 10.615867 6.664614 5.988449 5.181401 6.872031 9.048298 8.470560 4.678344 5.004399 7.080046 5.420757 12.080040 11.149617 12.778206 11.019356 12.182409 10.462901 0.000000 7.642611 5.799897 11.036124 9.906787 5.010857 5.075655 8.488131 4.198113 5.761423 11.299086 11.052148 1.108363 2.191017 2.682936 6.265331 2.157523 2.826502 4.259313 11.969567 10.018926 10.199649 6.062405 4.994697 4.214067 5.898125 8.466950 8.234215 4.671639 4.709679 6.723080 5.274635 11.453987 10.562416 12.271448 11.040321 12.034074 10.285646 1.780903 0.000000 7.778137 5.734124 10.586951 9.708459 6.715747 6.300272 8.255741 5.963581 6.512151 10.886857 10.260589 2.181785 1.109755 4.598564 6.505858 3.498736 2.179880 2.790898 11.585064 9.803162 10.252737 7.734781 6.950894 5.349270 7.120160 8.271832 7.698575 6.064619 6.698304 7.562591 5.923201 11.277502 10.069603 11.734687 10.227609 11.134088 9.367345 2.434039 2.546584 0.000000 6.478059 4.713587 9.337981 8.389137 5.937857 5.451691 7.023841 5.132142 5.299515 9.835257 8.991845 2.187610 1.110544 4.055179 5.305880 2.786706 2.179778 2.805459 10.274604 8.348262 8.977181 6.833619 6.438988 4.681280 6.377674 7.235079 6.424794 4.944826 5.971534 6.285089 4.558314 10.253257 9.132066 10.712592 8.832046 9.916568 8.188143 2.531932 3.102992 1.776430 0.000000 6.766582 5.429745 10.493331 9.174102 2.877827 3.476368 7.904994 2.230412 4.510471 10.766217 10.826985 2.784969 3.972707 1.102739 5.469060 2.121309 4.060182 5.588124 11.311532 9.279511 9.222346 3.880639 2.690869 2.989122 4.249173 7.904552 7.952736 3.123829 2.600200 5.252761 4.241100 10.707354 10.178767 11.823322 10.819311 11.877797 10.238014 3.493522 2.444593 4.738667 4.592192 0.000000 5.789083 4.662271 9.298930 8.027749 3.940598 4.004089 6.832830 2.779388 3.900131 9.938374 9.290458 2.226874 2.866494 2.121978 4.641789 1.103645 3.554735 4.757127 10.086022 7.847501 8.375247 4.679531 4.600308 3.644198 5.099163 7.195352 6.550702 2.434907 3.519131 4.669242 2.973404 10.137778 9.432072 10.947768 9.028794 10.343369 8.722697 2.601275 3.122678 3.844778 2.639193 3.096744 0.000000 6.531740 4.297128 9.420159 8.523132 5.396170 4.714847 7.005462 5.216387 5.302222 9.446865 9.391926 2.815180 2.176236 3.982075 5.184901 3.516534 1.110081 2.183045 10.448283 8.855671 8.885319 6.472283 5.427053 3.620289 5.260451 6.751744 6.707248 5.602072 6.076159 6.394040 5.132834 9.666329 8.577750 10.336001 9.581603 10.279555 8.511228 3.784548 2.588206 2.536420 3.092660 3.828015 4.169412 0.000000 4.910743 2.785615 7.973638 6.972385 4.427785 3.530213 5.488020 4.282269 3.732991 8.193801 7.963919 2.850123 2.186522 3.384569 3.568011 2.848913 1.106658 2.170617 8.958007 7.203261 7.370431 5.397679 4.792339 2.562854 4.224647 5.417944 5.178190 4.401954 5.306201 4.834810 3.491869 8.433946 7.433230 9.137525 8.054688 8.921796 7.167436 3.874118 3.169310 3.098386 2.534324 3.689573 3.125175 1.776046 0.000000 5.777914 3.747491 7.825841 7.214202 6.820201 5.775137 5.783526 6.570343 5.495552 8.082831 7.344477 4.292110 2.831638 5.676836 4.784343 4.747414 2.194577 1.106484 8.867681 7.413815 7.920187 7.692492 7.293110 4.933080 6.381543 5.768054 5.049346 6.425411 7.596390 6.517023 5.147707 8.628469 7.235864 8.831493 7.416688 8.135295 6.375456 4.950463 4.820261 3.141837 2.611284 6.070368 4.658185 3.107284 2.536794 0.000000 7.205755 4.970281 9.284030 8.715581 7.497917 6.573165 7.231920 7.234194 6.670259 9.333139 8.861547 4.296472 2.850032 6.073478 6.087256 5.201572 2.203568 1.107282 10.361096 9.026047 9.339827 8.494155 7.735489 5.561494 7.110931 7.022704 6.601483 7.322483 8.174889 7.753642 6.390268 9.819295 8.386717 10.046728 9.045585 9.591207 7.842474 4.912608 4.482037 2.616010 3.185283 6.173632 5.442357 2.549048 3.103336 1.788964 0.000000 5.791124 3.524954 7.778513 7.221775 6.659778 5.483149 5.719068 6.742665 5.553915 7.703668 7.527751 4.789608 3.531680 5.839805 4.741549 5.242142 2.197389 1.104833 8.869665 7.667011 7.776002 7.582532 6.919941 4.535734 5.832100 5.369975 5.215884 6.844135 7.774482 6.602135 5.530021 8.122162 6.739152 8.450314 7.841175 8.279607 6.529468 5.664809 4.948331 3.812123 3.812069 5.967853 5.452679 2.533468 2.499802 1.782548 1.792243 0.000000 0.5405205 0.1461860 0.1224760 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 228 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 11976 LenP2D= 36412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.37D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 230 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.528523368730 -776.608417001793 -0.079893633063 -776.929775105343 -0.321358103550 -775.760354888830 1.169420216513 -776.945422350625 -1.185067461795 -777.072573909802 -0.127151559177 -777.074672547412 -0.002098637610 -777.074945237426 -0.000272690014 -777.074970395124 -0.000025157698 -777.075363957918 -0.000393562794 -777.075364147867 -0.000000189949 -777.075365250644 -0.000001102777 -777.075365988228 -0.000000737583 -777.075366059676 -0.000000071448 -777.075366062239 -0.000000002563 -777.075366062329 -0.000000000090 -777.075366062350 -0.000000000021 -777.075366062 17 7.740246627856e+02 -4.462569575079e+03 1.584213865259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194326 IEndB= 194326 NGot= 402653184 MDV= 402533339 LenX= 402533339 LenY= 402475298 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. -3.12877532e-01 -4.40168887e-02 -6.78378277e-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 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005577192 -0.009477727 -0.020250242 -0.012964912 0.016977075 0.039996481 0.006001782 -0.003290209 0.009217674 0.003807185 -0.001364047 -0.006873665 -0.002993062 -0.002030599 0.002887345 -0.001160657 -0.002473368 0.006281436 -0.024264394 0.011651485 0.001532111 0.002540018 0.000295394 0.000677796 0.005411057 -0.001368857 -0.001281610 -0.010460854 -0.000751836 -0.000891140 -0.001707062 0.004290904 -0.004536053 0.000662252 0.000070122 -0.005804294 0.000932371 -0.001922044 0.002258062 -0.004794885 -0.010764538 -0.003206573 0.032260097 -0.016750055 -0.021221663 0.006222082 0.010361259 0.002609312 -0.001015541 0.003537588 -0.003200751 -0.003228779 0.001368767 0.004824558 -0.003561324 -0.000860580 -0.006121980 0.004530866 0.004362606 -0.004163223 -0.002096964 -0.006743087 -0.000271019 -0.002838687 -0.007804955 -0.001647304 0.004730633 -0.001126527 0.005167207 0.002672515 0.005957833 0.000784849 -0.002792534 -0.001305925 0.005551368 -0.003027145 -0.000083224 0.007039459 0.000332568 0.005655640 0.005429681 -0.003194333 0.002923634 -0.006041283 0.004670202 -0.007630581 -0.002809255 -0.001403617 -0.005664091 -0.007064549 -0.000655815 0.000197894 -0.008691043 -0.000752536 -0.007400096 -0.000030097 0.003946581 0.000657782 0.005102009 -0.006665930 0.002046222 0.002128492 0.004161150 0.004703264 -0.004669289 -0.005467734 0.003999962 0.001211335 0.003666679 0.000281992 0.005784737 0.005760157 0.003925032 -0.006661487 0.003650753 -0.003059117 0.005268579 0.002931668 0.007455987 0.001066380 -0.005133277 0.001806387 -0.005709588 0.005273227 -0.000380455 0.007843293 -0.006633015 0.000879297 -0.007229038 0.005458462 -0.003585581 0.005127026 -0.001481946 -0.007936160 -0.001263959 -0.004891624 0.002597300 -0.005089199 0.003116376 0.007030544 0.001059338 -0.005129246 0.000739688 0.005879775 0.039996481 0.007365121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.088996288538 -777.089024793918 -0.000028505380 -777.089024758399 0.000000035519 -777.089024837160 -0.000000078761 -777.089024855643 -0.000000018483 -777.089024859169 -0.000000003526 -777.089024859382 -0.000000000213 -777.089024859434 -0.000000000052 -777.089024859 8 7.728853082996e+02 -4.443510262353e+03 1.575560535856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194326 IEndB= 194326 NGot= 402653184 MDV= 402533339 LenX= 402533339 LenY= 402475298 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799456 -18.753231 -10.020599 -9.947298 -9.908551 -9.905901 -9.896399 -9.893644 -9.893264 -9.892524 -9.889858 -9.889296 -9.886103 -9.883888 -9.883866 -9.878784 -9.868899 -9.862481 -0.999049 -0.921442 -0.740227 -0.734584 -0.717054 -0.695033 -0.674510 -0.657444 -0.627807 -0.615054 -0.594960 -0.574177 -0.548851 -0.516742 -0.501129 -0.494963 -0.491336 -0.482123 -0.439751 -0.435296 -0.417476 -0.411305 -0.406146 -0.394130 -0.384216 -0.383196 -0.381962 -0.374051 -0.364882 -0.362460 -0.355256 -0.352648 -0.339663 -0.335008 -0.334129 -0.325046 -0.312529 -0.306925 -0.306154 -0.303517 -0.293725 -0.289667 -0.285291 -0.284795 -0.277546 -0.277071 -0.276113 -0.273549 -0.264708 -0.260147 -0.250719 -0.219560 -0.201594 -0.039614 -0.007989 0.047161 0.078355 0.089596 0.094440 0.096774 0.102065 0.104528 0.104624 0.112800 0.119151 0.126148 0.131278 0.137021 0.137812 0.142604 0.145597 0.146205 0.150377 0.152999 0.155828 0.163392 0.169376 0.170745 0.172701 0.176108 0.181107 0.183176 0.189043 0.190291 0.194805 0.195916 0.198584 0.201175 0.203063 0.210558 0.214834 0.215443 0.220486 0.223906 0.230906 0.234005 0.246999 0.251917 0.259392 0.263600 0.266419 0.275773 0.281383 0.282880 0.287826 0.292986 0.296833 0.304691 0.306543 0.315078 0.321801 0.324039 0.332248 0.337740 0.342597 0.348140 0.350693 0.358380 0.364979 0.367080 0.380414 0.381639 0.389514 0.398164 0.407140 0.421996 0.425372 0.433281 0.439196 0.444733 0.445585 0.450832 0.460436 0.469863 0.475937 0.481040 0.491226 0.506339 0.512578 0.515464 0.516403 0.554028 0.564653 0.568365 0.580811 0.609242 0.620969 0.627379 0.637531 0.666211 0.710476 0.720965 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13244 0.85923 0.95428 0.89826 0.98803 1.19026 1.22892 0.16489 0.40958 0.44086 1.13253 0.85916 0.97486 0.85935 1.29262 1.05616 1.02879 0.44802 0.26541 0.33088 1.17436 0.81422 0.72398 0.55515 0.87422 0.86182 0.86192 0.10283 0.03736 0.02840 1.17429 0.81420 0.72454 0.63231 0.85139 0.89889 0.91345 0.05303 0.16297 0.18457 1.17433 0.81424 0.72462 0.63044 0.86882 0.88330 0.89246 0.10281 0.16068 0.14163 1.17429 0.81425 0.72359 0.63286 0.87213 0.91466 0.86933 0.09549 0.14194 0.12813 1.17442 0.81417 0.74695 0.62387 0.77107 0.85792 0.95074 0.02955 0.12908 0.19377 1.17429 0.81423 0.72475 0.65050 0.88524 0.89083 0.88924 0.14920 0.14116 0.15338 1.17423 0.81417 0.72551 0.65885 0.89047 0.89764 0.90052 0.13375 0.17206 0.14979 1.17426 0.81435 0.72475 0.69524 0.91593 0.91758 0.86773 0.23192 0.23379 0.13416 1.17426 0.81435 0.72473 0.69566 0.91820 0.87324 0.91005 0.23363 0.14538 0.22084 1.17429 0.81420 0.72491 0.65846 0.88456 0.86959 0.90999 0.14902 0.10030 0.18441 1.17434 0.81426 0.72624 0.61551 0.87668 0.87198 0.89325 0.09625 0.13348 0.15295 1.17447 0.81410 0.75520 0.47637 0.80175 0.90434 0.87046 0.21336 0.01863 0.15977 1.17468 0.81389 0.80943 0.25267 0.82534 0.84277 0.75436 0.05083 0.08702 0.13172 1.17449 0.81410 0.75772 0.47560 0.79725 0.90827 0.86485 0.19721 0.01639 0.15924 1.17430 0.81428 0.72453 0.61079 0.88054 0.89051 0.88329 0.09687 0.13431 0.14175 1.17427 0.81437 0.72551 0.68371 0.89998 0.88245 0.91579 0.18392 0.16852 0.23469 0.51748 0.27668 0.51286 0.27373 0.51267 0.27414 0.51400 0.28875 0.51401 0.28065 0.51086 0.24851 0.51425 0.28255 0.51455 0.24759 0.51450 0.24875 0.51486 0.28273 0.51097 0.28565 0.51026 0.25084 0.50764 0.25708 0.51106 0.27370 0.51145 0.27729 0.51086 0.27448 0.51111 0.27374 0.51085 0.27471 0.51156 0.27623 0.51082 0.28745 0.51292 0.28836 0.51420 0.29465 0.51355 0.30051 0.51553 0.25994 0.51563 0.27309 0.51400 0.30589 0.51237 0.24570 0.51093 0.28320 0.51130 0.29331 0.51082 0.26712 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 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266741 -0.247769 -0.034256 -0.409627 -0.393319 -0.366670 -0.291546 -0.472824 -0.516994 -0.709715 -0.710335 -0.469734 -0.354934 -0.188442 0.257282 -0.165124 -0.351156 -0.683206 0.205841 0.213406 0.213184 0.197256 0.205338 0.240634 0.203204 0.237864 0.236753 0.202413 0.203380 0.238905 0.235280 0.215246 0.211254 0.214656 0.215152 0.214439 0.212212 0.201734 0.198720 0.191145 0.185942 0.224526 0.211284 0.180104 0.241926 0.205866 0.195393 0.222058 0.00000 -5.71223270e-01 -5.04430703e-01 -3.25254669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4519 -1.2821 -0.8267 2.1060 -103.5944 -113.0658 -113.5438 -2.0950 1.6673 -2.5660 6.4735 -2.9978 -3.4758 -2.0950 1.6673 -2.5660 -75.5876 -54.6686 13.1096 9.3467 -4.4611 15.5868 1.6620 -14.3029 4.6698 -0.7262 -9165.6216 -2390.9148 -597.8878 23.9160 13.5712 0.1656 -168.5627 -81.2396 -174.8610 -1930.3921 -1673.5503 -496.2431 -73.1458 -37.7378 6.0187 0 -777.0890249 4.328E-9 7.132E-6 4.8129182,-2.2287671,-2.5841511,-1.5576166,1.2396007,-1.9077574 C01 [X(C16H30O2)] -0.5712233 -0.5044307 -0.3252547 @ 0.000025504 -0.000019632 0.000008098 0.000002889 -0.000016050 -0.000009012 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0.000009332 -0.000001851 -0.000007254 0.000003931 -0.000004257 0.000000724 0.000003253 -0.000003556 0.000002843 0.000006775 -0.000004298 0.000003149 0.000000948 -0.000005269 0.000004442 0.000002525 0.000001644 -0.000003373 -0.000002324 0.000000756 -0.000000375 -0.000001530 0.000002251 -0.000002292 -0.000003550 0.000002799 -0.000001831 -0.000002084 0.000000516 -0.000001109 -0.000003554 0.000000139 -0.000001166 -0.000003596 -0.000000745 -0.000001178 -0.000002422 0.000003091 -0.000000453 -0.000001601 0.000000968 -0.000002832 0.000000006 0.000001404 0.000009192 -0.000004276 -0.000000848 0.000003213 -0.000009974 0.000000567 -0.000005062 -0.000004022 -0.000000994 0.000000712 -0.000003562 -0.000001450 0.000003227 0.000000121 224.1699999999999 AuxInfo=1/0/N:18,10,11,17,13,12,16,14,8,5,6,9,4,7,3,15,2,1/E:(2,3)/CRV:7.3,8.3,16.3,17.1/rA:48OO1CCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s4;s5;s6;s3;s3;;s12;s8;s1s2s9;s12s14;s13;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000114601 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,10,11,17,13,12,16,14,8,5,6,9,4,7,3,15,2,1/E:(2,3)/CRV:7.3,8.3,16.3,17.1/rA:48OO1CCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s4;s5;s6;s3;s3;;s12;s8;s1s2s9;s12s14;s13;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25969.inp" -scrdir="/scratch/" chk=000114601-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114601 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000257 0.000080 0.072705 0.024906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.804746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.9753916113 240 552 240 71 71 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 48 48 48 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 0 224.1699999999999 AuxInfo=1/0/N:18,10,11,17,13,12,16,14,8,5,6,9,4,7,3,15,2,1/E:(2,3)/CRV:7.3,8.3,16.3,17.1/rA:48OO1CCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s4;s5;s6;s3;s3;;s12;s8;s1s2s9;s12s14;s13;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329672 0.000000 3.855520 5.284411 0.000000 2.421923 4.243793 1.556622 0.000000 4.883349 4.495423 8.690596 7.233706 0.000000 3.614402 3.027314 7.358165 5.974345 1.546450 0.000000 1.497106 2.750894 2.593944 1.530698 6.251571 4.865408 0.000000 5.593422 5.006416 9.445210 7.987161 1.557152 2.611296 6.954670 0.000000 2.409513 2.472168 6.264129 4.815196 2.585351 1.550238 3.797166 3.189287 0.000000 4.475335 5.524541 1.549038 2.582005 9.034078 7.618625 3.152364 9.944897 6.783066 0.000000 4.485414 5.518986 1.548866 2.581356 9.329806 7.974091 3.143875 9.881599 6.791736 2.553235 0.000000 7.145312 5.404612 10.504779 9.371210 4.950774 4.939861 7.989329 3.978046 5.335033 10.898143 10.433343 0.000000 6.773859 4.811241 9.758592 8.791723 5.693175 5.255903 7.355804 4.966545 5.419117 10.110133 9.523572 1.555365 0.000000 6.110897 4.937194 9.872904 8.520700 2.560950 3.112608 7.298426 1.515768 3.821284 10.284638 10.151606 2.558733 3.684807 0.000000 1.398256 1.254764 5.032481 3.725625 3.927660 2.541833 2.457373 4.547501 1.517908 5.472142 5.476330 5.816791 5.487026 4.856745 0.000000 6.181128 4.804239 9.769141 8.503146 3.661918 3.823578 7.224250 2.555821 4.141524 10.259718 9.839271 1.514975 2.564490 1.358988 4.909046 0.000000 5.935018 3.738120 8.782132 7.885601 5.341158 4.565970 6.383096 5.044677 4.832053 8.953010 8.645757 2.599024 1.545388 3.905459 4.626320 3.171034 0.000000 6.107067 3.871469 8.337229 7.686518 6.587060 5.575966 6.190707 6.413793 5.597110 8.434458 8.002380 3.972426 2.571762 5.388157 4.980203 4.586853 1.543495 0.000000 4.565635 6.246608 1.110190 2.143812 9.340239 8.091400 3.501780 10.115428 6.952666 2.157883 2.158363 11.416225 10.729566 10.660047 5.852492 10.600991 9.800244 9.403535 0.000000 2.626760 4.620053 2.187771 1.107449 7.309871 6.183175 2.154613 7.909850 4.846395 3.527484 2.813677 9.387618 8.862418 8.522683 3.951081 8.446236 8.126918 7.992003 2.448099 0.000000 2.608059 4.614389 2.187561 1.107349 7.040959 5.855704 2.154160 7.959470 4.831925 2.807649 3.527306 9.739614 9.294222 8.625856 3.938723 8.780049 8.344784 8.284459 2.453238 1.779233 0.000000 4.930618 5.053516 8.657905 7.149624 1.109345 2.187464 6.373375 2.185555 2.824277 9.069434 9.409993 5.941858 6.688373 3.501824 4.249691 4.566392 6.359746 7.543196 9.192206 7.153793 6.836977 0.000000 5.703201 5.114693 9.426631 8.015375 1.109016 2.167791 6.994953 2.179490 3.521674 9.623204 10.118948 5.176376 6.013772 2.815354 4.706284 4.078232 5.595882 6.900489 10.099992 8.193727 7.760668 1.776174 0.000000 4.025810 2.731202 7.636441 6.364317 2.184439 1.105644 5.074060 2.841986 2.172454 7.811393 8.105069 4.152240 4.352234 2.757698 2.727981 3.286473 3.545764 4.607492 8.474206 6.639616 6.381194 3.101345 2.527943 0.000000 3.635982 3.280666 7.130792 5.799026 2.177740 1.107713 4.776981 3.547852 2.178521 7.213773 7.919044 5.880070 6.119601 4.077943 2.798350 4.861633 5.236329 6.114509 7.836154 6.161075 5.518009 2.534526 2.442500 1.778447 0.000000 2.118128 2.690233 2.898830 2.209292 6.350181 4.871123 1.104536 7.195112 4.113307 2.872123 3.563960 8.093953 7.421008 7.435933 2.708835 7.433351 6.267842 6.012879 3.880596 3.101079 2.541509 6.555845 6.947102 4.969138 4.602592 0.000000 2.119909 2.690539 2.913969 2.209175 6.625136 5.241322 1.104445 7.115780 4.106275 3.601727 2.878618 7.650752 6.860895 7.294947 2.707198 7.015537 5.967622 5.603111 3.887372 2.529329 3.099823 6.861887 7.408474 5.281371 5.341596 1.790030 0.000000 5.189075 4.858555 8.985365 7.513734 2.202844 2.909761 6.566962 1.107594 2.906526 9.641590 9.343734 4.191627 5.023801 2.157121 4.271907 2.676824 5.211755 6.457776 9.610479 7.301313 7.561632 2.524040 3.102288 3.248489 3.922129 6.968554 6.658211 0.000000 6.555793 6.100830 10.405283 8.915802 2.170366 3.537445 7.960204 1.110053 4.166258 10.921549 10.888125 4.588491 5.772882 2.160186 5.587838 3.253810 5.987457 7.411631 11.023911 8.797404 8.821591 2.464289 2.476890 3.841549 4.337031 8.213948 8.162741 1.773523 0.000000 2.414317 3.328395 6.135256 4.603159 2.867324 2.206611 3.909806 3.595642 1.103326 6.749424 6.818907 6.288279 6.460916 4.549829 2.153046 4.989237 5.931827 6.673216 6.671065 4.525324 4.448768 2.659375 3.837342 3.101467 2.539533 4.345364 4.397819 3.208301 4.392255 0.000000 3.035986 2.850556 6.789845 5.367333 2.810847 2.181556 4.341998 2.823621 1.107574 7.456712 7.112328 4.683125 4.816696 3.355710 2.126049 3.427583 4.521214 5.358416 7.480234 5.225242 5.543904 3.143722 3.835769 2.526779 3.091203 4.802161 4.403814 2.256110 3.823534 1.784500 0.000000 4.510401 5.717896 2.206929 2.791064 8.792342 7.432343 3.431537 9.837376 6.714358 1.106271 3.523690 11.119749 10.453844 10.278154 5.534002 10.398762 9.257606 8.883472 2.536979 3.791625 2.563331 8.746301 9.318009 7.723958 6.893209 3.041369 4.147589 9.602044 10.761898 6.576824 7.508906 0.000000 4.306102 4.887691 2.210218 2.926241 8.677636 7.194428 2.925075 9.560926 6.471423 1.106215 2.809489 10.205647 9.346494 9.754318 5.063702 9.683558 8.123579 7.526859 3.095834 3.932453 3.281873 8.843060 9.213380 7.244578 6.810816 2.367475 3.237020 9.324718 10.577853 6.612693 7.131632 1.788970 0.000000 5.553484 6.530465 2.198208 3.536985 10.136245 8.712047 4.191116 11.037306 7.875498 1.105753 2.818017 11.865653 11.006263 11.347240 6.543173 11.281033 9.840098 9.207401 2.473633 4.358319 3.781573 10.174071 10.715495 8.873963 8.299362 3.921166 4.504704 10.722738 12.020434 7.843711 8.522668 1.787653 1.781404 0.000000 4.533318 5.715806 2.206374 2.792830 9.313804 8.053547 3.423730 9.733986 6.735803 3.523489 1.106202 10.333765 9.468857 10.055781 5.547770 9.683578 8.749583 8.176010 2.534352 2.572719 3.796202 9.349362 10.186122 8.233974 8.120124 4.115385 3.033069 9.089071 10.710147 6.704385 6.918328 4.383437 3.829397 3.836104 0.000000 5.561002 6.522228 2.198233 3.537086 10.407251 9.031893 4.182643 10.977468 7.882109 2.814229 1.105749 11.424090 10.449733 11.221105 6.544833 10.886128 9.548475 8.795947 2.477390 3.788273 4.359441 10.487318 11.174275 9.138487 8.935119 4.464456 3.930033 10.447043 11.988362 7.905313 8.213005 3.835322 3.163712 2.627215 1.788138 0.000000 4.309967 4.875454 2.209264 2.920723 8.985304 7.571939 2.909764 9.486160 6.473534 2.812340 1.106156 9.689509 8.687514 9.603689 5.061601 9.219262 7.770531 7.023605 3.095824 3.285000 3.924810 9.192980 9.735367 7.561452 7.564530 3.183988 2.376884 9.001297 10.535060 6.677924 6.754396 3.829462 2.615360 3.174990 1.788950 1.781623 0.000000 8.011932 6.371993 11.345534 10.209942 5.741785 5.887491 8.868403 4.566120 6.189091 11.821063 11.196750 1.110929 2.176236 3.231749 6.731310 2.152346 3.530744 4.742579 12.234841 10.142344 10.615866 6.664613 5.988448 5.181400 6.872030 9.048297 8.470559 4.678344 5.004399 7.080046 5.420756 12.080039 11.149617 12.778205 11.019355 12.182409 10.462901 0.000000 7.642611 5.799896 11.036124 9.906787 5.010857 5.075655 8.488132 4.198113 5.761424 11.299087 11.052148 1.108363 2.191016 2.682935 6.265331 2.157523 2.826502 4.259313 11.969567 10.018926 10.199649 6.062405 4.994697 4.214067 5.898125 8.466950 8.234215 4.671639 4.709679 6.723081 5.274635 11.453988 10.562417 12.271448 11.040321 12.034075 10.285646 1.780903 0.000000 7.778137 5.734123 10.586951 9.708459 6.715747 6.300272 8.255742 5.963581 6.512152 10.886857 10.260589 2.181785 1.109756 4.598564 6.505858 3.498736 2.179880 2.790897 11.585064 9.803162 10.252737 7.734781 6.950894 5.349270 7.120160 8.271831 7.698575 6.064620 6.698305 7.562591 5.923201 11.277502 10.069603 11.734686 10.227609 11.134088 9.367345 2.434039 2.546584 0.000000 6.478059 4.713586 9.337981 8.389137 5.937857 5.451691 7.023841 5.132142 5.299515 9.835257 8.991844 2.187610 1.110545 4.055179 5.305880 2.786706 2.179778 2.805458 10.274604 8.348262 8.977181 6.833619 6.438988 4.681280 6.377674 7.235078 6.424794 4.944827 5.971535 6.285090 4.558314 10.253257 9.132066 10.712591 8.832046 9.916568 8.188142 2.531933 3.102993 1.776430 0.000000 6.766582 5.429745 10.493330 9.174102 2.877826 3.476367 7.904994 2.230411 4.510472 10.766217 10.826985 2.784969 3.972707 1.102739 5.469060 2.121310 4.060182 5.588124 11.311531 9.279511 9.222345 3.880638 2.690869 2.989122 4.249173 7.904551 7.952736 3.123829 2.600200 5.252761 4.241100 10.707355 10.178767 11.823322 10.819310 11.877797 10.238014 3.493522 2.444594 4.738668 4.592193 0.000000 5.789083 4.662270 9.298930 8.027749 3.940598 4.004089 6.832830 2.779388 3.900132 9.938374 9.290458 2.226874 2.866493 2.121978 4.641790 1.103645 3.554735 4.757127 10.086021 7.847501 8.375247 4.679531 4.600308 3.644198 5.099163 7.195352 6.550702 2.434907 3.519131 4.669243 2.973404 10.137778 9.432072 10.947768 9.028794 10.343370 8.722696 2.601274 3.122678 3.844778 2.639194 3.096744 0.000000 6.531740 4.297128 9.420159 8.523132 5.396170 4.714847 7.005463 5.216387 5.302223 9.446865 9.391926 2.815179 2.176237 3.982075 5.184901 3.516534 1.110081 2.183045 10.448283 8.855671 8.885319 6.472283 5.427053 3.620289 5.260451 6.751744 6.707249 5.602073 6.076160 6.394040 5.132835 9.666330 8.577751 10.336001 9.581603 10.279555 8.511227 3.784548 2.588206 2.536420 3.092660 3.828015 4.169413 0.000000 4.910742 2.785614 7.973638 6.972384 4.427784 3.530212 5.488020 4.282269 3.732991 8.193801 7.963918 2.850123 2.186523 3.384569 3.568010 2.848913 1.106658 2.170617 8.958007 7.203260 7.370431 5.397678 4.792338 2.562853 4.224646 5.417943 5.178190 4.401954 5.306202 4.834810 3.491869 8.433946 7.433230 9.137524 8.054687 8.921796 7.167436 3.874118 3.169310 3.098386 2.534325 3.689573 3.125176 1.776047 0.000000 5.777914 3.747490 7.825841 7.214201 6.820201 5.775136 5.783525 6.570344 5.495552 8.082831 7.344476 4.292110 2.831639 5.676836 4.784343 4.747414 2.194577 1.106484 8.867680 7.413815 7.920186 7.692492 7.293109 4.933079 6.381543 5.768053 5.049346 6.425411 7.596390 6.517023 5.147707 8.628469 7.235864 8.831492 7.416687 8.135295 6.375455 4.950464 4.820262 3.141837 2.611284 6.070368 4.658185 3.107284 2.536795 0.000000 7.205755 4.970280 9.284030 8.715581 7.497918 6.573165 7.231921 7.234194 6.670260 9.333139 8.861547 4.296472 2.850033 6.073479 6.087256 5.201572 2.203569 1.107282 10.361095 9.026047 9.339827 8.494155 7.735490 5.561494 7.110931 7.022704 6.601484 7.322483 8.174890 7.753643 6.390268 9.819295 8.386718 10.046728 9.045585 9.591207 7.842474 4.912608 4.482038 2.616010 3.185283 6.173632 5.442357 2.549048 3.103337 1.788964 0.000000 5.791124 3.524954 7.778513 7.221775 6.659778 5.483148 5.719068 6.742664 5.553916 7.703669 7.527751 4.789607 3.531680 5.839805 4.741549 5.242141 2.197389 1.104833 8.869665 7.667011 7.776002 7.582531 6.919940 4.535734 5.832099 5.369975 5.215884 6.844135 7.774482 6.602135 5.530021 8.122162 6.739153 8.450314 7.841175 8.279607 6.529467 5.664808 4.948330 3.812123 3.812068 5.967853 5.452678 2.533467 2.499802 1.782547 1.792243 0.000000 C16H30O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,10,11,17,13,12,16,14,8,5,6,9,4,7,3,15,2,1/E:(2,3)/CRV:7.3,8.3,16.3,17.1/rA:48OO1CCCCCCCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s1s4;s5;s6;s3;s3;;s12;s8;s1s2s9;s12s14;s13;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5405205 0.1461860 0.1224760 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= 14196 NPrTT= 69846 LenC2= 11976 LenP2D= 36412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.37D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 230 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.574961950686 -776.610616227026 -0.035654276339 -776.905899644671 -0.295283417646 -775.522837879208 1.383061765463 -776.945984828766 -1.423146949558 -777.082289772029 -0.136304943263 -777.085590108899 -0.003300336870 -777.088914159737 -0.003324050837 -777.088948889367 -0.000034729631 -777.088918924507 0.000029964860 -777.088918586049 0.000000338458 -777.088920036928 -0.000001450879 -777.088920846740 -0.000000809812 -777.088920874760 -0.000000028020 -777.088920875879 -0.000000001120 -777.088920875904 -0.000000000025 -777.088920875933 -0.000000000029 -777.088920876 17 7.728856568180e+02 -4.443510562063e+03 1.575560592757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194734 IEndB= 194734 NGot= 402653184 MDV= 402532931 LenX= 402532931 LenY= 402474890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.12D+02 7.80D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 7.02D+01 2.75D+00. 144 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.41D-01 2.56D-02. 144 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.93D-05 2.70D-04. 56 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 9.39D-10 2.78D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.71D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 635 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.811 -4.081 191.607 -0.192 -4.544 148.640 276.393 10.131 314.634 10.632 -8.577 257.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4794.700S 2017-08-22T09:55:13.000+02:00 -18.79946 -18.75323 -10.02060 -9.94730 -9.90855 -9.90591 -9.89640 -9.89365 -9.89326 -9.89253 -9.88986 -9.88930 -9.88609 -9.88389 -9.88386 -9.87877 -9.86888 -9.86247 -0.99905 -0.92144 -0.74023 -0.73458 -0.71705 -0.69503 -0.67451 -0.65744 -0.62781 -0.61505 -0.59496 -0.57418 -0.54885 -0.51674 -0.50113 -0.49496 -0.49134 -0.48213 -0.43975 -0.43530 -0.41748 -0.41131 -0.40614 -0.39413 -0.38421 -0.38319 -0.38196 -0.37405 -0.36487 -0.36246 -0.35524 -0.35265 -0.33966 -0.33501 -0.33413 -0.32504 -0.31253 -0.30693 -0.30616 -0.30352 -0.29373 -0.28967 -0.28529 -0.28480 -0.27754 -0.27707 -0.27611 -0.27355 -0.26470 -0.26015 -0.25072 -0.21956 -0.20159 -0.03961 -0.00798 0.04714 0.07835 0.08959 0.09444 0.09678 0.10207 0.10453 0.10464 0.11280 0.11916 0.12615 0.13127 0.13703 0.13780 0.14260 0.14559 0.14620 0.15039 0.15300 0.15583 0.16339 0.16938 0.17075 0.17270 0.17611 0.18111 0.18318 0.18904 0.19029 0.19481 0.19592 0.19859 0.20118 0.20307 0.21055 0.21483 0.21544 0.22049 0.22390 0.23090 0.23400 0.24700 0.25192 0.25937 0.26359 0.26642 0.27576 0.28139 0.28288 0.28782 0.29298 0.29684 0.30469 0.30656 0.31509 0.32183 0.32404 0.33224 0.33773 0.34260 0.34814 0.35070 0.35838 0.36497 0.36706 0.38040 0.38163 0.38951 0.39814 0.40713 0.42199 0.42536 0.43328 0.43919 0.44475 0.44559 0.45082 0.46044 0.46986 0.47594 0.48103 0.49122 0.50633 0.51258 0.51546 0.51642 0.55401 0.56468 0.56837 0.58082 0.60931 0.62097 0.62739 0.63754 0.66623 0.71049 0.72097 0.77516 0.78916 0.81071 0.83955 0.85525 0.86824 0.87482 0.89832 0.90968 0.92772 0.93647 0.94406 0.94731 0.95929 0.97568 0.98979 1.00914 1.02045 1.02501 1.03740 1.05119 1.05486 1.06045 1.07083 1.08173 1.09442 1.10520 1.10698 1.11148 1.12833 1.13027 1.13154 1.15129 1.16492 1.17365 1.18857 1.18922 1.21277 1.23727 1.25037 1.27179 1.28793 1.31657 1.34034 1.35527 1.37316 1.38211 1.39142 1.41964 1.45421 1.69950 1.74622 22.39868 22.43027 22.47826 22.53145 22.55210 22.55906 22.62067 22.62554 22.63853 22.64642 22.65940 22.66646 22.67316 22.67889 22.69385 22.74191 41.51515 41.56060 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 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266732 -0.247765 -0.034034 -0.409843 -0.393309 -0.366913 -0.291528 -0.472790 -0.516890 -0.709701 -0.710306 -0.469783 -0.354780 -0.188545 0.257229 -0.164913 -0.351021 -0.683176 0.205787 0.213457 0.213192 0.197229 0.205336 0.240706 0.203279 0.237887 0.236775 0.202409 0.203378 0.238903 0.235258 0.215225 0.211246 0.214639 0.215144 0.214414 0.212196 0.201738 0.198708 0.191091 0.185871 0.224544 0.211212 0.180040 0.241861 0.205843 0.195374 0.222056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.266732 -0.247765 0.171753 0.016806 0.009255 0.077073 0.183135 -0.067003 -0.042730 -0.068591 -0.068552 -0.069337 0.022182 0.035999 0.257229 0.046300 0.070880 -0.059903 0.00000 -5.78298444e-01 -5.53327697e-01 -2.14155825e-01 2.06810728e+02 -4.08070410e+00 1.91607007e+02 -1.92477302e-01 -4.54408730e+00 1.48640428e+02 -22.5249 -13.3052 -8.6771 -0.0005 -0.0003 0.0003 0.7995 10.1818 17.6225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.7134 -6.6876 16.9883 27.1052 33.5427 42.4727 48.7944 78.0806 84.5836 95.0704 101.7951 120.8713 148.5300 171.1290 198.6103 215.2449 220.1756 227.7838 236.0863 240.5480 243.5505 272.4658 302.3550 325.2589 354.4016 357.6723 374.9317 417.3536 440.9298 478.3601 496.6117 543.7620 596.5487 695.9129 730.7643 741.4999 769.0514 774.9856 787.8799 815.9329 837.3318 853.6103 858.5434 877.8618 909.3401 912.4650 927.8410 944.9941 949.6158 966.9983 972.3670 976.7296 985.4151 1003.8050 1022.5050 1030.3250 1045.2466 1061.2614 1077.3978 1099.9521 1114.4970 1118.3901 1132.0403 1139.2201 1149.9819 1178.0602 1185.4418 1192.9677 1208.1946 1209.6360 1230.3324 1238.7910 1269.5667 1277.8864 1283.2966 1283.4478 1286.4451 1293.3569 1299.3443 1300.5115 1317.3137 1331.7566 1337.5992 1340.7197 1347.1510 1352.4015 1356.4173 1377.6273 1380.5499 1388.7221 1395.5514 1449.0147 1456.0647 1462.4369 1462.5320 1464.7195 1465.4448 1471.6111 1473.2492 1473.5083 1477.2491 1478.0698 1483.4235 1485.9233 1487.7932 1490.8454 1628.8722 1684.1646 2948.8680 2959.2948 2959.3775 2965.5497 2969.3437 2970.0948 2970.6864 2970.8861 2974.2574 2989.5970 2989.8873 2999.6006 3002.6155 3012.2110 3013.0651 3018.0657 3029.8447 3035.5258 3039.1750 3049.0823 3053.5699 3064.1842 3066.3490 3066.7643 3068.0822 3071.2112 3072.6451 3076.6374 3079.0724 3083.0483 3.2568 2.8045 3.8095 4.1910 5.1682 3.7397 3.3600 1.9668 2.3866 1.9452 2.9695 3.4968 2.6741 2.4428 2.7425 1.4680 1.3465 1.4401 1.3495 1.5868 2.6167 2.4934 4.5356 3.0415 2.1013 2.2481 2.1328 3.0507 2.9457 2.6355 2.0020 2.5395 3.5817 6.3899 1.1912 1.2346 1.4718 1.1568 3.0489 2.0670 1.5677 1.5834 3.3087 3.0331 1.9828 1.1967 2.1970 2.0838 1.2748 1.9871 1.4675 1.3770 1.7626 2.0179 2.0198 2.2973 1.7962 2.1611 2.2914 2.0405 2.6367 1.9336 1.6742 1.9644 1.7915 1.6222 1.6415 1.9130 1.3326 1.2117 1.3468 1.2689 1.2828 1.1324 1.4816 1.2293 1.1830 1.2364 1.2332 1.3223 1.3472 1.4726 1.3698 1.4219 1.4046 1.5359 1.4762 1.2098 1.4892 1.2146 1.2233 1.0878 1.0947 1.0845 1.0827 1.0785 1.0461 1.0938 1.0451 1.0886 1.0445 1.0550 1.0739 1.0552 1.0912 1.0568 10.0081 6.5991 1.0600 1.0613 1.0607 1.0800 1.0634 1.0431 1.0549 1.0354 1.0362 1.0634 1.0633 1.0616 1.0975 1.0568 1.0989 1.0968 1.0984 1.0993 1.1021 1.0989 1.0933 1.1000 1.0981 1.1003 1.0913 1.0990 1.0985 1.0987 1.1002 1.1078 0.0007 0.0001 0.0006 0.0018 0.0034 0.0040 0.0047 0.0071 0.0101 0.0104 0.0181 0.0301 0.0348 0.0421 0.0637 0.0401 0.0385 0.0440 0.0443 0.0541 0.0915 0.1091 0.2443 0.1896 0.1555 0.1694 0.1766 0.3131 0.3374 0.3553 0.2909 0.4424 0.7510 1.8233 0.3748 0.3999 0.5129 0.4093 1.1151 0.8108 0.6476 0.6798 1.4369 1.3772 0.9660 0.5871 1.1144 1.0964 0.6773 1.0948 0.8175 0.7740 1.0084 1.1980 1.2442 1.4369 1.1562 1.4341 1.5671 1.4546 1.9296 1.4250 1.2641 1.5021 1.3958 1.3265 1.3591 1.6040 1.1461 1.0446 1.2012 1.1473 1.2183 1.0895 1.4376 1.1930 1.1535 1.2185 1.2267 1.3177 1.3774 1.5388 1.4439 1.5058 1.5019 1.6551 1.6002 1.3527 1.6722 1.3801 1.4037 1.3457 1.3674 1.3665 1.3645 1.3632 1.3236 1.3956 1.3365 1.3926 1.3430 1.3579 1.3924 1.3727 1.4232 1.3840 15.6450 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