Gaussian 09 GINC-KIMIK2026 CBGUSER 000144831 EM64L-G09RevD.01 21-Jul-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 328.2775999999998 0 1 AuxInfo=1/0/N:23,24,17,18,19,20,27,25,26,21,22,12,13,15,16,11,14,6,7,8,9,10,2,4,3,5,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s4;s4;s3;;s6s11;s7s11;;s8s14;s9s14;s6;s7;s8;s9;s10;s10;s11;s14;s21;s22;s25s26;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24803.inp" -scrdir="/scratch/" chk=000144831.chk nprocshared=4 mem=7GB #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 000144831 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 16 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 R55 R56 R57 1 1 2 2 2 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 5 52 3 6 7 5 10 5 8 9 12 17 13 18 15 19 16 20 21 22 12 13 23 28 29 15 16 24 30 31 32 33 34 35 36 37 38 39 40 41 42 43 25 44 26 45 46 47 48 49 50 51 27 53 27 54 55 1.3866 0.9727 1.5001 1.3752 1.3753 1.3704 1.4546 1.4747 1.3875 1.3875 1.3949 1.4955 1.3949 1.4954 1.3949 1.4954 1.395 1.4954 1.3948 1.3949 1.3948 1.3949 1.4915 1.0876 1.0876 1.3949 1.3948 1.4914 1.0876 1.0875 1.093 1.0969 1.0865 1.0931 1.0969 1.0875 1.0969 1.0886 1.0933 1.0971 1.0933 1.0879 1.395 1.082 1.3947 1.0818 1.0954 1.0953 1.0945 1.0945 1.0953 1.0954 1.395 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 5 3 3 6 2 2 5 5 5 8 1 1 3 2 2 12 2 2 13 4 4 15 4 4 16 3 3 21 12 12 13 6 6 11 7 7 11 15 15 16 8 8 14 9 9 14 6 6 6 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 9 9 9 41 41 42 10 10 25 10 10 26 11 11 11 46 46 47 14 14 14 49 49 50 21 21 27 22 22 27 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 52 6 7 7 5 10 10 8 9 9 3 4 4 12 17 17 13 18 18 15 19 19 16 20 20 21 22 22 13 23 23 11 28 28 11 29 29 16 24 24 14 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 25 44 44 26 45 45 46 47 48 47 48 48 49 50 51 50 51 51 27 53 53 27 54 54 26 55 55 108.518 118.5381 118.5499 122.912 118.6899 121.8064 119.5021 119.4591 119.4608 121.0801 120.3789 114.2281 125.3907 118.5428 123.0796 118.3775 118.5451 123.0723 118.3826 119.4568 122.1598 118.3835 119.459 122.1589 118.382 120.0019 120.0003 119.9977 120.0122 119.9953 119.9925 119.9955 120.2334 119.7711 119.9925 120.2239 119.7836 120.0086 119.9924 119.999 120.0006 120.2684 119.7304 119.9949 120.2791 119.7254 110.3337 110.4011 112.867 106.9535 110.7782 105.2333 110.2889 110.4125 112.9399 107.0175 110.6545 105.2576 110.5597 111.6638 111.6361 106.7103 105.2134 110.752 110.4946 111.5315 111.8309 105.1115 106.5931 110.9549 119.9961 122.2263 117.7756 120.0104 122.2704 117.7149 111.1648 111.1634 110.0597 106.9574 108.6985 108.6951 110.0611 111.1694 111.1584 108.6953 108.6871 106.9674 119.9983 120.0201 119.9815 119.9986 120.0273 119.9739 119.9989 119.994 120.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 6 6 7 7 3 3 7 7 3 3 6 6 2 2 10 10 2 2 5 5 8 8 9 9 5 5 9 9 5 5 8 8 2 2 17 17 2 2 2 12 12 12 2 2 18 18 2 2 2 13 13 13 4 4 19 19 4 4 4 15 15 15 4 4 20 20 4 4 4 16 16 16 3 3 22 22 3 3 21 21 13 13 23 23 12 12 23 23 12 12 12 13 13 13 16 16 24 24 15 15 24 24 15 15 15 16 16 16 10 10 44 44 10 10 45 45 21 21 53 53 22 22 54 54 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 5 5 3 3 3 3 6 6 6 6 7 7 7 7 5 5 5 5 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 12 13 13 13 13 23 23 23 23 23 23 15 15 15 15 16 16 16 16 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 3 4 5 10 5 10 12 17 12 17 13 18 13 18 1 4 1 4 21 22 21 22 1 3 1 3 15 19 15 19 16 20 16 20 11 28 11 28 32 33 34 32 33 34 11 29 11 29 35 36 37 35 36 37 14 30 14 30 38 39 40 38 39 40 14 31 14 31 41 42 43 41 42 43 25 44 25 44 26 45 26 45 6 28 6 28 7 29 7 29 46 47 48 46 47 48 8 30 8 30 9 31 9 31 49 50 51 49 50 51 27 53 27 53 27 54 27 54 26 55 26 55 25 55 25 55 -179.8047 -0.3213 -89.5325 90.0046 90.4747 -89.9882 179.9961 -0.0133 -0.0114 179.9792 -179.9862 -0.0521 0.0214 179.9554 -1.0319 179.546 179.4201 -0.002 90.0007 -89.9982 -90.4659 89.5352 -89.4479 90.0054 90.5484 -89.9983 179.9834 -0.0165 -0.0128 179.9872 -179.9832 -0.0441 0.013 179.9521 -0.0127 179.9475 179.9962 -0.0436 -85.811 156.1801 38.7222 94.1796 -23.8293 -141.2872 -0.0072 -179.9651 -179.9444 0.0977 86.3198 -155.613 -38.0703 -93.746 24.3211 141.8638 0.0016 179.7129 -179.9984 -0.2872 160.5719 -80.7807 43.81 -19.4281 99.2193 -136.19 -0.002 -179.7222 -179.9434 0.3364 -160.8002 -44.2703 80.6347 19.1395 135.6695 -99.4256 -179.9926 -0.52 0.0063 179.4789 -179.9975 0.7701 0.0036 -179.2288 0.0263 -179.9341 -179.9949 0.0447 -0.0162 179.942 -179.995 -0.0369 -149.5181 -30.4883 89.9942 30.4608 149.4905 -90.0269 0.0092 -179.7036 179.9965 0.2837 -0.009 179.7128 -179.9963 -0.2746 -89.9922 30.4954 149.5376 89.9951 -149.5172 -30.4751 -0.0186 179.8946 -179.5144 0.3988 -0.0012 -179.8405 179.2657 -0.5736 0.0211 179.9517 -179.8921 0.0385 -0.0112 -179.9418 179.8282 -0.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 21017 LenP2D= 64867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00163 0.00186 0.00289 0.00665 0.00873 0.00879 0.01154 0.01536 0.01559 0.01650 0.01653 0.01687 0.01730 0.01778 0.01842 0.01972 0.02026 0.02078 0.02101 0.02136 0.02149 0.02153 0.02154 0.02155 0.02156 0.02158 0.02158 0.02160 0.02167 0.02178 0.02227 0.02271 0.02293 0.02384 0.02622 0.02871 0.03237 0.04808 0.06438 0.06906 0.07139 0.07166 0.07174 0.07181 0.07219 0.07243 0.07277 0.07284 0.07292 0.07339 0.07381 0.15446 0.15609 0.15797 0.15874 0.15920 0.15974 0.15986 0.15994 0.15997 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16008 0.16014 0.16025 0.16031 0.16041 0.16059 0.16137 0.16157 0.16243 0.16416 0.16746 0.19328 0.21944 0.22011 0.23128 0.23445 0.23488 0.23525 0.23575 0.23943 0.24269 0.24550 0.24954 0.24985 0.25010 0.25135 0.25313 0.26076 0.27624 0.29354 0.30863 0.32708 0.32825 0.32975 0.33183 0.33248 0.33303 0.33945 0.34006 0.34043 0.34101 0.34200 0.34202 0.34205 0.34220 0.34301 0.34339 0.34389 0.34419 0.34558 0.34588 0.34758 0.34934 0.35065 0.35083 0.35091 0.35092 0.35125 0.35261 0.35272 0.35284 0.35408 0.35563 0.35710 0.36091 0.37394 0.37916 0.40335 0.41501 0.42261 0.42862 0.43097 0.43678 0.45121 0.45338 0.45641 0.46424 0.46459 0.46490 0.46537 0.46573 0.46917 0.47068 0.49079 0.49896 0.52257 0.53201 0.54620 0.60835 0.67607 RFO step: Lambda=-9.09011967D-08. 1 2 3 0.00145176 0.00000208 0.00000000 0.00000195 0.00000002 0.00000002 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 R54 R55 R56 R57 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 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-0.00303 -0.00315 -0.00336 -0.00335 0.00009 0.00002 -0.00011 -0.00017 -0.00009 0.00009 0.00011 0.00029 0.00013 0.00015 0.00013 0.00016 -0.00010 0.00001 -0.00011 0.00001 0.00008 0.00010 0.00009 0.00008 0.00010 0.00009 -0.00004 0.00004 -0.00007 0.00001 -0.00005 0.00001 -0.00002 0.00004 0.00108 0.00107 0.00106 0.00105 0.00104 0.00103 0.00003 -0.00002 0.00009 0.00004 -0.00003 0.00003 -0.00021 -0.00015 0.00006 -0.00002 0.00011 0.00003 -0.00006 0.00002 -0.00012 -0.00004 2.69800 1.87320 2.85306 2.69933 2.69486 2.59537 2.82062 2.83125 2.70006 2.70659 2.67454 2.87082 2.67569 2.86928 2.67464 2.86772 2.67297 2.87538 2.69672 2.69590 2.67457 2.67372 2.87150 2.07463 2.07471 2.67556 2.67649 2.86970 2.07379 2.07377 2.09046 2.08568 2.09006 2.08870 2.08593 2.09116 2.08492 2.09000 2.08709 2.08436 2.08708 2.09350 2.66580 2.07009 2.66560 2.06607 2.08730 2.08750 2.09346 2.09306 2.08684 2.08657 2.67227 2.07139 2.67342 2.07174 2.07079 1.89382 2.07914 2.11867 2.08514 2.08454 2.04231 2.15624 2.11431 2.07302 2.09426 2.03976 1.97321 2.26998 2.08492 2.11094 2.08729 2.08418 2.11549 2.08352 2.07509 2.11855 2.08946 2.07938 2.11291 2.08992 2.07239 2.16109 2.04954 2.05754 2.11277 2.11269 2.12656 2.07451 2.08211 2.12795 2.07420 2.08103 2.06126 2.11057 2.11121 2.13082 2.07237 2.07999 2.12553 2.07518 2.08243 1.94757 1.93807 1.93899 1.88459 1.86273 1.88887 1.95043 1.93982 1.92410 1.88952 1.87203 1.88538 1.93668 1.93267 1.95253 1.88553 1.89020 1.86331 1.93836 1.96349 1.93027 1.89245 1.88140 1.85408 2.11885 2.07557 2.08876 2.11394 2.09214 2.07703 1.94611 1.94668 1.93883 1.88571 1.87168 1.87127 1.93676 1.94662 1.94746 1.87055 1.87193 1.88698 2.10073 2.08735 2.09511 2.10565 2.08449 2.09297 2.07746 2.10327 2.10239 -3.02020 0.14212 -1.85985 1.26756 1.30512 -1.85066 -3.11270 0.03728 0.00597 -3.12723 3.10623 -0.03783 -0.01191 3.12721 0.02415 3.14083 -3.10227 0.01441 0.50373 -2.61719 -2.65269 0.50958 -1.86457 1.30118 1.21642 -1.90102 3.07392 -0.08195 -0.00634 3.12098 -3.07290 0.11639 0.00880 -3.08509 -0.00076 -3.13991 3.13255 -0.00659 -1.15525 3.02438 0.92121 1.99474 -0.10881 -2.21198 0.01300 -3.13095 -3.12617 0.01307 0.84599 2.95900 -1.23416 -2.29807 -0.18506 1.90497 0.00287 -3.13676 -3.12469 0.01887 3.01220 -1.17717 0.89907 -0.14378 1.95003 -2.25691 -0.00790 -3.13990 3.08663 -0.04537 -3.04280 -0.91792 1.15223 0.14678 2.27166 -1.94138 3.14067 -0.00649 -0.02028 3.11575 -3.14141 0.01331 0.02061 -3.10786 0.00150 3.14064 -3.11971 0.01943 -0.00770 3.13626 3.11351 -0.02571 -2.65842 -0.54850 1.53806 0.50420 2.61412 -1.58251 -0.00183 3.13779 3.12106 -0.02251 0.00439 3.13635 -3.11849 0.01347 -1.52944 0.55479 2.66723 1.59291 -2.60604 -0.49360 0.00655 -3.13689 -3.12944 0.01030 -0.00730 -3.13631 3.12128 -0.00773 0.00746 3.13714 -3.13228 -0.00259 -0.00709 -3.13678 3.12186 -0.00783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000014 0.009650 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.911160e-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 R54 R55 R56 R57 1 1 2 2 2 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 5 52 3 6 7 5 10 5 8 9 12 17 13 18 15 19 16 20 21 22 12 13 23 28 29 15 16 24 30 31 32 33 34 35 36 37 38 39 40 41 42 43 25 44 26 45 46 47 48 49 50 51 27 53 27 54 55 1.4277 0.9913 1.5098 1.4284 1.4261 1.3734 1.4926 1.4982 1.4288 1.4323 1.4153 1.5192 1.4159 1.5183 1.4153 1.5175 1.4145 1.5216 1.427 1.4266 1.4153 1.4149 1.5195 1.0979 1.0979 1.4158 1.4163 1.5186 1.0974 1.0974 1.1063 1.1037 1.106 1.1053 1.1038 1.1066 1.1033 1.106 1.1044 1.103 1.1044 1.1079 1.4107 1.0955 1.4106 1.0933 1.1046 1.1047 1.1078 1.1076 1.1043 1.1042 1.4141 1.0961 1.4147 1.0963 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 5 3 3 6 2 2 5 5 5 8 1 1 3 2 2 12 2 2 13 4 4 15 4 4 16 3 3 21 12 12 13 6 6 11 7 7 11 15 15 16 8 8 14 9 9 14 6 6 6 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 9 9 9 41 41 42 10 10 25 10 10 26 11 11 11 46 46 47 14 14 14 49 49 50 21 21 27 22 22 27 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 52 6 7 7 5 10 10 8 9 9 3 4 4 12 17 17 13 18 18 15 19 19 16 20 20 21 22 22 13 23 23 11 28 28 11 29 29 16 24 24 14 30 30 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 25 44 44 26 45 45 46 47 48 47 48 48 49 50 51 50 51 51 27 53 53 27 54 54 26 55 55 108.5071 119.1337 121.382 119.4705 119.4314 117.0086 123.5547 121.1447 118.7733 119.9921 116.8695 113.0587 130.0577 119.4562 120.9525 119.5897 119.4148 121.2049 119.38 118.8938 121.3803 119.7207 119.1395 121.0607 119.7429 118.7278 123.8333 117.4291 117.8896 121.0526 121.0473 121.8436 118.8594 119.2968 121.9214 118.8447 119.2338 118.1015 120.9262 120.9635 122.0875 118.7372 119.1752 121.7836 118.8983 119.3158 111.5768 111.0424 111.1037 107.9747 106.7295 108.2299 111.7547 111.1452 110.2367 108.2619 107.2635 108.021 110.9652 110.7269 111.8751 108.0342 108.3041 106.7566 111.0616 112.4976 110.589 108.4386 107.7905 106.2355 121.4008 118.9214 119.677 121.1201 119.8689 119.0069 111.5026 111.5357 111.0874 108.0439 107.2403 107.2163 110.9685 111.5322 111.5804 107.1757 107.2525 108.1174 120.3634 119.5952 120.0414 120.6447 119.4327 119.9187 119.03 120.5081 120.4584 -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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 6 6 7 7 3 3 7 7 3 3 6 6 2 2 10 10 2 2 5 5 8 8 9 9 5 5 9 9 5 5 8 8 2 2 17 17 2 2 2 12 12 12 2 2 18 18 2 2 2 13 13 13 4 4 19 19 4 4 4 15 15 15 4 4 20 20 4 4 4 16 16 16 3 3 22 22 3 3 21 21 13 13 23 23 12 12 23 23 12 12 12 13 13 13 16 16 24 24 15 15 24 24 15 15 15 16 16 16 10 10 44 44 10 10 45 45 21 21 53 53 22 22 54 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 5 5 3 3 3 3 6 6 6 6 7 7 7 7 5 5 5 5 10 10 10 10 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 12 13 13 13 13 23 23 23 23 23 23 15 15 15 15 16 16 16 16 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 3 4 5 10 5 10 12 17 12 17 13 18 13 18 1 4 1 4 21 22 21 22 1 3 1 3 15 19 15 19 16 20 16 20 11 28 11 28 32 33 34 32 33 34 11 29 11 29 35 36 37 35 36 37 14 30 14 30 38 39 40 38 39 40 14 31 14 31 41 42 43 41 42 43 25 44 25 44 26 45 26 45 6 28 6 28 7 29 7 29 46 47 48 46 47 48 8 30 8 30 9 31 9 31 49 50 51 49 50 51 27 53 27 53 27 54 27 54 26 55 26 55 25 55 25 -173.0228 8.2018 -106.5535 72.6452 74.8037 -105.9977 -178.3255 2.1314 0.3437 -179.1994 177.9531 -2.1984 -0.6853 179.1632 1.4129 179.9406 -177.7304 0.7974 28.7989 -150.0282 -152.0386 29.1343 -106.8565 74.5708 69.6957 -108.8769 176.1478 -4.6861 -0.3629 178.8033 -176.0839 6.6671 0.5091 -176.7399 -0.04 -179.8984 179.5095 -0.3489 -66.4275 173.0617 52.5472 114.0299 -6.4809 -126.9954 0.7442 -179.3844 -179.1071 0.7643 48.5018 169.5722 -70.6849 -131.6496 -10.5792 109.1637 0.1605 -179.7222 -179.0198 1.0975 172.5647 -67.4706 51.483 -8.2759 111.6888 -129.3576 -0.4591 -179.9058 176.8269 -2.6199 -174.1772 -52.4185 66.1917 8.5902 130.3489 -111.0409 179.942 -0.373 -1.1556 178.5294 -179.9843 0.757 1.1745 -178.0842 0.0789 179.9367 -178.7538 1.104 -0.4356 179.6935 178.3972 -1.4736 -152.3207 -31.4321 88.1195 28.8835 149.7721 -90.6763 -0.1024 179.7798 178.8276 -1.2902 0.2544 179.6988 -178.6752 0.7692 -87.6923 31.7259 152.7605 91.207 -149.3748 -28.3402 0.3739 -179.7295 -179.3088 0.5878 -0.4166 -179.6991 178.8483 -0.4341 0.4239 179.746 -179.4723 -0.1502 -0.4029 -179.7254 178.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 328.2775999999998 AuxInfo=1/0/N:23,24,17,18,19,20,27,25,26,21,22,12,13,15,16,11,14,6,7,8,9,10,2,4,3,5,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s4;s4;s3;;s6s11;s7s11;;s8s14;s9s14;s6;s7;s8;s9;s10;s10;s11;s14;s21;s22;s25s26;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3287775 0.1325681 0.1253159 -9.90170 -9.89796 -9.89373 -9.89357 -9.89312 -9.88988 -9.88980 -9.88941 -9.88939 -9.88709 -9.88672 -9.88669 -9.88469 -9.88309 -9.88304 -9.88279 -9.88058 -9.87182 -9.87180 -9.87159 -9.86951 -9.86933 -0.97181 -0.79872 -0.78774 -0.77603 -0.73149 -0.71713 -0.71515 -0.70076 -0.68992 -0.67302 -0.65611 -0.63858 -0.62855 -0.62399 -0.61604 -0.60016 -0.59346 -0.55591 -0.54109 -0.52476 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -2.6369 -0.4177 0.0066 2.6697 -151.3253 -157.7392 -145.9805 0.8274 -0.0170 -0.1244 0.3564 -6.0576 5.7012 0.8274 -0.0170 -0.1244 -16.6375 20.7510 0.1064 -27.2410 -14.2133 -0.1726 -4.3381 7.0504 -0.1264 -0.4135 -8387.0889 -2354.4538 -2025.2152 6.4202 -0.3530 -66.2911 1.4947 0.0715 1.4673 -1962.5383 -1709.7265 -728.6705 -0.8110 -0.4430 7.2472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2775999999998 AuxInfo=1/0/N:23,24,17,18,19,20,27,25,26,21,22,12,13,15,16,11,14,6,7,8,9,10,2,4,3,5,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s4;s4;s3;;s6s11;s7s11;;s8s14;s9s14;s6;s7;s8;s9;s10;s10;s11;s14;s21;s22;s25s26;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111954 0.1284802 0.1139750 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= 310 311 311 311 313 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 20746 LenP2D= 63750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.34D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 310 310 311 311 311 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1080.73138447710 -1080.92443049886 -0.193046021758 -1081.22497799773 -0.300547498871 -1080.75294782840 0.472030169327 -1081.22531802024 -0.472370191837 -1081.28520503037 -0.059887010128 -1081.28540185442 -0.000196824057 -1081.28552637503 -0.000124520605 -1081.28552627512 0.000000099912 -1081.28559189812 -0.000065623007 -1081.28562125822 -0.000029360098 -1081.28561788979 0.000003368431 -1081.28562160274 -0.000003712946 -1081.28562175727 -0.000000154530 -1081.28562176062 -0.000000003354 -1081.28562176086 -0.000000000236 -1081.28562176094 -0.000000000087 -1081.28562176087 0.000000000077 -1081.28562176 18 1.077641906100e+03 -7.475240649751e+03 2.835612881726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. -1.03741673e+00 -1.64350896e-01 2.57795061e-03 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022416868 -0.012985737 0.000051349 -0.048319519 0.012745356 -0.000690715 -0.001987718 -0.043099544 0.000319500 0.019367717 0.002495274 -0.000020218 0.007018560 0.027692620 -0.000523745 0.014694769 -0.005185828 0.026836884 0.014787643 -0.004829990 -0.026570804 -0.009037804 0.000948836 -0.022779929 -0.008979049 0.000896380 0.022827062 0.004063029 -0.002831229 0.000216761 0.012775035 0.002006769 -0.000012026 0.003881191 -0.000703327 0.002482492 0.004001066 -0.000641109 -0.002467578 -0.013242669 -0.000284006 0.000001508 -0.002259369 -0.000229988 -0.001358773 -0.002115175 -0.000246927 0.001312956 0.005202552 -0.005516765 0.009643698 0.004476032 -0.005343546 -0.009672508 -0.003928058 -0.010030434 -0.009170383 -0.004673205 -0.010882489 0.009191626 -0.003001087 0.010617738 -0.010227573 -0.002892532 0.010637781 0.010273343 0.008539248 0.001880582 0.000039335 -0.007991766 -0.003633663 0.000042634 -0.002044523 0.005058737 -0.007530363 -0.002135112 0.005070833 0.007699899 -0.005661116 0.013167487 -0.000051396 0.003102165 -0.000630891 0.005479217 0.003186135 -0.000535408 -0.005453949 -0.002615131 -0.000600414 -0.005210960 -0.002591743 -0.000675051 0.005260162 -0.004605373 0.007163743 0.003593708 0.005462979 -0.000614322 0.004044137 -0.010060361 0.001140316 -0.002611610 -0.004425691 0.007238850 -0.003609757 0.005449049 -0.000570363 -0.004055765 -0.009655904 0.001192988 0.002663240 -0.005029481 0.000061665 -0.003659945 0.007123988 0.007059962 -0.001668616 0.009490900 -0.000127771 0.000132761 -0.005032420 -0.000007842 0.003626236 0.009615331 -0.000031488 -0.000111044 0.007410242 0.007192201 0.001660046 0.003057182 -0.006647909 -0.003711947 0.003017888 -0.006827806 0.003596431 0.003711489 -0.000001074 -0.005488102 0.003672631 -0.000094871 0.005551925 0.005595117 -0.007171399 -0.000052967 -0.005922797 0.006373091 0.000049739 -0.003652775 -0.000185773 -0.005446016 -0.003625979 -0.000253566 0.005441164 -0.009755921 -0.012213461 0.000014942 -0.001543879 0.003306208 -0.005987009 -0.001619511 0.003161536 0.006035701 -0.002713138 0.006525041 0.000055245 0.048319519 0.009022362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1081.32732158519 -1081.32734241460 -0.000020829408 -1081.32734217262 0.000000241972 -1081.32734246480 -0.000000292179 -1081.32734247286 -0.000000008057 -1081.32734247509 -0.000000002228 -1081.32734247513 -0.000000000040 -1081.32734247520 -0.000000000068 -1081.32734248 8 1.075544044633e+03 -7.365545264830e+03 2.781911550934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 V V V -18.785038 -9.957588 -9.921450 -9.919870 -9.918799 -9.915534 -9.911355 -9.901410 -9.901252 -9.900024 -9.898088 -9.898049 -9.897831 -9.897702 -9.897643 -9.897268 -9.895521 -9.894260 -9.893555 -9.892887 -9.892551 -9.886351 -9.881109 -9.880890 -9.880698 -9.875553 -9.874303 -0.959495 -0.789250 -0.776726 -0.763300 -0.726836 -0.712253 -0.709930 -0.691971 -0.683107 -0.664851 -0.654177 -0.634668 -0.627187 -0.618448 -0.614284 -0.596557 -0.593416 -0.552544 -0.534790 -0.526282 -0.520822 -0.505550 -0.500620 -0.488130 -0.470199 -0.449082 -0.438243 -0.430604 -0.417525 -0.405965 -0.397959 -0.389402 -0.382193 -0.378866 -0.373317 -0.370164 -0.368325 -0.364502 -0.362744 -0.361354 -0.360593 -0.356797 -0.353227 -0.351449 -0.350018 -0.345124 -0.343041 -0.338672 -0.336800 -0.325816 -0.322662 -0.317749 -0.310699 -0.305896 -0.301136 -0.297281 -0.294111 -0.288538 -0.287753 -0.278749 -0.276094 -0.271885 -0.234402 -0.220315 -0.216231 -0.213127 -0.195539 -0.194755 -0.171403 -0.057040 -0.039404 -0.036050 -0.027546 -0.020008 -0.013874 0.021971 0.044236 0.072253 0.080129 0.084869 0.091543 0.096275 0.098821 0.106304 0.108511 0.111295 0.115231 0.126988 0.132094 0.133698 0.134790 0.138547 0.141961 0.145273 0.147850 0.152769 0.153086 0.157700 0.158542 0.162453 0.165127 0.166775 0.170102 0.173595 0.176009 0.176550 0.177967 0.180000 0.185491 0.188406 0.192717 0.198178 0.199142 0.214055 0.219265 0.222615 0.225745 0.228779 0.236963 0.240836 0.241158 0.250179 0.250904 0.257098 0.261679 0.267304 0.269505 0.270189 0.275016 0.279822 0.283449 0.288887 0.292948 0.295728 0.308604 0.309775 0.316726 0.318437 0.324247 0.325675 0.337975 0.338487 0.345781 0.349793 0.352062 0.359239 0.364432 0.367223 0.378881 0.380468 0.381679 0.387729 0.389940 0.392364 0.398034 0.400399 0.404335 0.410365 0.414517 0.415658 0.419587 0.424532 0.426698 0.432282 0.435943 0.443169 0.445430 0.447990 0.451809 0.456605 0.464723 0.470209 0.472144 0.477848 0.484322 0.487714 0.494788 0.505232 0.511580 0.516401 0.531729 0.536682 0.542752 0.549359 0.551570 0.559183 0.572835 0.576237 0.584720 0.588156 0.595614 0.603299 0.614901 0.622024 0.630136 0.635779 0.644187 0.648936 0.657608 0.665915 0.672227 0.691369 0.694131 0.706086 0.721301 0.739390 0.755947 0.760749 0.778258 0.787867 0.789435 0.798110 0.816760 0.849600 0.867120 0.878224 0.889855 0.899433 0.906917 0.920848 0.922917 0.938264 0.950189 0.956142 0.964529 0.968116 0.978418 1.001625 1.012175 1.025335 1.029919 1.043067 1.049874 1.058566 1.066281 1.072193 1.079561 1.082028 1.086100 1.099348 1.111303 1.119766 1.126879 1.131402 1.147746 1.159009 1.159971 1.177527 1.183332 1.200092 1.202211 1.213656 1.226884 1.251422 1.257108 1.263810 1.271814 1.289178 1.293839 1.305743 1.317621 1.331285 1.334162 1.341140 1.355998 1.391211 1.398234 1.429300 1.435595 1.473432 1.554620 1.808197 22.297709 22.439279 22.450657 22.544748 22.568839 22.576119 22.605932 22.611243 22.621445 22.631877 22.641052 22.647147 22.655994 22.663940 22.669093 22.678753 22.697333 22.705028 22.715902 22.726610 22.742918 22.753913 22.795199 22.805126 22.821281 22.851480 41.556443 29.116392 15.954849 15.954791 15.954723 15.955957 15.952777 15.954226 15.953622 15.953216 15.953529 15.955412 15.955978 15.954560 15.954550 15.955420 15.956312 15.955937 15.953669 15.953183 15.953900 15.955288 15.954901 15.956030 15.953622 15.953722 15.955108 15.955166 2.552854 1.497497 1.471519 1.485754 1.577525 1.498366 1.508998 1.484031 1.542834 1.600457 1.676063 1.357116 1.510048 1.359281 1.494563 1.502945 1.585145 1.613574 1.466964 1.514253 1.439580 1.532686 1.448417 1.490371 1.316462 1.211320 1.153270 1.212685 1.159018 1.326785 1.404358 1.318854 1.011115 1.361523 1.270057 1.044537 1.101755 1.180859 1.140729 1.197079 1.067219 1.088122 1.123410 1.008424 0.979539 1.377453 1.208506 1.109281 1.191309 1.500355 1.206268 1.393941 1.369177 1.221283 1.402606 1.294937 1.479615 1.499688 1.493928 1.489215 1.093741 1.652261 1.318158 1.168965 1.200367 1.257303 1.177406 1.301357 1.540100 1.517203 1.465336 1.437673 1.387700 1.488863 1.408710 1.690418 1.409779 1.276360 1.128683 1.261267 1.176923 1.083318 1.245457 1.243169 1.166070 1.366735 1.473003 1.128472 1.187389 1.080004 1.124724 1.195414 1.095637 1.180295 1.055673 1.177790 1.189805 1.165150 1.129441 1.068104 1.094847 1.587706 1.094170 1.039578 1.261139 1.124638 1.091651 1.172648 1.189594 1.089496 1.040917 1.152139 1.240898 1.918213 1.123304 1.419934 1.277285 1.189431 1.175378 1.161123 1.049901 1.152785 1.271480 1.187946 1.341592 1.462177 1.404479 1.273090 1.394853 1.395687 1.553031 1.546068 1.374403 1.421190 1.739642 1.601706 1.726866 1.603971 1.626122 1.402142 1.887350 1.906650 1.962412 1.531201 1.611919 1.803928 1.729115 1.629506 2.131752 1.930128 1.988570 1.756369 1.873823 1.940854 1.986796 1.743821 1.887846 1.834128 1.977344 1.643752 1.712565 1.703506 1.820849 1.996601 2.115801 2.327543 2.166469 1.982040 2.150466 2.154385 2.141070 2.356992 2.381913 1.905224 2.432340 1.988092 2.072179 1.924084 1.696051 1.983397 2.186840 1.749521 1.901936 1.826094 2.352497 2.121486 2.018814 2.256760 2.159351 2.093162 2.209163 2.064368 2.206294 2.706298 2.468836 2.861492 2.723634 2.627891 2.518355 3.274360 2.059900 2.385407 2.268958 2.033842 2.312254 2.369067 2.448081 2.316743 2.313521 2.343295 2.364663 2.223018 2.351419 2.419426 2.657348 2.807281 2.830374 2.975122 2.981100 2.925599 2.812669 2.888930 2.863467 3.012007 2.862596 2.927186 2.950210 2.940545 2.919070 2.878325 2.880659 3.082778 2.929921 2.984522 2.657435 2.635281 2.791149 2.615494 2.667233 2.737077 2.759766 2.722590 2.814556 2.692210 2.674148 2.644911 2.808815 2.872295 2.788607 2.869808 2.868758 2.801831 2.635686 2.752156 2.696215 2.771101 2.726925 2.857332 2.696163 2.758401 2.779286 2.788839 2.925867 2.906785 2.884527 2.905200 2.958445 2.960705 2.919531 2.992902 2.969851 5.219336 57.410719 57.410939 57.407059 57.414490 57.406258 57.416215 57.408909 57.410340 57.404016 57.400462 57.401198 57.397940 57.396884 57.394305 57.396189 57.388594 57.401226 57.396746 57.396599 57.396700 57.396548 57.398465 57.383268 57.392913 57.389758 57.398617 105.842856 1.075544044633D+03 PT56815.300S 2017-07-22T03:50:05.000+02:00 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13227 0.85943 0.94699 0.89167 1.17771 0.99331 1.30111 0.34033 0.21568 0.53117 1.17424 0.81359 0.75039 0.42980 0.89449 0.81795 0.94228 -0.10206 0.17692 -0.04000 1.17419 0.81382 0.72866 0.53646 0.90111 0.90159 0.84373 -0.05582 -0.06026 0.32916 1.17419 0.81364 0.74351 0.42881 0.90744 0.82784 0.93756 -0.08010 0.24232 -0.02685 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13235 0.85936 0.94901 0.91687 1.16627 0.97603 1.29748 0.36070 0.23140 0.53091 1.17432 0.81371 0.74134 0.52186 0.87980 0.81898 0.90547 -0.10290 0.18346 -0.04973 1.17426 0.81381 0.73503 0.50023 0.89677 0.89626 0.82919 -0.12180 -0.09189 0.27607 1.17430 0.81373 0.73809 0.51533 0.88451 0.82442 0.90876 -0.07461 0.26398 -0.02607 1.17444 0.81367 0.75674 0.46435 0.90183 0.78746 0.82869 0.03004 0.02007 0.19637 1.17441 0.81378 0.75419 0.42713 0.91531 0.76959 0.88643 -0.12861 0.17433 -0.12517 1.17441 0.81379 0.75335 0.42969 0.91493 0.77061 0.88790 -0.12917 0.16594 -0.13508 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0.48383 0.15348 0.51657 0.26080 0.51673 0.26062 0.51627 0.25846 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 50 51 52 53 54 55 O C C C 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 H H H H H H H H -0.420365 0.113689 0.092074 -0.022440 0.026342 0.338614 0.353620 0.366794 0.333110 0.292098 0.482633 -0.632904 -0.638117 0.474283 -0.618968 -0.620419 -0.864884 -0.876433 -0.868122 -0.834480 -0.403489 -0.404904 -0.821194 -0.815573 -0.246103 -0.247958 -0.258159 0.233029 0.233872 0.239295 0.240395 0.252664 0.224179 0.237465 0.238210 0.221849 0.245785 0.226052 0.266439 0.242812 0.228624 0.241590 0.241648 0.255865 0.254959 0.221227 0.221811 0.232574 0.236905 0.225959 0.224810 0.362683 0.222628 0.222646 0.225276 0.00000 -1.02102622e+00 -3.13538615e-01 2.80442151e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5952 -0.7969 0.0071 2.7148 -143.8955 -157.0609 -153.4548 3.5173 -2.8116 -0.6079 7.5749 -5.5905 -1.9844 3.5173 -2.8116 -0.6079 -30.8002 26.1334 3.3167 -14.7811 -14.2176 5.8230 -2.4397 -12.6096 -2.9841 5.3758 -8675.4441 -2822.9047 -1803.1775 -233.9509 130.4182 -263.7042 0.5411 124.2069 39.7667 -2107.9679 -1757.4908 -835.0356 22.6485 -17.1042 -56.9389 0 -1081.3273425 8.91E-9 1.587E-5 5.6317613,-4.1564015,-1.4753598,2.6150119,-2.0903349,-0.451933 C01 [X(C26H28O1)] -1.0210262 -0.3135386 0.0028044 @ 0.000025122 -0.000038245 -0.000027025 0.000010119 -0.000021107 -0.000048578 -0.000006603 0.000046066 -0.000007974 -0.000011371 -0.000025776 0.000060796 -0.000025494 0.000053623 0.000057594 0.000002049 -0.000003159 0.000012744 -0.000039051 0.000015947 0.000035150 0.000012208 0.000009407 -0.000019148 0.000011126 0.000011054 -0.000022342 0.000034178 -0.000039665 -0.000013391 0.000011847 -0.000008438 -0.000028808 -0.000016512 -0.000006430 0.000016734 0.000029031 -0.000004221 -0.000000039 0.000004746 0.000000595 0.000001179 -0.000008764 -0.000000625 -0.000012984 -0.000006583 -0.000003238 -0.000004230 0.000004464 0.000021428 -0.000017278 0.000009326 -0.000053695 0.000004174 -0.000002134 0.000019156 0.000006305 0.000000049 0.000019314 -0.000010740 -0.000007062 0.000020992 0.000013000 0.000027176 -0.000026066 -0.000013185 -0.000003655 -0.000002870 0.000003171 -0.000004367 0.000005640 0.000005061 0.000016605 -0.000005523 -0.000009513 0.000004273 0.000007519 0.000000625 -0.000011165 0.000017019 0.000003444 0.000004240 -0.000000522 -0.000006943 -0.000002267 -0.000003073 0.000003010 -0.000002362 0.000001808 0.000004199 -0.000001230 0.000001795 -0.000000807 -0.000016639 -0.000009183 0.000002134 0.000000179 0.000004183 -0.000001627 -0.000012904 -0.000006304 0.000007751 -0.000016464 0.000009169 -0.000003948 0.000002235 0.000007988 -0.000001234 0.000000721 0.000026593 -0.000013839 -0.000007258 0.000002898 -0.000006347 -0.000008463 -0.000020389 -0.000010397 -0.000002112 -0.000003949 0.000000269 -0.000001108 -0.000009090 0.000004683 0.000002179 -0.000005722 0.000004140 0.000001258 -0.000010875 -0.000003562 0.000000246 0.000005661 0.000003657 -0.000002434 -0.000002532 0.000023678 0.000004646 -0.000003146 -0.000001754 0.000003945 -0.000003071 -0.000000671 0.000000701 -0.000002927 -0.000002511 -0.000000942 0.000001820 -0.000001817 -0.000004715 -0.000001362 0.000001181 -0.000003594 0.000002578 0.000002504 -0.000000054 0.000007736 0.000008162 0.000002447 0.000000770 0.000000316 -0.000000385 -0.000000877 0.000003676 0.000000574 0.000001322 0.000001355 328.2775999999998 AuxInfo=1/0/N:23,24,17,18,19,20,27,25,26,21,22,12,13,15,16,11,14,6,7,8,9,10,2,4,3,5,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s4;s4;s3;;s6s11;s7s11;;s8s14;s9s14;s6;s7;s8;s9;s10;s10;s11;s14;s21;s22;s25s26;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000144831 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C26H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2775999999998 0 1 AuxInfo=1/0/N:23,24,17,18,19,20,27,25,26,21,22,12,13,15,16,11,14,6,7,8,9,10,2,4,3,5,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s4;s4;s3;;s6s11;s7s11;;s8s14;s9s14;s6;s7;s8;s9;s10;s10;s11;s14;s21;s22;s25s26;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31068.inp" -scrdir="/scratch/" chk=000144831-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 000144831 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 16 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000050 0.124646 0.023351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.293229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2426.7622909782 326 760 326 96 96 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 55 55 55 1.00e+00 60 F C26H28O 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 0 0 0 0 0 0 328.2775999999998 AuxInfo=1/0/N:23,24,17,18,19,20,27,25,26,21,22,12,13,15,16,11,14,6,7,8,9,10,2,4,3,5,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:55OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s2;s4;s4;s3;;s6s11;s7s11;;s8s14;s9s14;s6;s7;s8;s9;s10;s10;s11;s14;s21;s22;s25s26;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s1;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111953 0.1284802 0.1139750 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= 23871 NPrTT= 120946 LenC2= 20746 LenP2D= 63750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.34D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 310 310 311 311 311 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1080.82534727653 -1080.99503599783 -0.169688721305 -1081.26327472602 -0.268238728189 -1080.77864358128 0.484631144741 -1081.27029595630 -0.491652375017 -1081.32687488431 -0.056578928013 -1081.32712560665 -0.000250722336 -1081.32731167060 -0.000186063948 -1081.32731609086 -0.000004420267 -1081.32728723595 0.000028854911 -1081.32730211000 -0.000014874051 -1081.32729288903 0.000009220973 -1081.32730423509 -0.000011346060 -1081.32730463129 -0.000000396198 -1081.32730463868 -0.000000007393 -1081.32730463888 -0.000000000203 -1081.32730463891 -0.000000000029 -1081.32730463900 -0.000000000091 -1081.32730464 18 1.075544144690e+03 -7.365545395952e+03 2.781911655645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 402653184 MDV= 402434483 LenX= 402434483 LenY= 402327766 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652304 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= 760000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 6.80D+02 1.29D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.42D+02 2.74D+00. 165 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 6.04D-01 5.70D-02. 165 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.83D-04 9.64D-04. 95 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 3.17D-08 1.18D-05. 9 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 3.36D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 3.35D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 767 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.592 3.822 261.323 -9.398 3.242 241.782 644.085 3.215 508.850 -35.169 10.341 476.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16507.900S 2017-07-22T04:59:14.000+02:00 -18.78503 -9.95757 -9.92145 -9.91987 -9.91881 -9.91553 -9.91137 -9.90142 -9.90123 -9.90002 -9.89810 -9.89804 -9.89782 -9.89768 -9.89765 -9.89728 -9.89552 -9.89427 -9.89354 -9.89290 -9.89255 -9.88636 -9.88111 -9.88088 -9.88068 -9.87555 -9.87430 -0.95949 -0.78925 -0.77673 -0.76330 -0.72683 -0.71225 -0.70993 -0.69197 -0.68310 -0.66486 -0.65418 -0.63467 -0.62719 -0.61844 -0.61429 -0.59655 -0.59341 -0.55254 -0.53479 -0.52628 -0.52082 -0.50555 -0.50061 -0.48813 -0.47020 -0.44909 -0.43824 -0.43060 -0.41752 -0.40597 -0.39796 -0.38941 -0.38220 -0.37887 -0.37332 -0.37016 -0.36833 -0.36450 -0.36275 -0.36136 -0.36059 -0.35680 -0.35323 -0.35145 -0.35002 -0.34512 -0.34304 -0.33867 -0.33680 -0.32582 -0.32266 -0.31775 -0.31070 -0.30589 -0.30114 -0.29728 -0.29411 -0.28854 -0.28775 -0.27874 -0.27609 -0.27188 -0.23440 -0.22032 -0.21623 -0.21313 -0.19553 -0.19475 -0.17139 -0.05704 -0.03941 -0.03605 -0.02755 -0.02000 -0.01387 0.02198 0.04424 0.07225 0.08013 0.08487 0.09154 0.09628 0.09882 0.10630 0.10851 0.11129 0.11523 0.12698 0.13209 0.13369 0.13478 0.13855 0.14196 0.14527 0.14785 0.15277 0.15309 0.15770 0.15854 0.16245 0.16513 0.16678 0.17009 0.17361 0.17601 0.17655 0.17797 0.18000 0.18549 0.18842 0.19273 0.19817 0.19914 0.21405 0.21924 0.22261 0.22573 0.22878 0.23695 0.24084 0.24118 0.25018 0.25089 0.25711 0.26167 0.26730 0.26952 0.27018 0.27502 0.27982 0.28347 0.28889 0.29295 0.29572 0.30859 0.30979 0.31672 0.31843 0.32423 0.32563 0.33797 0.33848 0.34578 0.34981 0.35203 0.35925 0.36443 0.36723 0.37887 0.38047 0.38168 0.38771 0.38992 0.39235 0.39802 0.40039 0.40433 0.41036 0.41452 0.41565 0.41958 0.42452 0.42672 0.43227 0.43594 0.44317 0.44541 0.44800 0.45180 0.45661 0.46471 0.47021 0.47214 0.47783 0.48433 0.48769 0.49477 0.50524 0.51162 0.51639 0.53173 0.53670 0.54276 0.54936 0.55156 0.55920 0.57284 0.57624 0.58472 0.58816 0.59560 0.60329 0.61490 0.62202 0.63013 0.63577 0.64419 0.64895 0.65763 0.66592 0.67224 0.69138 0.69414 0.70610 0.72131 0.73944 0.75596 0.76075 0.77826 0.78787 0.78946 0.79813 0.81677 0.84960 0.86713 0.87823 0.88989 0.89943 0.90692 0.92085 0.92292 0.93826 0.95020 0.95614 0.96454 0.96811 0.97842 1.00163 1.01218 1.02535 1.02994 1.04307 1.04987 1.05859 1.06628 1.07220 1.07955 1.08204 1.08610 1.09937 1.11129 1.11979 1.12687 1.13143 1.14774 1.15901 1.15997 1.17751 1.18334 1.20009 1.20221 1.21366 1.22688 1.25143 1.25711 1.26381 1.27183 1.28918 1.29384 1.30573 1.31761 1.33130 1.33416 1.34113 1.35600 1.39123 1.39825 1.42929 1.43558 1.47341 1.55462 1.80818 22.29771 22.43928 22.45065 22.54475 22.56883 22.57612 22.60593 22.61124 22.62144 22.63188 22.64105 22.64715 22.65600 22.66394 22.66910 22.67876 22.69733 22.70502 22.71590 22.72661 22.74293 22.75392 22.79519 22.80514 22.82128 22.85149 41.55644 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 50 51 52 53 54 55 O C C C 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 H H H H H H H H -0.420361 0.113509 0.092328 -0.022183 0.026266 0.338803 0.353676 0.366687 0.333134 0.291861 0.482610 -0.632994 -0.638158 0.474229 -0.619019 -0.620438 -0.864877 -0.876505 -0.868112 -0.834468 -0.403445 -0.405080 -0.821264 -0.815544 -0.246022 -0.247878 -0.258137 0.233016 0.233889 0.239306 0.240408 0.252671 0.224163 0.237440 0.238213 0.221862 0.245796 0.226056 0.266450 0.242796 0.228629 0.241589 0.241643 0.255933 0.254996 0.221260 0.221823 0.232611 0.236896 0.225949 0.224811 0.362691 0.222613 0.222599 0.225274 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 O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.057670 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