Gaussian 09 GINC-KIMIK2078 CBGUSER 000278258 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.15689999999984 0 1 AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,8,7,21,9,11,4,6,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:13.3,17.1/rA:45OOOOOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s4s7;s1s3s7;s1s8;s2s3;s5s10;;s13;s13;s14;s15;s16s17;s11;s11;s5s6s13;s7;s8;s9;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15395.inp" -scrdir="/scratch/" chk=000278258.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278258 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 9 10 7 11 9 11 8 45 12 21 21 8 9 22 10 23 24 12 25 19 20 26 27 14 15 21 28 16 29 30 17 31 32 18 33 34 18 35 36 37 38 39 40 41 42 43 44 1.4285 1.455 1.4313 1.4632 1.4236 1.4527 1.428 0.9896 1.4533 1.3889 1.2047 1.5465 1.5547 1.1071 1.5518 1.1109 1.1008 1.5303 1.1171 1.5144 1.5123 1.1044 1.1078 1.5406 1.5408 1.5157 1.1213 1.5339 1.1096 1.1064 1.5343 1.106 1.1094 1.5348 1.1069 1.1073 1.5348 1.1073 1.1069 1.1062 1.1075 1.0968 1.101 1.0976 1.1001 1.0962 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 9 7 9 8 12 2 2 2 8 8 9 4 4 4 7 7 10 1 1 1 3 3 7 1 1 1 8 8 12 2 2 2 3 3 19 5 5 5 10 10 26 14 14 14 15 15 21 13 13 13 16 16 29 13 13 13 17 17 31 14 14 14 18 18 33 15 15 15 18 18 35 16 16 16 17 17 37 11 11 11 39 39 40 11 11 11 42 42 43 5 5 6 1 2 3 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 10 11 11 45 21 8 9 22 9 22 22 7 10 23 10 23 23 3 7 24 7 24 24 8 12 25 12 25 25 3 19 20 19 20 20 10 26 27 26 27 27 15 21 28 21 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 6 13 13 111.5414 110.3332 111.2941 110.3866 118.7843 109.9536 105.1773 106.2977 105.6997 112.7002 116.6976 104.5369 113.8241 108.8371 105.2634 111.8289 112.2824 108.967 108.1354 106.0123 104.9598 106.5891 121.7396 107.2423 104.0203 106.1767 115.5954 111.2769 111.7194 103.954 110.2122 107.3899 110.5182 107.7683 116.2381 110.4603 109.4519 102.2264 111.4178 112.3865 110.5135 111.3828 108.921 109.0296 108.9775 109.1359 109.3692 110.4548 109.802 110.2031 109.9421 110.1079 106.246 110.4074 110.3036 109.8157 110.0279 109.7961 106.4115 111.3645 109.6002 109.9664 109.93 109.8632 105.974 111.3343 109.9685 109.6195 109.862 109.9424 105.9735 111.2832 109.936 109.7568 109.9294 109.7707 106.029 111.1994 111.5632 111.4458 108.0105 108.0863 106.318 110.8836 111.8856 110.7569 107.3743 107.2199 108.5373 121.036 107.8608 131.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 10 10 10 9 9 9 11 11 11 7 7 7 11 11 11 9 9 9 45 45 45 21 21 21 12 12 2 2 2 9 9 9 22 22 22 2 2 2 8 8 8 22 22 22 4 4 4 7 7 7 23 23 23 1 1 1 8 8 8 25 25 25 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 19 19 19 15 15 15 21 21 21 28 28 28 14 14 14 21 21 21 28 28 28 14 14 15 15 28 28 13 13 13 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 15 15 15 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 9 9 10 10 10 7 7 7 11 11 11 9 9 9 11 11 11 8 8 8 12 12 12 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 7 24 8 12 25 8 9 22 3 19 20 1 7 24 2 19 20 7 10 23 10 26 27 6 13 4 10 23 4 10 23 4 10 23 1 3 24 1 3 24 1 3 24 1 12 25 1 12 25 1 12 25 5 26 27 5 26 27 5 26 27 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 17 31 32 5 6 5 6 5 6 18 33 34 18 33 34 18 33 34 18 35 36 18 35 36 18 35 36 17 37 38 17 37 38 17 37 38 16 37 38 16 37 38 16 37 38 103.469 -10.0966 -142.1557 15.0717 138.0096 -103.9831 99.7612 -13.6149 -137.9701 20.5988 -97.8481 134.6359 -103.6595 11.9675 142.3407 -20.0202 98.2161 -133.7867 170.7032 56.3856 -69.671 -70.446 52.5866 169.7671 4.2291 -176.4926 134.3796 -105.4013 16.7867 -112.5807 7.6383 129.8264 15.9885 136.2075 -101.6044 117.291 1.0896 -119.7589 0.9609 -115.2406 123.9109 -125.2 118.5986 -2.2499 100.2658 -15.1977 -144.0183 -13.6196 -129.0831 102.0963 -135.5141 109.0224 -19.7982 -170.4451 67.6741 -56.9835 -53.163 -175.0438 60.2986 75.4401 -46.4406 -171.0983 -43.4227 77.2323 -164.0939 -157.7632 -37.1082 81.5656 79.0254 -160.3196 -41.6459 -39.1756 80.672 -158.0867 72.2758 -167.8765 -46.6353 -163.0932 -43.2455 77.9958 56.4064 -65.0062 178.2927 176.6317 55.2191 -61.482 -64.0871 174.5003 57.7991 -56.4604 -178.2816 64.7481 -176.6525 61.5264 -55.4439 63.9706 -57.8506 -174.8208 123.5845 -57.2361 -114.7166 64.4629 4.5152 -176.3054 -55.7114 -177.5705 66.3142 65.6182 -56.2409 -172.3561 -177.6538 60.4871 -55.6281 55.8326 -66.1725 177.7005 177.8165 55.8114 -60.3157 -65.3876 172.6073 56.4803 55.5846 177.6185 -66.1263 177.2524 -60.7138 55.5414 -66.5007 55.5332 171.7884 -55.6491 -177.6868 66.0537 66.4177 -55.6201 -171.8795 -177.3295 60.6328 -55.6267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12924 LenP2D= 40422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.60D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00148 0.00379 0.00458 0.00489 0.00526 0.00569 0.00577 0.00768 0.00932 0.01275 0.01635 0.01832 0.01899 0.01932 0.03315 0.03571 0.03677 0.03869 0.03934 0.04081 0.04159 0.04309 0.04371 0.04726 0.04775 0.04801 0.04819 0.04948 0.05109 0.05318 0.05414 0.05489 0.05530 0.05752 0.05809 0.05840 0.05858 0.05871 0.05944 0.06135 0.06309 0.06520 0.06792 0.07658 0.07969 0.08019 0.08048 0.08103 0.08140 0.08272 0.08321 0.08523 0.09177 0.09427 0.09720 0.11097 0.11708 0.11979 0.12026 0.12050 0.13981 0.14053 0.14260 0.15557 0.15782 0.15849 0.15898 0.15986 0.16029 0.16068 0.16597 0.17418 0.17529 0.18894 0.19563 0.20896 0.21067 0.21567 0.23111 0.24618 0.24968 0.26659 0.27221 0.27311 0.27791 0.28206 0.28645 0.28789 0.29025 0.29587 0.30457 0.30591 0.31165 0.31582 0.31814 0.31954 0.32527 0.32648 0.32668 0.32853 0.32862 0.32883 0.32895 0.32915 0.32933 0.32945 0.32975 0.33012 0.33038 0.33301 0.33548 0.33657 0.33740 0.33840 0.33940 0.34004 0.34037 0.34142 0.34697 0.36104 0.38117 0.38730 0.39443 0.41615 0.42082 0.48734 0.49761 0.96262 RFO step: Lambda=-7.60382678D-08. 1 2 0.00105074 0.00000062 0.00000037 0.00000021 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 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.79126 2.80944 2.78946 2.83146 2.73475 2.81330 2.76859 1.87809 2.83047 2.67104 2.36207 2.90295 2.93316 2.08289 2.94154 2.09088 2.07639 2.90243 2.09077 2.89522 2.88692 2.08089 2.07698 2.93634 2.95169 2.86717 2.09123 2.92120 2.09217 2.09171 2.92131 2.09334 2.09402 2.92343 2.09165 2.09741 2.92298 2.09678 2.09174 2.09156 2.09651 2.08580 2.08171 2.08548 2.08255 2.08498 2.08544 1.91816 1.91661 1.90373 1.87730 2.03466 1.91314 1.82309 1.93301 1.85154 1.94688 1.99023 1.86050 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1.89345 1.89015 1.93892 1.89466 1.91695 1.92210 1.92305 1.86658 1.93604 1.91929 1.89470 1.92323 1.91605 1.87326 1.94803 1.91065 1.91059 1.92393 1.90650 1.86211 1.94449 1.90921 1.91025 1.90860 1.92578 1.86370 1.93921 1.92323 1.90603 1.92223 1.90579 1.86574 1.91878 1.93020 1.91857 1.90707 1.89947 1.88922 1.92073 1.92052 1.92034 1.90153 1.90049 1.89989 2.13235 1.94080 2.20988 2.00999 -0.00857 -2.22100 0.30915 2.43017 -1.76362 2.18081 0.20361 -1.94660 0.05539 -2.02004 2.06999 -1.58434 0.44482 2.63732 -0.31841 1.73592 -2.35372 3.09545 1.12539 -1.07865 -1.49182 0.64681 2.72924 -0.01252 3.11121 2.70768 -1.48706 0.59235 -1.61678 0.47167 2.55108 0.55994 2.64839 -1.55538 1.72148 -0.39348 -2.46030 -0.29910 -2.41405 1.80232 -2.44883 1.71940 -0.34741 1.52569 -0.50275 -2.68913 -0.47979 -2.50823 1.58858 -2.55301 1.70173 -0.48464 -2.81910 1.34873 -0.81473 -0.78691 -2.90226 1.21746 1.39036 -0.72499 -2.88845 -1.00679 1.10065 -3.09742 -3.01770 -0.91025 1.17486 1.13711 -3.03864 -0.95352 -0.96039 1.13523 -3.05461 1.02415 3.11977 -1.07008 -3.10081 -1.00519 1.08815 0.97498 -1.14095 3.10699 3.08962 0.97369 -1.06155 -1.11048 3.05678 1.02153 -0.97902 -3.11093 1.12764 -3.10867 1.04261 -1.00200 1.11755 -1.01436 -3.05897 2.33680 -0.82363 -1.81840 1.30436 0.24064 -2.91978 -0.97273 -3.10763 1.14013 1.12701 -1.00788 -3.04331 -3.10120 1.04709 -0.98834 0.97848 -1.13378 3.11307 3.10809 0.99583 -1.04050 -1.11551 3.05542 1.01908 0.96361 3.09910 -1.13966 3.09087 -1.05683 0.98759 -1.15162 0.98387 3.02828 -0.96731 -3.10338 1.13611 1.14530 -0.99077 -3.03446 -3.09293 1.05419 -0.98950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.005319 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036305e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 9 10 7 11 9 11 8 45 12 21 21 8 9 22 10 23 24 12 25 19 20 26 27 14 15 21 28 16 29 30 17 31 32 18 33 34 18 35 36 37 38 39 40 41 42 43 44 1.4771 1.4867 1.4761 1.4983 1.4472 1.4887 1.4651 0.9938 1.4978 1.4135 1.25 1.5362 1.5522 1.1022 1.5566 1.1064 1.0988 1.5359 1.1064 1.5321 1.5277 1.1012 1.0991 1.5538 1.562 1.5172 1.1066 1.5458 1.1071 1.1069 1.5459 1.1077 1.1081 1.547 1.1069 1.1099 1.5468 1.1096 1.1069 1.1068 1.1094 1.1038 1.1016 1.1036 1.102 1.1033 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 9 7 9 8 12 2 2 2 8 8 9 4 4 4 7 7 10 1 1 1 3 3 7 1 1 1 8 8 12 2 2 2 3 3 19 5 5 5 10 10 26 14 14 14 15 15 21 13 13 13 16 16 29 13 13 13 17 17 31 14 14 14 18 18 33 15 15 15 18 18 35 16 16 16 17 17 37 11 11 11 39 39 40 11 11 11 42 42 43 5 5 6 1 2 3 4 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 10 11 11 45 21 8 9 22 9 22 22 7 10 23 10 23 23 3 7 24 7 24 24 8 12 25 12 25 25 3 19 20 19 20 20 10 26 27 26 27 27 15 21 28 21 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 18 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 6 13 13 109.9027 109.8134 109.0755 107.5613 116.5777 109.615 104.4552 110.7534 106.0855 111.5481 114.0316 106.599 113.3568 111.2875 103.2365 110.7239 111.2397 113.7863 106.4496 107.4036 105.4162 106.4745 117.5824 106.2703 105.8938 109.5643 113.9694 109.9627 110.9317 105.0451 109.0875 109.4431 110.8843 107.7281 114.2435 110.1465 109.1165 104.6692 111.3623 109.9604 111.3763 110.5243 110.6896 109.5395 109.2363 108.4895 108.3029 111.0873 108.5543 109.834 110.1275 110.1836 106.9521 110.9269 109.9688 108.5553 110.1902 109.7851 107.3302 111.6155 109.4715 109.467 110.2337 109.2345 106.6913 111.4116 109.3883 109.4482 109.354 110.3398 106.7837 111.1069 110.1917 109.2098 110.1356 109.1949 106.8989 109.9289 110.5962 109.9295 109.2733 108.8311 108.2406 110.0509 110.0393 110.027 108.9515 108.8895 108.8514 122.1676 111.1986 126.6247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 10 10 10 9 9 9 11 11 11 7 7 7 11 11 11 9 9 9 45 45 45 21 21 21 12 12 2 2 2 9 9 9 22 22 22 2 2 2 8 8 8 22 22 22 4 4 4 7 7 7 23 23 23 1 1 1 8 8 8 25 25 25 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 19 19 19 15 15 15 21 21 21 28 28 28 14 14 14 21 21 21 28 28 28 14 14 15 15 28 28 13 13 13 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 15 15 15 35 35 35 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 10 10 10 7 7 7 11 11 11 9 9 9 11 11 11 8 8 8 12 12 12 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 3 7 24 8 12 25 8 9 22 3 19 20 1 7 24 2 19 20 7 10 23 10 26 27 6 13 4 10 23 4 10 23 4 10 23 1 3 24 1 3 24 1 3 24 1 12 25 1 12 25 1 12 25 5 26 27 5 26 27 5 26 27 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 16 29 30 16 29 30 16 29 30 17 31 32 17 31 32 17 31 32 5 6 5 6 5 6 18 33 34 18 33 34 18 33 34 18 35 36 18 35 36 18 35 36 17 37 38 17 37 38 17 37 38 16 37 38 16 37 38 16 37 115.1946 -0.4662 -127.2283 17.6568 139.1988 -101.1046 124.8897 11.5847 -111.6054 3.263 -115.6592 118.6837 -90.7666 25.5001 151.1207 -18.3043 99.4051 -134.9067 177.3149 64.4235 -61.8587 -85.443 37.0916 156.3989 -0.7177 178.2594 155.0563 -85.2671 33.8698 -92.699 26.9777 146.1145 32.0199 151.6965 -89.1666 98.6714 -22.5034 -140.9243 -17.1223 -138.2972 103.2819 -140.2908 98.5343 -19.8866 87.4868 -28.7424 -154.014 -27.4263 -143.6554 91.073 -146.2057 97.5652 -27.7064 -161.5182 77.2793 -46.6694 -45.0698 -166.2723 69.7789 79.6861 -41.5164 -165.4652 -57.6239 63.1282 -177.4038 -172.8395 -52.0874 67.3807 65.2052 -174.0427 -54.5746 -55.0505 65.0241 -175.0404 58.6433 178.7179 -61.3466 -177.6863 -57.6117 62.3238 55.8723 -65.3567 178.0266 177.0326 55.8035 -60.8131 -63.6116 175.1594 58.5427 -56.103 -178.25 64.6028 -178.1216 59.7313 -57.4158 64.0128 -58.1343 -175.2814 133.8421 -47.2368 -104.2388 74.6823 13.7439 -167.3351 -55.7418 -178.0637 65.3157 64.5595 -57.7623 -174.3829 -177.6929 59.9853 -56.6353 56.0663 -64.9561 178.3702 178.0843 57.0619 -59.6118 -63.909 175.0686 58.3949 55.2113 177.5634 -65.2996 177.0944 -60.5535 56.5835 -65.9815 56.3706 173.5076 -55.4192 -177.8038 65.1005 65.6234 -56.7612 -173.8569 -177.2076 60.4078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,8,7,21,9,11,4,6,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:13.3,17.1/rA:45OOOOOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s4s7;s1s3s7;s1s8;s2s3;s5s10;;s13;s13;s14;s15;s16s17;s11;s11;s5s6s13;s7;s8;s9;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332681 0.000000 2.321489 2.297073 0.000000 3.292073 3.471387 4.497861 0.000000 3.654297 5.362630 5.659597 2.843090 0.000000 4.216577 5.730307 5.845431 4.440068 2.259582 0.000000 2.416653 1.431277 2.363588 2.353652 4.391306 5.225140 0.000000 2.421494 2.439471 3.366517 1.428036 2.977391 3.869201 1.546517 0.000000 1.428488 2.372928 1.423643 3.338926 4.654789 5.330663 1.554697 2.471845 0.000000 1.454994 3.330401 3.221152 2.497526 2.451294 3.000574 2.462397 1.551806 2.384089 0.000000 3.217989 1.463187 1.452743 4.536882 5.881684 5.840577 2.375894 3.280287 2.374735 3.554577 0.000000 2.353211 4.762438 4.555968 2.813214 1.453348 2.721899 3.686673 2.608001 3.525035 1.530281 5.062865 0.000000 5.782071 6.850653 7.529341 4.492164 2.348999 2.479743 6.184119 4.639893 6.714447 4.409001 7.419614 3.727322 0.000000 6.831194 8.220972 8.680257 5.943920 3.458754 3.065344 7.559389 6.032046 7.917490 5.548973 8.643963 4.692299 1.540649 0.000000 6.360807 6.682083 7.735835 4.755275 3.383539 3.113699 6.290162 4.784645 7.076692 4.908977 7.333297 4.668400 1.540773 2.545296 0.000000 8.216898 9.332401 10.014712 6.904049 4.707504 4.505231 8.703233 7.157848 9.219551 6.886509 9.880260 6.052394 2.525543 1.533946 2.967114 0.000000 7.831763 8.016202 9.211912 5.915702 4.652222 4.538466 7.631555 6.147957 8.511440 6.384225 8.762057 6.033569 2.525196 2.966917 1.534282 2.533960 0.000000 8.638617 9.215626 10.177993 7.077859 5.299245 4.888441 8.783037 7.255861 9.491506 7.221132 9.823756 6.674673 2.954080 2.534523 2.534331 1.534767 1.534751 0.000000 3.495025 2.442459 2.438494 4.902603 5.590753 4.993299 3.242051 3.490699 3.249884 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0.000000 8.753202 8.814798 10.435718 7.228329 5.398083 4.905766 8.603809 7.168404 9.499006 7.282318 9.952830 6.778286 2.996208 2.558269 2.555023 1.547015 1.546775 0.000000 3.472781 2.468538 2.487925 5.492188 6.039445 5.820554 3.466216 4.107089 3.293741 3.731076 1.532083 5.147709 7.456167 8.585264 7.228140 9.818175 8.661917 9.653306 0.000000 4.620791 2.470379 2.436234 5.897005 7.466303 7.849978 3.494337 4.816927 3.561985 5.129865 1.527694 6.637943 9.012275 10.349087 8.641004 11.443438 9.931189 11.158484 2.569682 0.000000 4.593545 5.710597 6.642744 4.036172 1.413453 1.249954 5.221245 3.752788 5.629013 3.234013 6.550190 2.477042 1.517243 2.526326 2.510648 3.896864 3.886483 4.381650 6.268029 7.991017 0.000000 3.326759 2.132339 3.011349 2.479692 4.974978 6.376952 1.102219 2.195107 2.239982 3.370530 3.123774 4.506545 6.697523 8.206777 6.559979 9.150986 7.711740 9.049674 4.374974 3.801433 5.935510 0.000000 3.343986 2.546940 4.247705 2.132530 3.062024 4.015864 2.187920 1.106447 3.378867 2.212485 3.846252 3.174568 4.215813 5.703724 3.911645 6.640689 5.188003 6.454213 4.226377 5.016075 3.563740 2.744411 0.000000 2.088042 3.324904 2.050241 3.414069 5.170869 6.480799 2.279448 3.157630 1.098781 3.189259 3.275285 4.062315 7.416790 8.744580 7.730929 9.955930 9.079441 10.189517 4.284287 4.187961 6.274368 2.533190 4.171681 0.000000 2.129778 3.073825 3.655164 3.425069 2.917684 2.917921 2.932893 2.196139 3.023758 1.106387 3.504782 2.190261 4.485999 5.624949 4.658358 6.942468 6.188307 7.059084 3.170769 5.006337 3.176087 3.979493 2.387252 3.962029 0.000000 2.818765 5.249466 5.191180 3.940993 2.129860 2.455535 4.569398 3.537007 4.219028 2.191730 5.584927 1.101161 4.067109 4.843572 5.016501 6.322836 6.454907 6.970417 5.306088 7.105332 2.605086 5.434088 4.026942 4.699524 2.443777 0.000000 2.541394 5.009740 4.892124 2.703042 2.070082 3.768791 3.892713 2.922970 3.589601 2.172443 5.534967 1.099088 4.468745 5.529901 5.397096 6.819976 6.710469 7.456040 5.754686 6.950549 3.315541 4.474048 3.724556 3.738065 3.085630 1.817366 0.000000 6.062034 6.835161 8.030223 4.316763 2.407375 3.313809 6.158675 4.630936 6.844484 4.714355 7.947680 3.902055 1.106632 2.188442 2.181905 2.825228 2.816900 3.387836 7.945201 9.275179 2.140380 6.556935 4.335159 7.323928 4.935001 4.347399 4.310722 0.000000 7.187001 8.041075 9.148067 6.630582 4.045398 2.724093 7.788879 6.340956 8.264805 5.848317 8.861899 5.101086 2.175997 1.107127 2.825252 2.189332 3.398039 2.845711 8.309461 10.254542 2.721389 8.499853 5.900457 8.968628 5.515861 4.893103 5.897760 3.090633 0.000000 7.149645 8.475891 9.353801 6.334657 3.659317 3.241143 7.914767 6.405520 8.274037 5.915254 9.326348 4.799775 2.192430 1.106885 3.521950 2.189868 3.991683 3.517373 8.970414 10.771936 2.781341 8.526497 6.197415 8.788669 5.899277 4.648390 5.312764 2.515200 1.779198 0.000000 5.797866 5.389139 7.157233 4.093107 3.207048 3.507687 5.177078 3.839209 6.249574 4.337436 6.643550 4.369484 2.201962 3.522199 1.107746 3.992303 2.190649 3.515924 6.619624 7.789130 2.754431 5.586344 3.001011 6.979913 4.220987 4.947835 5.071783 2.506273 3.831703 4.365934 0.000000 6.423286 6.242740 7.874121 5.474221 3.816548 2.926441 6.259548 4.945115 7.123462 4.956494 7.270008 4.873920 2.183851 2.821067 1.108107 3.385600 2.185719 2.831718 6.862664 8.481568 2.713759 6.881365 4.142300 7.963898 4.504651 5.078962 5.779595 3.087918 2.633684 3.829693 1.785019 0.000000 9.287143 10.029120 11.291786 8.092739 5.738217 5.097430 9.652005 8.138363 10.275054 7.917500 11.023356 7.039460 3.512111 2.180693 3.986851 1.106855 3.512630 2.191529 10.624063 12.369501 4.698996 10.184411 7.652151 10.876297 7.758645 6.985858 7.621624 3.833747 2.506551 2.521611 5.036834 4.205222 0.000000 8.628972 9.310283 10.617958 6.934545 4.932467 5.041539 8.759703 7.237699 9.477345 7.263361 10.433738 6.372595 2.838012 2.182900 3.408081 1.109901 2.837016 2.180926 10.278285 11.743182 4.239910 9.140340 6.803509 9.975065 7.319217 6.571054 6.789852 2.656720 3.100907 2.501537 4.237735 4.076816 1.778397 0.000000 7.977966 7.773271 9.510377 5.803197 4.727811 5.146358 7.396336 6.017639 8.468627 6.540412 9.087034 6.173041 2.835947 3.403630 2.181684 2.835556 1.109566 2.182015 9.119767 10.195658 4.223519 7.618832 5.313479 9.050656 6.566582 6.697446 6.667649 2.640810 4.081539 4.228945 2.503440 3.098102 3.846732 2.670410 0.000000 8.294064 7.608974 9.556896 6.488414 5.459660 5.275703 7.574695 6.322701 8.730697 6.822971 8.877416 6.753445 3.517755 3.991044 2.180475 3.513621 1.106899 2.192707 8.740277 9.889793 4.684726 7.890869 5.404546 9.475889 6.579652 7.189406 7.453371 3.822780 4.222311 5.038226 2.519440 2.505565 4.357327 3.847418 1.779229 0.000000 9.770617 9.718783 11.416435 8.050676 6.373045 6.007029 9.500958 8.082408 10.461777 8.298338 10.910812 7.792201 3.997132 3.517083 3.514369 2.190953 2.190024 1.106805 10.659984 12.069142 5.436627 9.871533 7.343823 11.126967 8.110035 8.024401 8.414668 4.207763 3.856523 4.356769 4.356205 3.842884 2.538026 2.497412 2.500504 2.537645 0.000000 8.897123 8.881511 10.505470 7.705626 5.763791 4.818334 8.829115 7.442068 9.685521 7.431760 9.929088 7.023976 3.413808 2.839440 2.833608 2.180254 2.179850 1.109428 9.472925 11.125411 4.571672 9.369892 6.677547 10.458772 7.046852 7.096838 7.818190 4.075378 2.678441 3.847132 3.841506 2.659429 2.498822 3.092785 3.093507 2.500687 1.780371 0.000000 4.321918 2.694420 3.438644 5.897767 6.349993 5.919519 3.952048 4.458161 4.142945 4.262350 2.172178 5.676347 7.442470 8.545491 7.000887 9.683079 8.358346 9.357365 1.103757 2.869497 6.392804 4.800007 4.298250 5.178109 3.540898 5.850919 6.396720 8.009225 8.204367 9.052402 6.399116 6.535625 10.481947 10.207191 8.892384 8.310918 10.329290 9.100664 0.000000 2.800216 2.748530 2.690609 5.046901 5.176783 4.845198 3.388555 3.665359 3.088101 2.938965 2.179039 4.231881 6.641676 7.701024 6.576976 9.004530 8.068754 8.963500 1.101595 3.513925 5.363620 4.435261 3.850814 4.110282 2.269199 4.275669 4.914178 7.162972 7.413881 8.018707 6.072970 6.210908 9.773248 9.476173 8.542309 8.261021 10.006155 8.788885 1.798461 0.000000 4.055535 3.430448 2.801708 6.425684 6.922103 6.600406 4.350832 5.091049 3.884310 4.571530 2.172059 5.901613 8.405383 9.464877 8.242635 10.748253 9.694359 10.628773 1.103586 2.787540 7.149037 5.210368 5.298864 4.738284 4.036639 5.932689 6.452751 8.917350 9.134304 9.795759 7.680346 7.830468 11.510775 11.236049 10.177358 9.783705 11.652457 10.403484 1.795141 1.786747 0.000000 4.867615 2.678205 2.668133 5.718049 7.660516 8.341730 3.393702 4.858711 3.576861 5.414409 2.168590 6.879316 9.278379 10.690760 8.917087 11.729967 10.145016 11.449742 3.512497 1.102039 8.329159 3.375389 5.131456 3.982546 5.491438 7.475510 7.051453 9.416894 10.703510 11.097827 7.988083 8.885075 12.703243 11.933468 10.295559 10.107527 12.318997 11.514156 3.845241 4.333320 3.807653 0.000000 5.357497 2.759644 3.404321 6.377079 7.837852 8.040420 4.049090 5.220318 4.407449 5.624400 2.169405 7.159548 9.131319 10.447966 8.581845 11.463524 9.799760 11.037819 2.810725 1.103323 8.212375 4.345529 5.187199 5.135611 5.345352 7.621136 7.588769 9.460891 10.298126 10.970863 7.730101 8.345709 12.383728 11.818021 10.125645 9.641005 11.913362 10.941541 2.668207 3.838573 3.097475 1.794878 0.000000 5.027852 3.430927 2.690809 6.730763 8.177684 8.456619 4.333334 5.653859 4.050196 5.748060 2.169431 7.209481 9.816802 11.099662 9.525635 12.263831 10.865212 12.037227 2.847077 1.103566 8.700055 4.685795 5.944151 4.563786 5.597300 7.562831 7.491852 10.112861 10.954298 11.469018 8.724485 9.315043 13.154933 12.593243 11.162415 10.854277 12.979409 11.963232 3.283420 3.813939 2.618109 1.794382 1.794999 0.000000 3.665535 4.409491 5.308377 0.993840 2.138848 4.278750 3.272378 2.003201 3.964861 2.728562 5.523237 2.571126 3.820207 5.272438 4.228281 6.169071 5.303986 6.424192 6.060610 6.735176 3.337291 3.447847 2.394474 4.234331 3.555783 3.646326 2.486403 3.375706 5.847178 5.429919 3.543586 4.905386 7.182468 5.986179 5.037330 5.884507 7.239177 6.962489 6.408171 5.487221 7.013890 6.632373 7.160153 7.566992 0.000000 0.6871982 0.1270010 0.1224230 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= 247 247 247 247 247 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12826 LenP2D= 39918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.75D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1035.55957853824 -1035.72005667118 -0.160478132939 -1035.90175271951 -0.181696048327 -1034.80834317417 1.093409545340 -1035.89285011526 -1.084506941095 -1036.01808435590 -0.125234240635 -1036.01880055933 -0.000716203429 -1036.01914017530 -0.000339615974 -1036.01917354025 -0.000033364950 -1036.01901068196 0.000162858292 -1036.01901409143 -0.000003409471 -1036.01901309190 0.000000999525 -1036.01901441079 -0.000001318883 -1036.01901446470 -0.000000053912 -1036.01901446614 -0.000000001439 -1036.01901446636 -0.000000000224 -1036.01901446641 -0.000000000046 -1036.01901447 17 1.032191443904e+03 -6.122166792051e+03 2.204267898878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28446750e+00 -2.55499349e-01 4.54922599e-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 8 8 8 8 8 8 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 -0.005123812 0.019568679 -0.008875734 0.008156581 -0.015956884 0.017380060 0.027686061 0.001061557 -0.012417503 -0.011494945 0.020415337 0.015173977 -0.009800794 0.014046780 0.017626154 0.014505056 -0.045688219 -0.051712910 -0.004011400 0.001372124 0.004215438 -0.001916524 -0.000336380 0.001091196 0.003451438 0.007743310 -0.004173885 -0.001718184 -0.010164995 -0.012145129 0.004664106 -0.002346127 0.003688170 0.004777976 0.006175936 -0.002009631 0.002226617 0.001647717 -0.002422180 -0.004184417 0.000642340 -0.005755064 0.001942168 -0.005910469 0.003175296 -0.007531916 0.001336097 -0.003884954 -0.000141849 -0.005862143 0.006277773 -0.006689527 -0.002762339 0.002856795 -0.006720811 -0.009373211 -0.009292102 0.010842465 -0.005691070 0.000380800 -0.022429553 0.037737999 0.047758977 -0.007059313 0.002662309 -0.006151857 0.005544656 -0.000383831 -0.004783174 -0.000676516 -0.000284416 0.006953625 -0.007336635 0.006983130 0.006580323 0.002842153 -0.001329140 0.000278205 0.006130683 -0.005083755 -0.004332807 0.002833778 -0.007142221 -0.006903018 0.000883731 -0.000162581 0.001736626 0.000522864 0.000992962 0.000181812 0.001194637 0.000715107 0.000931679 -0.000851405 0.001377132 -0.000834297 -0.000245167 0.000043947 -0.000501159 0.000937520 0.000856356 0.001587845 -0.000185604 0.001965411 -0.000037236 0.000282480 -0.000462240 0.000217863 -0.000680985 0.000083196 0.000601928 0.001356052 -0.000473122 -0.001275551 0.000726537 -0.003247354 0.004001427 0.001102804 0.000260017 0.000810160 0.003518399 -0.001519749 -0.002649486 -0.002223089 0.003100061 0.000712160 -0.001592494 -0.005308996 0.000934720 -0.000589815 -0.001333756 -0.004181239 -0.002924006 0.000035492 -0.000814092 0.051712910 0.010352913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.04244419552 -1036.04246626056 -0.000022065038 -1036.04246524648 0.000001014086 -1036.04246650479 -0.000001258315 -1036.04246655029 -0.000000045494 -1036.04246656448 -0.000000014193 -1036.04246656534 -0.000000000859 -1036.04246656533 0.000000000010 -1036.04246656534 -0.000000000012 -1036.04246657 9 1.031153213046e+03 -6.058753431605e+03 2.173284508283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822430 -18.779213 -18.775469 -18.774484 -18.773440 -18.767972 -10.037604 -10.010496 -10.005023 -9.967116 -9.966900 -9.964286 -9.963529 -9.927070 -9.909031 -9.902728 -9.901027 -9.898857 -9.897034 -9.889373 -9.888536 -1.018260 -1.002848 -0.950928 -0.939605 -0.933247 -0.905293 -0.769155 -0.737500 -0.720453 -0.695379 -0.678837 -0.675686 -0.632667 -0.631600 -0.580877 -0.559937 -0.557244 -0.546197 -0.527743 -0.516834 -0.500724 -0.476903 -0.470239 -0.462664 -0.443352 -0.437571 -0.428917 -0.421640 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15.955930 15.962432 15.959837 15.957348 15.957767 15.957984 15.957323 15.956793 15.957826 15.957795 15.958282 15.958335 15.958478 15.955019 15.955021 2.476180 2.205237 2.493534 2.736743 2.614437 2.762512 1.344955 1.622476 1.743466 1.584089 1.402616 1.658949 1.364541 1.738243 1.634154 1.596546 1.441650 1.692128 1.699763 1.573485 1.243284 1.666478 1.247222 1.321424 1.438437 1.606049 1.268538 1.522256 1.401813 1.645170 1.213213 1.373647 1.261108 1.358331 1.428151 1.464002 1.387679 1.404013 1.179037 1.271629 1.171890 1.541345 1.544102 1.943644 1.264333 1.983352 1.260419 1.137247 2.125123 1.434706 1.998665 2.111430 1.680634 2.177722 1.418498 2.308211 2.347073 2.337146 2.304236 2.333373 2.319173 2.052573 2.308702 2.152580 1.859834 1.719203 1.260411 1.244288 1.529124 1.401705 1.090030 1.930758 1.560865 1.350708 1.674289 1.541434 1.455584 1.452970 1.371340 1.449670 1.195785 1.664941 1.474590 1.419621 1.596229 1.468498 1.537280 1.281385 1.305234 1.315751 1.345250 1.514195 1.487485 1.126304 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2.974300 2.778615 3.182041 2.891435 3.169336 5.158164 5.044745 5.282595 5.125258 5.306897 5.205143 57.410742 57.408986 57.413305 57.410371 57.414826 57.396603 57.411130 57.389642 57.404652 57.380945 57.379189 57.398726 57.361143 57.387729 57.388087 105.848363 105.842262 105.844994 105.840850 105.844685 105.845133 1.031153213046D+03 PT7323.800S 2018-03-25T16:28:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O 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 -0.229211 -0.271859 -0.235841 -0.445688 -0.284254 -0.185264 -0.187505 -0.132371 -0.134946 -0.047401 0.402724 -0.445226 -0.137633 -0.448969 -0.446252 -0.400157 -0.398950 -0.395648 -0.719197 -0.730246 0.194078 0.287520 0.242470 0.255679 0.269341 0.256293 0.263217 0.247590 0.223400 0.213142 0.204158 0.223301 0.207873 0.199339 0.199601 0.208413 0.206040 0.199634 0.231082 0.240421 0.232797 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22.40127 22.45604 22.51706 22.52017 22.55792 22.58590 22.60366 22.61660 22.62713 22.63889 22.64712 22.66159 22.66661 22.67654 41.49735 41.52887 41.53074 41.54717 41.57318 41.57952 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 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1.17430 0.81425 0.72331 0.62448 0.85257 0.91968 0.88234 0.05396 0.19975 0.14713 1.17430 0.81429 0.72334 0.62252 0.88286 0.88106 0.88998 0.12478 0.13791 0.13867 1.17422 0.81427 0.72847 0.68562 0.92660 0.91259 0.88672 0.21818 0.18471 0.14845 1.17422 0.81427 0.72932 0.68377 0.87891 0.92579 0.92114 0.14368 0.20704 0.20881 1.17470 0.81374 0.80830 0.28734 0.84014 0.74607 0.83089 0.08566 0.10040 0.09287 0.51291 0.22080 0.51346 0.24124 0.51616 0.22739 0.51543 0.23086 0.50966 0.22554 0.51040 0.21610 0.51261 0.24704 0.51075 0.26409 0.51460 0.27476 0.51500 0.28228 0.51140 0.26739 0.51429 0.27907 0.51342 0.29173 0.51327 0.29124 0.51416 0.27779 0.51496 0.28035 0.51291 0.29074 0.50731 0.27222 0.51076 0.24065 0.50749 0.27170 0.50841 0.25431 0.50745 0.27396 0.50719 0.26882 0.47674 0.14881 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 O O O O O O 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 -0.249884 -0.301734 -0.246763 -0.451962 -0.304321 -0.221809 -0.135455 -0.143334 -0.111872 -0.043648 0.363004 -0.417796 -0.148644 -0.440482 -0.433240 -0.394077 -0.391772 -0.389714 -0.679820 -0.686964 0.219899 0.266289 0.245294 0.256447 0.253714 0.264796 0.273500 0.240351 0.225160 0.210639 0.202724 0.221210 0.206634 0.194850 0.195490 0.208051 0.204693 0.196352 0.220468 0.248591 0.220816 0.237285 0.218593 0.223991 0.374447 0.00000 -1.08047205e+00 -3.60489003e-01 6.77958279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7463 -0.9163 1.7232 3.3691 -116.2403 -124.2061 -133.9193 -6.3768 -1.3547 -0.4931 8.5483 0.5824 -9.1308 -6.3768 -1.3547 -0.4931 -59.9627 27.6719 14.7281 1.2495 -21.9220 30.5090 -11.5660 9.5734 -5.1949 18.2059 -9551.2366 -1167.8467 -1025.0751 -171.2787 282.3375 -46.5966 75.9356 186.8824 76.2615 -1761.2185 -1822.3570 -375.5980 88.6816 51.2768 -39.3214 0 -1036.0424666 2.84E-9 2.261E-5 6.3554611,0.4330323,-6.7884934,-4.7409737,-1.0071498,-0.3666068 C01 [X(C15H24O6)] -1.080472 -0.360489 0.6779583 @ 0.000024073 0.000029697 0.000048812 -0.000005998 0.000026565 -0.000072926 -0.000013124 -0.000040085 -0.000029269 -0.000044302 0.000049375 -0.000006758 -0.000044958 -0.000033846 0.000012083 -0.000012956 -0.000013935 -0.000022941 0.000026148 -0.000058750 0.000037137 -0.000000982 -0.000051950 -0.000026703 -0.000031230 0.000030502 -0.000051122 0.000020452 -0.000014398 -0.000002023 -0.000018296 0.000039012 0.000064272 -0.000004650 -0.000006536 0.000009668 -0.000084399 -0.000035864 0.000004590 0.000034815 -0.000000237 0.000024052 0.000018766 0.000016937 -0.000008003 -0.000009831 0.000004931 -0.000010710 -0.000002711 -0.000009538 0.000002605 0.000002693 -0.000000398 0.000002875 0.000001893 -0.000000894 0.000009089 0.000030077 -0.000008949 0.000002112 0.000093117 0.000058123 0.000015521 0.000004081 0.000018398 -0.000006671 -0.000003624 0.000008482 -0.000010206 0.000003765 0.000002473 0.000008037 -0.000007300 -0.000004300 0.000014306 0.000010879 0.000006585 -0.000001560 -0.000003662 -0.000001357 0.000013774 0.000010624 0.000007953 0.000002482 -0.000001717 0.000000660 -0.000005487 -0.000001980 -0.000002135 -0.000000441 -0.000000079 -0.000001170 -0.000003009 -0.000003461 -0.000006524 0.000000974 0.000001217 -0.000005802 0.000003165 0.000000761 -0.000005740 0.000001845 0.000000821 -0.000005895 -0.000000019 -0.000000857 -0.000005383 -0.000002251 0.000002091 -0.000006402 -0.000001907 0.000002071 -0.000005220 -0.000005272 0.000003188 -0.000001088 -0.000011505 -0.000006625 0.000005779 0.000005069 0.000005112 0.000013807 -0.000002422 -0.000004517 -0.000000573 -0.000002535 -0.000004732 0.000000382 -0.000002719 -0.000005419 0.000009390 -0.000000039 0.000020766 -0.000002084 0.000004027 276.15689999999984 AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,8,7,21,9,11,4,6,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:13.3,17.1/rA:45OOOOOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s4s7;s1s3s7;s1s8;s2s3;s5s10;;s13;s13;s14;s15;s16s17;s11;s11;s5s6s13;s7;s8;s9;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000278258 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,8,7,21,9,11,4,6,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:13.3,17.1/rA:45OOOOOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s4s7;s1s3s7;s1s8;s2s3;s5s10;;s13;s13;s14;s15;s16s17;s11;s11;s5s6s13;s7;s8;s9;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16275.inp" -scrdir="/scratch/" chk=000278258-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 000278258 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000067 0.066221 0.025253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.907534e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.2732692108 258 600 258 81 81 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 45 45 45 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 0 276.15689999999984 AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,8,7,21,9,11,4,6,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:13.3,17.1/rA:45OOOOOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s4s7;s1s3s7;s1s8;s2s3;s5s10;;s13;s13;s14;s15;s16s17;s11;s11;s5s6s13;s7;s8;s9;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.182918 0.000000 2.449549 2.370529 0.000000 3.193774 3.667231 4.506842 0.000000 3.725851 5.170000 5.886244 2.857098 0.000000 4.566688 5.769592 6.542467 4.810210 2.332695 0.000000 2.426801 1.476120 2.386989 2.406688 4.362979 5.505426 0.000000 2.435153 2.461954 3.575076 1.465073 2.894818 4.200579 1.536177 0.000000 1.477068 2.394158 1.447166 3.174876 4.688928 5.732266 1.552161 2.467862 0.000000 1.486692 3.095931 3.445651 2.525409 2.487395 3.326730 2.424431 1.556597 2.426334 0.000000 3.202405 1.498343 1.488731 4.767282 6.033108 6.382911 2.433790 3.558504 2.391404 3.647660 0.000000 2.412445 4.600361 4.768190 2.844969 1.497819 2.763479 3.741538 2.593160 3.609119 1.535899 5.154310 0.000000 5.926704 6.624746 7.860251 4.662366 2.418848 2.475316 6.148731 4.628700 6.802849 4.510179 7.655839 3.809470 0.000000 7.111221 8.025728 9.150839 6.143317 3.625753 3.007663 7.602149 6.091812 8.133344 5.756336 8.956677 4.879807 1.553842 0.000000 6.350657 6.271757 7.905693 4.903266 3.366636 3.180307 6.065675 4.658960 6.995263 4.864962 7.424649 4.638469 1.561967 2.560476 0.000000 8.451086 9.065437 10.399589 7.071693 4.867275 4.475085 8.662196 7.148954 9.358696 7.049635 10.121949 6.242892 2.555864 1.545832 2.985935 0.000000 7.822878 7.562112 9.325835 6.026386 4.676010 4.593829 7.354040 5.977880 8.390481 6.344240 8.800224 6.055097 2.560159 2.988081 1.545892 2.551305 0.000000 8.753202 8.814798 10.435718 7.228329 5.398083 4.905766 8.603809 7.168404 9.499007 7.282318 9.952830 6.778286 2.996209 2.558270 2.555023 1.547015 1.546775 0.000000 3.472781 2.468537 2.487924 5.492188 6.039445 5.820554 3.466215 4.107089 3.293740 3.731076 1.532083 5.147710 7.456167 8.585265 7.228140 9.818175 8.661918 9.653307 0.000000 4.620790 2.470378 2.436233 5.897005 7.466302 7.849977 3.494337 4.816927 3.561985 5.129865 1.527694 6.637943 9.012274 10.349086 8.641003 11.443438 9.931189 11.158483 2.569681 0.000000 4.593545 5.710597 6.642744 4.036172 1.413453 1.249954 5.221245 3.752788 5.629013 3.234013 6.550190 2.477042 1.517242 2.526326 2.510648 3.896863 3.886483 4.381651 6.268029 7.991016 0.000000 3.326758 2.132339 3.011350 2.479692 4.974978 6.376953 1.102219 2.195107 2.239983 3.370531 3.123773 4.506545 6.697522 8.206776 6.559979 9.150985 7.711740 9.049674 4.374974 3.801433 5.935510 0.000000 3.343985 2.546940 4.247705 2.132530 3.062024 4.015865 2.187920 1.106447 3.378867 2.212485 3.846251 3.174568 4.215813 5.703725 3.911646 6.640688 5.188004 6.454213 4.226377 5.016075 3.563740 2.744411 0.000000 2.088043 3.324905 2.050241 3.414070 5.170870 6.480799 2.279448 3.157630 1.098781 3.189260 3.275285 4.062316 7.416790 8.744580 7.730929 9.955930 9.079442 10.189517 4.284287 4.187960 6.274368 2.533190 4.171681 0.000000 2.129777 3.073826 3.655164 3.425069 2.917684 2.917921 2.932893 2.196139 3.023757 1.106386 3.504782 2.190261 4.485999 5.624949 4.658358 6.942468 6.188308 7.059085 3.170769 5.006336 3.176088 3.979493 2.387252 3.962029 0.000000 2.818766 5.249467 5.191180 3.940994 2.129860 2.455536 4.569399 3.537007 4.219028 2.191730 5.584927 1.101161 4.067109 4.843572 5.016501 6.322836 6.454908 6.970417 5.306089 7.105332 2.605087 5.434088 4.026942 4.699525 2.443778 0.000000 2.541394 5.009740 4.892124 2.703041 2.070081 3.768792 3.892712 2.922969 3.589601 2.172442 5.534966 1.099087 4.468744 5.529901 5.397096 6.819976 6.710469 7.456040 5.754686 6.950547 3.315541 4.474047 3.724555 3.738065 3.085630 1.817366 0.000000 6.062034 6.835161 8.030223 4.316762 2.407375 3.313809 6.158675 4.630935 6.844484 4.714355 7.947679 3.902054 1.106632 2.188441 2.181905 2.825227 2.816900 3.387836 7.945201 9.275178 2.140379 6.556934 4.335160 7.323929 4.935001 4.347399 4.310722 0.000000 7.187002 8.041075 9.148067 6.630582 4.045398 2.724093 7.788879 6.340956 8.264805 5.848317 8.861899 5.101086 2.175998 1.107128 2.825252 2.189332 3.398039 2.845711 8.309462 10.254542 2.721389 8.499853 5.900457 8.968629 5.515862 4.893103 5.897761 3.090633 0.000000 7.149645 8.475892 9.353801 6.334656 3.659318 3.241143 7.914767 6.405520 8.274037 5.915254 9.326347 4.799774 2.192430 1.106885 3.521951 2.189869 3.991683 3.517373 8.970414 10.771936 2.781341 8.526496 6.197415 8.788669 5.899278 4.648390 5.312764 2.515200 1.779198 0.000000 5.797866 5.389139 7.157233 4.093107 3.207049 3.507688 5.177078 3.839209 6.249575 4.337436 6.643549 4.369485 2.201963 3.522199 1.107746 3.992303 2.190649 3.515924 6.619624 7.789129 2.754432 5.586344 3.001011 6.979914 4.220988 4.947836 5.071783 2.506274 3.831704 4.365935 0.000000 6.423286 6.242741 7.874121 5.474221 3.816547 2.926441 6.259549 4.945115 7.123463 4.956493 7.270007 4.873920 2.183851 2.821066 1.108107 3.385599 2.185720 2.831718 6.862664 8.481568 2.713759 6.881365 4.142300 7.963898 4.504651 5.078962 5.779595 3.087917 2.633683 3.829692 1.785020 0.000000 9.287142 10.029120 11.291786 8.092738 5.738217 5.097430 9.652005 8.138363 10.275053 7.917500 11.023356 7.039460 3.512111 2.180692 3.986852 1.106856 3.512630 2.191530 10.624063 12.369500 4.698996 10.184411 7.652151 10.876297 7.758645 6.985858 7.621624 3.833747 2.506551 2.521610 5.036835 4.205222 0.000000 8.628972 9.310283 10.617958 6.934545 4.932468 5.041539 8.759704 7.237699 9.477345 7.263361 10.433738 6.372595 2.838013 2.182900 3.408082 1.109901 2.837016 2.180926 10.278285 11.743182 4.239910 9.140340 6.803509 9.975066 7.319217 6.571054 6.789852 2.656720 3.100907 2.501537 4.237736 4.076815 1.778396 0.000000 7.977966 7.773271 9.510377 5.803196 4.727811 5.146357 7.396336 6.017639 8.468627 6.540411 9.087033 6.173041 2.835947 3.403629 2.181684 2.835556 1.109565 2.182015 9.119767 10.195657 4.223518 7.618832 5.313479 9.050657 6.566582 6.697446 6.667648 2.640810 4.081538 4.228945 2.503440 3.098101 3.846732 2.670410 0.000000 8.294064 7.608975 9.556896 6.488414 5.459660 5.275703 7.574695 6.322700 8.730697 6.822971 8.877416 6.753445 3.517755 3.991044 2.180475 3.513621 1.106899 2.192707 8.740277 9.889792 4.684726 7.890868 5.404546 9.475889 6.579652 7.189406 7.453370 3.822780 4.222311 5.038226 2.519440 2.505566 4.357327 3.847419 1.779229 0.000000 9.770617 9.718783 11.416436 8.050676 6.373045 6.007029 9.500958 8.082408 10.461778 8.298338 10.910812 7.792201 3.997132 3.517083 3.514370 2.190953 2.190024 1.106805 10.659985 12.069142 5.436627 9.871533 7.343824 11.126968 8.110036 8.024401 8.414668 4.207763 3.856524 4.356769 4.356205 3.842885 2.538026 2.497412 2.500504 2.537646 0.000000 8.897123 8.881511 10.505470 7.705626 5.763791 4.818334 8.829115 7.442068 9.685521 7.431759 9.929088 7.023976 3.413808 2.839440 2.833608 2.180254 2.179850 1.109427 9.472925 11.125410 4.571672 9.369891 6.677547 10.458772 7.046852 7.096838 7.818190 4.075378 2.678440 3.847132 3.841506 2.659429 2.498822 3.092784 3.093506 2.500687 1.780371 0.000000 4.321918 2.694419 3.438644 5.897767 6.349993 5.919519 3.952048 4.458161 4.142945 4.262351 2.172177 5.676348 7.442470 8.545491 7.000887 9.683079 8.358347 9.357365 1.103757 2.869496 6.392805 4.800007 4.298250 5.178109 3.540898 5.850920 6.396720 8.009225 8.204367 9.052402 6.399116 6.535626 10.481947 10.207192 8.892384 8.310918 10.329291 9.100664 0.000000 2.800216 2.748530 2.690609 5.046901 5.176783 4.845197 3.388555 3.665359 3.088100 2.938965 2.179039 4.231881 6.641676 7.701023 6.576975 9.004530 8.068754 8.963500 1.101596 3.513925 5.363620 4.435261 3.850814 4.110282 2.269198 4.275669 4.914177 7.162971 7.413881 8.018706 6.072969 6.210908 9.773247 9.476173 8.542308 8.261021 10.006155 8.788885 1.798462 0.000000 4.055534 3.430447 2.801708 6.425684 6.922103 6.600407 4.350832 5.091049 3.884310 4.571530 2.172059 5.901613 8.405383 9.464878 8.242635 10.748253 9.694359 10.628774 1.103586 2.787540 7.149037 5.210368 5.298864 4.738284 4.036639 5.932689 6.452750 8.917350 9.134305 9.795759 7.680346 7.830468 11.510775 11.236049 10.177357 9.783705 11.652457 10.403484 1.795141 1.786748 0.000000 4.867614 2.678205 2.668132 5.718050 7.660516 8.341730 3.393701 4.858711 3.576861 5.414409 2.168590 6.879317 9.278378 10.690760 8.917087 11.729966 10.145017 11.449742 3.512496 1.102039 8.329159 3.375390 5.131455 3.982546 5.491438 7.475510 7.051452 9.416894 10.703510 11.097827 7.988083 8.885075 12.703243 11.933468 10.295558 10.107527 12.318997 11.514156 3.845240 4.333320 3.807653 0.000000 5.357496 2.759643 3.404321 6.377079 7.837851 8.040420 4.049090 5.220318 4.407449 5.624400 2.169405 7.159548 9.131319 10.447966 8.581845 11.463523 9.799761 11.037819 2.810724 1.103323 8.212375 4.345529 5.187199 5.135611 5.345351 7.621137 7.588768 9.460891 10.298126 10.970862 7.730101 8.345709 12.383728 11.818021 10.125644 9.641005 11.913362 10.941541 2.668206 3.838573 3.097474 1.794877 0.000000 5.027852 3.430926 2.690808 6.730764 8.177684 8.456619 4.333334 5.653859 4.050196 5.748060 2.169432 7.209482 9.816801 11.099662 9.525635 12.263830 10.865213 12.037227 2.847077 1.103566 8.700055 4.685795 5.944150 4.563786 5.597300 7.562832 7.491852 10.112860 10.954298 11.469018 8.724484 9.315043 13.154933 12.593243 11.162414 10.854276 12.979410 11.963231 3.283420 3.813940 2.618109 1.794381 1.794999 0.000000 3.665534 4.409491 5.308376 0.993840 2.138848 4.278750 3.272378 2.003200 3.964861 2.728562 5.523236 2.571125 3.820206 5.272438 4.228281 6.169071 5.303987 6.424192 6.060610 6.735175 3.337291 3.447847 2.394474 4.234331 3.555783 3.646327 2.486402 3.375706 5.847179 5.429919 3.543586 4.905387 7.182468 5.986179 5.037330 5.884507 7.239178 6.962489 6.408171 5.487221 7.013890 6.632373 7.160153 7.566992 0.000000 C15H24O6 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 0 276.15689999999984 AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,8,7,21,9,11,4,6,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:13.3,17.1/rA:45OOOOOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s4s7;s1s3s7;s1s8;s2s3;s5s10;;s13;s13;s14;s15;s16s17;s11;s11;s5s6s13;s7;s8;s9;s10;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6871982 0.1270010 0.1224230 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= 15225 NPrTT= 76758 LenC2= 12826 LenP2D= 39918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.75D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1035.59258050260 -1035.74054017364 -0.147959671036 -1035.85172636092 -0.111186187285 -1034.85760613938 0.994120221544 -1035.94369830574 -1.086092166364 -1036.02940969789 -0.085711392152 -1036.04129257930 -0.011882881405 -1036.04223291741 -0.000940338108 -1036.04231016321 -0.000077245804 -1036.04231584609 -0.000005682877 -1036.04245192117 -0.000136075080 -1036.04245409757 -0.000002176403 -1036.04245307109 0.000001026487 -1036.04245447218 -0.000001401097 -1036.04245454231 -0.000000070125 -1036.04245454315 -0.000000000845 -1036.04245454331 -0.000000000160 -1036.04245454341 -0.000000000101 -1036.04245454 18 1.031153179186e+03 -6.058753254949e+03 2.173284352009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 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= 720000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.70D+02 3.72D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 7.39D+01 2.07D+00. 135 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.78D-01 2.79D-02. 135 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 8.97D-05 7.00D-04. 78 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 5.69D-09 4.34D-06. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 4.11D-13 4.04D-08. 1 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.23D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 622 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.136 -1.694 157.077 2.025 -2.978 153.148 288.820 5.557 258.803 4.740 -14.740 284.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5618.500S 2018-03-25T16:52:13.000+02:00 -18.82245 -18.77922 -18.77547 -18.77447 -18.77346 -18.76796 -10.03762 -10.01050 -10.00502 -9.96711 -9.96690 -9.96428 -9.96353 -9.92707 -9.90903 -9.90273 -9.90103 -9.89886 -9.89703 -9.88938 -9.88853 -1.01827 -1.00285 -0.95093 -0.93961 -0.93324 -0.90529 -0.76915 -0.73750 -0.72045 -0.69538 -0.67884 -0.67569 -0.63266 -0.63160 -0.58088 -0.55994 -0.55725 -0.54620 -0.52774 -0.51683 -0.50072 -0.47690 -0.47024 -0.46266 -0.44335 -0.43757 -0.42892 -0.42165 -0.41624 -0.40835 -0.40105 -0.39708 -0.39407 -0.39015 -0.38717 -0.37224 -0.35967 -0.35051 -0.34901 -0.34553 -0.34293 -0.33995 -0.32980 -0.32531 -0.32076 -0.31772 -0.31400 -0.30854 -0.29869 -0.28521 -0.28413 -0.28048 -0.27800 -0.27399 -0.27008 -0.24328 -0.23867 -0.23141 -0.22424 -0.21545 -0.05965 0.00276 0.02900 0.05764 0.06489 0.08055 0.08153 0.08645 0.08911 0.09609 0.09769 0.10384 0.10759 0.11102 0.11199 0.11634 0.12084 0.12826 0.13085 0.13321 0.13387 0.13530 0.14031 0.14191 0.15585 0.16557 0.16795 0.17238 0.17534 0.17857 0.18341 0.18670 0.18859 0.19142 0.19264 0.19501 0.19769 0.20071 0.20465 0.20800 0.21162 0.21545 0.22234 0.23367 0.25358 0.25513 0.25741 0.26746 0.27227 0.27992 0.28485 0.29591 0.30016 0.30125 0.30605 0.31032 0.32003 0.32355 0.32847 0.33683 0.33855 0.34371 0.34918 0.35449 0.35841 0.36630 0.37174 0.37666 0.38741 0.39485 0.40224 0.40755 0.41349 0.41999 0.42339 0.43989 0.44157 0.45839 0.46642 0.47237 0.47500 0.48063 0.48917 0.49568 0.51036 0.51755 0.52714 0.54782 0.56719 0.57073 0.64786 0.64913 0.66974 0.68705 0.70162 0.73074 0.73383 0.75665 0.76992 0.79557 0.80570 0.82546 0.83953 0.84314 0.85680 0.87409 0.88599 0.89741 0.90852 0.92067 0.93488 0.94455 0.95358 0.96059 0.96426 0.97571 0.98663 1.00363 1.01139 1.01733 1.03398 1.04268 1.05728 1.06121 1.06893 1.07712 1.08620 1.10021 1.10522 1.11328 1.11772 1.11828 1.13542 1.16001 1.16440 1.16878 1.18604 1.18925 1.20243 1.21413 1.21762 1.23948 1.27122 1.28219 1.30954 1.33734 1.37285 1.42041 1.43285 1.48554 1.70672 1.70853 1.74118 1.77645 1.83325 1.85448 22.39048 22.40127 22.45604 22.51706 22.52017 22.55793 22.58590 22.60366 22.61659 22.62713 22.63889 22.64713 22.66159 22.66660 22.67653 41.49733 41.52887 41.53075 41.54715 41.57318 41.57952 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 O O O O O O 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 -0.249925 -0.301637 -0.246688 -0.451987 -0.304292 -0.221773 -0.135319 -0.143730 -0.111944 -0.043179 0.362562 -0.417811 -0.148652 -0.440644 -0.433234 -0.394042 -0.391873 -0.389578 -0.679832 -0.686967 0.219912 0.266265 0.245364 0.256520 0.253621 0.264774 0.273516 0.240365 0.225195 0.210670 0.202747 0.221185 0.206640 0.194813 0.195506 0.208079 0.204664 0.196317 0.220490 0.248592 0.220847 0.237317 0.218631 0.224016 0.374499 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C C C C C C C C C -0.249925 -0.301637 -0.246688 -0.077487 -0.304292 -0.221773 0.130946 0.101633 0.144576 0.210442 0.362562 0.120479 0.091713 -0.004780 -0.009302 0.007410 0.011712 0.011403 0.010096 -0.007003 0.219912 0.00000 1.11273956e+00 6.04532299e-01 3.91902509e-01 2.18136360e+02 -1.69364258e+00 1.57077230e+02 2.02466790e+00 -2.97823249e+00 1.53148339e+02 -7.9058 -3.6181 -0.0006 -0.0005 0.0003 5.3230 18.9304 26.0912 29.0986 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0312 25.9407 28.9899 37.2517 60.4126 71.4016 83.8646 105.6641 146.0266 168.2744 183.3089 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