Gaussian 09 GINC-KIMIK2074 CBGUSER 000290069 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.28729999999973 0 1 AuxInfo=1/0/N:26,22,18,19,16,17,23,24,12,11,20,21,9,10,25,7,14,6,15,13,8,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,17.3,19.3,20.3,22.1,23.1,24.1/rA:48SOO1O1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2s6;s6s7;s7s8;s6;s7s11;s3s8;s13;s1;s14;s14;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s25;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20878.inp" -scrdir="/scratch/" chk=000290069.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290069 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 32 16 16 16 16 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 R51 1 1 1 1 2 3 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 26 2 4 5 15 8 13 8 9 11 27 9 10 12 28 10 13 29 30 31 32 12 33 34 35 36 14 16 17 20 21 18 37 19 38 22 39 22 40 23 41 24 42 43 25 44 25 45 26 46 47 48 1.7041 1.4423 1.4407 1.7101 1.4261 1.2112 1.5666 1.5574 1.5521 1.0979 1.5556 1.5553 1.5538 1.0952 1.5602 1.5537 1.0962 1.0999 1.0992 1.1029 1.5526 1.1039 1.1005 1.0997 1.0989 1.4963 1.4013 1.4045 1.4024 1.4002 1.3979 1.0919 1.3971 1.0941 1.3989 1.0883 1.3988 1.0887 1.3925 1.0968 1.3951 1.0983 1.0891 1.4081 1.0886 1.4049 1.0886 1.4911 1.1005 1.1015 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 2 2 2 4 4 5 1 8 8 8 9 9 11 9 9 9 10 10 12 2 2 2 6 6 10 6 6 6 7 7 29 7 7 7 8 8 31 6 6 6 12 12 33 7 7 7 11 11 35 3 3 8 13 13 16 1 1 20 14 14 18 14 14 19 16 16 22 17 17 22 15 15 23 15 15 24 18 18 19 20 20 25 21 21 25 23 23 24 25 25 25 46 46 47 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 5 15 5 15 15 8 9 11 27 11 27 27 10 12 28 12 28 28 6 10 13 10 13 13 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 8 14 14 16 17 17 20 21 21 18 37 37 19 38 38 22 39 39 22 40 40 23 41 41 24 42 42 19 43 43 25 44 44 25 45 45 24 26 26 46 47 48 47 48 48 105.415 105.8471 99.739 120.6662 112.0783 110.5693 120.8342 100.0479 109.2933 113.7785 101.2705 115.9465 114.8784 101.9464 101.4905 115.9557 108.0293 113.6609 114.3544 114.8121 106.2775 109.2706 103.4556 112.3901 110.2732 94.1468 113.2794 113.6461 113.8893 114.5875 107.1502 103.1223 111.5671 112.2437 112.4702 110.1384 107.3615 103.9319 112.7023 110.4826 111.8858 111.8031 106.1667 103.1327 111.2029 112.2381 111.5814 111.8525 106.9274 120.3722 120.6672 118.903 122.3412 117.7841 119.8394 119.8557 120.3278 119.8135 119.9338 120.0958 119.9663 120.0601 119.2661 120.6738 120.1186 119.8335 120.0479 119.9548 119.8781 120.1634 120.2223 119.9573 119.8187 120.1942 120.1649 119.6409 120.0868 119.9617 119.9511 120.0971 119.9617 119.941 120.1303 119.6568 120.2129 119.5426 119.7467 120.7099 111.6413 111.0786 113.134 106.8227 106.9491 106.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 4 5 15 2 2 4 4 5 5 1 1 1 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 9 9 9 27 27 27 10 10 10 12 12 12 28 28 28 9 9 9 12 12 12 28 28 28 9 9 9 10 10 10 28 28 28 2 2 2 6 6 6 13 13 13 2 2 6 6 10 10 6 6 6 33 33 33 34 34 34 3 3 8 8 13 13 17 17 13 13 16 16 1 1 21 21 1 1 20 20 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40 15 15 41 41 15 15 42 42 20 20 44 44 21 21 45 45 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 2 2 2 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 20 21 20 21 20 21 6 10 13 2 10 13 2 10 13 2 10 13 7 29 30 7 29 30 7 29 30 12 33 34 12 33 34 12 33 34 6 29 30 6 29 30 6 29 30 8 31 32 8 31 32 8 31 32 11 35 36 11 35 36 11 35 36 7 31 32 7 31 32 7 31 32 3 14 3 14 3 14 7 35 36 7 35 36 7 35 36 16 17 16 17 18 37 18 37 19 38 19 38 23 41 23 41 24 42 24 42 22 39 22 39 22 40 22 40 19 43 19 43 18 43 18 43 25 44 25 44 25 45 25 45 24 26 24 26 23 26 23 26 46 47 48 46 47 48 32.9462 -95.974 149.2368 90.8082 -89.8323 -158.0515 21.308 -20.3127 159.0468 53.7535 167.4603 -73.5614 153.5013 38.1526 -80.7874 47.6988 -67.6499 173.4101 -82.1911 162.4603 43.5202 -56.99 -175.2331 62.1638 55.1864 -63.0567 174.3402 -179.7827 61.9743 -60.6288 70.1851 -51.1532 -169.7378 -34.7811 -156.1193 85.296 -160.5264 78.1353 -40.4494 55.7141 173.4563 -62.6722 -55.7448 61.9973 -174.1312 179.7158 -62.5421 61.3294 -33.1181 87.8218 -151.6263 73.3209 -165.7391 -45.1872 -158.648 -37.7081 82.8438 35.7062 -84.0054 156.2583 -71.0501 169.2383 49.502 161.3166 41.605 -78.1313 -124.4602 115.2166 -4.4938 -3.1703 -123.4935 116.7961 117.2212 -3.102 -122.8124 153.5172 -29.2242 24.8474 -157.8939 -90.0161 87.2426 -0.502 118.9484 -121.3172 121.3802 -119.1694 0.565 -119.6811 -0.2307 119.5037 146.1806 -31.6534 -31.0697 151.0963 -177.1669 3.5712 0.6239 -178.6379 177.9203 -1.9691 0.03 -179.8595 179.429 -0.0929 0.0661 -179.4557 -179.3449 0.6092 0.0148 179.969 -0.6122 179.3892 178.6507 -1.3479 -0.6964 179.9996 179.1915 -0.1126 -0.0551 179.7117 179.9435 -0.2897 0.7101 -179.0567 -179.9879 0.2453 -0.0702 -179.8974 179.4523 -0.3748 -0.0913 179.9532 179.9543 -0.0012 -0.0061 -179.6968 179.821 0.1304 0.0869 179.7745 -179.9579 -0.2703 -53.6729 65.4453 -174.3745 126.6401 -114.2416 5.9385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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= 20910 NPrTT= 105722 LenC2= 18439 LenP2D= 57024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.54D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00319 0.00451 0.00793 0.00822 0.01177 0.01524 0.01554 0.01608 0.01879 0.01948 0.02014 0.02053 0.02070 0.02073 0.02075 0.02095 0.02102 0.02104 0.02108 0.02111 0.02116 0.02121 0.02127 0.02139 0.02170 0.02247 0.02664 0.02795 0.03010 0.03338 0.04266 0.04549 0.04718 0.04905 0.05073 0.05279 0.05353 0.05442 0.05494 0.05705 0.05773 0.06063 0.06754 0.06800 0.06916 0.07165 0.07256 0.07302 0.07793 0.07902 0.08976 0.09057 0.09882 0.10807 0.11379 0.11584 0.12981 0.13740 0.14075 0.15869 0.15920 0.15969 0.15984 0.15997 0.16000 0.16000 0.16001 0.16010 0.16015 0.16023 0.16083 0.16116 0.18687 0.19560 0.21040 0.21794 0.21986 0.21999 0.22026 0.22441 0.23321 0.23574 0.23625 0.24162 0.24783 0.24955 0.25076 0.25250 0.25596 0.26176 0.26883 0.27147 0.28164 0.28473 0.29940 0.31393 0.33367 0.33420 0.33438 0.33538 0.33629 0.33673 0.33750 0.33778 0.33819 0.33833 0.33861 0.33914 0.33985 0.34051 0.34166 0.34251 0.34370 0.34394 0.34885 0.34934 0.34970 0.34971 0.35052 0.36091 0.39474 0.41187 0.41561 0.41788 0.41931 0.42935 0.44912 0.45007 0.45448 0.45774 0.45870 0.46096 0.46344 0.47851 0.64901 0.98152 0.99582 RFO step: Lambda=-1.32750756D-08. 1 2 0.00090335 0.00000045 0.00000021 0.00000001 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 R50 R51 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 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2.08789 2.97276 2.07943 2.08791 2.08835 2.08823 2.84920 2.68658 2.68822 2.65478 2.65076 2.66785 2.06445 2.66191 2.06893 2.67244 2.07032 2.67765 2.07034 2.66513 2.06807 2.66974 2.06808 2.07132 2.68697 2.07135 2.68233 2.07009 2.86728 2.08892 2.09071 2.08392 1.89099 1.88973 1.71469 2.10784 1.92754 1.89185 2.02810 1.76609 1.91076 1.96326 1.76366 2.02470 2.01096 1.76681 1.78120 2.03279 1.89747 1.96856 1.99450 2.00984 1.81426 1.93884 1.78959 1.96373 1.93507 1.64802 1.95395 1.97831 1.97471 1.99380 1.90566 1.80031 1.95005 1.97366 1.92950 1.91835 1.89108 1.80624 1.97244 1.89729 1.97181 1.94083 1.87492 1.79693 1.93318 1.94984 1.94668 1.96020 1.87781 2.08780 2.09340 2.10027 2.16236 2.04320 2.07678 2.05394 2.06772 2.16097 2.09890 2.09760 2.08661 2.10619 2.05972 2.11727 2.10018 2.08822 2.09477 2.09400 2.09351 2.09565 2.05112 2.10391 2.12795 2.04865 2.11403 2.12042 2.09013 2.09680 2.09625 2.11527 2.08106 2.08685 2.11762 2.07674 2.08882 2.07274 2.09973 2.11063 1.94259 1.93651 1.94943 1.86791 1.88474 1.87928 0.53427 -1.78036 2.53830 1.62672 -1.54938 -2.68133 0.42575 -0.33611 2.77097 1.08426 3.02733 -1.17386 2.57525 0.61764 -1.46209 0.72357 -1.23404 2.96941 -1.53594 2.78963 0.70990 -0.98927 -3.03379 1.08430 0.97669 -1.06783 3.05026 -3.11903 1.11964 -1.04547 1.21711 -0.92178 -3.00159 -0.63622 -2.77511 1.42827 -2.83288 1.31141 -0.76840 0.99304 3.02039 -1.06791 -0.96425 1.06310 -3.02521 3.13433 -1.12150 1.07338 -0.62701 1.44582 -2.69820 1.24020 -2.97016 -0.83099 -2.81206 -0.73924 1.39993 0.59103 -1.49194 2.69812 -1.26630 2.93391 0.84078 2.80074 0.71777 -1.37536 -2.09448 2.10164 0.01481 0.00444 -2.08261 2.11374 2.10413 0.01707 -2.06976 2.48811 -0.71621 0.20578 -2.99855 -1.78693 1.29194 0.02931 2.10288 -2.07068 2.16862 -2.04099 0.06863 -2.00470 0.06888 2.17850 2.83089 -0.26611 -0.24777 2.93841 -3.08219 0.07204 0.01401 -3.11495 3.10215 -0.03563 0.00287 -3.13492 3.10554 -0.01447 0.00046 -3.11955 -3.10247 0.02526 0.00234 3.13007 -0.01911 3.13005 3.10993 -0.02409 -0.01471 3.13457 3.12295 -0.01095 0.00720 -3.13764 3.14118 -0.00365 0.00967 -3.12868 -3.13962 0.00522 -0.00178 -3.13861 3.11791 -0.01893 -0.00390 3.13901 -3.13158 0.01133 0.00026 -3.12768 3.13708 0.00914 0.00269 3.13053 -3.14024 -0.01239 -0.92935 1.14872 -3.03748 2.22620 -1.97891 0.11807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.004888 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.396556e-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 R50 R51 1 1 1 1 2 3 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 26 2 4 5 15 8 13 8 9 11 27 9 10 12 28 10 13 29 30 31 32 12 33 34 35 36 14 16 17 20 21 18 37 19 38 22 39 22 40 23 41 24 42 43 25 44 25 45 26 46 47 48 1.9061 1.6225 1.6199 1.8738 1.4816 1.263 1.564 1.5596 1.5576 1.1 1.5557 1.5535 1.558 1.1029 1.5933 1.5583 1.1044 1.1015 1.1053 1.1049 1.5731 1.1004 1.1049 1.1051 1.105 1.5077 1.4217 1.4225 1.4048 1.4027 1.4118 1.0925 1.4086 1.0948 1.4142 1.0956 1.417 1.0956 1.4103 1.0944 1.4128 1.0944 1.0961 1.4219 1.0961 1.4194 1.0954 1.5173 1.1054 1.1064 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 2 4 4 5 1 8 8 8 9 9 11 9 9 9 10 10 12 2 2 2 6 6 10 6 6 6 7 7 29 7 7 7 8 8 31 6 6 6 12 12 33 7 7 7 11 11 35 3 3 8 13 13 16 1 1 20 14 14 18 14 14 19 16 16 22 17 17 22 15 15 23 15 15 24 18 18 19 20 20 25 21 21 25 23 23 24 25 25 25 46 46 47 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 5 15 5 15 15 8 9 11 27 11 27 27 10 12 28 12 28 28 6 10 13 10 13 13 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 8 14 14 16 17 17 20 21 21 18 37 37 19 38 38 22 39 39 22 40 40 23 41 41 24 42 42 19 43 43 25 44 44 25 45 45 24 26 26 46 47 48 47 48 48 108.343 108.288 98.2263 120.7625 110.4478 108.3985 116.1976 101.1913 109.4762 112.4852 101.0538 116.0059 115.2182 101.231 102.0546 116.4699 108.7185 112.7896 114.2767 115.156 103.9532 111.0871 102.5329 112.5135 110.8701 94.4232 111.9543 113.3496 113.1417 114.236 109.1866 103.1511 111.7286 113.082 110.551 109.9128 108.3527 103.4894 113.0108 108.7073 112.9766 111.202 107.4258 102.9562 110.764 111.7178 111.5365 112.3107 107.59 119.626 119.943 120.3337 123.8928 117.0682 118.9909 117.6796 118.4729 123.8156 120.2588 120.1851 119.5521 120.675 118.0147 121.3099 120.3304 119.6465 120.0217 119.9778 119.9492 120.0716 117.5202 120.5452 121.9227 117.3778 121.1273 121.49 119.7557 120.1381 120.1059 121.1959 119.2362 119.5673 121.331 118.9879 119.6811 118.7592 120.305 120.9312 111.3004 110.9557 111.694 107.023 107.986 107.6764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 4 5 15 2 2 4 4 5 5 1 1 1 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 9 9 9 27 27 27 10 10 10 12 12 12 28 28 28 9 9 9 12 12 12 28 28 28 9 9 9 10 10 10 28 28 28 2 2 2 6 6 6 13 13 13 2 2 6 6 10 10 6 6 6 33 33 33 34 34 34 3 3 8 8 13 13 17 17 13 13 16 16 1 1 21 21 1 1 20 20 14 14 37 37 14 14 38 38 16 16 39 39 17 17 40 40 15 15 41 41 15 15 42 42 20 20 44 44 21 21 45 45 23 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 2 2 2 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 8 8 8 20 21 20 21 20 21 6 10 13 2 10 13 2 10 13 2 10 13 7 29 30 7 29 30 7 29 30 12 33 34 12 33 34 12 33 34 6 29 30 6 29 30 6 29 30 8 31 32 8 31 32 8 31 32 11 35 36 11 35 36 11 35 36 7 31 32 7 31 32 7 31 32 3 14 3 14 3 14 7 35 36 7 35 36 7 35 36 16 17 16 17 18 37 18 37 19 38 19 38 23 41 23 41 24 42 24 42 22 39 22 39 22 40 22 40 19 43 19 43 18 43 18 43 25 44 25 44 25 45 25 45 24 26 24 26 23 26 23 26 46 47 48 46 47 30.6432 -101.9741 145.4661 93.2407 -88.7338 -153.6017 24.4238 -19.2307 158.7947 62.1298 173.4581 -67.2514 147.5563 35.39 -83.7663 41.4584 -70.7079 170.1358 -87.9978 159.8359 40.6796 -56.6833 -173.8243 62.1224 55.9576 -61.1834 174.7632 -178.709 64.15 -59.9034 69.7459 -52.8024 -171.9669 -36.4454 -158.9936 81.8419 -162.3063 75.1455 -44.019 56.8972 173.0558 -61.187 -55.2487 60.9099 -173.3329 179.5829 -64.2585 61.4987 -35.9249 82.8379 -154.5954 71.0586 -170.1787 -47.6119 -161.1182 -42.3555 80.2113 33.8709 -85.4746 154.5978 -72.5468 168.1076 48.18 160.477 41.1315 -78.7961 -120.0072 120.4143 0.8464 0.2533 -119.3252 121.107 120.5544 0.976 -118.5919 142.5633 -41.0247 11.7943 -171.7937 -102.3745 74.0375 1.6704 120.4785 -118.6499 124.2414 -116.9505 3.9211 -114.8703 3.9378 124.8094 162.1613 -15.284 -14.2393 168.3154 -176.5942 4.13 0.805 -178.4707 177.7415 -2.0441 0.1658 -179.6198 177.936 -0.8277 0.0252 -178.7385 -177.7602 1.4464 0.1352 179.3418 -1.0992 179.3376 178.1812 -1.382 -0.8453 179.5949 178.9332 -0.6267 0.4149 -179.7722 179.9764 -0.2107 0.5546 -179.2583 -179.8861 0.301 -0.1012 -179.8287 178.6443 -1.0832 -0.2247 179.8516 -179.4283 0.648 0.014 -179.2081 179.7406 0.5186 0.1548 179.3718 -179.922 -0.705 -53.3228 65.7419 -174.1064 127.4723 -113.4631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.28729999999973 AuxInfo=1/0/N:26,22,18,19,16,17,23,24,12,11,20,21,9,10,25,7,14,6,15,13,8,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,17.3,19.3,20.3,22.1,23.1,24.1/rA:48SOO1O1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2s6;s6s7;s7s8;s6;s7s11;s3s8;s13;s1;s14;s14;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s25;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.704124 0.000000 4.220886 3.517824 0.000000 1.442337 2.508196 3.503298 0.000000 1.440662 2.514032 5.189638 2.505089 0.000000 3.232041 2.522467 2.841896 3.263771 3.407878 0.000000 4.837460 3.444535 3.822673 5.201620 4.999338 2.279410 0.000000 2.725614 1.426077 2.405024 2.918705 3.431275 1.566569 2.440301 0.000000 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3.444852 2.169773 3.922584 4.596554 3.746131 3.436969 5.254800 4.542647 5.247717 6.432815 4.918028 4.849578 5.931717 4.854371 2.674350 2.411084 4.786467 6.008432 5.955598 4.638042 0.000000 4.966862 4.772663 2.448631 3.875614 6.459765 5.048601 6.124283 4.187961 5.496532 5.092851 6.481706 7.084421 2.649998 2.164553 5.520807 3.432104 1.094830 3.917210 2.187640 6.902908 4.901956 3.448122 7.651621 5.936924 7.253712 8.442825 4.797966 6.784426 6.384946 4.854815 4.699612 5.725678 6.652709 7.155377 8.007890 7.483886 4.336919 0.000000 5.632356 4.721238 5.810015 5.949697 7.031988 6.723883 6.648772 5.160347 7.210132 5.102438 7.407456 7.338153 4.753999 3.447053 4.848803 2.173357 3.918258 1.095566 3.442683 5.548246 4.153349 2.179585 5.602304 4.248109 5.012851 5.720313 7.195913 7.070780 8.310531 7.025024 4.745395 4.727813 7.176523 8.478311 8.393004 6.995430 2.492609 5.012718 0.000000 6.445335 6.269937 4.855656 5.590138 8.054433 7.241665 8.007799 6.067546 7.698171 6.710082 8.539511 8.985782 4.673217 3.451124 6.270176 3.925965 2.173804 3.442594 1.095577 7.543216 5.180916 2.182608 7.859511 5.666530 7.041626 7.864072 7.132752 8.561289 8.678722 7.068986 6.163007 7.052946 8.547849 9.347376 9.988661 9.161620 5.018102 2.524584 4.349629 0.000000 2.920884 3.693372 6.933880 4.394939 2.617666 5.707163 6.698909 5.128618 7.082316 5.912619 5.265869 5.992858 5.943064 5.999110 2.175767 5.594465 6.976561 6.274530 7.519595 1.094375 3.458270 7.208652 2.195205 3.929516 3.468333 4.743316 5.913768 7.633611 7.745470 7.704993 6.725708 5.395066 4.226375 5.931881 6.861512 5.493639 5.060487 7.513398 6.330325 8.400369 0.000000 2.948811 3.625316 4.671175 2.754311 4.429303 5.505266 6.780848 4.377864 6.682253 5.492486 6.244417 7.036541 3.866159 3.112856 2.180003 3.157795 3.308799 3.412155 3.537464 3.462766 1.094381 3.592367 3.932666 2.192903 3.466371 4.746954 5.401802 7.683123 7.623896 6.664576 5.672086 5.471530 5.755660 7.060060 8.111146 6.968895 3.622862 3.874466 4.028359 4.214962 4.351392 0.000000 6.720577 6.251251 6.121121 6.447030 8.297408 7.892643 8.207481 6.429784 8.371332 6.707034 8.907005 9.082186 5.443208 3.938505 5.995249 3.444169 3.440045 2.181273 2.183406 6.970055 4.855322 1.096095 6.951238 4.862559 5.998288 6.535897 8.080227 8.667058 9.454883 7.923767 6.171467 6.665624 8.757800 9.884843 10.140072 8.961136 4.340454 4.357549 2.512678 2.515732 7.904761 4.300391 0.000000 4.983888 5.618349 8.728356 6.201377 5.061166 7.964320 8.733551 7.089417 9.262270 7.703743 7.653121 8.183742 7.642651 7.239169 3.403448 6.511683 8.016445 6.672090 8.133044 2.168072 3.934545 7.505042 1.096115 3.439418 2.182052 2.751619 8.199103 9.568310 10.037013 9.766070 8.325138 7.018909 6.656573 8.402552 9.090858 7.533097 6.098348 8.729050 6.417242 8.920937 2.524572 5.028758 7.887128 0.000000 4.992363 5.570674 7.061751 5.160489 6.186178 7.815599 8.794925 6.563723 8.956364 7.386019 8.351156 8.973200 6.164706 5.109627 3.399734 4.594886 5.151722 4.106186 4.706378 3.931012 2.167017 4.163597 3.439960 1.095447 2.180521 2.764028 7.830781 9.607440 9.938886 8.964956 7.501034 7.078996 7.712533 9.226904 10.064144 8.666064 4.974416 5.893263 4.175367 5.178392 5.024900 2.515451 4.279063 4.347727 0.000000 6.678254 7.035674 9.687259 7.576207 7.263252 9.574254 10.131002 8.378243 10.723897 8.833038 9.562864 9.921650 8.565708 7.700127 4.829579 6.739830 8.198483 6.316779 7.841733 4.181617 4.540939 6.917448 2.829777 3.329153 2.177778 1.105419 9.844289 10.850691 11.650332 11.012422 9.159586 8.118745 8.701450 10.454038 10.919722 9.252632 6.568660 9.066661 5.799634 8.483470 4.947141 5.467892 6.914089 2.730442 3.596850 0.000000 6.644051 7.458227 9.887449 7.348240 7.135934 9.859498 10.783219 8.800264 11.158278 9.534813 9.897229 10.513018 8.888201 8.102398 4.813706 7.402300 8.439175 7.067608 8.131635 4.226443 4.472609 7.451834 2.907174 3.245753 2.174162 1.106355 9.939514 11.618933 12.035309 11.443690 9.919781 8.957791 8.985115 10.682513 11.510665 9.961714 7.367937 9.160840 6.785596 8.645757 5.012355 5.370192 7.483962 2.880601 3.467828 1.778214 0.000000 6.680499 7.208897 9.287393 7.210777 7.533282 9.661214 10.430635 8.412865 10.823388 9.040481 9.917250 10.413392 8.279790 7.253431 4.834496 6.458748 7.449138 5.843265 6.908740 4.645968 4.074778 6.088773 3.470121 2.664727 2.180670 1.102765 9.790059 11.191605 11.791857 10.959590 9.235693 8.496618 9.133606 10.805136 11.470335 9.895577 6.581917 8.261106 5.495434 7.369940 5.622562 4.774246 5.953897 3.820219 2.413698 1.786300 1.783543 0.000000 0.2761536 0.1600838 0.1214407 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= 301 301 301 301 301 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 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= 20910 NPrTT= 105722 LenC2= 18189 LenP2D= 55707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.08D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 298 299 299 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1509.85321531887 -1509.83348172101 0.019733597857 -1510.31944246531 -0.485960744295 -1510.41008973953 -0.090647274215 -1510.60595833799 -0.195868598461 -1510.61308394654 -0.007125608550 -1510.61521665131 -0.002132704778 -1510.61580814254 -0.000591491230 -1510.61587023568 -0.000062093140 -1510.61587442228 -0.000004186592 -1510.61585288845 0.000021533830 -1510.61586253576 -0.000009647317 -1510.61585932642 0.000003209339 -1510.61586310796 -0.000003781536 -1510.61586320351 -0.000000095552 -1510.61586320488 -0.000000001364 -1510.61586320514 -0.000000000264 -1510.61586320516 -0.000000000016 -1510.61586320517 -0.000000000010 -1510.61586321 19 1.506426538253e+03 -8.947142422314e+03 3.226251093756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96243286e+00 -1.11151685e+00 -1.68687561e+00 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 8 8 8 8 6 6 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 0.019575122 -0.043419552 -0.095043263 0.005238309 0.005281097 -0.054714168 -0.061766835 -0.011456310 0.039650029 -0.090734724 -0.102871248 0.134666668 0.051615369 0.177589795 0.038439479 -0.007042206 -0.000298933 -0.000222970 -0.000574977 0.001546310 0.001326986 -0.018293932 -0.003059359 0.009533374 -0.001669697 -0.004100347 -0.002348792 -0.005309392 0.006225852 -0.007844194 0.010538643 0.000796118 0.002359819 -0.002918817 0.001850310 -0.004656536 0.049651811 0.011314371 -0.030246312 -0.002610066 0.006514696 0.002879805 0.052615028 -0.032330762 -0.022181981 0.002623903 0.007246982 -0.009296616 -0.006829553 -0.002145713 0.008997309 0.002588467 -0.000144729 -0.009292886 -0.002230753 -0.006653372 0.007811512 -0.003107160 0.019262460 -0.001237289 -0.016789456 -0.007537710 0.008180226 0.006366164 -0.008901167 -0.004417799 0.000643113 -0.000496331 0.000079509 0.001227788 0.000086725 0.000923223 0.003609386 -0.003825506 -0.002374140 0.011236656 -0.007082713 -0.004628732 0.000790510 -0.001804685 0.000936265 -0.002689805 0.000394502 -0.003867137 0.000023948 0.006941350 0.001531371 0.001702795 -0.001315413 -0.000909115 -0.002890157 -0.003308188 0.000336926 0.001591198 0.000163123 0.000344556 -0.003348056 0.000167780 0.000985334 -0.002715789 0.000239165 0.002638438 -0.003161213 0.002464947 -0.000059223 0.002328155 -0.000364264 -0.003781007 0.000306419 -0.000228684 -0.000728463 -0.000637265 0.001137890 -0.000007457 0.002572562 -0.000059466 -0.004104397 0.000072051 -0.003734687 0.002870043 -0.001253457 -0.000599471 0.001101834 0.001428238 0.001958542 0.000175298 0.002549787 -0.004030829 -0.001227546 0.003332403 0.002293571 -0.001937088 0.000088093 -0.003806081 0.000106110 0.001042313 0.001765140 -0.003144483 0.003143084 0.001213709 0.001353540 -0.001928005 -0.002878912 0.001043940 0.177589795 0.026761695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1510.70273311343 -1510.70274895610 -0.000015842669 -1510.70274707000 0.000001886101 -1510.70274903304 -0.000001963042 -1510.70274917275 -0.000000139709 -1510.70274918445 -0.000000011694 -1510.70274918722 -0.000000002770 -1510.70274918775 -0.000000000529 -1510.70274918786 -0.000000000113 -1510.70274918789 -0.000000000029 -1510.70274919 10 1.504067344464e+03 -8.748204585828e+03 3.128708090405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 0.74109 1.22729 0.97878 1.00404 1.15662 0.57820 1.79713 1.79646 1.79580 0.20956 0.20816 0.20962 0.69405 0.70367 0.67673 0.51064 0.30716 0.44638 1.13271 0.85893 0.96623 0.97165 0.97320 1.33533 0.99126 0.28609 0.51100 0.41029 1.13254 0.85912 0.97643 0.87038 1.01790 1.34742 1.00062 0.27951 0.42860 0.27360 1.13288 0.85885 0.98350 1.01812 1.14117 1.09990 1.01438 0.44221 0.42557 0.37782 1.13287 0.85886 0.98306 1.01578 1.18281 0.87789 1.19755 0.46805 0.30863 0.47410 1.17436 0.81401 0.72305 0.62370 0.84104 0.84201 0.92384 0.03827 0.00879 0.25806 1.17437 0.81410 0.72492 0.57995 0.86923 0.84734 0.88306 0.11712 -0.00606 0.12550 1.17455 0.81366 0.73690 0.59275 0.68714 0.90195 0.89722 -0.07045 0.01732 0.01652 1.17432 0.81414 0.72265 0.65120 0.87471 0.93551 0.84090 0.12090 0.31124 0.08133 1.17435 0.81405 0.72674 0.67689 0.89838 0.90389 0.83787 0.20006 0.18271 0.12916 1.17430 0.81416 0.72098 0.65196 0.93552 0.86439 0.85490 0.20913 0.12814 0.11537 1.17433 0.81422 0.72301 0.63607 0.88654 0.88465 0.87452 0.16909 0.16173 0.14134 1.17466 0.81359 0.78964 0.41478 0.76856 0.92631 0.75364 0.11883 0.04619 0.12817 1.17437 0.81380 0.75139 0.47509 0.82261 0.89914 0.87974 0.10500 -0.08657 -0.11290 1.17444 0.81388 0.75259 0.57484 0.81222 0.91034 0.85332 0.00253 -0.04573 0.18978 1.17440 0.81391 0.75616 0.56846 0.78371 0.94693 0.87663 0.16022 0.07469 0.14205 1.17441 0.81398 0.75473 0.57229 0.79345 0.90588 0.90304 0.20296 0.03453 0.20491 1.17440 0.81409 0.75259 0.53668 0.80799 0.90874 0.89296 0.22361 -0.02788 0.18073 1.17441 0.81413 0.75359 0.54078 0.79832 0.93144 0.87736 0.16567 0.11724 0.06736 1.17439 0.81404 0.75594 0.54514 0.87191 0.96725 0.77432 -0.00871 0.19822 0.15718 1.17439 0.81399 0.75894 0.53677 0.91952 0.90749 0.78474 0.13298 -0.01923 0.19905 1.17444 0.81413 0.75771 0.53724 0.79242 0.92957 0.87181 0.18903 0.11388 0.05422 1.17439 0.81406 0.75265 0.55623 0.89813 0.91682 0.79642 0.17276 0.02288 0.23072 1.17440 0.81404 0.75389 0.55600 0.87895 0.94100 0.78897 0.07662 0.21420 0.20873 1.17446 0.81404 0.76343 0.38627 0.87922 0.91405 0.76489 -0.07171 -0.21841 0.13978 1.17418 0.81433 0.72327 0.73485 0.89260 0.92091 0.92212 0.17346 0.22790 0.21549 0.51410 0.18990 0.51758 0.24718 0.51462 0.26105 0.51434 0.21442 0.51374 0.23155 0.51017 0.26337 0.51234 0.23334 0.51531 0.26211 0.51639 0.25750 0.51576 0.27801 0.51536 0.21761 0.50977 0.21013 0.51566 0.25673 0.51529 0.25102 0.50673 0.20651 0.50670 0.19423 0.51560 0.25230 0.51384 0.24059 0.51429 0.23878 0.50702 0.25743 0.50585 0.25216 0.51065 0.25969 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 S O O O O C C 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 0.958618 -0.436691 -0.186116 -0.494396 -0.499614 -0.247126 -0.129544 0.232456 -0.526905 -0.544103 -0.468841 -0.465498 0.065630 0.278346 -0.038200 -0.297155 -0.360180 -0.263910 -0.240289 -0.249676 -0.208647 -0.234465 -0.335062 -0.406812 0.453979 -0.799114 0.296000 0.235234 0.224330 0.271237 0.254705 0.226463 0.254325 0.222581 0.226110 0.206235 0.267031 0.280102 0.227612 0.233692 0.286769 0.299073 0.232110 0.245575 0.246933 0.235543 0.241990 0.229666 0.00000 1.76613004e+00 -1.29617033e+00 -2.07539548e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4891 -3.2945 -5.2751 7.6702 -140.3116 -149.5336 -167.7867 -12.2033 -2.5075 -4.5940 12.2324 3.0103 -15.2427 -12.2033 -2.5075 -4.5940 104.6426 -156.6690 -31.7979 -18.6718 -23.4661 -47.1867 -13.7250 -39.9185 -10.1509 2.8785 -6074.7237 -4506.3589 -1301.0043 634.1959 -98.3649 667.4277 -204.2479 -5.1191 -171.9273 -1804.8757 -1358.3926 -1008.5233 -66.1043 -80.8179 238.6311 0 -1510.7027492 4.679E-9 7.507E-6 9.0944726,2.2381186,-11.3325912,-9.0728327,-1.8642531,-3.4155169 C01 [X(C21H22O4S1)] 1.76613 -1.2961703 -2.0753955 @ 0.000006339 -0.000019999 -0.000007720 0.000009625 0.000008031 0.000004720 -0.000002580 0.000007167 0.000010404 0.000015204 0.000001357 -0.000009655 -0.000000312 -0.000002869 -0.000017933 -0.000002682 -0.000010800 0.000016330 0.000002321 0.000007239 0.000000676 -0.000013033 -0.000003330 0.000000255 0.000004408 0.000008719 0.000005060 -0.000002924 0.000001064 0.000002514 -0.000002101 0.000016187 -0.000004157 0.000005008 -0.000008448 -0.000006228 0.000028460 -0.000001345 -0.000014055 -0.000003959 0.000005619 0.000005084 -0.000021364 0.000025375 0.000015143 -0.000001284 -0.000000879 0.000003242 0.000001085 -0.000010988 0.000006567 -0.000004010 -0.000008044 0.000009885 -0.000006448 0.000007100 0.000009938 0.000000868 -0.000009912 -0.000010519 0.000014477 -0.000009668 -0.000002968 -0.000005029 0.000001455 0.000004744 -0.000001242 -0.000006710 -0.000013703 -0.000006876 -0.000003544 0.000006678 0.000001080 0.000004362 -0.000008090 -0.000005302 -0.000006033 -0.000011652 0.000005194 0.000007508 0.000002350 -0.000000371 0.000000343 0.000003346 0.000004752 0.000005144 0.000003318 0.000005760 0.000006943 0.000007083 0.000000326 0.000001691 0.000003461 -0.000001419 -0.000003878 0.000000156 -0.000002673 0.000000414 -0.000001767 0.000007907 0.000003686 -0.000002606 -0.000001409 -0.000001916 -0.000001402 -0.000001098 -0.000000041 -0.000002194 -0.000005206 0.000002905 0.000003531 0.000000707 0.000005354 0.000007369 -0.000007069 -0.000003681 0.000003104 -0.000000833 0.000003053 0.000008576 0.000002164 -0.000001652 -0.000008636 -0.000001418 0.000004652 0.000001801 -0.000005524 -0.000000342 0.000006608 -0.000002137 -0.000004680 -0.000009831 0.000000596 -0.000000842 -0.000002352 -0.000000743 -0.000003186 -0.000003102 -0.000002864 -0.000008954 -0.000004394 -0.000004371 -0.000003629 -0.000008979 348.28729999999973 AuxInfo=1/0/N:26,22,18,19,16,17,23,24,12,11,20,21,9,10,25,7,14,6,15,13,8,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,17.3,19.3,20.3,22.1,23.1,24.1/rA:48SOO1O1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2s6;s6s7;s7s8;s6;s7s11;s3s8;s13;s1;s14;s14;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s25;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000290069 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H22O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.28729999999973 0 1 AuxInfo=1/0/N:26,22,18,19,16,17,23,24,12,11,20,21,9,10,25,7,14,6,15,13,8,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,17.3,19.3,20.3,22.1,23.1,24.1/rA:48SOO1O1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2s6;s6s7;s7s8;s6;s7s11;s3s8;s13;s1;s14;s14;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s25;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22024.inp" -scrdir="/scratch/" chk=000290069-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 000290069 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 32 16 16 16 16 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000491 0.000090 0.135661 0.024909 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.598480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2604.7263302039 312 724 312 98 98 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 0 348.28729999999973 AuxInfo=1/0/N:26,22,18,19,16,17,23,24,12,11,20,21,9,10,25,7,14,6,15,13,8,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,17.3,19.3,20.3,22.1,23.1,24.1/rA:48SOO1O1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2s6;s6s7;s7s8;s6;s7s11;s3s8;s13;s1;s14;s14;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s25;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.906090 0.000000 4.163464 3.591848 0.000000 1.622527 2.865718 3.348881 0.000000 1.619907 2.862703 5.314045 2.818756 0.000000 3.404863 2.571237 2.814947 3.552493 3.763546 0.000000 5.028136 3.440914 4.018022 5.501076 5.390761 2.286183 0.000000 2.884739 1.481585 2.443190 3.169525 3.794337 1.564014 2.465405 0.000000 4.890918 3.719485 3.117480 4.944784 5.285118 1.559571 1.555682 2.413551 0.000000 4.230836 2.423235 3.418482 4.729195 4.980568 2.462965 1.553500 1.593285 2.403103 0.000000 3.671673 2.892079 4.353015 4.346939 3.415151 1.557555 2.449717 2.548832 2.406183 2.994425 0.000000 4.769498 3.438937 4.960335 5.560879 4.667470 2.458405 1.558012 2.989201 2.420729 2.528685 1.573112 0.000000 3.381067 2.506896 1.263017 2.966067 4.664754 2.596279 3.592656 1.558255 3.162702 2.595317 3.946630 4.444638 0.000000 3.792424 3.004730 2.401978 3.422330 5.313956 4.002613 4.675247 2.659798 4.546965 3.343784 5.187452 5.548308 1.507736 0.000000 1.873847 2.857724 5.418136 2.875453 2.837521 5.071995 6.294175 4.155464 6.439864 5.198820 5.257132 6.076970 4.440289 4.203687 0.000000 4.043357 2.979960 3.693209 4.177395 5.513436 4.650779 4.878691 3.107626 5.185332 3.351593 5.529810 5.644755 2.585551 1.421680 3.954893 0.000000 4.691487 4.304100 2.808317 3.902994 6.265766 5.072106 5.913528 3.925001 5.563000 4.678507 6.387403 6.856619 2.499769 1.422531 4.969477 2.450540 0.000000 5.089922 4.260116 4.841539 5.163208 6.595389 6.056726 6.209468 4.517661 6.560092 4.669323 6.917951 6.990564 3.865763 2.457036 4.553509 1.411768 2.822699 0.000000 5.607093 5.266236 4.208102 4.932197 7.224167 6.383885 7.054621 5.113038 6.864940 5.700110 7.617175 8.000490 3.809777 2.460164 5.444078 2.830398 1.408631 2.448825 0.000000 2.816136 3.634173 6.663795 4.100689 3.086586 5.888073 6.910383 5.078036 7.252509 5.915948 5.720735 6.435672 5.636775 5.446194 1.404850 4.982132 6.302284 5.492842 6.699418 0.000000 2.825801 3.591991 5.423295 3.175929 4.091845 5.773113 6.953718 4.657652 7.029568 5.679560 6.251961 7.008870 4.488363 3.831185 1.402720 3.562319 4.269513 3.796462 4.451849 2.476813 0.000000 5.784593 5.252809 5.052966 5.488016 7.375813 6.804361 7.183136 5.356289 7.295535 5.698418 7.850207 8.061561 4.347458 2.842420 5.264577 2.451425 2.446755 1.414200 1.416951 6.337959 4.237551 0.000000 4.127149 4.821592 7.748330 5.238880 4.476141 7.206012 8.085100 6.259493 8.516640 6.976629 7.072787 7.673074 6.680624 6.226909 2.406986 5.567800 6.951269 5.744967 7.079567 1.410326 2.838433 6.520210 0.000000 4.134515 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3.917209 2.187640 6.902908 4.901956 3.448121 7.651621 5.936924 7.253711 8.442825 4.797967 6.784426 6.384947 4.854816 4.699612 5.725678 6.652710 7.155378 8.007890 7.483886 4.336919 0.000000 5.632357 4.721238 5.810015 5.949697 7.031988 6.723883 6.648772 5.160347 7.210133 5.102439 7.407456 7.338154 4.753999 3.447052 4.848803 2.173357 3.918258 1.095566 3.442683 5.548246 4.153349 2.179585 5.602304 4.248110 5.012851 5.720313 7.195914 7.070781 8.310532 7.025024 4.745395 4.727813 7.176524 8.478311 8.393004 6.995430 2.492609 5.012717 0.000000 6.445335 6.269937 4.855656 5.590137 8.054433 7.241664 8.007799 6.067546 7.698171 6.710082 8.539510 8.985782 4.673217 3.451124 6.270176 3.925965 2.173803 3.442594 1.095577 7.543216 5.180915 2.182608 7.859510 5.666529 7.041625 7.864072 7.132752 8.561289 8.678723 7.068986 6.163007 7.052946 8.547849 9.347376 9.988661 9.161619 5.018102 2.524583 4.349629 0.000000 2.920883 3.693372 6.933880 4.394938 2.617666 5.707163 6.698909 5.128618 7.082316 5.912619 5.265870 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6.316779 7.841733 4.181616 4.540938 6.917449 2.829777 3.329153 2.177778 1.105418 9.844289 10.850691 11.650332 11.012421 9.159586 8.118746 8.701449 10.454038 10.919721 9.252632 6.568660 9.066661 5.799635 8.483470 4.947140 5.467892 6.914089 2.730443 3.596850 0.000000 6.644050 7.458226 9.887449 7.348240 7.135933 9.859498 10.783219 8.800264 11.158278 9.534813 9.897229 10.513018 8.888201 8.102397 4.813706 7.402300 8.439175 7.067608 8.131634 4.226443 4.472608 7.451834 2.907174 3.245752 2.174162 1.106355 9.939514 11.618932 12.035309 11.443690 9.919781 8.957791 8.985114 10.682513 11.510665 9.961713 7.367937 9.160839 6.785596 8.645757 5.012355 5.370191 7.483962 2.880602 3.467827 1.778213 0.000000 6.680499 7.208897 9.287393 7.210777 7.533282 9.661213 10.430635 8.412866 10.823388 9.040482 9.917249 10.413392 8.279790 7.253430 4.834497 6.458748 7.449138 5.843265 6.908739 4.645968 4.074778 6.088773 3.470121 2.664727 2.180670 1.102765 9.790060 11.191605 11.791858 10.959590 9.235692 8.496618 9.133606 10.805136 11.470334 9.895577 6.581917 8.261105 5.495434 7.369940 5.622561 4.774246 5.953896 3.820219 2.413698 1.786301 1.783543 0.000000 C21H22O4S 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 0 348.28729999999973 AuxInfo=1/0/N:26,22,18,19,16,17,23,24,12,11,20,21,9,10,25,7,14,6,15,13,8,3,4,5,2,1/E:(3,4)(5,6)(7,8)(11,12)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.3,17.3,19.3,20.3,22.1,23.1,24.1/rA:48SOO1O1O1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s2s6;s6s7;s7s8;s6;s7s11;s3s8;s13;s1;s14;s14;s16;s17;s15;s15;s18s19;s20;s21;s23s24;s25;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2761536 0.1600838 0.1214407 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= 20910 NPrTT= 105722 LenC2= 18189 LenP2D= 55707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.08D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 298 298 298 298 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1509.89097494972 -1509.14891290717 0.742062042551 -1509.67838813016 -0.529475222999 -1507.83552334943 1.842864780731 -1510.35693119349 -2.521407844053 -1510.41393637953 -0.057005186043 -1510.68059976703 -0.266663387501 -1510.66683854769 0.013761219345 -1510.65575650616 0.011082041526 -1510.70134345388 -0.045586947718 -1510.70267209405 -0.001328640176 -1510.70279815056 -0.000126056505 -1510.70280960021 -0.000011449651 -1510.70282113212 -0.000011531911 -1510.70283239730 -0.000011265176 -1510.70281327221 0.000019125091 -1510.70283318533 -0.000019913121 -1510.70283434085 -0.000001155521 -1510.70283435250 -0.000000011655 -1510.70283435374 -0.000000001238 -1510.70283435429 -0.000000000548 -1510.70283435447 -0.000000000179 -1510.70283435446 0.000000000008 -1510.70283435 23 1.504066850810e+03 -8.748203577026e+03 3.128707561658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 402653184 MDV= 402452543 LenX= 402452543 LenY= 402354758 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= 402652388 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= 770000000 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= 2.10D-14 1.00D-09 XBig12= 5.87D+02 1.00D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 3.82D+02 3.68D+00. 144 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 1.17D+00 1.69D-01. 144 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 6.30D-04 1.93D-03. 104 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 6.79D-08 1.55D-05. 11 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 8.37D-12 2.73D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 3.74D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 694 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.899 22.983 254.322 22.922 -16.589 196.938 549.516 53.876 530.270 77.545 -60.254 469.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11977.200S 2018-04-12T20:57:40.000+02:00 -88.30881 -18.80037 -18.78188 -18.78073 -18.75434 -9.98931 -9.97112 -9.96968 -9.94839 -9.94318 -9.94234 -9.93448 -9.93396 -9.92482 -9.92270 -9.91850 -9.91819 -9.91787 -9.91449 -9.91395 -9.90784 -9.90130 -9.89663 -9.88360 -9.88349 -9.87731 -7.89960 -5.91950 -5.91787 -5.91673 -0.99357 -0.95269 -0.91726 -0.89569 -0.81649 -0.78803 -0.78735 -0.74201 -0.70913 -0.70197 -0.68647 -0.68065 -0.66582 -0.65193 -0.62533 -0.60925 -0.58686 -0.58256 -0.55744 -0.54866 -0.54449 -0.51262 -0.50374 -0.48694 -0.47552 -0.47296 -0.45249 -0.45015 -0.43999 -0.43631 -0.42083 -0.41311 -0.41010 -0.40849 -0.40731 -0.39728 -0.39666 -0.39245 -0.38451 -0.37860 -0.36838 -0.36345 -0.36066 -0.35435 -0.34618 -0.34310 -0.33750 -0.33035 -0.32768 -0.31737 -0.31644 -0.31042 -0.30107 -0.29832 -0.28685 -0.28079 -0.27321 -0.26647 -0.26529 -0.26120 -0.25804 -0.25389 -0.25213 -0.24926 -0.24115 -0.23666 -0.23523 -0.19838 -0.12441 -0.09660 -0.08433 -0.06799 -0.04712 -0.03410 -0.01690 -0.00369 0.00998 0.06866 0.07104 0.07733 0.08692 0.08783 0.09043 0.09606 0.10986 0.11357 0.11819 0.12369 0.12597 0.12758 0.12876 0.13231 0.13450 0.13904 0.14284 0.14430 0.14680 0.15367 0.15926 0.15993 0.16222 0.17390 0.17649 0.18099 0.18622 0.18794 0.19261 0.19692 0.20418 0.21596 0.22157 0.22489 0.23025 0.23502 0.24441 0.25083 0.25610 0.26009 0.26155 0.26539 0.27047 0.28083 0.28419 0.28844 0.29030 0.29331 0.29992 0.30282 0.31209 0.31699 0.31993 0.32230 0.32596 0.33037 0.33421 0.34049 0.34330 0.34790 0.35635 0.35771 0.36300 0.36941 0.37385 0.37769 0.38154 0.38614 0.39047 0.39637 0.40039 0.41047 0.41271 0.41538 0.41672 0.42403 0.42892 0.43131 0.44331 0.44573 0.45503 0.45777 0.46325 0.47373 0.47813 0.48604 0.49375 0.50306 0.50754 0.51643 0.52126 0.52706 0.54019 0.55441 0.55809 0.56838 0.58213 0.59308 0.59653 0.60010 0.60834 0.61598 0.61851 0.62422 0.63804 0.64458 0.66265 0.66794 0.67532 0.68534 0.69113 0.71600 0.71784 0.73571 0.74695 0.76302 0.77135 0.77667 0.79718 0.81341 0.83002 0.84383 0.85405 0.86849 0.87618 0.89784 0.90411 0.91161 0.92615 0.92921 0.94317 0.94988 0.96660 0.97464 0.98542 0.99409 1.00080 1.00703 1.02226 1.02473 1.03882 1.05064 1.06127 1.07018 1.08676 1.09533 1.10237 1.10874 1.13290 1.14499 1.15421 1.16692 1.17878 1.19163 1.20182 1.21500 1.22797 1.24404 1.25834 1.27842 1.28676 1.30312 1.31507 1.34776 1.39377 1.41136 1.42934 1.46083 1.46426 1.49311 1.51963 1.55044 1.74355 1.78566 5.06513 5.14025 5.19443 7.37806 22.27088 22.31765 22.49363 22.50549 22.52979 22.54048 22.55710 22.59134 22.60170 22.61026 22.62998 22.63303 22.65635 22.66880 22.67565 22.68036 22.69914 22.70032 22.71162 22.75779 22.77149 41.41847 41.43640 41.55515 41.56823 191.61842 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 S O O O O C C 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 0.957959 -0.436539 -0.186098 -0.494182 -0.499485 -0.247172 -0.129523 0.232781 -0.526982 -0.544150 -0.469074 -0.465515 0.065774 0.278300 -0.038245 -0.297350 -0.360233 -0.263815 -0.240181 -0.249686 -0.208377 -0.234579 -0.334978 -0.406858 0.453925 -0.799187 0.296093 0.235234 0.224286 0.271266 0.254647 0.226431 0.254359 0.222634 0.226114 0.206210 0.267061 0.280157 0.227559 0.233651 0.286741 0.299065 0.232149 0.245565 0.246973 0.235575 0.242023 0.229678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O C C C C C C C C C C C C C C C C C C C C C 0.957959 -0.436539 -0.186098 -0.494182 -0.499485 0.048921 0.105711 0.232781 -0.031430 -0.063072 0.007919 -0.033191 0.065774 0.278300 -0.038245 -0.030289 -0.080077 -0.036256 -0.006531 0.037055 0.090689 -0.002430 -0.089413 -0.159885 0.453925 -0.091911 0.00000 2.23921085e+00 4.79050596e-01 1.96550364e+00 3.24898655e+02 2.29828511e+01 2.54321760e+02 2.29216540e+01 -1.65890833e+01 1.96938207e+02 -9.1333 -2.0722 -0.0013 -0.0010 -0.0005 3.3481 12.6441 24.8492 27.4436 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 12.5944 24.7375 27.2527 33.5137 50.7335 66.6362 72.6558 94.0680 95.7290 111.4978 129.8827 136.9658 141.6793 176.6251 189.0312 218.5795 228.0009 252.3376 277.3805 294.3566 302.6612 327.2518 370.5712 373.6423 389.0959 394.1069 399.2265 408.5614 423.7336 440.7979 448.0246 487.2357 513.0921 534.3038 573.1440 584.1031 602.1123 615.3266 620.8717 670.3403 684.3774 698.8059 704.4023 751.2545 770.5107 778.4707 786.0434 795.0541 815.3551 824.5807 830.5962 842.6998 848.8367 856.4329 885.4284 900.6375 922.8865 934.3033 945.4219 953.8911 957.4113 960.5764 965.2371 974.7710 983.5283 986.2664 987.0607 990.7269 995.4266 1005.6017 1007.9964 1027.4104 1049.4013 1050.6726 1052.4044 1073.7514 1082.9849 1089.3350 1109.0866 1122.0249 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