Gaussian 09 GINC-KIMIK2072 CBGUSER 000003180 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,15,8,6,7,13,14,17,18,10,4,5,9,19,12,16,11,3,1,2/E:(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1/rA:48O1ONCCCCCCCC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;;s2;s13s16;s14s16;s2s15;s15;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s19;s19;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14421.inp" -scrdir="/scratch/" chk=000003180.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 000003180 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R48 R49 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 15 16 16 17 18 19 19 20 20 20 21 21 21 11 16 19 4 5 9 6 22 23 7 24 25 8 26 27 8 28 29 30 31 10 32 33 11 34 35 12 13 14 17 36 18 37 19 20 38 39 17 18 42 43 40 41 21 44 45 46 47 48 1.2289 1.3609 1.4267 1.4697 1.4697 1.4627 1.5296 1.0968 1.0981 1.5293 1.0979 1.0931 1.5244 1.0959 1.0974 1.5245 1.0976 1.0959 1.0969 1.0956 1.5286 1.0979 1.0984 1.5217 1.0959 1.0933 1.4928 1.3761 1.376 1.3949 1.0838 1.3948 1.0856 1.5221 1.526 1.0974 1.0972 1.3949 1.3949 1.0866 1.086 1.0962 1.0978 1.5203 1.0963 1.0963 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 3 3 3 10 10 32 9 9 9 11 11 34 1 1 10 11 11 13 12 12 17 12 12 18 19 19 19 20 20 38 2 2 17 13 13 16 14 14 16 2 2 2 15 15 40 15 15 15 21 21 44 20 20 20 46 46 47 2 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 5 9 9 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 10 12 12 13 14 14 17 36 36 18 37 37 20 38 39 38 39 39 17 18 18 16 42 42 16 43 43 15 40 41 40 41 41 21 44 45 44 45 45 46 47 48 47 48 48 117.0778 111.1873 110.4764 110.4693 111.15 109.8367 110.8493 108.0492 109.5583 107.279 111.1451 111.0672 112.0033 109.7358 104.963 107.6969 111.3198 109.7425 109.5598 109.7092 109.4611 106.9469 111.3419 109.6101 109.791 109.4162 109.6334 106.9456 110.4538 109.5034 110.1 109.4926 110.1014 107.1254 111.0978 109.4366 111.1353 108.2424 110.1087 106.6759 112.0528 109.2132 110.8699 108.9718 105.2762 110.3952 122.0738 119.2116 118.7145 118.5792 118.6528 122.768 118.611 123.9951 117.3939 118.6196 122.5196 118.8597 111.6729 109.2346 109.4168 110.2185 110.2918 105.8322 120.0114 119.9953 119.9932 120.0052 119.7079 120.2868 120.003 117.6499 122.3245 108.8551 109.0183 111.492 110.115 107.8843 109.4641 111.4965 109.8513 109.926 109.2444 109.0068 107.2127 110.2636 110.9896 111.0096 108.092 108.0707 108.3092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 16 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 9 9 34 34 35 35 1 1 10 10 11 11 14 14 11 11 13 13 12 12 36 36 12 12 37 37 20 20 20 38 38 38 39 39 39 19 19 19 38 38 38 39 39 39 2 2 18 18 2 2 17 17 15 15 15 44 44 44 45 45 45 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 17 18 15 40 41 6 22 23 6 22 23 7 24 25 7 24 25 10 32 33 10 32 33 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 11 34 35 11 34 35 11 34 35 1 12 1 12 1 12 13 14 13 14 17 36 17 36 18 37 18 37 16 42 16 42 16 43 16 43 2 40 41 2 40 41 2 40 41 21 44 45 21 44 45 21 44 45 13 42 13 42 14 43 14 43 46 47 48 46 47 48 46 47 48 -149.9907 30.0881 150.8171 -89.044 31.9208 -58.9651 -178.4853 63.1374 178.0036 58.4834 -59.894 58.9506 -63.5279 176.0074 -178.014 59.5075 -60.9572 -174.7386 -55.2695 62.2893 61.8133 -178.7175 -61.1588 55.8206 177.4685 -65.3915 176.4013 -61.9508 55.1892 -67.0283 54.6196 171.7596 -55.8009 65.4031 -177.4008 67.4441 -171.3519 -54.1557 -177.0777 -55.8737 61.3225 -52.3256 68.3326 -174.1342 -173.9929 -53.3347 64.1985 68.9441 -170.3976 -52.8645 52.3267 -68.338 174.1344 -68.9905 170.3448 52.8172 174.0181 53.3534 -64.1741 178.9851 58.1459 -63.713 58.8052 -62.034 176.1071 -57.4539 -178.2931 59.8479 0.6334 -179.3126 121.6122 -58.3338 -119.9697 60.0843 -179.9582 0.0122 -0.0106 179.9598 179.9731 -0.0268 0.004 -179.9958 -179.9728 -0.3623 -0.0037 179.6068 -0.0063 -179.9911 179.9936 0.0088 0.0056 178.3155 -179.6194 -1.3095 -179.356 61.1857 -58.2247 -57.179 -176.6373 63.9523 58.2482 -61.2101 179.3795 178.2361 -60.5115 57.2328 56.626 177.8784 -64.3773 -59.871 61.3815 179.1258 -179.9128 0.0719 0.0083 179.993 179.9131 1.6848 -0.008 -178.2363 179.9111 60.1623 -60.3537 58.3061 -61.4428 178.0413 -58.5506 -178.2995 61.1846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 288 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= 16290 NPrTT= 81525 LenC2= 12117 LenP2D= 37535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.27D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00365 0.00434 0.00466 0.00497 0.00600 0.00643 0.00684 0.00744 0.00903 0.01016 0.01853 0.01934 0.02085 0.02154 0.02167 0.02185 0.02241 0.02256 0.02284 0.02317 0.02346 0.02798 0.03197 0.03400 0.03645 0.03730 0.04090 0.04183 0.04352 0.04551 0.04878 0.04908 0.04926 0.04994 0.05100 0.05235 0.05569 0.05572 0.05612 0.05644 0.05685 0.05784 0.05982 0.06137 0.06748 0.07923 0.08013 0.08040 0.08255 0.08345 0.08585 0.09036 0.09177 0.09314 0.09340 0.09358 0.11222 0.11980 0.12067 0.12191 0.12305 0.12856 0.12924 0.13661 0.15094 0.15225 0.15957 0.15995 0.16000 0.16003 0.16018 0.16041 0.16071 0.18734 0.21134 0.21777 0.21909 0.21957 0.21996 0.22153 0.22520 0.23286 0.24216 0.24506 0.24866 0.25222 0.26994 0.28127 0.29032 0.29243 0.29531 0.29665 0.29839 0.30160 0.30206 0.30614 0.31765 0.33008 0.33773 0.33906 0.33918 0.33928 0.33953 0.33976 0.33989 0.33997 0.34018 0.34041 0.34076 0.34099 0.34112 0.34127 0.34144 0.34153 0.34185 0.34245 0.34277 0.34289 0.34363 0.34492 0.34683 0.35167 0.35285 0.35375 0.35489 0.35638 0.35911 0.37982 0.40642 0.42610 0.43701 0.45997 0.46782 0.49224 0.50537 0.55172 0.89351 RFO step: Lambda=-9.96319668D-09. 1 2 0.00086654 0.00000090 0.00000021 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 2.40087 2.63726 2.79634 2.81131 2.80891 2.80720 2.91434 2.09013 2.12276 2.91441 2.12408 2.08910 2.92012 2.09219 2.09260 2.92024 2.09253 2.09240 2.09760 2.09114 2.90854 2.08765 2.11228 2.89424 2.09485 2.09534 2.82895 2.69292 2.68415 2.65140 2.06864 2.65701 2.06995 2.88992 2.92322 2.09156 2.09155 2.68326 2.68625 2.06750 2.06661 2.09724 2.09721 2.91706 2.09609 2.09603 2.08823 2.09007 2.09002 2.06448 1.93710 1.94690 1.96548 1.94080 1.88721 1.93965 1.92154 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2.65140 2.06866 2.65704 2.06995 2.88991 2.92322 2.09156 2.09156 2.68329 2.68624 2.06750 2.06662 2.09727 2.09720 2.91707 2.09610 2.09604 2.08823 2.09008 2.09003 2.06450 1.93704 1.94705 1.96556 1.94076 1.88726 1.93969 1.92151 1.90164 1.87177 1.94359 1.93161 1.90022 1.90421 1.91351 1.86918 1.93227 1.90948 1.89672 1.93290 1.91096 1.88041 1.93201 1.89818 1.90889 1.91092 1.93283 1.87996 1.91775 1.90887 1.93030 1.90833 1.93029 1.86749 1.95547 1.89000 1.95900 1.88891 1.91472 1.85132 1.96904 1.89377 1.94113 1.91445 1.89339 1.84816 2.10768 2.10549 2.07001 2.14625 2.07183 2.06509 2.11048 2.09886 2.07384 2.12061 2.05499 2.10759 1.95347 1.90302 1.90199 1.91861 1.91842 1.86614 2.01430 2.17363 2.09526 2.09305 2.12243 2.06770 2.08188 2.08834 2.11297 1.87007 1.90846 1.90834 1.93832 1.93961 1.89863 1.96064 1.91157 1.91172 1.90958 1.91008 1.85739 1.94294 1.93728 1.93754 1.88209 1.88207 1.87933 3.12950 -0.01021 -3.12119 -1.01887 1.05819 -1.02697 -3.13848 1.09475 3.04887 0.93736 -1.11259 1.02567 -1.09568 3.13751 -3.06044 1.10139 -0.94860 -2.79168 -0.70972 1.32805 1.29985 -2.90138 -0.86360 0.99237 3.12734 -1.10700 3.08365 -1.06457 0.98428 -1.15140 0.98357 3.03241 -0.98830 1.11179 -3.12260 1.14892 -3.03418 -0.98538 -3.09234 -0.99226 1.05654 -0.94592 1.14893 -3.08186 -3.06715 -0.97230 1.08009 1.14493 -3.04340 -0.99101 0.94292 -1.15226 3.07886 -1.14955 3.03845 0.98639 3.06317 0.96798 -1.08408 2.99966 0.87465 -1.15141 0.91707 -1.20795 3.04918 -1.09551 3.06265 1.03660 0.02451 -3.11248 2.13780 -0.99919 -2.13423 1.01197 -3.11160 0.02459 0.02540 -3.12160 3.13352 -0.00279 -0.00268 -3.13899 -3.13506 0.00472 0.00138 3.14115 0.00038 -3.13760 3.13677 -0.00122 0.00219 -3.14059 -3.13753 0.00288 -3.14083 1.05913 -1.05702 -1.01433 -3.09755 1.06948 1.01679 -1.06643 3.10060 -3.13601 -1.01025 1.02067 1.02964 -3.12778 -1.09687 -1.01991 1.10585 3.13677 -3.13654 0.00156 0.00326 3.14136 3.13511 -0.00528 -0.00452 3.13827 -3.14156 1.04491 -1.04471 1.01473 -1.08198 3.11158 -1.01412 -3.11083 1.08273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.004302 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458542e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 15 16 16 17 18 19 19 20 20 20 21 21 21 11 16 19 4 5 9 6 22 23 7 24 25 8 26 27 8 28 29 30 31 10 32 33 11 34 35 12 13 14 17 36 18 37 19 20 38 39 17 18 42 43 40 41 21 44 45 46 47 48 1.2705 1.3956 1.4798 1.4877 1.4864 1.4855 1.5422 1.1061 1.1233 1.5422 1.124 1.1055 1.5453 1.1071 1.1074 1.5453 1.1073 1.1072 1.11 1.1066 1.5391 1.1047 1.1178 1.5316 1.1085 1.1088 1.497 1.425 1.4204 1.4031 1.0947 1.406 1.0954 1.5293 1.5469 1.1068 1.1068 1.4199 1.4215 1.0941 1.0936 1.1098 1.1098 1.5436 1.1092 1.1092 1.105 1.106 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 8 8 28 6 6 6 7 7 30 3 3 3 10 10 32 9 9 9 11 11 34 1 1 10 11 11 13 12 12 17 12 12 18 19 19 19 20 20 38 2 2 17 13 13 16 14 14 16 2 2 2 15 15 40 15 15 15 21 21 44 20 20 20 46 46 47 2 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 5 9 9 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 8 28 29 28 29 29 7 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 10 12 12 13 14 14 17 36 36 18 37 37 20 38 39 38 39 39 17 18 18 16 42 42 16 43 43 15 40 41 40 41 41 21 44 45 44 45 45 46 47 48 47 48 48 118.2859 110.9874 111.5491 112.6135 111.1997 108.129 111.1339 110.096 108.9558 107.2455 111.3626 110.674 108.8733 109.1031 109.6334 107.0959 110.7094 109.4065 108.6751 110.7495 109.4883 107.7385 110.6948 108.7592 109.3723 109.4847 110.7448 107.7131 109.8737 109.37 110.6005 109.3394 110.6001 106.9996 112.0435 108.2896 112.2378 108.2285 109.705 106.0716 112.8181 108.5065 111.2196 109.6975 108.472 105.8929 120.7591 120.6345 118.6059 122.9708 118.7062 118.3223 120.9209 120.2552 118.8232 121.5008 117.739 120.7601 111.9251 109.0306 108.9817 109.9291 109.9158 106.9223 115.4112 124.5379 120.0508 119.9222 121.6079 118.4696 119.2824 119.6546 121.063 107.1477 109.3452 109.3419 111.0595 111.1272 108.7845 112.3351 109.5256 109.532 109.4116 109.4397 106.4214 111.3223 110.998 111.0118 107.8362 107.8348 107.6776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 16 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 9 9 34 34 35 35 1 1 10 10 11 11 14 14 11 11 13 13 12 12 36 36 12 12 37 37 20 20 20 38 38 38 39 39 39 19 19 19 38 38 38 39 39 39 2 2 18 18 2 2 17 17 15 15 15 44 44 44 45 45 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 16 16 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 17 18 15 40 41 6 22 23 6 22 23 7 24 25 7 24 25 10 32 33 10 32 33 8 26 27 8 26 27 8 26 27 8 28 29 8 28 29 8 28 29 7 30 31 7 30 31 7 30 31 6 30 31 6 30 31 6 30 31 11 34 35 11 34 35 11 34 35 1 12 1 12 1 12 13 14 13 14 17 36 17 36 18 37 18 37 16 42 16 42 16 43 16 43 2 40 41 2 40 41 2 40 41 21 44 45 21 44 45 21 44 45 13 42 13 42 14 43 14 43 46 47 48 46 47 48 46 47 179.283 -0.6031 -178.8085 -58.3521 60.6557 -58.8283 -179.8108 62.7371 174.711 53.7285 -63.7236 58.7533 -62.7936 179.751 -175.3767 63.0763 -54.379 -159.9957 -40.7036 76.0486 74.4384 -166.2695 -49.5173 56.8602 179.1874 -63.4223 176.6809 -60.9919 56.3984 -65.9675 56.3598 173.75 -56.6259 63.6966 -178.9148 65.8305 -173.847 -56.4584 -177.1778 -56.8552 60.5334 -54.2107 65.8122 -176.5922 -175.7503 -55.7274 61.8682 65.5854 -174.3917 -56.7962 54.0377 -66.0038 176.4195 -65.8509 174.1075 56.5309 175.5211 55.4795 -62.0971 171.8272 50.0619 -66.0253 52.4991 -69.2662 174.6466 -62.8127 175.422 59.3348 1.4561 -178.2861 122.5464 -57.1958 -122.2237 58.0341 -178.3 1.3949 1.4425 -178.8625 179.5419 -0.1546 -0.1542 -179.8507 -179.6275 0.2677 0.0818 179.977 0.0221 -179.7694 179.7229 -0.0687 0.121 -179.9492 -179.7711 0.1588 -179.9082 60.7321 -60.5139 -58.0708 -177.4305 61.3235 58.3048 -61.0549 177.6991 -179.6535 -57.8554 58.5081 59.0262 -179.1757 -62.8122 -58.4043 63.3937 179.7572 -179.7066 0.0915 0.1851 179.9831 179.6262 -0.3027 -0.255 179.8162 -179.9922 59.8746 -59.8516 58.1448 -61.9884 178.2854 -58.1013 -178.2344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:21,20,15,8,6,7,13,14,17,18,10,4,5,9,19,12,16,11,3,1,2/E:(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1/rA:48O1ONCCCCCCCC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;;s2;s13s16;s14s16;s2s15;s15;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s19;s19;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.297367 0.000000 4.225242 8.879983 0.000000 5.048044 10.241491 1.469671 0.000000 4.884867 8.900928 1.469743 2.425166 0.000000 6.504327 11.304530 2.474227 1.529595 2.900660 0.000000 6.374095 10.064290 2.473988 2.900296 1.529324 2.504374 0.000000 7.019385 11.353563 2.922638 2.521678 2.521861 1.524378 1.524468 0.000000 2.773743 7.938935 1.462685 2.409021 2.408977 3.773221 3.772907 4.291464 0.000000 2.410774 6.474807 2.466933 3.771736 2.908607 4.937714 4.292396 5.218689 1.528611 0.000000 1.228947 5.605178 3.820751 4.936197 4.308561 6.258612 5.759824 6.624128 2.529586 1.521670 0.000000 2.351494 4.112358 5.057210 6.298847 5.346268 7.525869 6.721661 7.770975 3.916996 2.593595 1.492820 0.000000 3.573622 3.658610 5.231386 6.620061 5.299576 7.647755 6.498639 7.727128 4.400727 2.884952 2.467312 1.376112 0.000000 2.755708 3.658369 6.263085 7.402294 6.608816 8.715578 8.029771 9.021773 4.996935 3.844211 2.468192 1.376042 2.415976 0.000000 8.295289 2.399112 11.038648 12.400673 10.912474 13.470125 12.067020 13.399110 10.080520 8.639357 7.715647 6.250378 5.868475 5.602138 0.000000 4.961716 1.360934 7.581365 8.919761 7.662796 10.024973 8.886670 10.123298 6.595571 5.150772 4.244245 2.751426 2.416100 2.415982 3.610085 0.000000 4.732280 2.386817 6.594484 7.999574 6.581034 8.981725 7.701341 8.999734 5.795553 4.278931 3.746522 2.382817 1.394901 2.789659 4.602837 1.394897 0.000000 4.149379 2.386614 7.439428 8.657984 7.674634 9.906718 9.030747 10.132998 6.260243 4.976322 3.747068 2.382782 2.789759 1.394807 4.258202 1.394887 2.415941 0.000000 6.885078 1.426716 9.871018 11.186330 9.877017 12.330285 11.115444 12.373764 8.823052 7.425241 6.382967 4.928691 4.750378 4.153376 1.522052 2.378098 3.614380 2.783736 0.000000 9.167810 3.761528 12.188818 13.507201 12.055929 14.640096 13.267146 14.566893 11.151909 9.772107 8.734281 7.320767 7.120712 6.496542 1.526043 4.842973 5.947305 5.183860 2.522110 0.000000 10.560359 4.916762 13.373345 14.727642 13.139374 15.795315 14.275210 15.629320 12.412309 10.999459 10.056677 8.631004 8.288349 7.907435 2.517994 6.089119 7.047911 6.595872 3.872783 1.520262 0.000000 4.995152 10.403028 2.111109 1.096765 3.376436 2.140587 3.887313 3.454533 2.646339 4.038453 5.028420 6.421757 6.856624 7.436518 12.626743 9.072654 8.233063 8.721844 11.344594 13.728834 15.003444 0.000000 5.050852 10.544382 2.124752 1.098112 2.716687 2.161042 3.323270 2.819544 2.673443 4.119862 5.112299 6.530559 6.981906 7.542021 12.608671 9.206328 8.369056 8.841657 11.384317 13.628698 14.861834 1.767541 0.000000 4.876987 9.171812 2.127325 2.722947 1.097870 3.330495 2.162889 2.825724 2.673486 3.301001 4.473241 5.562827 5.670521 6.718872 11.063316 7.922993 6.945314 7.824632 10.025742 12.108706 13.198929 3.724513 2.553160 0.000000 4.765964 8.022036 2.135177 3.389145 1.093139 3.876328 2.096919 3.424382 2.696759 2.569686 3.961155 4.744854 4.484430 6.057371 10.000157 6.838018 5.687534 6.994921 9.035264 11.180970 12.214229 4.224593 3.735210 1.769153 0.000000 7.193675 12.288766 3.416569 2.161765 3.880521 1.095929 3.453219 2.156758 4.565106 5.859124 7.089618 8.423857 8.638963 9.555913 14.453981 10.989846 9.991667 10.794237 13.280880 15.592874 16.774576 2.481063 2.457609 4.123713 4.905527 0.000000 6.799701 11.265936 2.767522 2.160513 3.342088 1.097378 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7.295284 12.643120 8.961739 8.142826 8.587259 11.305470 13.818534 15.163554 0.000000 5.183234 10.858590 2.163353 1.123319 2.751835 2.183053 3.358188 2.826137 2.769559 4.260744 5.276352 6.706117 7.268275 7.759327 13.232234 9.498324 8.670291 9.093233 11.870252 14.408987 15.773644 1.794960 0.000000 5.187495 9.857315 2.156972 2.745354 1.124012 3.354710 2.185531 2.827273 2.775732 3.636620 4.861855 6.032453 6.287657 7.224965 12.243830 8.580169 7.610329 8.410818 10.983880 13.508805 14.790354 3.742266 2.567353 0.000000 4.898952 8.507054 2.120058 3.402773 1.105504 3.927648 2.178618 3.497331 2.671522 2.751729 4.158011 5.021592 4.934464 6.355786 10.907588 7.308017 6.185968 7.381736 9.746484 12.256438 13.459245 4.217206 3.753307 1.793355 0.000000 7.213554 12.362789 3.450154 2.176877 3.926551 1.107140 3.500070 2.196775 4.627596 5.891590 7.113462 8.419629 8.726654 9.589055 14.757345 11.066308 10.080071 10.844839 13.485121 16.017856 17.307142 2.522289 2.483030 4.166112 4.971566 0.000000 6.731592 11.148816 2.765920 2.167553 3.339427 1.107358 2.810938 2.180783 4.104320 5.007556 6.354495 7.474940 7.553981 8.740950 13.535562 9.923643 8.836548 9.881905 12.351325 14.858626 16.075431 2.481377 3.091953 4.040120 4.155662 1.788591 0.000000 6.746067 10.158656 2.771621 3.346013 2.168654 2.813162 1.107321 2.180762 4.119483 4.485253 6.016722 6.871379 6.599410 8.268360 12.553829 9.034436 7.779505 9.251317 11.488586 13.973199 15.094620 4.160079 4.046817 3.094756 2.478238 3.835574 2.641191 0.000000 7.226849 10.856614 3.450512 3.926783 2.176551 3.499991 1.107249 2.196852 4.641372 5.142232 6.602304 7.515005 7.331389 8.861835 13.241004 9.720936 8.514856 9.876059 12.154139 14.636505 15.775477 4.970934 4.167167 2.485880 2.511584 4.357955 3.834839 1.788360 0.000000 7.305096 12.171042 3.380608 2.825821 2.826803 2.181220 2.180876 1.110001 4.602148 5.737312 7.071011 8.316126 8.510530 9.549952 14.587351 10.899862 9.845272 10.766706 13.349137 15.891039 17.152011 3.838164 2.653246 2.655441 3.833808 2.502691 3.094118 3.093641 2.500700 0.000000 8.198169 12.486949 3.950170 3.505335 3.505168 2.194462 2.194508 1.106582 5.400685 6.310783 7.772799 8.880824 8.847984 10.208423 14.901140 11.289829 10.112017 11.333734 13.758215 16.277882 17.458395 4.350320 3.840548 3.842886 4.344915 2.558865 2.507393 2.505698 2.560378 1.781813 0.000000 2.633760 8.318854 2.111208 2.544034 3.399596 3.996266 4.607903 4.864822 1.104737 2.157114 2.726560 4.150198 4.915657 5.108073 10.632983 6.945086 6.284442 6.442368 9.239461 11.751049 13.140220 2.243079 2.884181 3.688024 3.722769 4.622524 4.208712 4.821522 5.514932 5.122068 5.871852 0.000000 2.779015 8.427073 2.170934 2.884710 2.694559 4.300447 4.171718 4.642982 1.117771 2.185980 2.835974 4.255916 4.999631 5.228940 10.756028 7.052693 6.374299 6.561758 9.361105 11.882782 13.273452 3.204968 2.747698 2.528731 2.916183 5.002478 4.807166 4.691183 4.808223 4.620719 5.737671 1.775827 0.000000 3.167823 6.518550 2.671678 3.939547 3.434463 4.896498 4.489819 5.389559 2.163553 1.108548 2.172346 2.864432 2.916240 4.209159 8.915565 5.249879 4.251234 5.235369 7.685216 10.212035 11.469492 3.958150 4.644663 4.198696 3.059653 5.849012 4.687987 4.246561 5.256172 5.965619 6.230640 2.535219 3.092109 0.000000 3.152262 6.519514 2.836835 4.270351 2.899233 5.282718 4.216448 5.350147 2.198587 1.108808 2.156682 2.850951 2.930169 4.181995 8.922323 5.245863 4.262975 5.214594 7.680600 10.214217 11.481136 4.644873 4.650379 3.359154 2.178733 6.278838 5.368390 4.276133 4.686017 5.690445 6.271610 3.091127 2.536998 1.769612 0.000000 4.068702 4.535401 4.744873 6.156630 4.972588 7.012105 5.966834 7.195410 4.161107 2.646003 2.808485 2.191121 1.094679 3.441959 6.943874 3.429240 2.155887 3.926280 5.864641 8.345171 9.500054 6.294833 6.765642 5.649488 4.133654 8.038194 6.767545 5.629087 6.421347 7.752186 7.958689 4.679020 4.739213 2.356264 2.400188 0.000000 2.463871 4.663011 6.494730 7.450565 7.171392 8.849431 8.609654 9.413905 5.093629 4.194543 2.671455 2.160015 3.426177 1.095369 6.512553 3.441080 3.915354 2.179936 4.986225 7.300812 8.808021 7.211846 7.631222 7.339360 6.720692 9.587916 8.918363 8.674341 9.202126 9.628771 10.424558 4.988490 5.116241 4.651413 4.613886 4.336371 0.000000 8.937540 2.634703 11.567077 12.921860 11.748790 13.930031 12.815450 14.112261 10.626425 9.142577 8.265416 6.778098 6.193616 6.159798 1.106806 3.971004 4.848471 4.804788 2.160449 2.187485 2.810019 12.902290 13.381920 12.192036 10.814653 14.917973 13.679740 12.494508 13.083214 14.573838 14.882366 10.906676 10.881192 9.083290 8.921113 6.958986 6.936147 0.000000 8.900868 2.635896 11.505449 12.789704 11.876140 13.767371 12.897754 14.111902 10.590346 9.118485 8.236568 6.754600 6.174036 6.138395 1.106802 3.960263 4.835246 4.789821 2.159814 2.187311 2.804903 12.640696 13.349784 12.429788 11.014291 14.718305 13.409953 12.478723 13.291660 14.664925 14.853446 10.727979 10.991909 8.890002 9.077448 6.938111 6.912774 1.778531 0.000000 6.951534 2.123534 10.180118 11.352179 10.712931 12.511070 11.917428 12.992398 9.056490 7.715859 6.551068 5.158689 5.090585 4.178454 2.188633 2.747733 4.068888 2.837950 1.109813 2.820837 4.252094 11.111401 11.796791 11.147769 9.973553 13.381485 12.276343 11.647712 12.411913 13.439991 13.848488 9.056170 9.353901 7.660864 7.855563 6.086601 4.723919 3.093856 2.520743 0.000000 6.997862 2.123480 10.251097 11.503151 10.570165 12.692947 11.828033 12.993570 9.099158 7.744915 6.587316 5.189549 5.115502 4.208839 2.189476 2.763851 4.086226 2.861841 1.109796 2.820113 4.255712 11.412313 11.833530 10.878490 9.750261 13.604311 12.575473 11.666185 12.186328 13.339634 13.880954 9.269789 9.221211 7.888132 7.672226 6.112019 4.756312 2.524255 3.094041 1.804591 0.000000 5.848417 2.557828 7.247281 8.647974 7.410997 9.469000 8.319045 9.618650 6.602028 5.064796 4.749161 3.460938 2.185092 3.914018 4.770485 2.166623 1.094073 3.441759 4.035442 6.276236 7.250267 8.723108 9.259447 8.053575 6.488411 10.498544 9.139895 7.889625 8.658802 10.199483 10.315168 7.019690 7.098408 4.767761 4.792261 2.504372 5.009234 4.680349 4.671542 4.499700 4.511254 0.000000 4.874427 2.785152 8.505658 9.620565 9.043990 10.909201 10.389575 11.383644 7.233955 6.029526 4.676727 3.450225 3.925224 2.166667 4.118030 2.195651 3.458865 1.093605 2.598830 4.797442 6.313849 9.414312 9.916682 9.325180 8.387148 11.736436 10.839727 10.297403 10.892319 11.698332 12.328313 7.236763 7.361690 6.240908 6.213705 5.019853 2.507350 4.647861 4.636968 2.347004 2.365256 4.350723 0.000000 9.472584 4.128128 12.762917 13.944402 13.252782 15.093535 14.438435 15.552980 11.641440 10.292435 9.124007 7.727166 7.583292 6.702385 2.184076 5.168019 6.424757 5.347982 2.778615 1.109206 2.179745 13.695593 14.381840 13.674603 12.471605 15.968642 14.836025 14.143159 14.887564 16.003373 16.393409 11.639260 11.906112 10.228640 10.377613 8.535546 7.140803 3.101201 2.542980 2.592378 3.147476 6.614144 4.673016 0.000000 9.513988 4.130423 12.823576 14.071061 13.143630 15.246821 14.369198 15.557876 11.679990 10.319075 9.156142 7.753444 7.603526 6.728755 2.184133 5.180788 6.438168 5.367954 2.783864 1.109170 2.180083 13.942843 14.417537 13.464237 12.300210 16.157847 15.084574 14.160743 14.705849 15.924972 16.423804 11.810099 11.810257 10.401607 10.246161 8.556193 7.171052 2.539384 3.101139 3.157693 2.597191 6.622342 4.691582 1.776571 0.000000 11.771174 5.935580 14.916402 16.171917 15.267092 17.272608 16.403006 17.614439 13.847516 12.439864 11.348451 9.904061 9.592863 8.956252 3.531356 7.179665 8.313334 7.563083 4.743765 2.201012 1.105042 15.999791 16.609071 15.681531 14.402159 18.195449 17.004358 16.084321 16.750983 18.067190 18.421420 13.943229 14.080951 12.378738 12.387178 10.468927 9.449787 3.824969 3.821256 4.943307 4.945755 8.280622 6.943183 2.524366 2.524509 0.000000 11.310210 5.139684 14.107285 15.380975 14.469826 16.378629 15.500590 16.725784 13.153831 11.697452 10.743458 9.267695 8.765280 8.501821 2.832027 6.469590 7.425893 7.109956 4.249112 2.197653 1.106018 15.207028 15.918606 14.992531 13.594646 17.321217 16.017716 15.081896 15.867807 17.266717 17.467181 13.261612 13.510439 11.496590 11.649500 9.543919 9.145439 3.173000 2.617569 4.464664 4.817037 7.233727 6.698586 2.544736 3.106637 1.786926 0.000000 11.345538 5.141641 14.162729 15.496791 14.369605 16.520967 15.435927 16.730553 13.188461 11.721296 10.771262 9.290050 8.783063 8.523148 2.832047 6.480063 7.437668 7.125458 4.252817 2.197809 1.105993 15.431561 15.951370 14.800152 13.436927 17.496974 16.249592 15.098571 15.696664 17.193927 17.496013 13.412948 13.425963 11.651769 11.532166 9.562603 9.169702 2.623163 3.164987 4.817079 4.475427 7.241228 6.712100 3.106516 2.545671 1.786890 1.785889 0.000000 1.1811864 0.0685689 0.0658783 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= 245 245 245 245 245 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 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= 16290 NPrTT= 81525 LenC2= 11818 LenP2D= 36643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.45D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.604505497110 -905.769260698633 -0.164755201523 -905.962812243679 -0.193551545046 -902.836351511972 3.126460731707 -905.717495490401 -2.881143978429 -906.044312651329 -0.326817160928 -906.061630546872 -0.017317895543 -906.062574285397 -0.000943738526 -906.062941333492 -0.000367048095 -906.062950659505 -0.000009326012 -906.062790527475 0.000160132030 -906.062793672677 -0.000003145203 -906.062792953176 0.000000719501 -906.062794415407 -0.000001462231 -906.062794504636 -0.000000089229 -906.062794507865 -0.000000003230 -906.062794507962 -0.000000000097 -906.062794507987 -0.000000000025 -906.062794508 18 9.028806092997e+02 -5.241384908032e+03 1.866425061164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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. 9.24864681e-01 8.01974529e-01 -3.05444711e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014565657 -0.050662639 -0.023763434 0.001772446 0.028998158 0.017049798 0.003411642 0.002947714 0.006475791 -0.006435929 0.003529178 0.010934582 -0.008040154 0.013548864 0.010475065 -0.003476185 -0.001565339 0.000558350 -0.003485411 0.002212326 -0.001490715 -0.002897535 0.002656582 0.000174069 0.007611347 -0.001104333 0.008847297 0.001998073 -0.013121995 -0.005913831 0.010516741 0.030002519 0.017569826 -0.053297422 -0.008587463 -0.008814259 0.020300772 0.025450973 0.013951339 0.028577397 -0.011535835 -0.002913381 -0.002874141 -0.000167762 0.005143291 -0.003002455 -0.007343713 -0.001887164 -0.003448688 0.017116110 0.009818668 -0.004330825 -0.020944106 -0.008980220 0.022847523 -0.002139677 -0.008111482 -0.000847626 0.000925160 0.001482477 0.005082162 0.000342141 -0.002392818 0.003907942 -0.005879893 0.002834555 -0.002248645 -0.003770709 -0.014740947 -0.000511531 -0.002713769 -0.015478215 0.009049683 -0.002899304 0.001454122 -0.006027325 -0.004882732 -0.001144179 0.002004227 0.000219249 0.006328586 0.002142413 0.000038212 0.006129542 0.002233421 0.006214896 -0.004446965 -0.001585641 -0.001030755 -0.008078467 -0.005860254 0.004542626 0.001292230 -0.001743190 -0.004259663 0.001893956 0.001819826 -0.003954666 -0.012455550 -0.000775685 0.006482958 0.004983580 -0.000039113 0.009812504 0.000832299 -0.006609680 0.000600893 -0.000326023 -0.007210549 -0.003585023 -0.001883608 -0.003199994 0.004922368 -0.003284426 0.002943425 0.000316400 0.006112021 0.003875722 -0.008854102 0.000313545 -0.005407956 -0.003642892 -0.005429429 0.004569066 0.004382893 0.002061515 0.006467180 -0.000666542 -0.000100631 0.002085771 -0.007603043 0.001938180 -0.003371281 -0.002970471 -0.007004218 0.006553850 -0.000234569 -0.003800741 0.003169461 0.002322090 0.006015186 -0.001647219 0.006536184 -0.002229167 0.053297422 0.010457404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -906.088488667211 -906.088543489532 -0.000054822320 -906.088733613909 -0.000190124378 -906.088735372918 -0.000001759009 -906.088735256913 0.000000116005 -906.088736518410 -0.000001261496 -906.088736968679 -0.000000450269 -906.088736970821 -0.000000002142 -906.088736970945 -0.000000000125 -906.088736970982 -0.000000000036 -906.088736971006 -0.000000000024 -906.088736971 11 9.013867194636e+02 -5.171791856056e+03 1.832611751688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800974 -18.741814 -13.977997 -9.979555 -9.976825 -9.961188 -9.918615 -9.914980 -9.913911 -9.913173 -9.911758 -9.908454 -9.907748 -9.906845 -9.905068 -9.903524 -9.897042 -9.889993 -9.884832 -9.884392 -9.882920 -0.977334 -0.936086 -0.830767 -0.785312 -0.735650 -0.718323 -0.699357 -0.690202 -0.675879 -0.669517 -0.657229 -0.598343 -0.589264 -0.558498 -0.551701 -0.549578 -0.530874 -0.526894 -0.492840 -0.482255 -0.478305 -0.446422 -0.444524 -0.430343 -0.416226 -0.409872 -0.406281 -0.399946 -0.392784 -0.390746 -0.385508 -0.382672 -0.371447 -0.367045 -0.360959 -0.355380 -0.353362 -0.342171 -0.338061 -0.333171 -0.327172 -0.320033 -0.317819 -0.308759 -0.304417 -0.301101 -0.293819 -0.292831 -0.291599 -0.284342 -0.276563 -0.273893 -0.263853 -0.261697 -0.237414 -0.203132 -0.194280 -0.154981 -0.083474 -0.045825 0.003941 0.042170 0.074226 0.077896 0.087284 0.090039 0.096905 0.099708 0.107585 0.108673 0.111641 0.119367 0.126387 0.128895 0.132425 0.136548 0.137653 0.141466 0.146393 0.155249 0.156696 0.161216 0.163771 0.167692 0.170324 0.170664 0.175712 0.176886 0.181913 0.184732 0.191147 0.193153 0.201149 0.204021 0.207040 0.208849 0.217467 0.218078 0.223132 0.228776 0.232125 0.237776 0.239629 0.251226 0.253558 0.254637 0.262542 0.271007 0.272659 0.274985 0.282304 0.283686 0.288362 0.296116 0.302249 0.304190 0.309372 0.315153 0.321305 0.323830 0.327853 0.335307 0.335705 0.349863 0.354800 0.357666 0.362058 0.371607 0.373342 0.376270 0.376360 0.386311 0.392956 0.397275 0.401437 0.410701 0.415177 0.418941 0.431208 0.436338 0.437881 0.446967 0.451945 0.466849 0.467830 0.472649 0.478310 0.488126 0.493709 0.506172 0.510844 0.514985 0.525989 0.530682 0.549989 0.565482 0.593587 0.599901 0.616488 0.621724 0.647222 0.656417 0.668385 0.698382 0.744720 0.759725 0.801500 0.811081 0.825637 0.829273 0.831330 0.846120 0.850430 0.869947 0.883006 0.904540 0.916681 0.917934 0.923150 0.944831 0.949988 0.958070 0.965766 0.968632 0.985592 1.000041 1.013398 1.017392 1.027431 1.029029 1.041622 1.050085 1.064218 1.073168 1.088652 1.097542 1.111028 1.113005 1.124248 1.127385 1.141578 1.150428 1.157730 1.163618 1.169315 1.174100 1.191165 1.213563 1.221125 1.239081 1.251023 1.265759 1.330793 1.358099 1.403749 1.422000 1.439841 1.472441 1.499676 1.608019 1.685878 1.792390 22.309027 22.480282 22.498494 22.503651 22.563517 22.565201 22.574867 22.591545 22.595381 22.621942 22.631578 22.657954 22.675444 22.679057 22.687171 22.695527 22.725516 22.781028 31.568744 41.554519 41.557281 29.115896 29.117234 22.049189 15.956001 15.956707 15.958743 15.954440 15.954168 15.953903 15.953582 15.953974 15.958251 15.957845 15.958421 15.959162 15.957028 15.954846 15.957698 15.958671 15.957625 15.957691 2.533005 2.606952 1.689694 1.550193 1.433479 1.401134 1.614361 1.576825 1.554558 1.449027 1.578692 1.593476 1.485085 1.501663 1.441943 1.580886 1.272820 1.456500 1.260504 1.181342 1.770242 0.952234 1.209874 1.305953 1.016308 1.386523 1.216263 1.039596 1.194085 1.130394 1.262749 1.205751 1.234869 1.290979 1.232025 1.289780 1.164006 1.682396 1.391045 1.278085 1.214398 1.633801 1.351344 1.361798 1.418193 1.332043 1.126680 1.157501 1.146827 1.947897 1.668503 1.112138 1.388906 1.406942 1.142163 1.771293 2.317009 1.679552 1.852615 1.388343 1.832909 2.016482 1.083628 1.112227 1.225617 1.130235 1.130702 1.168035 1.783385 1.132430 1.158528 1.096760 1.190185 1.232148 1.174085 1.253109 1.398045 1.308022 1.323008 1.224001 1.297871 1.164210 1.406495 1.402796 0.881689 1.507992 1.273700 1.273705 1.608563 1.202837 1.300014 1.292713 1.190114 1.460290 1.303198 1.245299 1.362841 1.399190 1.344731 1.643462 1.512651 1.497655 1.524032 1.167000 1.784677 1.602275 1.500261 1.341140 1.584050 1.484767 1.449448 1.377405 1.243457 1.293150 1.326154 1.333066 1.397083 1.456654 1.337416 1.661913 1.727354 1.804343 1.456554 1.742501 1.582202 1.691981 1.621241 1.484407 1.788615 1.889430 1.693395 2.058575 1.616360 1.952637 1.824508 1.553935 2.128089 1.788736 2.312453 2.387061 2.224946 2.272900 1.501781 2.316252 2.152143 2.058463 2.011897 2.264387 2.369469 2.399334 2.242057 2.089382 2.130911 1.841870 2.289202 2.107611 2.405967 2.226860 2.664459 3.056997 2.012339 2.074852 2.205679 2.020274 2.068109 2.268563 2.481233 2.443386 2.605961 2.627156 2.499026 2.881164 2.913042 2.628533 2.638739 2.891811 2.900045 2.822332 2.848753 3.004711 2.866918 2.999042 2.981106 3.023631 3.021098 2.940073 2.428746 2.966609 3.020556 2.868225 2.990892 2.859388 2.562417 2.588559 2.658092 2.683460 2.601421 2.694487 2.646820 2.764833 2.658373 2.621601 2.752549 2.730013 2.814129 2.771592 2.825253 2.696120 2.812600 2.644817 2.661300 2.688672 2.741627 2.805392 2.751104 2.793294 2.907822 2.986553 3.234302 3.863542 5.091752 5.351944 57.409730 57.411346 57.410577 57.412479 57.407754 57.406071 57.408320 57.404585 57.408706 57.399716 57.389365 57.373927 57.381695 57.383454 57.388234 57.382152 57.399118 57.381645 80.072214 105.842888 105.843460 9.013867194636D+02 PT6312.500S 2017-04-12T21:10:50.000+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 46 47 48 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.209418 -0.237222 -0.040971 -0.379111 -0.357531 -0.407362 -0.421144 -0.409822 -0.377960 -0.553057 0.103264 0.311251 -0.319407 -0.381290 -0.385930 0.364445 -0.431869 -0.385422 -0.311275 -0.350104 -0.691246 0.219789 0.176367 0.179354 0.206255 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13253 0.85917 0.97436 0.87028 1.34112 1.05285 0.97212 0.45074 0.23337 0.34958 1.13234 0.85934 0.94556 0.90749 0.96410 1.18041 1.28373 0.15866 0.37563 0.45016 1.15942 0.83084 0.83075 0.76866 0.92353 0.94699 1.13225 0.08364 0.10103 0.29816 1.17436 0.81420 0.73179 0.62428 0.82782 0.87487 0.91928 0.07562 0.13538 0.18986 1.17434 0.81420 0.73110 0.62854 0.91813 0.84787 0.85998 0.13207 0.09395 0.14701 1.17429 0.81422 0.72375 0.62366 0.89146 0.87591 0.89152 0.12378 0.10676 0.16659 1.17429 0.81423 0.72376 0.62436 0.86330 0.88363 0.91201 0.07070 0.15244 0.18062 1.17431 0.81428 0.72431 0.61272 0.87941 0.87748 0.89613 0.14453 0.11651 0.15766 1.17432 0.81415 0.73013 0.64130 0.81858 0.88111 0.93139 0.02969 0.10616 0.22592 1.17424 0.81408 0.72325 0.65491 0.86833 0.89950 0.92129 0.09731 0.17317 0.21242 1.17464 0.81373 0.78837 0.37024 0.93294 0.84133 0.67836 0.04636 0.06979 0.17331 1.17434 0.81387 0.74958 0.47554 0.90242 0.89812 0.81387 -0.08124 -0.21762 0.18470 1.17440 0.81398 0.75298 0.56796 0.93739 0.90772 0.76235 0.08200 0.09410 0.22529 1.17441 0.81394 0.75307 0.58085 0.91459 0.93705 0.74816 0.05019 0.17882 0.20773 1.17428 0.81420 0.72502 0.62086 0.85020 0.88860 0.92874 0.03984 0.13791 0.20245 1.17449 0.81399 0.78034 0.30697 0.79550 0.92073 0.80627 -0.07481 -0.04421 0.16351 1.17433 0.81406 0.74632 0.56212 0.90872 0.92115 0.80227 0.04689 0.18740 0.23993 1.17431 0.81409 0.74439 0.54862 0.93918 0.89080 0.81130 0.08288 0.09108 0.26181 1.17443 0.81413 0.74656 0.62950 0.76479 0.86386 0.95045 0.03691 0.12746 0.18728 1.17430 0.81432 0.72375 0.60795 0.84999 0.88626 0.91572 0.05261 0.14390 0.17369 1.17426 0.81437 0.72505 0.68593 0.88229 0.90160 0.91737 0.16358 0.19708 0.22408 0.51741 0.26845 0.51043 0.32227 0.50969 0.32086 0.51962 0.28005 0.51398 0.29484 0.51222 0.28488 0.51223 0.28454 0.51404 0.29568 0.51303 0.29799 0.51572 0.27197 0.51360 0.25887 0.51063 0.29133 0.50501 0.24618 0.50956 0.25660 0.51796 0.23270 0.50945 0.21479 0.51130 0.27638 0.51128 0.27666 0.51410 0.27789 0.51414 0.27785 0.51158 0.23562 0.51609 0.23204 0.51360 0.29188 0.51362 0.29156 0.51103 0.26969 0.51054 0.27649 0.51055 0.27657 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236129 -0.257417 -0.075274 -0.367449 -0.347194 -0.391949 -0.399352 -0.397342 -0.352759 -0.538500 0.110927 0.286430 -0.318170 -0.358814 -0.382100 0.357219 -0.403192 -0.358465 -0.295352 -0.342504 -0.685615 0.214145 0.167303 0.169446 0.200336 0.191177 0.202902 0.203227 0.190289 0.188984 0.212312 0.227526 0.198040 0.248810 0.233846 0.249337 0.275758 0.212322 0.212063 0.208009 0.208012 0.252803 0.251862 0.194527 0.194825 0.219285 0.212974 0.212881 0.00000 1.16304200e+00 6.66779051e-01 -3.29038471e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9562 1.6948 -0.0084 3.4075 -97.0155 -132.4827 -130.3957 -8.3091 -1.8810 -2.3888 22.9491 -12.5180 -10.4311 -8.3091 -1.8810 -2.3888 131.1013 -26.3478 61.5160 8.7182 -37.9546 -1.4984 4.0230 -13.2856 28.2679 11.2410 -18647.3375 -1125.2284 -394.3389 -99.8379 86.7344 -77.4288 -80.6756 158.5047 -65.1662 -3540.7529 -3413.5615 -249.9151 -44.6363 24.7887 -14.3609 0 -906.088737 3.83E-9 7.142E-6 17.0621178,-9.3068631,-7.7552547,-6.1776014,-1.3984838,-1.7760506 C01 [X(C18H27N1O2)] 1.163042 0.6667791 -0.0032904 @ 0.000005362 0.000014141 0.000014302 0.000000967 -0.000007318 -0.000001707 -0.000003388 -0.000007391 -0.000007429 0.000014194 0.000010512 0.000009523 -0.000000903 0.000001023 0.000003000 0.000001027 0.000007490 0.000004681 -0.000008251 -0.000004196 0.000012338 0.000005649 -0.000014725 -0.000004702 -0.000004316 -0.000000951 -0.000003035 0.000006902 0.000016965 -0.000023560 -0.000017046 -0.000041531 -0.000005752 -0.000002988 0.000004294 -0.000010413 0.000009523 0.000005154 0.000008130 -0.000012144 0.000005766 0.000001686 0.000005919 0.000002636 -0.000006212 0.000008531 -0.000001471 0.000003883 -0.000001046 0.000006249 -0.000001365 0.000006028 -0.000002732 0.000002991 -0.000007042 0.000018728 -0.000000431 -0.000004054 0.000009718 0.000000885 0.000001704 0.000004588 -0.000005636 -0.000000507 -0.000005195 0.000001853 -0.000004631 -0.000009239 -0.000005673 -0.000003630 -0.000004861 -0.000002596 0.000002576 -0.000003502 -0.000002311 -0.000002335 -0.000006265 -0.000001881 0.000000871 -0.000002302 0.000001431 0.000001360 -0.000001670 -0.000002447 -0.000002286 -0.000000840 -0.000007149 -0.000003059 -0.000001176 0.000001533 -0.000001148 0.000001142 0.000005684 -0.000001127 0.000000056 0.000006204 0.000005782 -0.000003865 0.000002613 0.000004965 -0.000004311 0.000009825 -0.000005164 -0.000002235 0.000016417 -0.000003775 0.000003907 -0.000003017 0.000006578 -0.000003097 0.000001288 0.000003955 0.000002253 -0.000000905 -0.000007563 0.000003610 0.000001803 0.000007462 -0.000006493 0.000000950 -0.000004574 -0.000000956 0.000000660 -0.000003593 0.000002629 -0.000001913 0.000001962 0.000002265 -0.000006216 0.000002268 0.000000881 0.000000978 0.000000042 -0.000000755 -0.000003628 0.000002114 0.000002811 -0.000001546 -0.000000463 0.000005910 0.000000358 -0.000000701 0.000004348 -0.000003492 262.19809999999984 AuxInfo=1/0/N:21,20,15,8,6,7,13,14,17,18,10,4,5,9,19,12,16,11,3,1,2/E:(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1/rA:48O1ONCCCCCCCC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;;s2;s13s16;s14s16;s2s15;s15;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s19;s19;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000003180 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,15,8,6,7,13,14,17,18,10,4,5,9,19,12,16,11,3,1,2/E:(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1/rA:48O1ONCCCCCCCC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;;s2;s13s16;s14s16;s2s15;s15;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s19;s19;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15639.inp" -scrdir="/scratch/" chk=000003180-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 000003180 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000516 0.000097 0.080116 0.024865 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.267101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.7045955526 264 612 264 79 79 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,15,8,6,7,13,14,17,18,10,4,5,9,19,12,16,11,3,1,2/E:(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1/rA:48O1ONCCCCCCCC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;;s2;s13s16;s14s16;s2s15;s15;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s19;s19;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464711 0.000000 4.268036 9.050666 0.000000 5.072487 10.366222 1.487681 0.000000 5.083285 9.367479 1.486410 2.450841 0.000000 6.532990 11.400821 2.500182 1.542201 2.927876 0.000000 6.542947 10.473229 2.501602 2.929885 1.542239 2.529705 0.000000 7.152579 11.688703 2.952997 2.540018 2.539875 1.545262 1.545323 0.000000 2.797565 8.092312 1.485509 2.458326 2.472694 3.827007 3.838089 4.361579 0.000000 2.439292 6.614866 2.508365 3.803898 3.131992 4.969790 4.461908 5.356207 1.539136 0.000000 1.270488 5.732977 3.869928 4.969007 4.554178 6.287579 5.956347 6.781920 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10.183813 11.440578 10.566764 12.564112 11.750017 12.916197 9.106394 7.699063 6.622432 5.164251 4.910925 4.310714 1.529277 2.468710 3.742741 2.905750 0.000000 9.587754 3.818964 12.730825 13.981245 13.100117 15.099684 14.263145 15.451573 11.648499 10.247941 9.147841 7.704358 7.433443 6.765780 1.546900 5.003218 6.194284 5.368032 2.549160 0.000000 11.050910 4.988138 14.023038 15.306046 14.342904 16.364291 15.439906 16.674824 13.005147 11.565674 10.543667 9.074477 8.664447 8.221494 2.567220 6.289768 7.349028 6.816297 3.926455 1.543643 0.000000 4.866817 10.297702 2.111997 1.106051 3.396755 2.184927 3.928153 3.501465 2.635869 3.936411 4.895013 6.248071 6.776417 7.295284 12.643120 8.961739 8.142826 8.587259 11.305470 13.818534 15.163555 0.000000 5.183233 10.858590 2.163353 1.123319 2.751836 2.183054 3.358188 2.826138 2.769559 4.260744 5.276351 6.706116 7.268275 7.759326 13.232234 9.498323 8.670291 9.093232 11.870252 14.408987 15.773644 1.794960 0.000000 5.187495 9.857315 2.156972 2.745354 1.124013 3.354710 2.185531 2.827273 2.775733 3.636620 4.861855 6.032453 6.287657 7.224965 12.243830 8.580170 7.610329 8.410818 10.983880 13.508805 14.790355 3.742265 2.567353 0.000000 4.898952 8.507054 2.120058 3.402773 1.105504 3.927649 2.178618 3.497331 2.671523 2.751729 4.158010 5.021592 4.934464 6.355786 10.907588 7.308017 6.185968 7.381736 9.746484 12.256439 13.459245 4.217206 3.753307 1.793356 0.000000 7.213554 12.362789 3.450153 2.176877 3.926551 1.107139 3.500071 2.196775 4.627596 5.891589 7.113462 8.419628 8.726654 9.589055 14.757344 11.066308 10.080071 10.844839 13.485121 16.017856 17.307142 2.522289 2.483030 4.166112 4.971566 0.000000 6.731592 11.148816 2.765921 2.167553 3.339428 1.107358 2.810938 2.180783 4.104321 5.007557 6.354495 7.474940 7.553982 8.740951 13.535561 9.923644 8.836548 9.881905 12.351325 14.858626 16.075431 2.481378 3.091954 4.040120 4.155662 1.788591 0.000000 6.746066 10.158656 2.771620 3.346013 2.168654 2.813162 1.107322 2.180762 4.119483 4.485253 6.016721 6.871378 6.599410 8.268360 12.553829 9.034436 7.779505 9.251316 11.488586 13.973200 15.094620 4.160078 4.046818 3.094756 2.478238 3.835574 2.641190 0.000000 7.226849 10.856614 3.450511 3.926783 2.176550 3.499991 1.107248 2.196852 4.641372 5.142231 6.602303 7.515004 7.331389 8.861835 13.241003 9.720935 8.514855 9.876058 12.154139 14.636505 15.775477 4.970934 4.167167 2.485880 2.511584 4.357956 3.834839 1.788360 0.000000 7.305095 12.171041 3.380607 2.825820 2.826803 2.181220 2.180875 1.110001 4.602148 5.737312 7.071010 8.316125 8.510530 9.549952 14.587351 10.899862 9.845271 10.766706 13.349137 15.891039 17.152011 3.838163 2.653246 2.655441 3.833808 2.502691 3.094118 3.093641 2.500701 0.000000 8.198170 12.486949 3.950170 3.505335 3.505168 2.194462 2.194509 1.106582 5.400685 6.310783 7.772798 8.880824 8.847985 10.208424 14.901140 11.289829 10.112018 11.333734 13.758216 16.277883 17.458396 4.350320 3.840548 3.842886 4.344915 2.558865 2.507393 2.505699 2.560379 1.781813 0.000000 2.633760 8.318854 2.111208 2.544034 3.399596 3.996266 4.607903 4.864822 1.104737 2.157114 2.726560 4.150198 4.915657 5.108073 10.632983 6.945086 6.284442 6.442368 9.239461 11.751050 13.140221 2.243078 2.884180 3.688024 3.722769 4.622523 4.208712 4.821521 5.514931 5.122068 5.871852 0.000000 2.779015 8.427073 2.170934 2.884711 2.694560 4.300447 4.171718 4.642983 1.117772 2.185981 2.835974 4.255916 4.999631 5.228940 10.756028 7.052693 6.374299 6.561758 9.361105 11.882783 13.273453 3.204968 2.747698 2.528731 2.916184 5.002477 4.807167 4.691183 4.808223 4.620718 5.737672 1.775827 0.000000 3.167824 6.518550 2.671678 3.939548 3.434464 4.896498 4.489819 5.389559 2.163553 1.108549 2.172346 2.864431 2.916240 4.209159 8.915564 5.249880 4.251233 5.235369 7.685216 10.212035 11.469492 3.958151 4.644663 4.198696 3.059653 5.849012 4.687987 4.246560 5.256172 5.965618 6.230640 2.535219 3.092110 0.000000 3.152263 6.519514 2.836836 4.270352 2.899233 5.282719 4.216449 5.350147 2.198587 1.108808 2.156682 2.850951 2.930169 4.181996 8.922322 5.245863 4.262975 5.214594 7.680600 10.214217 11.481136 4.644873 4.650379 3.359154 2.178733 6.278838 5.368390 4.276133 4.686017 5.690444 6.271611 3.091128 2.536999 1.769612 0.000000 4.068702 4.535400 4.744873 6.156630 4.972588 7.012105 5.966835 7.195411 4.161107 2.646004 2.808485 2.191121 1.094679 3.441959 6.943873 3.429240 2.155886 3.926280 5.864641 8.345172 9.500054 6.294834 6.765642 5.649488 4.133654 8.038194 6.767546 5.629087 6.421347 7.752186 7.958690 4.679020 4.739213 2.356264 2.400188 0.000000 2.463870 4.663011 6.494730 7.450564 7.171392 8.849430 8.609654 9.413905 5.093628 4.194543 2.671455 2.160015 3.426177 1.095369 6.512553 3.441079 3.915353 2.179937 4.986226 7.300813 8.808022 7.211846 7.631222 7.339360 6.720691 9.587915 8.918363 8.674340 9.202125 9.628770 10.424558 4.988490 5.116240 4.651413 4.613886 4.336370 0.000000 8.937540 2.634703 11.567077 12.921860 11.748790 13.930031 12.815450 14.112261 10.626424 9.142577 8.265416 6.778098 6.193615 6.159798 1.106806 3.971003 4.848471 4.804788 2.160449 2.187486 2.810020 12.902290 13.381919 12.192036 10.814653 14.917972 13.679740 12.494507 13.083213 14.573838 14.882366 10.906676 10.881192 9.083289 8.921112 6.958985 6.936147 0.000000 8.900868 2.635896 11.505450 12.789704 11.876140 13.767372 12.897754 14.111903 10.590346 9.118486 8.236568 6.754601 6.174036 6.138395 1.106801 3.960263 4.835246 4.789821 2.159813 2.187311 2.804902 12.640697 13.349783 12.429788 11.014291 14.718304 13.409954 12.478723 13.291660 14.664925 14.853446 10.727979 10.991909 8.890002 9.077448 6.938110 6.912774 1.778531 0.000000 6.951534 2.123534 10.180119 11.352180 10.712931 12.511070 11.917429 12.992398 9.056489 7.715859 6.551068 5.158689 5.090585 4.178454 2.188633 2.747733 4.068888 2.837950 1.109813 2.820837 4.252094 11.111401 11.796791 11.147769 9.973553 13.381484 12.276344 11.647712 12.411912 13.439991 13.848489 9.056171 9.353901 7.660864 7.855563 6.086601 4.723919 3.093855 2.520743 0.000000 6.997863 2.123480 10.251098 11.503152 10.570166 12.692947 11.828033 12.993571 9.099158 7.744916 6.587317 5.189550 5.115502 4.208839 2.189475 2.763850 4.086226 2.861841 1.109796 2.820113 4.255711 11.412313 11.833530 10.878490 9.750261 13.604311 12.575474 11.666185 12.186328 13.339634 13.880954 9.269789 9.221211 7.888132 7.672226 6.112018 4.756313 2.524254 3.094040 1.804591 0.000000 5.848418 2.557828 7.247282 8.647975 7.410998 9.469001 8.319045 9.618651 6.602028 5.064797 4.749162 3.460938 2.185092 3.914019 4.770484 2.166624 1.094074 3.441760 4.035442 6.276236 7.250267 8.723108 9.259448 8.053575 6.488412 10.498545 9.139895 7.889625 8.658802 10.199484 10.315169 7.019691 7.098409 4.767761 4.792262 2.504372 5.009234 4.680349 4.671541 4.499699 4.511254 0.000000 4.874427 2.785152 8.505658 9.620566 9.043991 10.909201 10.389576 11.383645 7.233955 6.029527 4.676728 3.450226 3.925224 2.166667 4.118030 2.195651 3.458865 1.093606 2.598830 4.797442 6.313849 9.414313 9.916682 9.325181 8.387149 11.736436 10.839728 10.297403 10.892319 11.698332 12.328314 7.236764 7.361691 6.240908 6.213705 5.019853 2.507351 4.647861 4.636967 2.347003 2.365256 4.350723 0.000000 9.472584 4.128128 12.762917 13.944402 13.252782 15.093536 14.438435 15.552981 11.641439 10.292435 9.124007 7.727166 7.583292 6.702385 2.184077 5.168019 6.424757 5.347982 2.778615 1.109205 2.179745 13.695593 14.381840 13.674602 12.471605 15.968642 14.836025 14.143159 14.887563 16.003372 16.393409 11.639260 11.906112 10.228640 10.377613 8.535545 7.140803 3.101201 2.542980 2.592378 3.147475 6.614143 4.673016 0.000000 9.513989 4.130424 12.823576 14.071062 13.143630 15.246822 14.369198 15.557877 11.679990 10.319075 9.156143 7.753444 7.603526 6.728756 2.184134 5.180788 6.438169 5.367955 2.783864 1.109170 2.180082 13.942844 14.417537 13.464238 12.300210 16.157847 15.084575 14.160744 14.705849 15.924972 16.423805 11.810100 11.810258 10.401607 10.246161 8.556193 7.171053 2.539385 3.101138 3.157693 2.597191 6.622342 4.691582 1.776571 0.000000 11.771174 5.935579 14.916402 16.171917 15.267092 17.272608 16.403006 17.614439 13.847515 12.439863 11.348451 9.904061 9.592862 8.956252 3.531356 7.179665 8.313334 7.563083 4.743765 2.201011 1.105042 15.999791 16.609070 15.681531 14.402159 18.195448 17.004358 16.084321 16.750982 18.067189 18.421420 13.943229 14.080951 12.378738 12.387177 10.468926 9.449787 3.824970 3.821256 4.943307 4.945754 8.280622 6.943182 2.524366 2.524508 0.000000 11.310210 5.139684 14.107285 15.380976 14.469826 16.378629 15.500591 16.725784 13.153831 11.697452 10.743458 9.267695 8.765280 8.501820 2.832027 6.469590 7.425893 7.109956 4.249112 2.197652 1.106017 15.207028 15.918606 14.992531 13.594646 17.321217 16.017716 15.081896 15.867807 17.266717 17.467181 13.261612 13.510439 11.496590 11.649500 9.543919 9.145439 3.173001 2.617569 4.464664 4.817036 7.233727 6.698586 2.544736 3.106637 1.786926 0.000000 11.345538 5.141641 14.162729 15.496791 14.369605 16.520967 15.435927 16.730553 13.188460 11.721296 10.771262 9.290050 8.783063 8.523148 2.832047 6.480062 7.437668 7.125458 4.252817 2.197809 1.105993 15.431561 15.951369 14.800152 13.436927 17.496974 16.249592 15.098570 15.696663 17.193926 17.496013 13.412948 13.425962 11.651768 11.532165 9.562602 9.169702 2.623163 3.164986 4.817078 4.475427 7.241228 6.712100 3.106516 2.545670 1.786890 1.785889 0.000000 C18H27NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,15,8,6,7,13,14,17,18,10,4,5,9,19,12,16,11,3,1,2/E:(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,20.1/rA:48O1ONCCCCCCCC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s12;;s2;s13s16;s14s16;s2s15;s15;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s19;s19;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1811863 0.0685689 0.0658783 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= 16290 NPrTT= 81525 LenC2= 11818 LenP2D= 36643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.45D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -905.658924961365 -905.809187576682 -0.150262615317 -905.949945443567 -0.140757866885 -902.643554240851 3.306391202716 -905.713594898153 -3.070040657303 -906.067027296184 -0.353432398030 -906.085882754287 -0.018855458103 -906.087705148315 -0.001822394028 -906.088552884198 -0.000847735883 -906.088587347638 -0.000034463440 -906.088591595533 -0.000004247895 -906.088571002279 0.000020593254 -906.088574532079 -0.000003529800 -906.088573922117 0.000000609962 -906.088574609904 -0.000000687787 -906.088574632526 -0.000000022621 -906.088574632797 -0.000000000272 -906.088574632943 -0.000000000146 -906.088574632912 0.000000000031 -906.088574633 19 9.013872972166e+02 -5.171792345278e+03 1.832611877875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231346 IEndB= 231346 NGot= 402653184 MDV= 402508439 LenX= 402508439 LenY= 402438302 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= 402652436 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= 600000000 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= 1.46D-14 1.00D-09 XBig12= 5.20D+02 1.73D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.97D+02 2.92D+00. 144 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.24D-01 7.00D-02. 144 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.69D-04 9.54D-04. 71 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.10D-08 1.40D-05. 5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.14D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 9.27D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 654 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.174 11.116 192.988 0.702 -3.048 137.277 468.741 47.746 391.910 -4.581 -18.595 231.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4580.900S 2017-04-12T21:30:09.000+02:00 -18.80098 -18.74182 -13.97799 -9.97956 -9.97682 -9.96118 -9.91862 -9.91498 -9.91391 -9.91317 -9.91176 -9.90844 -9.90775 -9.90683 -9.90506 -9.90351 -9.89705 -9.88999 -9.88483 -9.88439 -9.88291 -0.97734 -0.93609 -0.83075 -0.78531 -0.73564 -0.71832 -0.69936 -0.69020 -0.67588 -0.66951 -0.65723 -0.59834 -0.58926 -0.55850 -0.55170 -0.54958 -0.53087 -0.52689 -0.49284 -0.48226 -0.47831 -0.44641 -0.44452 -0.43033 -0.41623 -0.40986 -0.40628 -0.39994 -0.39278 -0.39074 -0.38551 -0.38267 -0.37145 -0.36704 -0.36096 -0.35538 -0.35336 -0.34217 -0.33807 -0.33317 -0.32717 -0.32003 -0.31782 -0.30876 -0.30442 -0.30110 -0.29382 -0.29283 -0.29160 -0.28434 -0.27656 -0.27389 -0.26385 -0.26169 -0.23742 -0.20313 -0.19428 -0.15499 -0.08348 -0.04582 0.00394 0.04217 0.07423 0.07790 0.08729 0.09004 0.09691 0.09971 0.10759 0.10868 0.11164 0.11937 0.12639 0.12890 0.13242 0.13655 0.13765 0.14147 0.14639 0.15525 0.15669 0.16121 0.16377 0.16769 0.17033 0.17066 0.17572 0.17688 0.18191 0.18473 0.19114 0.19316 0.20114 0.20402 0.20704 0.20885 0.21746 0.21808 0.22313 0.22878 0.23213 0.23778 0.23962 0.25122 0.25356 0.25463 0.26255 0.27102 0.27267 0.27498 0.28230 0.28369 0.28837 0.29612 0.30225 0.30419 0.30938 0.31515 0.32129 0.32383 0.32786 0.33532 0.33571 0.34987 0.35480 0.35768 0.36206 0.37161 0.37335 0.37626 0.37636 0.38633 0.39296 0.39727 0.40143 0.41070 0.41518 0.41894 0.43121 0.43634 0.43788 0.44698 0.45198 0.46685 0.46784 0.47266 0.47831 0.48813 0.49371 0.50617 0.51084 0.51500 0.52599 0.53069 0.54999 0.56548 0.59358 0.59986 0.61650 0.62173 0.64718 0.65635 0.66836 0.69837 0.74475 0.75972 0.80152 0.81108 0.82566 0.82929 0.83133 0.84615 0.85043 0.87000 0.88302 0.90454 0.91669 0.91792 0.92316 0.94482 0.94999 0.95809 0.96577 0.96865 0.98561 1.00005 1.01340 1.01740 1.02743 1.02905 1.04155 1.05009 1.06421 1.07317 1.08865 1.09754 1.11103 1.11300 1.12425 1.12739 1.14157 1.15043 1.15776 1.16363 1.16935 1.17411 1.19117 1.21357 1.22115 1.23909 1.25103 1.26576 1.33079 1.35812 1.40375 1.42201 1.43984 1.47243 1.49966 1.60801 1.68587 1.79239 22.30903 22.48030 22.49850 22.50365 22.56352 22.56522 22.57487 22.59155 22.59539 22.62195 22.63159 22.65797 22.67545 22.67907 22.68717 22.69553 22.72551 22.78103 31.56875 41.55452 41.55728 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236137 -0.257430 -0.075100 -0.367018 -0.347429 -0.392236 -0.399157 -0.397309 -0.352977 -0.538484 0.110879 0.286457 -0.318184 -0.358731 -0.381969 0.357274 -0.403187 -0.358471 -0.295353 -0.342396 -0.685649 0.214069 0.167197 0.169453 0.200334 0.191187 0.202933 0.203190 0.190271 0.188985 0.212296 0.227569 0.198091 0.248842 0.233833 0.249328 0.275703 0.212283 0.212020 0.207998 0.208005 0.252769 0.251833 0.194492 0.194791 0.219285 0.212971 0.212878 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 N C C C C C C C C C C C C C C C C C C -0.236137 -0.257430 -0.075100 0.014248 0.022358 0.001884 -0.005696 0.003971 0.072684 -0.055809 0.110879 0.286457 -0.068856 -0.083028 0.042334 0.357274 -0.150418 -0.106637 0.120649 0.046888 -0.040515 0.00000 -1.16664738e+00 -6.49987424e-01 -1.15991046e-01 3.32174389e+02 1.11160053e+01 1.92987753e+02 7.02177032e-01 -3.04797552e+00 1.37277104e+02 -27.2945 -19.3553 -6.5739 -1.6914 -0.0007 0.0012 0.0016 8.6729 25.9420 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 -21.0273 8.2398 24.3487 30.4853 42.5056 58.5004 68.1314 82.0843 96.4703 125.8338 131.9059 149.2342 154.7573 189.0611 218.4219 232.0067 233.1699 268.3599 283.6393 298.4261 307.7790 377.0293 393.0253 406.6607 414.8704 440.5762 447.7477 475.3831 488.6293 520.6785 546.4619 568.3256 616.2981 627.8369 725.9185 730.9010 740.7586 782.9277 788.4676 804.1654 808.3832 817.6167 828.3946 844.9592 855.1812 856.5790 903.7024 905.9788 937.5985 957.0756 960.5133 964.5032 973.3426 986.1623 995.8111 1007.6410 1028.0334 1041.2153 1049.0293 1069.7674 1083.9986 1093.8851 1108.6407 1117.7217 1120.8154 1124.9055 1145.2753 1149.3830 1154.8098 1168.8136 1173.0665 1212.9457 1214.4235 1233.7880 1243.6776 1258.1541 1265.3167 1272.8205 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