Gaussian 09 GINC-KIMIK2104 CBGUSER 000156341 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.2424999999997 0 1 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28343.inp" -scrdir="/scratch/" chk=000156341.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156341 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 16 16 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 R53 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 9 10 10 12 8 19 15 21 19 20 8 10 11 30 9 31 13 14 32 12 15 16 33 34 35 36 37 38 17 18 39 18 20 40 23 22 22 24 41 42 43 44 25 26 27 45 28 46 29 47 29 48 49 1.4393 1.4417 1.4434 1.3701 1.4097 1.3729 1.3673 1.3855 1.2236 1.2234 1.5175 1.5366 1.4866 1.096 1.5304 1.1 1.5325 1.5309 1.0958 1.3888 1.3861 1.3834 1.0924 1.097 1.0923 1.0981 1.0954 1.0921 1.3976 1.3948 1.0845 1.4049 1.4717 1.0867 1.4987 1.4769 1.3421 1.477 1.0836 1.0934 1.0924 1.0934 1.3973 1.3972 1.395 1.0868 1.3948 1.0873 1.3948 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 15 8 8 8 10 10 11 3 3 3 7 7 9 1 1 1 8 8 13 1 1 1 2 2 7 7 7 12 2 2 11 9 9 9 33 33 34 9 9 9 36 36 37 4 4 11 12 12 18 15 15 18 16 16 17 3 3 5 6 6 17 4 4 22 20 20 21 19 19 19 42 42 43 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 12 19 21 10 11 30 11 30 30 7 9 31 9 31 31 8 13 14 13 14 14 2 7 32 7 32 32 12 15 15 11 16 16 33 34 35 34 35 35 36 37 38 37 38 38 11 17 17 18 39 39 18 20 20 17 40 40 5 23 23 17 22 22 22 24 24 21 41 41 42 43 44 43 44 44 25 26 26 27 45 45 28 46 46 29 47 47 29 48 48 28 49 49 109.7856 104.4869 116.2606 118.7182 102.031 121.3021 112.5155 99.533 111.995 108.3911 115.0646 113.4141 108.0796 104.9755 105.3095 109.631 105.3075 108.7962 107.8896 114.6753 111.1934 108.7163 111.2441 108.4515 107.2644 109.9889 108.4811 111.3949 109.3 130.6867 119.8669 113.9604 123.6001 122.4353 112.3775 109.8753 113.0204 105.6298 108.1748 107.3826 109.4384 112.1875 113.797 105.2352 105.8306 109.8045 118.5953 122.7641 118.629 118.0703 121.2808 120.6489 120.9928 118.6674 120.3358 119.9742 118.968 121.0542 125.6004 110.3502 124.0494 122.3312 121.371 116.2977 124.1789 113.8427 121.9722 119.3247 116.5397 124.1257 110.5173 109.4552 109.2957 109.8875 107.8655 109.7973 120.1602 120.1799 119.6599 120.1674 122.0803 117.7382 120.1736 121.441 118.384 119.9981 120.0268 119.9743 119.9992 120.0171 119.9837 120.0018 119.9985 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 12 12 12 10 10 19 19 19 8 8 21 21 15 15 10 10 10 11 11 11 30 30 30 8 8 8 11 11 11 30 30 30 8 8 10 10 30 30 3 3 3 7 7 7 31 31 31 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 13 13 13 7 7 15 15 7 7 12 12 2 2 11 11 4 4 11 11 12 12 39 39 15 15 20 20 15 15 18 18 3 3 3 5 5 5 6 6 17 17 4 4 24 24 4 4 22 22 21 21 26 26 21 21 25 25 24 24 45 45 24 24 46 46 25 25 47 47 26 26 48 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 9 9 9 10 10 10 10 10 10 12 12 8 8 8 19 19 15 15 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 13 14 2 7 32 1 7 32 11 16 7 9 31 5 23 11 17 22 24 3 9 31 3 9 31 3 9 31 1 2 32 1 2 32 1 2 32 12 15 12 15 12 15 1 13 14 1 13 14 1 13 14 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 16 2 16 4 17 4 17 18 39 18 39 18 20 18 20 17 40 17 40 16 40 16 40 6 22 6 22 42 43 44 42 43 44 21 41 21 41 20 41 20 41 25 26 25 26 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 49 -17.5466 105.8459 -136.3763 -122.3431 -1.2554 119.1691 104.2589 -15.9238 -137.9875 8.9779 -171.7488 -179.0798 60.0305 -61.738 29.9825 -150.029 -178.526 2.7308 -2.2182 178.6778 -154.6589 -29.2641 86.4445 -45.5253 79.8695 -164.4219 85.1504 -149.4547 -33.7462 19.4149 141.274 -98.4084 -105.646 16.2131 136.5307 139.9691 -98.1718 22.1458 -121.0484 63.4591 -10.593 173.9146 106.5392 -68.9532 156.112 36.5495 -87.2909 29.6908 -89.8716 146.2879 -82.9898 157.4477 33.6072 -65.0582 52.242 172.1602 52.5396 169.8398 -70.242 177.689 -65.0108 54.9074 -40.2937 76.122 -158.4444 -155.2985 -38.8828 86.5508 77.5356 -166.0487 -40.6151 1.6199 -177.6629 177.6794 -1.6034 -1.6282 177.1677 -176.7215 2.0744 -179.1109 0.9122 0.1022 -179.8747 177.6085 -1.6637 -1.1343 179.5936 0.8594 -179.8234 -179.1635 0.1537 -0.3459 -179.6485 178.9141 -0.3885 -179.9014 0.0317 0.8215 -179.2454 36.1368 -85.0213 154.6969 -143.8744 94.9675 -25.3144 -179.6014 -0.7013 0.4648 179.3649 0.6243 -178.1871 179.6583 0.8469 -150.8877 29.0982 29.9861 -150.0281 179.9783 1.3755 -0.0076 -178.6104 -179.9711 0.4504 0.0149 -179.5637 -0.0008 -179.6823 178.6617 -1.0198 -0.0137 -179.9373 179.5776 -0.346 0.002 -179.9291 179.6837 -0.2474 0.0053 179.9363 179.9289 -0.1401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 23005 NPrTT= 119010 LenC2= 19835 LenP2D= 61599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.09D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00244 0.00326 0.00429 0.00515 0.00769 0.00934 0.01293 0.01705 0.01743 0.01807 0.01830 0.01910 0.01957 0.02035 0.02085 0.02094 0.02142 0.02151 0.02153 0.02155 0.02157 0.02158 0.02167 0.02178 0.02222 0.02232 0.02269 0.02570 0.03158 0.03417 0.03904 0.04048 0.04291 0.04507 0.04921 0.05075 0.05395 0.05512 0.05578 0.05649 0.05752 0.05847 0.06078 0.07257 0.07336 0.07611 0.07778 0.08787 0.09083 0.11020 0.12708 0.15304 0.15481 0.15834 0.15890 0.15931 0.15944 0.15991 0.15999 0.16000 0.16001 0.16005 0.16011 0.16014 0.16055 0.16066 0.16148 0.16538 0.16772 0.18444 0.18775 0.20165 0.21999 0.22012 0.22470 0.23268 0.23497 0.23833 0.24542 0.24744 0.24917 0.24973 0.25016 0.25205 0.25419 0.25910 0.27168 0.27951 0.29057 0.29586 0.30105 0.32081 0.32359 0.32962 0.33632 0.33838 0.33968 0.34064 0.34127 0.34184 0.34292 0.34358 0.34427 0.34530 0.34589 0.34602 0.34678 0.34884 0.35073 0.35194 0.35225 0.35274 0.35276 0.35430 0.35467 0.35570 0.36244 0.36430 0.37532 0.38485 0.40158 0.42181 0.42365 0.43396 0.44228 0.45490 0.46166 0.46330 0.46388 0.46538 0.46910 0.47351 0.47709 0.48450 0.49729 0.50890 0.53461 0.55958 0.89395 0.93899 RFO step: Lambda=-7.99599239D-08. 1 2 0.00118989 0.00000062 0.00000070 0.00000059 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 R52 R53 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 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0.00060 0.00057 0.00055 0.00061 0.00076 0.00074 0.00080 0.00127 0.00117 0.00126 0.00122 0.00112 0.00121 0.00118 0.00107 0.00117 0.00017 0.00010 0.00012 0.00004 -0.00029 -0.00016 -0.00023 -0.00010 -0.00004 -0.00007 0.00004 0.00002 0.00021 0.00034 0.00007 0.00020 -0.00007 -0.00006 -0.00005 -0.00004 0.00002 0.00001 -0.00011 -0.00012 -0.00008 -0.00001 0.00004 0.00012 -0.00034 -0.00034 -0.00038 -0.00045 -0.00044 -0.00048 -0.00015 -0.00003 -0.00023 -0.00011 0.00013 0.00001 0.00018 0.00006 -0.00036 -0.00042 -0.00041 -0.00047 -0.00011 -0.00014 -0.00005 -0.00008 0.00009 0.00009 0.00003 0.00003 0.00003 0.00003 0.00005 0.00006 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00004 -0.00003 -0.00006 -0.00004 -0.00007 2.85650 2.69356 2.88468 2.63882 2.78415 2.66603 2.66399 2.66897 2.36273 2.41462 2.96736 2.96721 2.86123 2.08291 2.94854 2.08764 2.90894 2.89583 2.07737 2.66911 2.65360 2.67068 2.08030 2.08491 2.08496 2.08491 2.08538 2.08767 2.69201 2.65326 2.06453 2.68656 2.80324 2.06905 2.85014 2.76990 2.60348 2.79585 2.06323 2.08049 2.08837 2.07890 2.69149 2.68839 2.66036 2.06836 2.66472 2.06343 2.67581 2.06983 2.67051 2.06898 2.07007 1.91430 1.87708 2.03791 2.08275 1.78632 2.05148 1.90705 1.80356 1.95431 1.95189 1.98282 1.91430 1.88999 1.86164 1.89611 1.91857 1.76481 1.92840 1.84527 1.99407 1.96415 1.95202 1.94979 1.89828 1.88031 1.85152 1.82888 2.05506 1.91180 2.30939 2.06068 1.97661 2.15464 2.15171 1.96461 1.90069 1.91969 1.89463 1.88144 1.90177 1.92764 1.93430 1.92035 1.89174 1.89066 1.89820 2.05267 2.12402 2.10632 2.04555 2.10438 2.13318 2.07739 2.09458 2.11105 2.12321 2.11960 2.04019 2.14430 1.92643 2.21235 2.14565 2.13652 2.00093 2.10842 1.96012 2.21465 2.15422 2.03329 2.09552 1.94057 1.90145 1.91543 1.88282 1.93440 1.88786 2.10487 2.10623 2.07208 2.10425 2.10154 2.07738 2.10296 2.08981 2.09040 2.10002 2.08762 2.09553 2.10127 2.08285 2.09906 2.08577 2.09757 2.09984 -0.58996 1.52804 -2.64002 -1.62817 0.40966 2.65541 2.13589 0.06994 -2.11620 -0.02553 3.09427 -1.81649 2.38531 0.29158 0.00719 3.13416 3.08943 -0.03257 0.04720 -3.09095 -2.42746 -0.31626 1.75110 -0.46636 1.64485 -2.57098 1.78166 -2.39032 -0.32297 -0.04506 2.05468 -2.18891 -2.18434 -0.08460 1.95500 1.99537 -2.18808 -0.14847 -1.87886 1.32035 0.07256 -3.01142 2.17768 -0.90630 2.69535 0.62416 -1.62659 0.54095 -1.53024 2.50220 -1.51164 2.70036 0.44960 -1.15339 0.94852 3.03149 0.82248 2.92439 -1.27583 3.07931 -1.10196 0.98100 -1.17529 0.92145 3.02148 -3.08632 -0.98959 1.11045 0.92447 3.02120 -1.16195 -0.03230 3.13105 3.06103 -0.05881 0.00925 3.13146 -3.07081 0.05140 -3.09272 0.03584 0.02492 -3.12970 3.10865 -0.01392 -0.01275 -3.13532 0.01662 3.13673 -3.11172 0.00839 -0.02251 3.13963 3.09987 -0.02117 -3.11210 0.04332 0.04889 -3.07888 0.59038 -1.48236 2.73684 -2.56654 1.64390 -0.42008 3.12544 -0.03489 -0.02990 3.09295 -0.01492 -3.13714 3.12268 0.00047 -3.02659 0.11749 0.11870 -3.02040 -3.13333 0.01528 0.00582 -3.12876 3.13761 -0.00962 -0.00154 3.13442 -0.00443 3.14107 3.13025 -0.00744 -0.00415 3.13246 -3.14011 -0.00349 -0.00131 -3.13865 3.13636 -0.00099 0.00559 -3.14026 -3.13098 0.00636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000011 0.006577 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536556e-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 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 9 10 10 12 8 19 15 21 19 20 8 10 11 30 9 31 13 14 32 12 15 16 33 34 35 36 37 38 17 18 39 18 20 40 23 22 22 24 41 42 43 44 25 26 27 45 28 46 29 47 29 48 49 1.5116 1.4256 1.526 1.3965 1.4733 1.4108 1.4097 1.4124 1.2503 1.2778 1.5702 1.5703 1.5141 1.1022 1.5603 1.1047 1.5393 1.5324 1.0993 1.4124 1.4043 1.4132 1.1009 1.1033 1.1033 1.1033 1.1035 1.1048 1.4246 1.4041 1.0925 1.4217 1.4834 1.0949 1.5082 1.4657 1.3777 1.4795 1.0918 1.101 1.1051 1.1001 1.4243 1.4226 1.4078 1.0945 1.4101 1.0919 1.416 1.0953 1.4132 1.0949 1.0954 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 8 15 8 8 8 10 10 11 3 3 3 7 7 9 1 1 1 8 8 13 1 1 1 2 2 7 7 7 12 2 2 11 9 9 9 33 33 34 9 9 9 36 36 37 4 4 11 12 12 18 15 15 18 16 16 17 3 3 5 6 6 17 4 4 22 20 20 21 19 19 19 42 42 43 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 12 19 21 10 11 30 11 30 30 7 9 31 9 31 31 8 13 14 13 14 14 2 7 32 7 32 32 12 15 15 11 16 16 33 34 35 34 35 35 36 37 38 37 38 38 11 17 17 18 39 39 18 20 20 17 40 40 5 23 23 17 22 22 22 24 24 21 41 41 42 43 44 43 44 44 25 26 26 27 45 45 28 46 46 29 47 47 29 48 48 28 49 49 109.6745 107.5574 116.7576 119.334 102.3477 117.5394 109.2687 103.3293 111.9733 111.8414 113.6202 109.6718 108.289 106.6624 108.6378 109.9255 101.1143 110.4882 105.735 114.2561 112.5256 111.8445 111.7152 108.7562 107.7188 106.0933 104.8086 117.7396 109.538 132.3242 118.0629 113.2436 123.4511 123.2927 112.5663 108.8971 109.9917 108.5564 107.7982 108.962 110.4538 110.822 110.0215 108.3919 108.3254 108.7605 117.6109 121.6978 120.6815 117.1973 120.5745 122.2239 119.0283 120.0087 120.9539 121.6505 121.4453 116.8934 122.8563 110.3813 126.7565 122.9359 122.4124 114.6468 120.8026 112.3043 126.8927 123.428 116.4971 120.0661 111.1866 108.9482 109.7449 107.8757 110.8352 108.1633 120.6018 120.675 118.723 120.5631 120.4109 119.0248 120.4901 119.7342 119.7749 120.3228 119.6121 120.0647 120.3938 119.3371 120.2685 119.5059 120.1819 120.3118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 12 12 12 10 10 19 19 19 8 8 21 21 15 15 10 10 10 11 11 11 30 30 30 8 8 8 11 11 11 30 30 30 8 8 10 10 30 30 3 3 3 7 7 7 31 31 31 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 13 13 13 7 7 15 15 7 7 12 12 2 2 11 11 4 4 11 11 12 12 39 39 15 15 20 20 15 15 18 18 3 3 3 5 5 5 6 6 17 17 4 4 24 24 4 4 22 22 21 21 26 26 21 21 25 25 24 24 45 45 24 24 46 46 25 25 47 47 26 26 48 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 9 9 9 10 10 10 10 10 10 12 12 8 8 8 19 19 15 15 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 13 14 2 7 32 1 7 32 11 16 7 9 31 5 23 11 17 22 24 3 9 31 3 9 31 3 9 31 1 2 32 1 2 32 1 2 32 12 15 12 15 12 15 1 13 14 1 13 14 1 13 14 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 16 2 16 4 17 4 17 18 39 18 39 18 20 18 20 17 40 17 40 16 40 16 40 6 22 6 22 42 43 44 42 43 44 21 41 21 41 20 41 20 41 25 26 25 26 27 45 27 45 28 46 28 46 29 47 29 47 29 48 29 48 28 49 28 49 27 49 27 -33.8233 87.532 -151.2728 -93.2918 23.4742 152.1222 122.3449 3.9778 -121.287 -1.4377 177.3094 -103.995 136.751 16.7952 0.3998 179.5678 177.0288 -1.8407 2.6922 -177.1079 -139.1065 -18.149 100.2995 -26.7534 94.2041 -147.3475 102.0584 -136.9841 -18.5356 -2.5657 117.7425 -125.3673 -125.132 -4.8239 112.0663 114.345 -125.3469 -8.4567 -107.6543 75.6433 4.1472 -172.5552 124.76 -51.9424 154.4742 35.8042 -93.1504 31.028 -87.642 143.4034 -86.5741 154.7559 25.8013 -66.1164 54.3155 173.657 47.0918 167.5237 -73.1348 176.3878 -63.1802 56.1613 -67.4119 52.7281 173.0461 -176.9031 -56.7631 63.5549 52.9006 173.0406 -66.6414 -1.8602 179.3904 175.3773 -3.372 0.547 179.4286 -175.9309 2.9506 -177.1974 2.0576 1.4253 -179.3198 178.1003 -0.8166 -0.7349 -179.6518 0.9563 179.7249 -178.2854 0.4831 -1.2907 179.8873 177.6157 -1.2063 -178.3056 2.4821 2.7987 -176.4136 33.846 -84.9136 156.831 -147.0263 94.2141 -24.0414 179.0831 -1.9974 -1.7001 177.2195 -0.8627 -179.7454 178.9061 0.0234 -173.3903 6.7561 6.8244 -173.0292 -179.5202 0.8831 0.3362 -179.2605 179.7662 -0.5566 -0.0901 179.5871 -0.2554 179.9683 179.3467 -0.4296 -0.2383 179.4761 -179.9153 -0.201 -0.0755 -179.8339 179.6998 -0.0586 0.3216 -179.9203 -179.39 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 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372.2424999999997 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.443536 0.000000 3.653686 4.326453 0.000000 5.418840 4.747848 3.174012 0.000000 5.029295 6.042156 2.338272 3.695993 0.000000 8.204148 6.479309 6.454293 4.185912 7.662047 0.000000 2.436727 2.474481 2.547523 3.079825 3.684487 6.326838 0.000000 2.372465 3.467137 1.473277 3.636086 2.765157 7.085495 1.570205 0.000000 1.511565 3.242389 2.480462 4.969587 4.080498 7.891744 2.510976 1.560286 0.000000 1.425580 1.526030 3.679277 4.531598 5.001429 7.208490 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4.048535 4.939409 0.000000 7.574560 7.132929 4.788092 2.402005 4.267256 4.961141 5.243082 5.504624 6.971304 6.774279 4.802413 6.081846 7.311585 7.925792 3.720634 6.514077 4.321281 5.737646 4.149923 3.903314 1.479452 2.556183 4.040479 0.000000 8.974854 8.470594 6.034580 3.728727 5.415225 5.311187 6.655849 6.868985 8.313801 8.181153 6.131313 7.350201 8.566564 9.232302 4.943963 7.629858 5.278929 6.689740 5.289526 4.502248 2.522446 3.037266 4.877166 1.424283 0.000000 7.146457 7.107213 4.489745 2.746571 3.352766 6.178169 4.906800 5.016766 6.560214 6.453648 4.891662 6.275967 7.173954 7.326148 4.148176 6.983175 5.101425 6.456710 3.633482 5.018560 2.521943 3.818699 3.876833 1.422637 2.449489 0.000000 9.848256 9.576554 6.850145 4.857962 5.783074 6.704517 7.574113 7.659533 9.150024 9.126338 7.252917 8.541354 9.533801 9.910008 6.170341 8.930107 6.633740 8.051385 5.884261 5.907890 3.814351 4.442920 5.467841 2.459605 1.407808 2.824050 0.000000 8.221180 8.399289 5.539802 4.155131 3.921959 7.410525 6.099442 6.058030 7.595594 7.621450 6.244188 7.640466 8.307426 8.166935 5.556226 8.387531 6.495501 7.861227 4.456457 6.311091 3.815315 5.010000 4.596679 2.459270 2.822790 1.410106 2.444001 0.000000 9.519925 9.552507 6.644476 5.035945 5.149781 7.643866 7.342905 7.315657 8.838650 8.887447 7.308578 8.675609 9.425416 9.436241 6.433636 9.271837 7.161607 8.572733 5.534396 6.692846 4.326371 5.269065 5.350882 2.846933 2.449443 2.449873 1.415979 1.413179 0.000000 3.156494 3.273563 3.140589 3.053163 3.550327 6.644513 1.102226 2.196069 3.355885 2.230677 2.179258 3.180379 4.362333 4.412062 3.008345 4.472007 4.339743 4.909804 3.674430 5.449472 4.393878 5.373712 4.974802 4.929030 6.349311 4.402957 7.151834 5.503313 6.798506 0.000000 2.838870 4.297588 2.100590 4.099260 2.279973 7.894384 2.189683 1.104732 2.197679 3.020979 3.485183 4.430669 3.505099 2.608630 4.282135 5.758647 5.641074 6.238588 2.486900 6.683695 5.370238 6.475079 3.967364 5.637385 6.989521 4.880951 7.601246 5.727080 7.058872 2.311574 0.000000 2.048087 2.096373 4.623743 5.156141 5.619617 7.844643 2.298086 3.297355 3.302413 1.099305 3.178718 3.055697 4.210194 4.302862 4.502746 4.329551 5.462144 5.369642 5.602025 6.851239 6.521831 7.219859 6.904258 7.301439 8.712365 6.892511 9.604081 7.995889 9.293543 2.499195 3.603671 0.000000 2.842028 2.742031 2.880643 4.650989 5.156190 6.405478 3.065227 2.803996 2.209531 3.021114 2.894939 2.684519 1.100854 3.514784 3.772364 3.404278 4.322732 4.138952 4.279673 5.596782 5.814294 6.187118 4.879323 6.845125 8.078309 6.890750 9.155753 8.129586 9.185904 4.162298 3.865705 4.092734 0.000000 2.693386 3.564164 3.909255 6.257145 5.947878 8.173129 4.125680 3.528808 2.164920 3.587670 4.427240 4.092448 1.103292 2.803274 5.474854 4.864293 6.093364 5.800663 5.224045 7.385934 7.480363 7.945715 5.926553 8.390462 9.650537 8.250859 10.632185 9.382727 10.518606 5.157293 4.335455 4.492319 1.789462 0.000000 3.461099 4.332906 2.681477 5.399785 4.760979 7.542897 3.983393 2.963748 2.179028 4.144200 4.200182 4.362188 1.103321 2.763982 4.907338 5.131443 5.608994 5.680862 3.848152 6.686343 6.482085 7.016999 4.297828 7.250707 8.415850 7.135426 9.330139 8.195333 9.238249 4.962801 3.768499 5.190537 1.780931 1.796013 0.000000 2.729295 4.918753 4.266997 7.088407 5.441522 9.960726 4.589614 3.528446 2.178803 4.110476 5.582674 5.676219 2.744447 1.103287 6.709782 6.807814 7.710071 7.724206 5.175017 8.970373 8.387919 9.195371 6.184464 8.939174 10.245388 8.394785 10.964710 9.262205 10.523889 5.280663 3.673186 4.713830 3.787759 2.552298 3.018085 0.000000 2.610261 4.980293 3.807879 6.396800 4.286042 9.836542 3.899787 2.806091 2.183653 3.731179 5.213659 5.653193 3.502641 1.103535 6.294370 6.971747 7.513797 7.779275 4.403936 8.713160 7.703986 8.707450 5.680527 8.039198 9.368520 7.274134 9.946722 8.009079 9.338930 4.258609 2.433435 4.154069 4.365428 3.770948 3.807440 1.789782 0.000000 3.402572 5.415042 3.139476 6.221623 3.990043 9.391308 4.314744 2.848549 2.174409 4.474346 5.293957 5.790578 2.847856 1.104762 6.151985 6.942695 7.255272 7.575584 3.718657 8.328938 7.398147 8.313501 4.646196 7.751713 8.975762 7.149820 9.583243 7.901371 9.103077 4.903937 2.819164 5.224624 3.832478 3.259349 2.621261 1.790027 1.795125 0.000000 5.060283 2.748172 5.826953 5.350429 7.781414 5.006139 4.568010 5.558596 5.458725 4.210686 3.468462 2.182067 4.855630 6.931264 3.942359 1.092498 3.467257 2.191073 7.042721 4.716605 6.193117 5.938620 7.555708 7.598652 8.693293 8.069916 10.005775 9.472469 10.361618 5.319738 6.553470 4.710122 3.853056 5.044945 5.609804 7.136638 7.488177 7.503520 0.000000 6.741853 4.643427 6.098101 4.622058 7.825954 2.563353 5.416948 6.345142 6.729673 5.769529 3.925138 3.416327 6.087949 8.239794 3.426425 2.184983 2.151292 1.094898 6.988599 2.696261 4.887616 4.138073 7.088260 6.364339 7.151773 7.235522 8.547418 8.619485 9.208017 5.989142 7.315622 6.374085 4.992917 6.604741 6.502253 8.672673 8.822686 8.548674 2.557831 0.000000 8.638581 7.465761 6.122577 3.415965 6.528148 2.639958 6.389693 6.930639 8.125876 7.685265 5.303640 6.130941 7.992262 9.357615 3.900996 5.920763 3.466526 4.692264 5.977826 2.183668 2.144145 1.091815 5.556090 2.822927 2.755781 4.223436 4.111587 5.209571 5.172687 6.388110 7.445129 8.288467 7.211391 8.968719 7.967147 10.215271 9.709416 9.259004 6.866789 4.841980 0.000000 6.008173 6.524587 2.509055 4.252183 3.290606 6.675201 4.972898 3.956175 4.636938 6.127608 4.920419 5.869676 4.421619 5.101196 4.665701 6.487890 5.394684 6.246384 2.164961 5.736329 4.678862 5.359766 1.100954 4.906254 5.700203 4.901225 6.383971 5.680535 6.381302 5.473173 4.341402 7.111294 4.461362 5.411118 3.674066 5.892111 5.711014 4.417421 7.366873 6.977809 5.993681 0.000000 6.454420 6.585873 2.856272 3.038388 3.014898 5.677194 4.772267 4.197215 5.327563 6.195251 4.524998 5.701245 5.343939 6.042038 3.863654 6.257595 4.597836 5.751839 2.139739 4.651192 3.118886 3.927809 1.105125 3.158172 3.922318 3.320648 4.666965 4.172410 4.780929 5.004282 4.502998 7.064228 5.127403 6.425932 4.881547 6.968460 6.455705 5.550111 7.268696 6.466508 4.477173 1.783348 0.000000 6.857073 7.564953 3.310780 4.497143 2.662320 7.461750 5.561405 4.563736 5.570120 6.903117 5.736583 6.926012 5.777928 5.829475 5.368044 7.675135 6.271339 7.356233 2.146172 6.428385 4.709275 5.654959 1.100110 4.371582 5.010631 4.042277 5.326316 4.425290 5.065027 5.725899 4.542274 7.741352 5.894914 6.802147 5.139885 6.768110 6.147763 5.095764 8.648252 8.131520 6.139248 1.812159 1.785920 0.000000 9.494086 8.764750 6.561332 4.125878 6.251936 4.722978 7.180780 7.464221 8.834727 8.656467 6.447032 7.543495 8.921036 9.844141 5.140424 7.621647 5.176821 6.533201 5.957133 4.138998 2.751325 2.732003 5.397063 2.191993 1.094533 3.448036 2.162216 3.917160 3.433912 6.979030 7.715524 9.227837 8.333703 9.982316 8.758211 10.812811 10.070675 9.593350 8.643322 6.835226 2.092819 6.074240 4.348793 5.613879 0.000000 6.132446 6.237279 3.752483 2.374143 2.628381 6.316261 3.937039 4.060935 5.619735 5.463670 4.141421 5.543769 6.364413 6.380450 3.667916 6.412945 4.837543 6.089874 3.029728 5.075635 2.738267 4.111922 3.679577 2.181083 3.441382 1.091929 3.915963 2.170244 3.436486 3.376099 3.867808 5.875149 6.142279 7.414689 6.420051 7.449429 6.274568 6.294711 7.479587 6.978682 4.745486 4.670263 3.337343 3.991657 4.356381 0.000000 10.911693 10.580451 7.846827 5.839389 6.807591 7.198580 8.634382 8.714050 10.186659 10.183824 8.245608 9.498815 10.508801 10.943110 7.101223 9.798259 7.431774 8.833974 6.870854 6.551406 4.689967 5.098968 6.319110 3.448603 2.169216 3.919351 1.095310 3.438367 2.181437 8.231149 8.673632 10.670734 10.107915 11.607243 10.262273 11.991073 11.003122 10.578299 10.859231 9.236977 4.561007 7.176538 5.497014 6.108085 2.480099 5.011266 0.000000 8.165946 8.615238 5.711564 4.773978 3.763976 8.336355 6.214937 6.065250 7.574749 7.668579 6.611401 8.013906 8.450436 7.975426 6.129015 8.900217 7.207353 8.519790 4.570140 7.185890 4.688182 5.958285 4.926618 3.445868 3.917595 2.167936 3.439742 1.094860 2.180727 5.531498 5.544133 7.965790 8.397493 9.493522 8.356347 9.078624 7.687400 7.713272 9.967805 9.351456 6.243539 6.027284 4.731310 4.649855 5.011958 2.488787 4.348566 0.000000 10.380508 10.540994 7.525816 6.100838 5.834556 8.703714 8.271308 8.171832 9.685481 9.800561 8.331784 9.711824 10.333241 10.171615 7.504228 10.346047 8.255765 9.665544 6.333270 7.777153 5.421803 6.344117 6.138825 3.942366 3.441465 3.442937 2.182797 2.181664 1.095433 7.680119 7.816633 10.169689 10.155925 11.421485 10.113237 11.267180 10.011859 9.795744 11.435938 10.302666 6.188707 7.172467 5.668445 5.699987 4.335194 4.341243 2.515430 2.517925 0.000000 0.2447346 0.1388904 0.1000828 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= 321 321 321 321 321 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23005 NPrTT= 119010 LenC2= 19669 LenP2D= 60856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.18D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 321 321 321 321 321 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1337.52950874834 -1336.94899008384 0.580518664498 -1337.53483651157 -0.585846427734 -1337.98235548651 -0.447518974937 -1338.01375405249 -0.031398565986 -1338.06008087556 -0.046326823068 -1338.06332823016 -0.003247354595 -1338.06394323349 -0.000615003337 -1338.06397108851 -0.000027855020 -1338.06397692607 -0.000005837554 -1338.06410804038 -0.000131114309 -1338.06410812416 -0.000000083782 -1338.06410820215 -0.000000077996 -1338.06410938352 -0.000001181364 -1338.06410952161 -0.000000138094 -1338.06410952695 -0.000000005335 -1338.06410952775 -0.000000000802 -1338.06410952792 -0.000000000167 -1338.06410952793 -0.000000000009 -1338.06410953 19 1.333921023788e+03 -8.840498535048e+03 3.310007295836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908568. IVT= 349968 IEndB= 349968 NGot= 2818572288 MDV= 1326795901 LenX= 1326795901 LenY= 1326686560 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.20294755e-01 -1.32644088e+00 -3.87998796e-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 49 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018399127 0.009168771 -0.011114176 -0.014742391 0.000048904 -0.005092217 0.017627760 0.021594020 0.010379221 0.012311547 -0.012571229 -0.005996846 -0.014460727 -0.031244500 -0.017589938 0.010099980 0.070047773 0.029663886 0.005653554 0.009642949 -0.003984242 -0.013736602 -0.004381143 -0.028238128 0.004905627 -0.026783776 0.032115882 -0.018990078 -0.027070621 -0.029531739 0.010745994 -0.009463642 0.002752224 0.008626596 0.013828027 0.008513380 0.000908188 0.008332785 0.004442563 -0.021575624 -0.004819573 0.001275507 -0.017624822 0.006937335 -0.002382427 -0.005683705 0.019602795 0.006346270 0.015041996 0.010013705 0.006765077 -0.008694805 0.000787760 -0.001778708 0.027551975 0.005973379 0.022329946 0.004756232 -0.047886152 -0.017433518 0.024479809 -0.025746166 -0.006691927 -0.021709743 0.028341749 0.009276863 0.000212842 0.001450416 0.005920844 -0.019970544 0.008319642 -0.000374276 0.009981184 0.002997410 0.010780391 -0.006478859 -0.008441021 -0.011625526 0.006815856 0.001582308 0.005650447 -0.001141160 -0.005744461 -0.007309516 0.010383144 -0.009895120 -0.002613362 0.000935521 -0.005090327 -0.005345690 -0.005019910 -0.007664398 -0.001551073 -0.008735587 0.004712682 -0.002717650 0.004725776 0.007024268 -0.001738568 -0.005645815 -0.003417628 0.000072665 0.004679001 -0.004231556 0.002713651 -0.006158596 0.004525637 0.002789365 0.004198691 -0.003034588 -0.003510913 0.004264028 -0.001482037 -0.000245757 -0.005807436 0.002078628 -0.000007074 0.006570784 0.003205173 0.002571379 0.004984260 -0.001108086 -0.000435946 0.003422512 0.006280900 -0.000068483 0.008480954 0.000890584 0.000247470 0.002156250 -0.006632068 0.001094230 -0.003228359 0.004806638 0.003591342 -0.005782400 0.002652241 -0.000080982 0.004705443 0.000243396 0.004034337 -0.000524056 -0.003896606 -0.004951723 0.004884843 -0.004485179 -0.000916535 0.070047773 0.013216975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1338.12004656247 -1338.12009285573 -0.000046293258 -1338.12009250067 0.000000355063 -1338.12009310847 -0.000000607797 -1338.12009315526 -0.000000046790 -1338.12009316903 -0.000000013776 -1338.12009316990 -0.000000000865 -1338.12009316989 0.000000000011 -1338.12009316989 -0.000000000007 -1338.12009317 9 1.331807661829e+03 -8.756029257465e+03 3.269297996320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908568. IVT= 349968 IEndB= 349968 NGot= 2818572288 MDV= 1326795901 LenX= 1326795901 LenY= 1326686560 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846023 -18.822495 -18.806737 -18.792436 -18.777825 -18.734132 -10.047392 -10.022747 -10.003414 -9.998203 -9.983491 -9.982703 -9.982280 -9.981916 -9.951254 -9.942071 -9.937442 -9.928013 -9.926840 -9.924993 -9.924273 -9.923776 -9.922933 -9.920754 -9.920393 -9.919648 -9.917777 -9.899626 -9.892589 -1.028703 -1.024586 -1.006073 -0.959654 -0.948187 -0.927050 -0.809591 -0.796561 -0.762388 -0.750737 -0.740388 -0.717577 -0.703958 -0.692728 -0.686999 -0.681559 -0.639315 -0.635970 -0.616692 -0.601161 -0.580325 -0.563828 -0.558527 -0.546220 -0.532877 -0.510045 -0.506678 -0.493154 -0.484073 -0.479350 -0.469460 -0.457048 -0.449558 -0.436666 -0.435195 -0.425522 -0.421931 -0.419270 -0.414491 -0.411075 -0.403245 -0.397978 -0.391453 -0.389787 -0.383056 -0.375902 -0.372240 -0.369011 -0.364113 -0.355533 -0.354925 -0.351980 -0.349699 -0.345659 -0.342422 -0.338637 -0.331936 -0.327135 -0.323732 -0.318306 -0.315581 -0.307763 -0.304067 -0.299095 -0.298037 -0.269816 -0.267941 -0.248429 -0.247227 -0.242419 -0.233207 -0.215531 -0.210859 -0.194518 -0.105962 -0.066535 -0.063191 -0.054352 -0.050893 -0.019056 0.012579 0.029286 0.033107 0.038674 0.063483 0.073441 0.079221 0.079930 0.090214 0.091667 0.098820 0.100416 0.108230 0.113973 0.115414 0.119120 0.121024 0.123692 0.127682 0.130021 0.133066 0.138811 0.142028 0.145067 0.147961 0.154218 0.160214 0.161415 0.164079 0.170325 0.176379 0.182367 0.184676 0.187861 0.191548 0.193045 0.200406 0.204411 0.206767 0.209934 0.218061 0.220318 0.226580 0.227962 0.235080 0.239002 0.253403 0.256839 0.260814 0.263362 0.265387 0.274647 0.277105 0.281784 0.283776 0.287496 0.296481 0.297434 0.299146 0.311674 0.313041 0.320861 0.322646 0.326002 0.330490 0.332645 0.336491 0.340234 0.349592 0.350968 0.351479 0.357168 0.358562 0.364401 0.368903 0.369440 0.377344 0.379039 0.380073 0.385183 0.392994 0.395244 0.399865 0.405291 0.412688 0.416750 0.422911 0.424514 0.428170 0.439405 0.440047 0.448065 0.450730 0.462633 0.466015 0.469443 0.476221 0.479371 0.491356 0.495712 0.500141 0.507203 0.522130 0.532858 0.537279 0.563385 0.566416 0.574633 0.577235 0.583919 0.597733 0.604451 0.608454 0.614859 0.626215 0.635720 0.644732 0.654604 0.660969 0.673481 0.691301 0.693890 0.712349 0.715810 0.758030 0.765873 0.781470 0.792492 0.796389 0.808275 0.810590 0.816736 0.843410 0.852767 0.860637 0.877311 0.885671 0.889097 0.896726 0.909220 0.916205 0.926973 0.942613 0.947515 0.952480 0.956724 0.962752 0.966751 0.973002 0.984176 0.994867 1.006038 1.017919 1.030098 1.038423 1.045849 1.063886 1.072305 1.083187 1.084932 1.090659 1.119443 1.126306 1.132712 1.137625 1.142023 1.156416 1.162246 1.181206 1.192264 1.200633 1.207722 1.224424 1.245158 1.255011 1.270920 1.272550 1.314390 1.339296 1.349341 1.364323 1.382599 1.429418 1.458601 1.482657 1.512592 1.666046 1.693412 1.730732 1.780719 1.807696 1.878650 22.260205 22.371741 22.397718 22.451382 22.475648 22.514654 22.526386 22.542546 22.565138 22.592809 22.596688 22.602431 22.606815 22.635351 22.648942 22.662503 22.671030 22.678033 22.697209 22.729478 22.742995 22.770454 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27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13244 0.85924 0.95207 0.91703 1.17705 1.11955 1.10696 0.37928 0.29272 0.28241 1.13244 0.85918 0.95486 0.91510 1.12925 1.05590 1.21527 0.32248 0.25397 0.38932 1.13241 0.85925 0.95005 0.91351 1.05053 1.21224 1.15295 0.23156 0.40204 0.36023 1.13228 0.85936 0.94220 0.91387 0.98769 1.20684 1.25110 0.17601 0.39252 0.44603 1.13253 0.85916 0.97449 0.86502 1.21832 1.05451 1.10553 0.42385 0.33699 0.28114 1.13254 0.85916 0.97404 0.86742 1.32639 1.03685 1.00005 0.45385 0.25614 0.34170 1.17428 0.81394 0.72136 0.63825 0.87248 0.86639 0.90677 0.14399 0.00191 0.21368 1.17445 0.81389 0.73984 0.63889 0.82175 0.93815 0.78539 0.02185 0.13881 0.04994 1.17456 0.81382 0.74994 0.48879 0.81016 0.88021 0.78979 0.03159 -0.01841 -0.03221 1.17461 0.81386 0.76139 0.57440 0.84848 0.69550 0.92054 0.09252 0.07701 0.16320 1.17422 0.81383 0.74221 0.39505 0.91193 0.87847 0.85556 -0.04722 -0.06714 0.17750 1.17445 0.81376 0.77460 0.36906 0.80326 0.92704 0.80958 0.06557 -0.07386 0.14112 1.17421 0.81425 0.72541 0.70094 0.93281 0.91856 0.87311 0.21924 0.19913 0.14175 1.17422 0.81424 0.72592 0.70680 0.92732 0.86203 0.93363 0.21764 0.13789 0.23149 1.17440 0.81357 0.76553 0.40298 0.81709 0.87474 0.85095 0.03849 0.07132 0.14900 1.17431 0.81410 0.74535 0.55792 0.94189 0.88615 0.81190 0.13541 0.10352 0.21056 1.17426 0.81381 0.74594 0.46255 0.92408 0.88157 0.83287 -0.06457 -0.17975 0.16681 1.17439 0.81398 0.75375 0.59260 0.90457 0.92841 0.77277 0.07448 0.17664 0.20112 1.17471 0.81395 0.81609 0.22440 0.78894 0.74212 0.88409 0.07430 0.11775 0.04100 1.17451 0.81382 0.77969 0.32403 0.92076 0.84226 0.74732 0.05257 0.09352 0.16028 1.17450 0.81363 0.77679 0.35925 0.75963 0.93183 0.81939 -0.07989 -0.00287 0.17262 1.17428 0.81395 0.74249 0.57484 0.94375 0.88671 0.81815 0.18771 0.06160 0.22508 1.17415 0.81430 0.72615 0.72957 0.92138 0.94942 0.88046 0.18806 0.22088 0.16232 1.17433 0.81383 0.75083 0.46698 0.90492 0.88153 0.82821 -0.17601 -0.06310 0.11591 1.17437 0.81400 0.75148 0.56368 0.90744 0.89900 0.80766 0.06093 0.17530 0.22320 1.17438 0.81394 0.75408 0.56487 0.95909 0.86644 0.78572 0.16240 0.07360 0.19428 1.17441 0.81410 0.75395 0.53604 0.93558 0.87391 0.79721 0.15116 0.02757 0.17626 1.17441 0.81410 0.75532 0.53621 0.90982 0.89779 0.79879 -0.04453 0.17258 0.21726 1.17443 0.81413 0.75743 0.54049 0.92609 0.88320 0.78715 0.06656 0.11316 0.17931 0.51205 0.19800 0.51024 0.19924 0.51688 0.22766 0.51263 0.23631 0.50789 0.25864 0.50746 0.27320 0.50863 0.25604 0.50911 0.25921 0.50786 0.27444 0.51026 0.22742 0.50821 0.20451 0.50963 0.24044 0.50457 0.24693 0.50141 0.22736 0.50423 0.24796 0.51744 0.25121 0.51243 0.21281 0.51536 0.25154 0.51479 0.24421 0.51512 0.24954 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 49 O O 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 C C H H H H H H H H H H H H H H H H H H H H -0.218753 -0.227767 -0.264778 -0.307908 -0.251544 -0.248157 -0.353061 -0.122957 0.311750 -0.121510 0.165589 0.195422 -0.699413 -0.731191 0.041933 -0.381098 0.242439 -0.392715 0.322651 0.091247 0.275123 -0.428573 -0.766695 0.302561 -0.377051 -0.348790 -0.240184 -0.231765 -0.241948 0.289951 0.290523 0.255459 0.251063 0.233474 0.219340 0.235335 0.231673 0.217694 0.262320 0.287281 0.249932 0.248500 0.271233 0.247804 0.231355 0.274759 0.233097 0.241003 0.235345 0.00000 4.78539204e-01 -1.82605225e+00 -1.11070701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2163 -4.6414 -0.2823 4.8064 -156.9632 -183.7107 -164.4661 -7.1951 -3.1619 -8.7967 11.4168 -15.3307 3.9139 -7.1951 -3.1619 -8.7967 160.6577 -44.6428 -37.7032 -61.3891 -21.9156 16.6111 -26.9819 -22.8865 -31.8175 -1.1755 -8267.1651 -5028.0086 -1057.8400 -198.3985 -31.4846 -344.4171 -328.6844 128.8837 -194.8799 -2102.9030 -1669.6773 -980.0321 -2.2677 -110.0866 -66.2005 0 -1338.1200932 9.996E-9 2.48E-5 8.4881271,-11.398031,2.9099039,-5.3493588,-2.3508317,-6.5401451 C01 [X(C23H20O6)] 0.4785392 -1.8260523 -0.1110707 @ 0.000024430 0.000031950 -0.000046742 0.000008455 0.000142936 0.000071301 0.000024992 0.000013886 -0.000006080 0.000019341 0.000010986 0.000004898 0.000009149 0.000009350 0.000008977 -0.000008378 -0.000025644 -0.000022478 -0.000008982 0.000032878 -0.000002904 -0.000034767 -0.000016516 0.000026692 0.000012506 -0.000015526 0.000022621 0.000010960 -0.000192761 -0.000035868 0.000023014 0.000001068 0.000010782 -0.000062876 -0.000037995 -0.000045343 0.000004226 -0.000009752 0.000005639 0.000000216 0.000006392 0.000011164 -0.000019932 0.000015137 -0.000013696 0.000013738 0.000010096 0.000004586 -0.000000485 -0.000020442 -0.000008291 -0.000008006 0.000003770 -0.000005903 -0.000002041 -0.000018821 0.000007564 0.000003899 0.000037316 0.000023423 -0.000026362 0.000003731 0.000000134 0.000001877 -0.000004798 -0.000014366 -0.000001271 0.000009658 0.000007576 0.000014611 -0.000009878 0.000000307 -0.000002519 -0.000001251 -0.000007419 -0.000001466 0.000004583 0.000000839 -0.000004118 0.000007683 0.000001884 0.000001080 -0.000001378 -0.000000932 0.000000490 0.000000690 -0.000002709 0.000006816 -0.000001184 0.000001888 -0.000004328 0.000002309 -0.000005615 -0.000002137 0.000010636 0.000006463 -0.000009211 -0.000006231 0.000001600 0.000006940 0.000001690 0.000007671 0.000005996 -0.000000815 -0.000000913 0.000000474 0.000004249 -0.000002510 0.000001143 -0.000007809 0.000009314 -0.000005378 -0.000001825 0.000001745 -0.000003149 -0.000002440 -0.000004277 -0.000004542 0.000000346 -0.000005436 -0.000004642 0.000007766 -0.000008651 0.000005471 0.000002539 -0.000000411 0.000003688 -0.000000633 -0.000000828 -0.000000171 0.000000366 0.000006043 0.000002201 -0.000002896 -0.000005231 0.000007026 -0.000001770 0.000000281 -0.000000453 0.000004807 -0.000000983 0.000002195 0.000001074 0.000002963 0.000000281 0.000002471 0.000001228 372.2424999999997 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000156341 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 372.2424999999997 0 1 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8418.inp" -scrdir="/scratch/" chk=000156341-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 000156341 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 16 16 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000357 0.000058 0.088736 0.020967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.665027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2816.8034923018 330 776 330 103 103 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 49 49 49 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 0 372.2424999999997 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.443536 0.000000 3.653687 4.326452 0.000000 5.418841 4.747848 3.174013 0.000000 5.029295 6.042155 2.338272 3.695994 0.000000 8.204148 6.479309 6.454293 4.185912 7.662047 0.000000 2.436726 2.474480 2.547524 3.079825 3.684487 6.326839 0.000000 2.372465 3.467137 1.473278 3.636087 2.765158 7.085495 1.570204 0.000000 1.511565 3.242389 2.480462 4.969587 4.080498 7.891744 2.510975 1.560285 0.000000 1.425580 1.526029 3.679277 4.531599 5.001429 7.208490 1.570279 2.446599 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6.942695 7.255272 7.575584 3.718656 8.328938 7.398147 8.313501 4.646195 7.751713 8.975761 7.149819 9.583242 7.901370 9.103077 4.903937 2.819163 5.224623 3.832477 3.259350 2.621261 1.790027 1.795125 0.000000 5.060283 2.748173 5.826953 5.350429 7.781414 5.006139 4.568011 5.558596 5.458725 4.210686 3.468462 2.182067 4.855630 6.931265 3.942359 1.092497 3.467257 2.191073 7.042721 4.716605 6.193117 5.938620 7.555708 7.598651 8.693293 8.069915 10.005775 9.472469 10.361618 5.319739 6.553470 4.710122 3.853057 5.044945 5.609804 7.136639 7.488178 7.503520 0.000000 6.741854 4.643427 6.098101 4.622058 7.825954 2.563353 5.416948 6.345142 6.729673 5.769529 3.925138 3.416328 6.087949 8.239794 3.426425 2.184983 2.151293 1.094898 6.988600 2.696261 4.887617 4.138073 7.088261 6.364339 7.151773 7.235522 8.547417 8.619485 9.208017 5.989143 7.315622 6.374085 4.992917 6.604741 6.502253 8.672674 8.822687 8.548674 2.557831 0.000000 8.638582 7.465761 6.122577 3.415965 6.528148 2.639959 6.389694 6.930640 8.125876 7.685266 5.303640 6.130941 7.992262 9.357615 3.900996 5.920763 3.466526 4.692264 5.977826 2.183669 2.144144 1.091815 5.556090 2.822927 2.755781 4.223435 4.111586 5.209571 5.172686 6.388110 7.445129 8.288466 7.211391 8.968719 7.967148 10.215271 9.709416 9.259003 6.866789 4.841980 0.000000 6.008173 6.524586 2.509055 4.252183 3.290607 6.675201 4.972898 3.956175 4.636938 6.127608 4.920419 5.869676 4.421619 5.101195 4.665700 6.487890 5.394684 6.246384 2.164961 5.736329 4.678862 5.359766 1.100954 4.906255 5.700203 4.901225 6.383971 5.680535 6.381302 5.473173 4.341402 7.111293 4.461362 5.411117 3.674066 5.892111 5.711014 4.417421 7.366874 6.977809 5.993681 0.000000 6.454420 6.585873 2.856272 3.038388 3.014898 5.677194 4.772268 4.197215 5.327563 6.195252 4.524998 5.701245 5.343939 6.042038 3.863654 6.257596 4.597836 5.751839 2.139740 4.651192 3.118886 3.927810 1.105125 3.158173 3.922318 3.320648 4.666965 4.172410 4.780929 5.004282 4.502998 7.064228 5.127403 6.425932 4.881548 6.968460 6.455705 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4.837543 6.089874 3.029727 5.075635 2.738267 4.111923 3.679576 2.181084 3.441382 1.091929 3.915963 2.170243 3.436486 3.376099 3.867807 5.875149 6.142278 7.414688 6.420051 7.449429 6.274567 6.294710 7.479587 6.978682 4.745486 4.670262 3.337343 3.991656 4.356381 0.000000 10.911693 10.580451 7.846827 5.839389 6.807591 7.198580 8.634383 8.714050 10.186658 10.183825 8.245609 9.498816 10.508801 10.943111 7.101224 9.798260 7.431774 8.833974 6.870854 6.551407 4.689967 5.098969 6.319110 3.448603 2.169217 3.919352 1.095310 3.438368 2.181437 8.231149 8.673632 10.670734 10.107915 11.607243 10.262274 11.991073 11.003122 10.578299 10.859231 9.236977 4.561007 7.176538 5.497014 6.108085 2.480099 5.011266 0.000000 8.165946 8.615238 5.711564 4.773978 3.763976 8.336355 6.214937 6.065251 7.574749 7.668580 6.611401 8.013907 8.450436 7.975426 6.129015 8.900217 7.207353 8.519789 4.570139 7.185891 4.688183 5.958286 4.926618 3.445869 3.917595 2.167937 3.439743 1.094860 2.180727 5.531498 5.544133 7.965790 8.397493 9.493522 8.356348 9.078625 7.687400 7.713272 9.967805 9.351456 6.243539 6.027284 4.731311 4.649855 5.011958 2.488787 4.348567 0.000000 10.380508 10.540994 7.525816 6.100838 5.834556 8.703714 8.271308 8.171832 9.685480 9.800562 8.331784 9.711824 10.333242 10.171615 7.504228 10.346048 8.255765 9.665544 6.333270 7.777154 5.421803 6.344117 6.138825 3.942366 3.441465 3.442937 2.182797 2.181665 1.095433 7.680119 7.816634 10.169688 10.155925 11.421484 10.113238 11.267180 10.011859 9.795743 11.435938 10.302666 6.188706 7.172467 5.668445 5.699986 4.335194 4.341243 2.515430 2.517924 0.000000 C23H20O6 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 0 372.2424999999997 AuxInfo=1/0/N:23,13,14,29,27,28,25,26,18,16,22,19,24,17,20,12,21,11,7,15,8,10,9,5,6,3,4,2,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1,25.1/rA:49OOOOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1s8;s1s2s7;s7;s2s11;s9;s9;s4s11;s12;s15;s16s17;s3s5;s6s17;s4;s20s21;s19;s21;s24;s24;s25;s26;s27s28;s7;s8;s10;s13;s13;s13;s14;s14;s14;s16;s18;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2447346 0.1388904 0.1000828 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= 23005 NPrTT= 119010 LenC2= 19669 LenP2D= 60856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.18D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 321 321 321 321 321 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1337.60495923860 -1336.90385257153 0.701106667066 -1337.59816080646 -0.694308234932 -1338.05340272426 -0.455241917798 -1338.06131165724 -0.007908932980 -1338.11532770597 -0.054016048731 -1338.11917774992 -0.003850043945 -1338.12003869915 -0.000860949236 -1338.12010521748 -0.000066518323 -1338.12012973893 -0.000024521454 -1338.12014948058 -0.000019741650 -1338.12016561600 -0.000016135419 -1338.12015089883 0.000014717168 -1338.12016753282 -0.000016633987 -1338.12016833045 -0.000000797633 -1338.12016834822 -0.000000017772 -1338.12016834902 -0.000000000799 -1338.12016834906 -0.000000000036 -1338.12016834906 0.000000000004 -1338.12016834915 -0.000000000090 -1338.12016835 20 1.331807258059e+03 -8.756029273159e+03 3.269298354450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 939524096 MDV= 939300115 LenX= 939300115 LenY= 939190774 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523272 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= 740000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 8.49D+02 1.95D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 3.70D+02 2.71D+00. 147 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.35D+00 6.51D-02. 147 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 9.41D-04 4.19D-03. 116 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 1.92D-07 3.37D-05. 14 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 2.11D-11 3.80D-07. 2 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 5.77D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 720 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.197 -29.860 308.549 16.599 37.268 166.802 630.268 -50.766 674.129 61.423 153.204 315.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12220.300S 2017-08-31T15:09:04.000+02:00 -18.84604 -18.82247 -18.80675 -18.79243 -18.77783 -18.73414 -10.04738 -10.02275 -10.00341 -9.99821 -9.98350 -9.98269 -9.98228 -9.98192 -9.95126 -9.94207 -9.93745 -9.92802 -9.92683 -9.92500 -9.92427 -9.92377 -9.92293 -9.92075 -9.92039 -9.91964 -9.91777 -9.89963 -9.89258 -1.02871 -1.02457 -1.00607 -0.95965 -0.94818 -0.92705 -0.80959 -0.79656 -0.76239 -0.75074 -0.74038 -0.71758 -0.70395 -0.69273 -0.68700 -0.68156 -0.63931 -0.63596 -0.61669 -0.60116 -0.58032 -0.56383 -0.55853 -0.54622 -0.53288 -0.51004 -0.50668 -0.49315 -0.48408 -0.47935 -0.46946 -0.45705 -0.44955 -0.43666 -0.43519 -0.42552 -0.42193 -0.41926 -0.41449 -0.41107 -0.40324 -0.39798 -0.39145 -0.38979 -0.38305 -0.37590 -0.37223 -0.36901 -0.36411 -0.35553 -0.35493 -0.35197 -0.34970 -0.34566 -0.34242 -0.33863 -0.33193 -0.32713 -0.32373 -0.31830 -0.31558 -0.30776 -0.30406 -0.29909 -0.29804 -0.26981 -0.26794 -0.24843 -0.24723 -0.24242 -0.23321 -0.21553 -0.21086 -0.19452 -0.10596 -0.06654 -0.06319 -0.05436 -0.05090 -0.01906 0.01258 0.02929 0.03310 0.03866 0.06350 0.07341 0.07922 0.07994 0.09023 0.09167 0.09883 0.10041 0.10823 0.11399 0.11542 0.11912 0.12102 0.12369 0.12768 0.13002 0.13307 0.13881 0.14202 0.14507 0.14795 0.15421 0.16021 0.16142 0.16410 0.17032 0.17639 0.18239 0.18467 0.18787 0.19156 0.19306 0.20041 0.20441 0.20675 0.20994 0.21807 0.22031 0.22657 0.22798 0.23510 0.23906 0.25342 0.25690 0.26084 0.26335 0.26544 0.27468 0.27714 0.28179 0.28378 0.28751 0.29650 0.29746 0.29918 0.31168 0.31309 0.32084 0.32265 0.32599 0.33047 0.33265 0.33648 0.34023 0.34957 0.35096 0.35147 0.35718 0.35856 0.36442 0.36892 0.36946 0.37737 0.37907 0.38008 0.38520 0.39305 0.39524 0.39988 0.40529 0.41268 0.41679 0.42288 0.42453 0.42816 0.43938 0.44001 0.44809 0.45073 0.46262 0.46599 0.46942 0.47622 0.47940 0.49135 0.49569 0.50012 0.50719 0.52212 0.53286 0.53728 0.56340 0.56641 0.57463 0.57721 0.58391 0.59771 0.60442 0.60843 0.61485 0.62620 0.63570 0.64470 0.65458 0.66097 0.67345 0.69127 0.69386 0.71234 0.71578 0.75802 0.76583 0.78143 0.79248 0.79639 0.80825 0.81057 0.81673 0.84341 0.85277 0.86061 0.87731 0.88569 0.88910 0.89672 0.90922 0.91619 0.92698 0.94261 0.94753 0.95247 0.95672 0.96281 0.96677 0.97299 0.98421 0.99488 1.00604 1.01794 1.03011 1.03842 1.04585 1.06388 1.07229 1.08318 1.08495 1.09067 1.11944 1.12630 1.13270 1.13762 1.14201 1.15642 1.16225 1.18122 1.19226 1.20062 1.20772 1.22439 1.24514 1.25504 1.27092 1.27255 1.31437 1.33929 1.34932 1.36431 1.38258 1.42940 1.45860 1.48266 1.51259 1.66605 1.69343 1.73073 1.78071 1.80767 1.87864 22.26020 22.37175 22.39772 22.45138 22.47565 22.51465 22.52638 22.54255 22.56514 22.59281 22.59669 22.60243 22.60682 22.63535 22.64895 22.66250 22.67103 22.67803 22.69721 22.72948 22.74300 22.77046 22.79828 41.51347 41.51998 41.52691 41.53070 41.57458 41.58227 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 49 O O 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 C C H H H H H H H H H H H H H H H H H H H H -0.218829 -0.227619 -0.264794 -0.307896 -0.251514 -0.248167 -0.353423 -0.122673 0.311662 -0.121453 0.165850 0.195163 -0.699227 -0.731184 0.041824 -0.381031 0.242253 -0.392656 0.322597 0.091316 0.275086 -0.428580 -0.766697 0.302715 -0.377033 -0.349077 -0.240233 -0.231735 -0.241957 0.290088 0.290513 0.255438 0.251065 0.233430 0.219307 0.235348 0.231647 0.217694 0.262320 0.287256 0.249897 0.248492 0.271252 0.247800 0.231315 0.274974 0.233118 0.241010 0.235346 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 27 28 29 O O 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 C C -0.218829 -0.227619 -0.264794 -0.307896 -0.251514 -0.248167 -0.063335 0.167840 0.311662 0.133985 0.165850 0.195163 0.004575 -0.046495 0.041824 -0.118711 0.242253 -0.105400 0.322597 0.091316 0.275086 -0.178683 0.000847 0.302715 -0.145719 -0.074102 -0.007115 0.009274 -0.006611 0.00000 3.83474035e-01 -1.85042137e+00 6.18037373e-02 3.54196736e+02 -2.98602823e+01 3.08548721e+02 1.65988753e+01 3.72679853e+01 1.66801843e+02 -0.0008 -0.0006 0.0001 1.6716 5.5228 8.7423 14.0215 20.5666 35.7144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2931 19.4013 35.6897 37.9236 50.7493 61.4897 77.8521 93.3795 98.8962 114.4696 135.3643 147.5730 156.4793 170.7501 182.0798 198.0985 210.0948 243.7596 249.2651 263.8761 285.1833 294.2881 301.0082 326.3901 339.4478 358.8766 377.5429 399.4663 428.7581 449.1356 463.5025 484.8861 505.3787 507.1806 536.2522 547.2524 561.6146 592.5712 597.6884 604.2652 615.2817 624.1284 634.2887 639.6950 647.2953 691.5643 699.0741 711.6606 737.0295 750.1900 767.6512 781.5684 784.2506 797.6028 825.6017 840.1910 849.6304 855.9136 875.0255 880.4023 887.6119 931.4038 937.1956 940.0027 954.6842 970.8652 984.8957 985.3007 989.4277 993.6397 1004.1898 1005.6822 1008.7930 1022.6933 1034.9347 1038.2329 1043.0293 1063.9455 1090.8138 1123.4619 1145.6850 1171.4717 1173.5476 1176.8506 1188.3650 1193.3936 1200.3775 1229.9705 1245.3595 1252.2523 1252.7329 1275.6547 1281.6421 1284.1308 1315.5683 1318.9788 1335.7639 1337.8688 1352.7405 1381.9167 1385.0237 1386.0755 1394.6979 1397.8781 1438.0255 1445.0363 1450.6832 1452.3472 1454.3505 1458.6951 1470.8113 1473.7815 1482.0249 1482.3938 1549.5912 1580.1732 1587.1722 1611.0162 1613.3567 1632.5121 1652.3772 2993.5686 3006.4598 3009.5515 3039.4430 3055.5164 3092.6461 3100.7139 3101.7857 3103.9380 3105.2176 3118.7210 3132.9441 3142.4789 3144.1527 3155.8933 3156.4217 3168.5636 3184.0969 3187.1732 3193.1854 1.8364 2.1208 2.9583 4.0328 6.6982 6.0342 6.2528 4.1636 3.9206 5.5190 4.5756 1.3824 4.6600 2.2949 3.8489 2.5995 2.1770 2.3081 5.4461 6.3704 5.2417 5.8844 5.9501 5.3145 3.6501 4.2611 3.6620 2.8012 5.3540 3.7078 3.7639 8.9698 4.7818 4.3451 5.5042 6.3127 3.5147 7.2951 6.0656 5.4833 6.3677 5.6194 5.4263 5.3286 4.6000 1.8998 4.7508 3.6081 6.6219 4.9900 5.7091 2.1909 3.5384 4.1894 5.5821 1.4040 1.4342 4.5468 1.6228 3.9530 5.0213 2.0737 1.4318 1.7526 4.6646 2.5927 1.4079 1.3321 5.6208 1.7091 1.5303 1.6521 2.4276 3.5904 2.4585 4.8474 1.7026 3.8719 1.6085 1.7342 2.0298 1.8313 2.1483 1.1041 2.7882 2.5984 1.2189 1.9540 1.8557 2.4456 2.2872 1.8326 2.0401 1.7532 2.0289 1.3100 1.7722 1.5941 1.4420 1.2544 1.4571 4.0158 4.9939 1.3279 2.4223 3.6697 1.0696 1.0599 1.0621 1.0960 3.0744 1.1574 1.0799 2.2424 10.2663 6.4471 7.3650 7.1339 6.6670 8.9729 9.8392 1.0357 1.0361 1.0380 1.0845 1.0867 1.0996 1.1007 1.0940 1.0974 1.0925 1.0995 1.0854 1.1025 1.0890 1.0896 1.0943 1.0994 1.0963 1.0910 1.0948 0.0002 0.0005 0.0022 0.0034 0.0102 0.0134 0.0223 0.0214 0.0226 0.0426 0.0494 0.0177 0.0672 0.0394 0.0752 0.0601 0.0566 0.0808 0.1994 0.2613 0.2512 0.3003 0.3176 0.3336 0.2478 0.3233 0.3075 0.2634 0.5799 0.4407 0.4764 1.2425 0.7196 0.6585 0.9326 1.1139 0.6532 1.5093 1.2767 1.1796 1.4203 1.2897 1.2863 1.2847 1.1356 0.5353 1.3679 1.0766 2.1193 1.6546 1.9822 0.7885 1.2822 1.5703 2.2418 0.5840 0.6100 1.9625 0.7321 1.8052 2.3309 1.0599 0.7409 0.9124 2.5049 1.4399 0.8046 0.7619 3.2420 0.9942 0.9092 0.9845 1.4555 2.2125 1.5515 3.0786 1.0913 2.5823 1.1276 1.2896 1.5698 1.4807 1.7432 0.9009 2.3199 2.1803 1.0348 1.7416 1.6957 2.2595 2.1148 1.7570 1.9744 1.7033 2.0689 1.3428 1.8631 1.6811 1.5547 1.4114 1.6469 4.5456 5.7234 1.5288 2.9513 4.5148 1.3262 1.3172 1.3236 1.3740 3.9185 1.4812 1.3974 2.9033 14.5244 9.4847 10.9312 10.9088 10.2245 14.0896 15.8280 5.4682 5.5177 5.5391 5.9030 5.9775 6.1967 6.2349 6.2016 6.2292 6.2067 6.3006 6.2767 6.4149 6.3430 6.3937 6.4236 6.5031 6.5486 6.5298 6.5771 0.3631 0.6051 0.1824 0.2092 2.3671 0.2154 1.5991 1.1232 2.2900 2.5398 0.2849 2.8583 2.4730 4.5478 2.0723 0.5103 0.0822 1.3577 0.9253 3.4061 5.6636 1.0929 0.2040 0.2603 5.6982 3.7597 3.0265 0.1304 4.6922 1.0693 9.8378 3.2721 2.4052 7.5872 14.1184 4.3961 2.0363 17.0098 0.6286 7.9251 0.1726 4.5558 4.2871 22.6542 13.5109 43.1118 6.3137 4.0680 17.4269 3.6323 10.0740 54.8549 46.6553 79.2628 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