Gaussian 09 GINC-KIMIK2033 CBGUSER 000226716 EM64L-G09RevD.01 8-Jan-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 244.20269999999988 0 1 AuxInfo=1/0/N:18,20,8,9,10,11,16,19,4,5,12,13,14,15,6,7,17,2,3,1/E:(3,4)(5,6)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48O1CCCCC3C3CCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s17;s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3765.inp" -scrdir="/scratch/" chk=000226716.chk nprocshared=4 mem=7500MB #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 000226716 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 12 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 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 17 4 6 8 9 5 7 10 11 5 21 22 23 24 7 12 13 25 26 27 28 29 30 31 32 33 34 35 36 14 37 15 38 15 16 17 18 39 40 19 41 42 43 20 44 45 46 47 48 1.2469 1.5449 1.534 1.5448 1.5474 1.5448 1.534 1.5448 1.5475 1.5194 1.0978 1.0973 1.0977 1.0974 1.4169 1.413 1.413 1.0965 1.0955 1.096 1.095 1.0966 1.0964 1.0965 1.0955 1.096 1.095 1.0967 1.0964 1.3935 1.0878 1.3935 1.088 1.3849 1.4938 1.4567 1.5256 1.098 1.0951 1.5378 1.0946 1.0947 1.0954 1.5207 1.0956 1.0954 1.0948 1.0941 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 21 3 3 3 4 4 23 2 2 7 3 3 6 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 6 6 14 7 7 15 12 12 15 13 13 14 14 14 14 18 18 39 1 1 15 16 16 16 41 41 42 17 17 17 20 20 44 19 19 19 46 46 47 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 8 9 8 9 9 7 10 11 10 11 11 5 21 22 21 22 22 4 23 24 23 24 24 7 12 12 6 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 15 38 38 15 16 16 14 17 17 18 39 40 39 40 40 15 19 19 41 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 111.6353 109.8826 106.386 108.6891 111.8866 108.2928 111.6476 109.879 106.3796 108.6948 111.874 108.2969 112.0021 110.149 110.3246 109.1807 109.253 105.7304 111.9938 110.1552 110.3292 109.1808 109.2456 105.736 122.396 119.1028 118.4769 122.3867 119.1052 118.4833 111.5522 112.0029 111.1404 106.8324 107.2046 107.8574 112.5796 110.9077 111.165 106.6301 107.5573 107.7537 111.5501 111.9953 111.1447 106.8392 107.2107 107.8502 112.5715 110.9053 111.1698 106.6398 107.5583 107.7491 121.8087 119.7982 118.3905 121.8008 119.9722 118.2257 119.6825 119.0489 121.2685 119.6918 119.0177 121.2904 112.2778 109.5269 111.5421 108.7913 109.738 104.6547 120.6909 119.431 119.8781 111.5608 110.1218 111.1879 108.0088 107.8275 107.9984 113.474 108.698 107.5599 109.0724 109.8643 108.0251 110.8525 110.426 111.008 108.4682 107.7856 108.1974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 21 21 21 22 22 22 2 2 12 12 2 2 7 7 3 3 6 6 6 6 37 37 7 7 38 38 12 12 16 16 12 12 12 15 15 15 13 13 14 14 14 14 14 39 39 39 40 40 40 1 1 1 15 15 15 17 17 17 44 44 44 45 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 21 22 5 21 22 5 21 22 7 12 7 12 7 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 23 24 4 23 24 4 23 24 6 13 6 13 6 13 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 23 24 3 23 24 3 23 24 3 13 3 13 14 37 14 37 15 38 15 38 15 16 15 16 14 17 14 17 13 17 13 17 18 39 40 18 39 40 1 19 1 19 41 42 43 41 42 43 41 42 43 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 -45.3843 -167.1009 76.5483 75.2804 -46.4361 -162.7869 -167.7034 70.5801 -45.7707 15.4263 -166.3979 -105.9332 72.2426 134.5307 -47.2935 173.3602 -66.9439 53.7769 -64.2126 55.4833 176.204 57.5425 177.2384 -62.0409 -171.1733 -51.7896 68.0739 66.6666 -173.9496 -54.0861 -53.1023 66.2814 -173.8551 -45.373 -167.0883 76.5477 75.3047 -46.4106 -162.7746 -167.6796 70.6051 -45.7589 15.4186 -166.419 -105.9481 72.2143 134.5146 -47.323 173.356 -66.946 53.7633 -64.2002 55.4978 176.2071 57.5455 177.2435 -62.0471 -171.1835 -51.7946 68.0646 66.6532 -173.9579 -54.0987 -53.1179 66.271 -173.8698 62.3948 -175.3324 -60.1443 -175.3347 -53.0619 62.1262 -60.1492 62.1236 177.3117 -0.7924 -178.9657 -178.9792 2.8475 179.7393 -0.8556 -2.0129 177.3922 179.7689 -0.6704 -1.9966 177.5642 0.1785 -179.7046 -179.2347 0.8822 0.1618 -179.6891 -179.4064 0.7427 0.766 -179.3865 -179.3536 0.4938 -89.9866 30.9868 146.3651 90.1323 -148.8943 -33.5161 90.0518 -89.9907 -89.7967 90.1609 -60.8346 179.2445 59.5777 177.7697 57.8488 -61.818 63.8156 -56.1052 -175.772 29.2571 150.7955 -92.4774 -150.701 -29.1626 87.5645 57.535 177.7724 -62.2284 -63.7938 56.4435 176.4428 177.9748 -61.7878 58.2114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 288 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= 15576 NPrTT= 77532 LenC2= 14142 LenP2D= 44873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00230 0.00232 0.00241 0.00250 0.00299 0.00362 0.00422 0.00462 0.00671 0.00875 0.00946 0.01297 0.01446 0.01644 0.02041 0.02072 0.02104 0.02347 0.02378 0.02862 0.03199 0.03545 0.03925 0.04335 0.04799 0.04852 0.05017 0.05076 0.05095 0.05252 0.05259 0.05338 0.05377 0.05410 0.05496 0.05510 0.05545 0.05554 0.05574 0.05597 0.05637 0.05664 0.05687 0.05759 0.06946 0.07303 0.08106 0.08341 0.08370 0.09336 0.09384 0.10324 0.12741 0.12899 0.13174 0.13386 0.15020 0.15873 0.15922 0.15976 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16016 0.16035 0.16073 0.16116 0.16187 0.16221 0.16297 0.16574 0.17220 0.20890 0.21854 0.22304 0.22729 0.24140 0.24911 0.25242 0.25643 0.26270 0.27548 0.27672 0.27863 0.27955 0.28101 0.28289 0.28554 0.28970 0.29791 0.30024 0.30411 0.30716 0.33303 0.33603 0.33933 0.33947 0.33970 0.33979 0.34051 0.34061 0.34064 0.34070 0.34079 0.34083 0.34108 0.34128 0.34143 0.34160 0.34187 0.34198 0.34238 0.34264 0.34297 0.34303 0.34336 0.34377 0.34499 0.34712 0.34754 0.34972 0.35270 0.36514 0.39798 0.41132 0.43165 0.43939 0.46381 0.48430 0.54320 0.84088 RFO step: Lambda=-2.29509124D-07. 1 2 3 0.00148933 0.00000202 0.00000000 0.00000156 0.00000025 0.00000025 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 A92 A93 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 2.39868 2.93883 2.91866 2.94854 2.94067 2.93933 2.92116 2.94722 2.93999 2.90348 2.09333 2.09424 2.09329 2.09424 2.70123 2.67925 2.67050 2.08805 2.08733 2.09110 2.08697 2.09101 2.08872 2.08889 2.08738 2.09138 2.08808 2.09115 2.08876 2.66966 2.07248 2.68633 2.06705 2.71526 2.87806 2.83940 2.93502 2.09309 2.08262 2.91336 2.08374 2.08910 2.08957 2.90700 2.09415 2.09754 2.08547 2.08813 2.08425 1.92668 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2.06280 2.04662 2.05432 2.18220 2.06228 2.07869 2.14218 1.96086 1.89190 1.93434 1.90088 1.88611 1.88826 2.13217 2.07800 2.07301 1.92289 1.92551 1.94065 1.88424 1.89959 1.88965 1.97003 1.90203 1.89269 1.93072 1.91689 1.84703 1.93726 1.92825 1.93559 1.89559 1.86645 1.89900 -0.78213 -2.91809 1.34628 1.31293 -0.82303 -2.84184 -2.90798 1.23924 -0.77957 0.26304 -2.90047 -1.84404 1.27563 2.35098 -0.81253 -3.12352 -1.02994 1.07030 -1.01167 1.08191 -3.10104 1.10652 -3.08308 -0.98284 -2.99853 -0.91605 1.16754 1.16944 -3.03127 -0.94768 -0.92097 1.16151 -3.03809 -0.79299 -2.92820 1.33589 1.30537 -0.82983 -2.84893 -2.91606 1.23192 -0.78717 0.27392 -2.89846 -1.83352 1.27728 2.35762 -0.81476 -3.13437 -1.04361 1.05940 -1.02486 1.06590 -3.11428 1.09721 -3.09522 -0.99221 -2.99876 -0.91743 1.16761 1.17517 -3.02668 -0.94164 -0.92188 1.15945 -3.03869 1.10076 -3.06298 -1.02205 -3.06235 -0.94290 1.09802 -1.02229 1.09716 3.13809 -0.01759 -3.12876 -3.13741 0.03460 -3.12746 0.01665 -0.00668 3.13742 3.13216 0.00383 -0.03855 3.11631 -0.01962 3.11271 3.11949 -0.03136 0.01220 -3.13804 3.14047 -0.00977 0.01676 -3.11585 -3.11482 0.03576 -1.65200 0.44942 2.51919 1.47954 -2.70222 -0.63246 2.95218 -0.19277 -0.19848 2.93976 -1.11690 3.08755 0.99070 3.07006 0.99132 -1.10553 1.02256 -1.05617 3.13017 0.09529 2.24765 -2.03271 -3.04305 -0.89070 1.11213 1.06411 -3.11517 -1.00807 -1.07226 1.03165 3.13875 -3.10476 -1.00085 1.10625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000021 0.008818 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.060131e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 17 4 6 8 9 5 7 10 11 5 21 22 23 24 7 12 13 25 26 27 28 29 30 31 32 33 34 35 36 14 37 15 38 15 16 17 18 39 40 19 41 42 43 20 44 45 46 47 48 1.2693 1.5552 1.5445 1.5603 1.5561 1.5554 1.5458 1.5596 1.5558 1.5365 1.1077 1.1082 1.1077 1.1082 1.4294 1.4178 1.4132 1.1049 1.1046 1.1066 1.1044 1.1065 1.1053 1.1054 1.1046 1.1067 1.105 1.1066 1.1053 1.4127 1.0967 1.4215 1.0938 1.4369 1.523 1.5025 1.5531 1.1076 1.1021 1.5417 1.1027 1.1055 1.1058 1.5383 1.1082 1.11 1.1036 1.105 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A93 4 4 4 6 6 8 5 5 5 7 7 10 2 2 2 5 5 21 3 3 3 4 4 23 2 2 7 3 3 6 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 6 6 14 7 7 15 12 12 15 13 13 14 14 14 14 18 18 39 1 1 15 16 16 16 41 41 42 17 17 17 20 20 44 19 19 19 46 46 47 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 8 9 8 9 9 7 10 11 10 11 11 5 21 22 21 22 22 4 23 24 23 24 24 7 12 12 6 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 15 38 38 15 16 16 14 17 17 18 39 40 39 40 40 15 19 19 41 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 110.3908 109.9437 107.7377 108.796 111.3657 108.5818 110.1417 109.941 107.6502 109.0784 111.4114 108.5915 112.6305 108.6102 109.0809 110.2202 109.624 106.4782 112.6399 108.5973 109.0423 110.1926 109.6574 106.5154 123.089 118.8115 118.0887 123.1897 119.0499 117.7373 110.9878 111.7116 110.085 107.4943 108.1558 108.2791 112.5209 109.4971 111.1018 107.3699 108.0487 108.1388 110.9056 111.6978 110.3001 107.4163 108.089 108.2976 112.529 109.636 111.0808 107.2373 108.0454 108.143 124.5784 118.5097 116.9116 124.1255 117.6941 118.176 117.2602 117.7063 125.0314 118.1672 119.0876 122.7435 112.3373 108.4044 110.8376 108.9288 108.0465 108.1907 122.1696 119.0703 118.7598 110.1616 110.322 111.1985 107.9613 108.8437 108.2675 112.8815 108.9533 108.4401 110.6389 109.8327 105.8275 111.0043 110.4904 110.8923 108.6016 106.9378 108.805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 10 10 10 2 2 2 21 21 21 22 22 22 2 2 12 12 2 2 7 7 3 3 6 6 6 6 37 37 7 7 38 38 12 12 16 16 12 12 12 15 15 15 13 13 14 14 14 14 14 39 39 39 40 40 40 1 1 1 15 15 15 17 17 17 44 44 44 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 21 22 5 21 22 5 21 22 7 12 7 12 7 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4 23 24 4 23 24 4 23 24 6 13 6 13 6 13 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 23 24 3 23 24 3 23 24 3 13 3 13 14 37 14 37 15 38 15 38 15 16 15 16 14 17 14 17 13 17 13 17 18 39 40 18 39 40 1 19 1 19 41 42 43 41 42 43 41 42 43 20 44 45 20 44 45 46 47 48 46 47 48 46 47 -44.8292 -167.2071 77.1234 75.2071 -47.1707 -162.8403 -166.6304 70.9918 -44.6778 15.0755 -166.1401 -105.6491 73.1353 134.7077 -46.5079 -178.9652 -59.011 61.3239 -57.9658 61.9884 -177.6767 63.3952 -176.6505 -56.3157 -171.8403 -52.5225 66.8595 66.9655 -173.7167 -54.3347 -52.8048 66.513 -174.105 -45.4201 -167.76 76.5541 74.8068 -47.5332 -163.219 -167.0716 70.5884 -45.0974 15.6664 -166.1196 -105.0796 73.1344 135.0542 -46.7318 -179.6099 -59.8196 60.6753 -58.7411 61.0493 -178.4559 62.8521 -177.3576 -56.8628 -171.7848 -52.5348 66.9286 67.3574 -173.3927 -53.9292 -52.7964 66.4535 -174.083 63.0739 -175.4889 -58.5519 -175.4591 -54.0219 62.9151 -58.571 62.8662 179.8032 -0.988 -179.2241 -179.7807 1.9833 -179.2233 0.946 -0.3777 179.7915 179.4642 0.2442 -2.2244 178.5556 -1.1211 178.3746 178.7121 -1.7922 0.7238 -179.7332 179.9403 -0.5167 0.9431 -178.582 -178.5116 1.9632 -94.5631 25.8568 144.456 84.8894 -154.6907 -36.0915 168.9931 -11.1984 -11.4859 168.3226 -64.0215 176.8816 56.7388 175.8621 56.7652 -63.3776 58.55 -60.547 179.3102 5.3885 128.7177 -116.543 -174.4261 -51.0969 63.6425 61.0355 -178.4173 -57.6882 -61.3543 59.1929 179.922 -177.8204 -57.2732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:18,20,8,9,10,11,16,19,4,5,12,13,14,15,6,7,17,2,3,1/E:(3,4)(5,6)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48O1CCCCC3C3CCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s17;s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546718 0.000000 5.643012 3.060518 0.000000 7.335921 1.544865 2.540305 0.000000 6.893867 2.540456 1.544834 1.519392 0.000000 5.038738 1.534027 2.586374 2.547032 2.894277 0.000000 4.502403 2.586499 1.534016 2.894231 2.547182 1.416918 0.000000 6.970514 1.544842 3.937425 2.529122 3.165737 2.501703 3.508285 0.000000 7.385393 1.547450 4.338300 2.475888 3.844628 2.552964 3.760279 2.506352 0.000000 6.238334 3.937657 1.544778 3.165729 2.528989 3.508346 2.501731 5.124991 4.847139 0.000000 5.567920 4.338152 1.547548 3.844498 2.475837 3.760022 2.552847 4.846536 5.749340 2.506446 0.000000 4.490357 2.541366 3.862641 3.849951 4.296936 1.413048 2.431799 3.153120 3.001829 4.681873 4.873884 0.000000 3.210180 3.862747 2.541362 4.296819 3.850083 2.431854 1.413016 4.681893 4.874101 3.152929 3.001857 2.765225 0.000000 3.232805 3.840135 4.357067 4.987575 5.166713 2.452402 2.824118 4.423190 4.331905 5.058049 5.112063 1.393496 2.402420 0.000000 2.351830 4.357026 3.840102 5.166463 4.987712 2.824072 2.452312 5.058153 5.111975 4.422896 4.332026 2.402276 1.393532 1.384863 0.000000 3.451766 5.024952 5.850766 6.314047 6.611554 3.805801 4.317546 5.435739 5.235703 6.506805 6.557810 2.488954 3.783171 1.493835 2.509375 0.000000 1.246915 5.813625 4.993143 6.575026 6.280036 4.280397 3.770573 6.470641 6.521716 5.407218 5.209625 3.747893 2.456306 2.476990 1.456735 2.917026 0.000000 3.564944 5.704375 6.571303 7.061556 7.234620 4.579439 5.086612 5.718530 6.079487 7.469921 7.043292 3.321453 4.558427 2.507362 3.345362 1.525585 3.558902 0.000000 2.409169 6.703489 5.813608 7.370278 7.178022 5.211818 4.693492 7.582290 7.190031 5.841319 6.153496 4.674783 3.415461 3.441386 2.592076 3.633358 1.537809 4.555197 0.000000 2.842340 8.059559 7.284706 8.825524 8.640872 6.561947 6.129930 8.834597 8.485604 7.349805 7.521337 5.843893 4.826065 4.506247 3.853148 4.240823 2.557452 4.891683 1.520732 0.000000 8.342568 2.181782 3.483141 1.097803 2.147035 3.486223 3.945831 2.665277 2.795765 4.080599 4.616752 4.695959 5.357214 5.924591 6.198929 7.184256 7.622470 7.846531 8.450571 9.893980 0.000000 7.579172 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6.564480 4.826718 6.851534 6.340617 5.114924 4.136798 7.523327 7.295674 4.690544 4.886060 5.068161 2.848012 4.148444 2.826266 5.003663 2.171323 5.828271 1.108175 2.190030 7.954500 6.706260 6.947545 6.768337 7.615981 7.394196 8.544933 7.550035 8.300016 6.886426 3.762771 5.104620 5.501851 4.085348 5.772008 5.280860 6.069886 2.308694 5.848306 4.637754 5.360365 6.638850 6.423532 0.000000 3.111487 6.716535 4.820336 7.046315 6.280201 5.255110 4.192560 7.355385 7.721871 5.145220 4.410024 5.246689 2.862950 4.307471 2.907605 5.174351 2.165960 5.549832 1.109969 2.181071 8.096584 7.166993 6.922746 6.431349 7.410853 6.997863 8.420522 7.935786 8.707892 7.554141 4.381406 5.807724 5.865171 3.563744 5.325851 4.495503 6.279438 2.177896 6.175190 4.998993 4.838869 6.429596 6.013138 1.769477 0.000000 2.788574 8.533064 7.244044 9.096426 8.705554 7.009652 6.311812 9.353070 9.095158 7.214039 7.246582 6.511071 4.933764 5.234774 4.235349 5.386930 2.842421 5.952020 2.191196 1.103585 10.193315 8.985094 9.406083 9.025258 9.195814 9.276900 10.421149 9.098680 10.171931 8.693202 6.298604 7.533164 8.051710 6.430193 8.177213 7.441173 7.328030 4.623522 6.291651 4.607018 5.330378 6.419399 6.843354 2.552602 3.104804 0.000000 3.870178 8.911489 7.041497 9.241690 8.567633 7.414700 6.427797 9.688592 9.709955 6.988339 6.697829 7.210888 5.058415 6.063203 4.790789 6.535193 3.521583 6.972026 2.185744 1.104990 10.329090 9.179108 9.131065 8.843394 9.679061 9.429458 10.755172 9.867744 10.737406 9.359152 6.010583 7.534744 7.645725 5.725177 7.497895 6.922742 8.164454 4.394581 7.516824 5.953800 6.209232 7.594426 7.708724 2.531787 2.508158 1.793565 0.000000 2.673664 8.629969 7.231766 9.229055 8.650764 7.091798 6.333870 9.194998 9.417998 7.515040 6.931015 6.624543 4.928384 5.333131 4.267362 5.511699 2.814422 5.642042 2.189291 1.102935 10.288947 9.321152 9.380458 8.762541 8.999502 8.942472 10.296091 9.395185 10.485533 9.210884 6.687580 8.021134 8.305019 6.113176 7.868165 6.898781 7.473454 4.553713 6.562914 4.936869 4.767833 6.163845 6.423158 3.109222 2.553090 1.773013 1.795322 0.000000 0.4772157 0.2394815 0.1758051 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= 250 251 251 251 251 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 15576 NPrTT= 77532 LenC2= 14118 LenP2D= 44641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 251 251 252 252 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -814.398463814883 -814.509230685240 -0.110766870357 -814.798346963172 -0.289116277932 -812.714771779577 2.083575183595 -814.637027258086 -1.922255478509 -814.914875336832 -0.277848078746 -814.924538737728 -0.009663400896 -814.925676362430 -0.001137624701 -814.925931614186 -0.000255251757 -814.925937484248 -0.000005870062 -814.925693390420 0.000244093828 -814.925693014680 0.000000375740 -814.925694029700 -0.000001015021 -814.925694407060 -0.000000377359 -814.925694485022 -0.000000077962 -814.925694487896 -0.000000002874 -814.925694488052 -0.000000000156 -814.925694488076 -0.000000000024 -814.925694488068 0.000000000007 -814.925694488 19 8.115441829397e+02 -5.167744296353e+03 1.903916309822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 983040000 MDV= 441731819 LenX= 441731819 LenY= 441665842 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82094952e-01 1.47408186e-01 9.63836313e-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 6 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 1 0.011889476 -0.002259791 -0.023928038 -0.006365718 0.004890872 0.004537208 -0.003663595 -0.007701848 -0.004250208 0.000581436 -0.001408044 -0.001749289 0.000462661 0.001818521 0.001865072 -0.003935103 0.004299219 0.000377484 -0.002004082 -0.004403293 -0.001532715 0.000034270 0.001200498 -0.004067084 0.004252827 0.001316952 0.000941497 0.000318904 -0.001029612 0.003992830 0.004244181 0.000324844 -0.000992916 -0.011269942 -0.005068053 -0.000969912 -0.009735329 -0.005631881 -0.000612377 0.001492760 0.021179443 0.007154904 -0.015900665 -0.013109544 0.004459756 0.003918799 0.008289699 0.005658606 0.025632699 -0.009065109 0.012213255 0.004996015 0.003383559 -0.005644698 -0.006540796 0.010082672 -0.001443670 0.005382465 -0.003376722 -0.003744496 -0.004592377 0.005703469 -0.000855497 0.002204915 -0.000837915 0.007106718 -0.002181863 -0.007092782 0.000871938 0.001644118 0.001538273 -0.007079346 0.004745354 0.004029944 0.000170659 0.000364614 -0.004124628 -0.004669401 -0.006790239 0.001814540 0.001382502 0.004266034 0.005318004 -0.001155435 -0.006662583 0.000308735 -0.000828767 0.001768411 -0.002983631 0.004969826 0.005860013 -0.002111718 -0.000230467 -0.001100498 0.003974561 0.004733559 -0.005672588 -0.004208704 -0.001312867 0.005861229 -0.003343710 0.000964499 -0.006053839 -0.002700476 0.000879442 0.000666479 0.003346898 -0.004820045 -0.001163757 0.005194643 0.002032828 -0.000758400 -0.005562421 -0.001780013 -0.002586013 0.005004996 0.003160049 0.007280168 -0.004939659 0.001447020 0.001581195 -0.005059921 -0.003505727 0.005427059 0.005444949 -0.000921568 -0.005116031 0.002597928 -0.002634485 -0.006393587 0.000321538 0.006443694 -0.004600621 -0.007934994 0.003328807 0.002510976 0.005819597 -0.001376612 0.003222736 -0.001508953 0.006005904 0.002477830 -0.001740947 -0.004592424 0.025632699 0.005837042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.944723898905 -814.944834696117 -0.000110797212 -814.944835252476 -0.000000556359 -814.944794913600 0.000040338876 -814.944794353207 0.000000560394 -814.944795541458 -0.000001188252 -814.944795629506 -0.000000088047 -814.944795661457 -0.000000031951 -814.944795662300 -0.000000000843 -814.944795662407 -0.000000000106 -814.944795662471 -0.000000000065 -814.944795662435 0.000000000036 -814.944795662 12 8.105107555601e+02 -5.132521427654e+03 1.886968550686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 983040000 MDV= 441731819 LenX= 441731819 LenY= 441665842 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742894 -9.979491 -9.920704 -9.920513 -9.915128 -9.914864 -9.912121 -9.910876 -9.904781 -9.901308 -9.896706 -9.892178 -9.892082 -9.886291 -9.885991 -9.885765 -9.885570 -9.884194 -9.877853 -9.869504 -0.937471 -0.794770 -0.755074 -0.736885 -0.704983 -0.695783 -0.672528 -0.652773 -0.642633 -0.619907 -0.617123 -0.592044 -0.569489 -0.560370 -0.557690 -0.521138 -0.504202 -0.488141 -0.450283 -0.439509 -0.430438 -0.417378 -0.407741 -0.404326 -0.396836 -0.387893 -0.383300 -0.379636 -0.371542 -0.368366 -0.359376 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0.89181 0.22231 0.19229 0.19533 1.17428 0.81422 0.72516 0.70903 0.92008 0.90590 0.87144 0.23313 0.23710 0.15346 1.17427 0.81422 0.72511 0.71635 0.91637 0.89029 0.89269 0.21168 0.20486 0.19706 1.17433 0.81381 0.74577 0.59431 0.92179 0.93520 0.77366 0.16196 0.26536 0.26726 1.17433 0.81372 0.74540 0.62269 0.93034 0.94131 0.75264 0.13796 0.21465 0.25840 1.17444 0.81374 0.75524 0.45535 0.92356 0.90950 0.72809 -0.06207 -0.26236 0.18248 1.17434 0.81374 0.74375 0.52367 0.89657 0.91613 0.79634 -0.07158 -0.20934 0.24245 1.17425 0.81418 0.72137 0.69286 0.92272 0.87445 0.87981 0.16791 0.15460 0.13151 1.17466 0.81362 0.78816 0.38630 0.88937 0.89234 0.66469 0.05747 0.07732 0.17691 1.17427 0.81435 0.72727 0.68443 0.91627 0.92466 0.85533 0.21365 0.24459 0.14072 1.17426 0.81414 0.72432 0.64338 0.89303 0.87188 0.91316 0.10467 0.15798 0.18780 1.17423 0.81434 0.72332 0.69556 0.85593 0.91937 0.93205 0.13112 0.20284 0.24423 0.51431 0.28296 0.51501 0.27562 0.51437 0.28280 0.51496 0.27587 0.51208 0.26152 0.51256 0.26046 0.51149 0.27382 0.51355 0.27407 0.51082 0.27443 0.51065 0.26548 0.51226 0.26827 0.51256 0.26014 0.51155 0.27384 0.51376 0.27889 0.51083 0.27322 0.51059 0.26445 0.51794 0.24923 0.52096 0.24021 0.51671 0.28178 0.50877 0.24530 0.50900 0.23702 0.51169 0.27352 0.51171 0.28071 0.50963 0.25543 0.50883 0.26553 0.50944 0.26372 0.51110 0.28185 0.50864 0.25756 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 C 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 H -0.235274 0.172894 0.165308 -0.492173 -0.493248 0.343920 0.350953 -0.745503 -0.740164 -0.743821 -0.742908 -0.653449 -0.591438 0.382037 0.173937 -0.533649 0.079166 -0.695515 -0.484614 -0.692999 0.202734 0.209373 0.202836 0.209170 0.226404 0.226979 0.214697 0.212377 0.214751 0.223868 0.219466 0.227299 0.214613 0.207353 0.215954 0.224965 0.232825 0.238830 0.201511 0.245931 0.253973 0.214794 0.207582 0.234934 0.225636 0.226847 0.207043 0.233796 0.00000 -1.45078578e+00 -5.76872998e-01 1.38301315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6875 -1.4663 0.3515 3.9839 -131.5795 -116.5389 -124.7581 -5.9066 1.2357 -0.0760 -7.2873 7.7533 -0.4659 -5.9066 1.2357 -0.0760 -85.6305 -35.8615 -34.4838 2.3754 -34.3815 -6.6807 1.5591 -16.2065 -9.8554 -0.0080 -5779.3447 -2730.4049 -635.9567 -44.9156 22.3177 59.3469 114.4646 13.2352 122.3067 -1339.7195 -1016.9599 -588.3496 39.6705 8.4218 12.9668 0 -814.9447957 5.263E-9 2.461E-5 -5.4179327,5.7643542,-0.3464216,-4.3914325,0.9186878,-0.0564759 C01 [X(C19H28O1)] -1.4507858 -0.576873 0.1383013 @ -0.000008283 0.000015069 0.000005519 0.000000020 0.000020296 -0.000020180 -0.000001783 -0.000015826 0.000016021 -0.000007732 0.000006069 -0.000001714 0.000004325 0.000018873 0.000004210 -0.000024468 -0.000050638 0.000037003 -0.000039052 0.000040035 0.000024547 0.000002277 0.000009495 0.000014449 -0.000008374 0.000012540 -0.000000521 0.000008461 0.000015436 -0.000013135 0.000006552 0.000007659 -0.000011311 0.000055587 -0.000000446 0.000020972 0.000036455 0.000029937 -0.000030247 -0.000047669 0.000016956 0.000035051 -0.000088680 -0.000044564 -0.000041969 0.000036157 0.000005058 -0.000081275 0.000100765 -0.000092672 0.000024861 0.000020207 0.000005149 0.000028721 -0.000058234 0.000060266 -0.000037451 0.000036361 0.000008675 0.000008838 -0.000005361 0.000005066 0.000000031 0.000004367 0.000004246 0.000004036 -0.000001856 0.000003032 0.000002551 -0.000005326 0.000001870 -0.000000738 0.000004519 0.000004365 0.000002745 0.000001335 0.000004418 0.000004109 -0.000001904 0.000006655 -0.000001452 -0.000011236 0.000000073 0.000001336 0.000002062 0.000003157 0.000001255 0.000007576 -0.000001298 -0.000000445 -0.000002644 0.000000050 0.000002539 -0.000006275 0.000007217 0.000002930 -0.000005582 0.000001696 -0.000002745 0.000014077 0.000000999 0.000004356 -0.000007957 0.000005002 0.000004790 -0.000004192 0.000002603 0.000000073 0.000021597 -0.000009091 -0.000009203 -0.000049883 -0.000012704 -0.000007601 0.000005682 -0.000003983 -0.000021776 0.000006683 -0.000012197 0.000042145 -0.000006862 0.000004098 -0.000008901 0.000008066 -0.000005549 -0.000002090 -0.000010786 -0.000002354 -0.000004465 0.000008401 -0.000049187 -0.000006713 0.000041104 0.000008337 0.000038233 -0.000017722 0.000006346 -0.000019218 -0.000019035 -0.000017597 -0.000001972 0.000008259 -0.000022635 -0.000006200 244.20269999999988 AuxInfo=1/0/N:18,20,8,9,10,11,16,19,4,5,12,13,14,15,6,7,17,2,3,1/E:(3,4)(5,6)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48O1CCCCC3C3CCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s17;s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226716 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:18,20,8,9,10,11,16,19,4,5,12,13,14,15,6,7,17,2,3,1/E:(3,4)(5,6)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48O1CCCCC3C3CCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s17;s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5054.inp" -scrdir="/scratch/" chk=000226716-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226716 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 12 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 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000074 0.092065 0.024939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.727709e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1620.0973753723 256 592 256 75 75 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 0 244.20269999999988 AuxInfo=1/0/N:18,20,8,9,10,11,16,19,4,5,12,13,14,15,6,7,17,2,3,1/E:(3,4)(5,6)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48O1CCCCC3C3CCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s17;s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.710946 0.000000 6.228775 3.118909 0.000000 7.632690 1.555165 2.572920 0.000000 7.431500 2.572560 1.555425 1.536453 0.000000 5.201990 1.544488 2.617626 2.545142 2.898525 0.000000 4.918871 2.615207 1.545811 2.899300 2.542587 1.429431 0.000000 7.243879 1.560299 4.002506 2.551163 3.205475 2.524459 3.544819 0.000000 7.270952 1.556134 4.400185 2.512901 3.894187 2.560904 3.786666 2.530517 0.000000 6.707107 3.995713 1.559601 3.201002 2.550760 3.546202 2.529409 5.193104 4.908009 0.000000 6.416637 4.403750 1.555775 3.894078 2.511419 3.790746 2.562394 4.921456 5.817778 2.529812 0.000000 4.368393 2.550730 3.890562 3.854265 4.306898 1.417798 2.441694 3.180563 2.995933 4.713469 4.897970 0.000000 3.681269 3.881055 2.551084 4.302548 3.849807 2.433235 1.413169 4.706040 4.884041 3.187388 3.001822 2.755040 0.000000 2.967348 3.888057 4.438541 5.040061 5.226749 2.505878 2.894265 4.469185 4.350848 5.151544 5.179606 1.412722 2.452283 0.000000 2.428937 4.420218 3.893624 5.220867 5.033782 2.877697 2.504361 5.122205 5.160017 4.492080 4.358738 2.433071 1.421542 1.436855 0.000000 2.853679 5.047781 5.958565 6.356449 6.677329 3.858238 4.413192 5.440297 5.214929 6.637416 6.660761 2.513172 3.891462 1.523003 2.626100 0.000000 1.269325 5.921963 5.061138 6.665388 6.351127 4.378524 3.851813 6.581670 6.618991 5.486058 5.235689 3.838994 2.520946 2.580239 1.502543 3.124130 0.000000 3.178941 5.772815 6.682903 7.137212 7.317046 4.665074 5.188905 5.767548 6.122980 7.602513 7.137155 3.404064 4.652142 2.555352 3.432096 1.553148 3.706865 0.000000 2.426855 6.766235 5.187472 7.212177 6.655778 5.251744 4.351529 7.530313 7.576999 5.354043 5.082173 5.040607 2.948280 3.951648 2.619826 4.649589 1.541684 5.214825 0.000000 2.776208 8.251332 6.709023 8.741414 8.188522 6.721705 5.883348 8.984342 8.989672 6.793981 6.512111 6.361136 4.475859 5.132617 3.956642 5.486056 2.566612 5.906662 1.538318 0.000000 8.651296 2.178340 3.529461 1.107741 2.182726 3.485549 3.959924 2.667918 2.821862 4.130360 4.686725 4.699316 5.371317 5.972905 6.257466 7.209749 7.719291 7.909116 8.296880 9.828467 0.000000 7.760988 2.184837 2.806191 1.108225 2.175447 2.923498 3.161200 3.490641 2.608741 2.858982 4.274222 4.147965 4.454072 5.251033 5.373200 6.558348 6.762402 7.536713 7.220355 8.720514 1.775299 0.000000 8.352854 3.528893 2.178385 2.182359 1.107722 3.960494 3.484954 4.133690 4.687217 2.670158 2.816367 5.376767 4.697885 6.267610 5.972721 7.737459 7.217265 8.406313 7.351376 8.862148 2.487838 2.535608 0.000000 7.543547 2.806212 2.184564 2.175875 1.108224 3.154725 2.914723 2.865261 4.276426 3.490686 2.609344 4.452962 4.137683 5.365229 5.230796 6.754790 6.532858 7.164390 6.915412 8.430152 2.536854 3.092349 1.775714 0.000000 6.869738 2.211436 4.726101 3.521369 4.172177 2.760891 3.947018 1.104949 2.808737 5.932856 5.590757 2.890563 4.879561 4.101651 4.988060 4.813244 6.386098 4.985487 7.508139 8.881976 3.713523 4.350686 5.163091 3.807412 0.000000 7.221242 2.220302 3.694479 2.809326 2.900913 2.804536 3.436902 1.104570 3.510861 5.078760 4.296503 3.595603 4.549429 4.695795 5.109569 5.766587 6.500008 5.927088 7.329319 8.786151 2.966172 3.870754 3.804950 2.221179 1.781789 0.000000 8.326751 2.201104 4.737515 2.804251 3.653487 3.492563 4.497740 1.106560 2.736849 5.818494 5.678445 4.163347 5.736663 5.503147 6.196350 6.405445 7.667959 6.731361 8.600323 10.066226 2.465093 3.712968 4.384242 3.321268 1.790914 1.792003 0.000000 7.057969 2.226588 5.161204 3.499033 4.768718 2.902087 4.286026 2.745193 1.104379 5.775379 6.498029 2.815594 5.196755 4.118638 5.182392 4.689401 6.586395 5.515043 7.718610 9.054607 3.782862 3.687244 5.650015 5.000844 2.571834 3.796413 2.999637 0.000000 8.368313 2.189820 4.993193 2.675490 4.180148 3.511429 4.645046 2.813343 1.106513 5.453193 6.392516 4.063794 5.849159 5.439928 6.225410 6.277983 7.697175 7.117230 8.612566 10.047653 2.538234 2.774864 4.797459 4.532069 3.240469 3.805998 2.565322 1.781476 0.000000 7.124353 2.209466 4.406773 2.819826 4.153685 2.781492 3.799618 3.506201 1.105303 4.572904 5.920611 3.176295 4.774723 4.354973 5.050682 5.234679 6.435700 6.366486 7.300823 8.676180 3.309261 2.470929 4.859951 4.765974 3.795652 4.385214 3.786916 1.788222 1.790971 0.000000 6.127522 4.726094 2.210106 4.172653 3.520900 3.956034 2.771843 5.938180 5.584642 1.105391 2.802476 4.896669 2.906312 5.032435 4.141307 6.466281 4.884085 7.467318 4.529940 5.892219 5.163587 3.808282 3.712880 4.349263 6.552072 5.809956 6.672300 6.344810 6.256309 5.151037 0.000000 6.945538 3.682985 2.219529 2.900243 2.815095 3.430949 2.802318 5.073467 4.276559 1.104595 3.510361 4.544617 3.589400 5.126948 4.705850 6.540623 5.795031 7.650903 5.834608 7.259612 3.808185 2.220244 2.980663 3.874659 5.798601 5.191756 5.607644 5.189924 4.779244 3.770561 1.781276 0.000000 7.705605 4.726374 2.203364 3.641290 2.801714 4.497562 3.498574 5.816449 5.658521 1.106711 2.744072 5.743267 4.175693 6.225989 5.529912 7.723373 6.462063 8.640186 6.183091 7.573981 4.372181 3.302354 2.463462 3.715054 6.666041 5.611028 6.316620 6.605318 6.044620 5.362082 1.790636 1.792354 0.000000 5.945181 5.165549 2.226816 4.769442 3.498481 4.292632 2.907064 5.789762 6.497460 2.744949 1.104963 5.214350 2.828614 5.211490 4.138939 6.646584 4.732284 7.147766 4.300044 5.648413 5.650313 4.999550 3.778660 3.688159 6.351887 5.212932 6.624778 7.124713 7.173523 6.474706 2.564417 3.793824 3.008935 0.000000 7.500149 4.996660 2.191355 4.179879 2.675861 4.649231 3.513836 5.467062 6.392653 2.814319 1.106588 5.862407 4.070719 6.244912 5.449632 7.737394 6.305218 8.215917 6.039383 7.421362 4.796907 4.528233 2.533385 2.779498 6.263455 4.796805 6.066810 7.174424 6.818774 6.501225 3.233443 3.810783 2.574271 1.780491 0.000000 6.302980 4.414127 2.208898 4.155772 2.818317 3.803295 2.779491 4.591028 5.926013 3.505277 1.105323 4.788721 3.176717 5.060616 4.349467 6.462465 5.230764 6.708046 5.250670 6.649793 4.861422 4.766404 3.303011 2.470494 5.161276 3.796046 5.388020 6.481228 6.506895 6.207079 3.790204 4.383997 3.793323 1.788674 1.791095 0.000000 5.045391 2.713776 4.778667 4.204016 4.932302 2.167318 3.432816 3.103702 2.699615 5.589763 5.851861 1.096709 3.851668 2.145010 3.417024 2.643543 4.717874 3.435504 6.019851 7.262833 4.866688 4.516826 5.994574 5.023031 2.550152 3.763620 3.931154 2.136125 3.703818 3.038642 5.862353 5.287359 6.589193 6.252982 6.764674 5.688418 0.000000 3.946762 4.760650 2.699418 4.915273 4.189016 3.417640 2.151820 5.580986 5.826666 3.091289 2.698810 3.848860 1.093837 3.438308 2.164645 4.781700 2.691210 5.465611 2.503443 4.016780 5.977907 5.006463 4.853506 4.501994 5.846028 5.293089 6.581448 6.227002 6.739839 5.658537 2.542075 3.737814 3.929968 2.144846 3.704497 3.037824 4.945461 0.000000 3.896952 4.925957 6.359325 6.325825 6.892635 3.995604 4.835628 5.321549 4.777059 6.988783 7.248469 2.588752 4.576212 2.147449 3.464232 1.107616 4.131693 2.180638 5.621247 6.478608 7.087693 6.480982 7.952788 7.012056 4.620087 5.842725 6.168884 4.089155 5.788021 4.797517 6.928896 6.729649 8.076227 7.347150 8.283797 7.085190 2.282800 5.550208 0.000000 2.299233 5.898999 6.482937 7.106189 7.371669 4.618854 4.965472 6.438973 6.016775 6.977478 7.137583 3.366919 4.203399 2.174450 2.827237 1.102074 2.836327 2.165031 4.284212 4.882457 8.022671 7.188006 8.388420 7.538262 5.873736 6.747226 7.413205 5.546053 7.100238 5.871888 6.643302 6.883259 8.072762 6.965886 8.225125 7.033320 3.601750 4.938880 1.789839 0.000000 2.576698 6.238689 6.652365 7.478574 7.435963 4.991097 5.226177 6.240603 6.794440 7.587940 6.881416 3.899998 4.470235 2.844080 3.254845 2.192879 3.193517 1.102669 4.589608 5.165910 8.307565 7.899627 8.492693 7.243690 5.560964 6.222228 7.265872 6.311739 7.809400 7.013024 7.350270 7.782096 8.591282 6.767255 7.969240 6.411814 4.187394 5.111123 3.096462 2.492286 0.000000 3.750160 6.677842 7.757517 8.096351 8.365056 5.650432 6.247967 6.634563 6.860102 8.631876 8.240223 4.320257 5.698618 3.507926 4.417619 2.197050 4.515185 1.105504 6.005402 6.502210 8.832193 8.466010 9.459577 8.216472 5.766067 6.866467 7.533563 6.134538 7.825109 7.086092 8.475038 8.623835 9.685396 8.233042 9.320199 7.810493 4.167878 6.495953 2.501050 2.509180 1.786011 0.000000 4.062845 5.291575 6.486034 6.703393 6.911426 4.383307 5.061012 5.026684 5.710280 7.566448 6.939271 3.225153 4.785305 2.804349 3.794684 2.208388 4.368351 1.105752 5.838852 6.685530 7.369068 7.235267 8.013829 6.633290 4.161398 5.160891 5.942883 5.070578 6.622130 6.136962 7.582111 7.623892 8.559290 7.106767 7.972026 6.400997 3.110346 5.666296 2.557184 3.096040 1.796159 1.791973 0.000000 3.182145 6.564479 4.826718 6.851533 6.340617 5.114924 4.136798 7.523326 7.295674 4.690544 4.886060 5.068161 2.848012 4.148445 2.826266 5.003663 2.171323 5.828270 1.108175 2.190030 7.954500 6.706260 6.947544 6.768337 7.615980 7.394196 8.544933 7.550034 8.300016 6.886426 3.762771 5.104620 5.501851 4.085348 5.772008 5.280860 6.069886 2.308694 5.848306 4.637754 5.360365 6.638850 6.423532 0.000000 3.111487 6.716535 4.820336 7.046314 6.280201 5.255110 4.192561 7.355385 7.721871 5.145220 4.410024 5.246689 2.862950 4.307472 2.907604 5.174350 2.165960 5.549831 1.109969 2.181071 8.096584 7.166993 6.922746 6.431350 7.410853 6.997863 8.420522 7.935786 8.707892 7.554141 4.381406 5.807724 5.865171 3.563745 5.325851 4.495503 6.279438 2.177896 6.175190 4.998993 4.838869 6.429596 6.013138 1.769477 0.000000 2.788574 8.533064 7.244044 9.096426 8.705554 7.009653 6.311813 9.353070 9.095158 7.214039 7.246583 6.511072 4.933764 5.234774 4.235350 5.386930 2.842421 5.952020 2.191196 1.103585 10.193315 8.985094 9.406083 9.025259 9.195814 9.276901 10.421149 9.098680 10.171931 8.693202 6.298605 7.533165 8.051711 6.430194 8.177214 7.441173 7.328030 4.623522 6.291651 4.607018 5.330379 6.419399 6.843354 2.552602 3.104804 0.000000 3.870178 8.911489 7.041497 9.241690 8.567632 7.414700 6.427798 9.688592 9.709955 6.988338 6.697829 7.210888 5.058415 6.063204 4.790789 6.535193 3.521583 6.972026 2.185743 1.104990 10.329090 9.179107 9.131065 8.843394 9.679061 9.429459 10.755172 9.867744 10.737406 9.359152 6.010582 7.534744 7.645724 5.725177 7.497895 6.922742 8.164454 4.394581 7.516823 5.953800 6.209233 7.594427 7.708724 2.531787 2.508158 1.793565 0.000000 2.673664 8.629968 7.231767 9.229055 8.650764 7.091798 6.333870 9.194998 9.417997 7.515040 6.931015 6.624543 4.928384 5.333131 4.267361 5.511698 2.814422 5.642041 2.189290 1.102935 10.288947 9.321152 9.380458 8.762541 8.999502 8.942472 10.296090 9.395185 10.485532 9.210884 6.687580 8.021134 8.305018 6.113176 7.868165 6.898781 7.473454 4.553713 6.562914 4.936868 4.767833 6.163844 6.423158 3.109222 2.553089 1.773012 1.795322 0.000000 C19H28O 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 0 244.20269999999988 AuxInfo=1/0/N:18,20,8,9,10,11,16,19,4,5,12,13,14,15,6,7,17,2,3,1/E:(3,4)(5,6)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:48O1CCCCC3C3CCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s2;s3;s3;s6;s7;s12;s13s14;s14;s1s15;s16;s17;s19;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4772158 0.2394815 0.1758051 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= 15576 NPrTT= 77532 LenC2= 14118 LenP2D= 44641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 252 252 252 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -814.442062316367 -814.520353372154 -0.078291055787 -814.794847134598 -0.274493762443 -811.539681003701 3.255166130897 -814.536379032420 -2.996698028719 -814.920455485862 -0.384076453442 -814.939611500999 -0.019156015137 -814.943873019279 -0.004261518280 -814.944578071844 -0.000705052566 -814.944583764362 -0.000005692517 -814.944587516600 -0.000003752239 -814.944755313231 -0.000167796631 -814.944755871608 -0.000000558377 -814.944755680227 0.000000191381 -814.944755977763 -0.000000297536 -814.944755982332 -0.000000004569 -814.944755983036 -0.000000000704 -814.944755983221 -0.000000000184 -814.944755983272 -0.000000000051 -814.944755983248 0.000000000024 -814.944755983 20 8.105112080002e+02 -5.132522397988e+03 1.886969058632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590897. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.72D+02 1.34D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.78D+02 2.00D+00. 144 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.47D-01 3.77D-02. 144 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 5.21D-05 5.70D-04. 65 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 6.30D-09 6.14D-06. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 5.01D-13 6.58D-08. 1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 8.18D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 645 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.285 -0.675 224.036 -0.822 -2.352 145.684 461.135 -13.221 391.453 -1.507 -9.656 244.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5327.300S Mon Jan 8 21:18:10 2018 -18.74288 -9.97948 -9.92069 -9.92051 -9.91512 -9.91485 -9.91212 -9.91087 -9.90477 -9.90131 -9.89669 -9.89218 -9.89208 -9.88628 -9.88598 -9.88576 -9.88556 -9.88419 -9.87785 -9.86950 -0.93747 -0.79477 -0.75507 -0.73688 -0.70498 -0.69578 -0.67253 -0.65277 -0.64264 -0.61990 -0.61712 -0.59204 -0.56948 -0.56037 -0.55769 -0.52114 -0.50420 -0.48814 -0.45028 -0.43951 -0.43044 -0.41737 -0.40774 -0.40432 -0.39683 -0.38789 -0.38330 -0.37963 -0.37154 -0.36836 -0.35937 -0.35144 -0.35030 -0.34568 -0.34157 -0.33936 -0.33231 -0.32594 -0.31929 -0.31700 -0.31663 -0.30925 -0.30763 -0.30002 -0.29715 -0.29372 -0.28925 -0.28477 -0.27798 -0.27680 -0.26366 -0.25981 -0.22019 -0.20950 -0.18957 -0.08350 -0.03557 0.00026 0.06739 0.07569 0.08682 0.09261 0.09458 0.10393 0.10911 0.11025 0.11189 0.11599 0.12447 0.12531 0.12791 0.13172 0.13773 0.14268 0.14451 0.15309 0.15827 0.16221 0.16394 0.16690 0.17010 0.17387 0.17643 0.18125 0.18182 0.18582 0.18861 0.19067 0.19412 0.19653 0.19971 0.20335 0.20577 0.20953 0.21349 0.22135 0.22379 0.22665 0.23437 0.24846 0.25534 0.25728 0.25861 0.26684 0.27046 0.27318 0.27914 0.28625 0.29244 0.29499 0.30053 0.30884 0.31671 0.32118 0.32546 0.32937 0.33176 0.33763 0.34208 0.34937 0.36232 0.36298 0.36957 0.37332 0.38714 0.39452 0.40115 0.40658 0.40894 0.41329 0.41940 0.42499 0.43339 0.43596 0.44465 0.44914 0.45575 0.46391 0.47094 0.48233 0.48864 0.49335 0.50903 0.51106 0.52512 0.54046 0.54866 0.55674 0.57419 0.57943 0.59062 0.59352 0.62274 0.62864 0.63645 0.65415 0.66372 0.67018 0.69665 0.70764 0.73403 0.74204 0.78974 0.80892 0.81528 0.84933 0.85211 0.89475 0.90047 0.90788 0.92148 0.92791 0.94303 0.95033 0.96650 0.98791 0.99309 1.01832 1.03940 1.04351 1.05044 1.07661 1.08017 1.08498 1.09095 1.09318 1.09732 1.10769 1.11227 1.12037 1.12733 1.13320 1.13579 1.14414 1.16019 1.16648 1.17539 1.17770 1.19171 1.19782 1.21832 1.23052 1.24586 1.27107 1.27926 1.29067 1.31050 1.31405 1.33602 1.37613 1.41407 1.44759 1.46239 1.48343 1.51699 1.72844 22.34757 22.53661 22.57017 22.58893 22.59739 22.61139 22.62802 22.63168 22.64779 22.65016 22.66539 22.67998 22.68849 22.69017 22.72397 22.74023 22.76268 22.78969 22.84279 41.57092 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 C 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 H -0.235391 0.173099 0.165228 -0.492463 -0.493054 0.344117 0.350646 -0.745440 -0.740272 -0.743701 -0.742850 -0.653441 -0.591588 0.382154 0.173970 -0.533472 0.079404 -0.695624 -0.484631 -0.693020 0.202790 0.209459 0.202810 0.209146 0.226370 0.226964 0.214665 0.212378 0.214763 0.223870 0.219457 0.227286 0.214599 0.207334 0.215972 0.224928 0.232852 0.238771 0.201467 0.245858 0.253986 0.214795 0.207568 0.234934 0.225621 0.226844 0.207050 0.233789 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 O C C C C C C C C C C C C C C C C C C C -0.235391 0.173099 0.165228 -0.080213 -0.081098 0.344117 0.350646 -0.077440 -0.089261 -0.082359 -0.094615 -0.420589 -0.352817 0.382154 0.173970 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