Gaussian 09 GINC-KIMIK2027 CBGUSER 000133370 EM64L-G09RevD.01 8-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 340.24369999999976 0 1 AuxInfo=1/0/N:22,20,18,27,25,26,23,24,7,15,13,11,17,6,12,19,21,5,8,14,10,16,9,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53O1OOO1CCCC3C3C3CC3C3C3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8s9;s7;s8;s10;s2s12;s13s14;s3s4s11;s3;s17;s2;s18;s19;s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s7;s7;s11;s11;s12;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-752.inp" -scrdir="/scratch/" chk=000133370.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 000133370 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 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 1 1 1 1 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 9 14 19 16 17 16 6 7 9 28 8 29 30 11 31 32 10 12 10 13 16 33 34 14 35 15 36 15 37 18 38 39 20 40 41 21 42 43 22 44 45 23 24 46 47 48 25 49 26 50 27 51 27 52 53 1.2178 1.3628 1.426 1.3663 1.4312 1.2233 1.5462 1.5194 1.5184 1.0974 1.4959 1.0948 1.095 1.5269 1.0979 1.0981 1.3889 1.3855 1.4544 1.3827 1.5117 1.0959 1.0947 1.399 1.0834 1.3948 1.0839 1.4051 1.0871 1.5222 1.0962 1.0962 1.526 1.0974 1.0971 1.5006 1.0982 1.098 1.5202 1.0962 1.0963 1.3949 1.395 1.0947 1.0944 1.0946 1.3949 1.0868 1.3948 1.0868 1.3946 1.0862 1.395 1.086 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 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 A98 14 16 6 6 6 7 7 9 5 5 5 8 8 29 5 5 5 11 11 31 6 6 10 1 1 5 8 8 9 7 7 7 16 16 33 8 8 14 10 10 15 2 2 12 13 13 14 3 3 4 3 3 3 18 18 38 17 17 17 20 20 40 2 2 2 21 21 42 18 18 18 22 22 44 19 19 23 20 20 20 46 46 47 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 17 7 9 28 9 28 28 8 29 30 29 30 30 11 31 32 31 32 32 10 12 12 5 10 10 9 13 13 16 33 34 33 34 34 14 35 35 15 36 36 12 15 15 14 37 37 4 11 11 18 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 22 44 45 44 45 45 23 24 24 46 47 48 47 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 117.0079 115.4884 112.6175 104.8906 109.5763 111.2203 110.7374 107.5287 104.1439 112.8134 110.5841 109.2413 110.8428 109.1407 111.5249 109.5813 110.4158 109.415 110.0304 105.7033 112.9515 127.3298 119.7136 126.6255 123.9397 109.4322 108.327 123.0318 128.6412 112.0023 109.6586 110.7831 107.9456 107.4409 108.908 118.6137 116.949 124.4368 117.3244 121.8734 120.8022 119.6622 119.5834 120.7544 120.562 119.5027 119.9353 125.8977 108.8675 125.2348 108.8451 109.2779 109.1981 110.0987 110.1227 109.2785 111.6728 109.2096 109.4167 110.2518 110.3018 105.8127 109.0487 110.9366 110.8021 108.1797 108.5733 109.2298 111.4991 109.8469 109.8883 109.2391 109.0455 107.2194 119.9964 120.0042 119.9994 111.0058 110.2656 110.993 108.0749 108.3092 108.0861 120.0031 120.7092 119.2875 119.9928 120.7255 119.2815 119.9983 120.0053 119.9964 120.0008 120.0113 119.9879 120.0055 120.0066 119.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 17 17 16 16 16 7 7 7 9 9 9 28 28 28 6 6 6 9 9 9 28 28 28 6 6 7 7 28 28 5 5 29 29 30 30 5 5 5 31 31 31 32 32 32 6 6 12 12 6 6 10 10 1 1 5 5 8 8 9 9 7 7 33 33 34 34 8 8 35 35 10 10 36 36 2 2 12 12 3 3 3 38 38 38 39 39 39 17 17 17 40 40 40 41 41 41 2 2 42 42 43 43 18 18 18 44 44 44 45 45 45 19 19 24 24 19 19 23 23 21 21 49 49 21 21 50 50 23 23 51 51 24 24 52 52 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 14 14 19 19 19 16 16 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 12 15 21 42 43 4 11 18 38 39 8 29 30 8 29 30 8 29 30 11 31 32 11 31 32 11 31 32 1 10 1 10 1 10 10 12 10 12 10 12 16 33 34 16 33 34 16 33 34 9 13 9 13 14 35 14 35 8 13 8 13 15 36 15 36 3 4 3 4 3 4 2 15 2 15 14 37 14 37 13 37 13 37 20 40 41 20 40 41 20 40 41 22 44 45 22 44 45 22 44 45 23 24 23 24 23 24 46 47 48 46 47 48 46 47 48 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 53 -0.0512 -179.9935 -178.7087 -59.6629 61.8427 0.0079 -179.9596 -179.9992 -59.7311 59.7513 125.9693 7.6301 -114.9139 4.8704 -113.4688 123.9872 -110.3011 131.3598 8.8157 64.3116 -174.3856 -58.3502 -178.2756 -56.9727 59.0626 -58.7718 62.531 178.5663 175.8494 -4.7163 53.8351 -126.7306 -67.5626 111.8718 -3.6648 177.1698 117.0969 -62.0685 -122.6053 58.2293 178.6467 58.8294 -61.4114 57.2472 -62.57 177.1892 -58.4709 -178.2881 61.4711 0.7688 -179.2048 -179.9953 0.0311 179.2132 -0.5276 0.0981 -179.6427 -177.9516 2.02 2.5956 -177.4327 -0.1211 179.9693 179.911 0.0014 178.9469 -1.0208 -60.2383 119.7939 57.0703 -122.8975 179.9234 -0.1349 -0.3567 179.585 0.082 -179.9228 179.9925 -0.0123 179.9858 -0.0094 0.044 -179.9511 -179.3485 -57.1467 58.2432 60.8918 -176.9064 -61.5165 -59.672 62.5298 177.9197 178.2374 -60.5182 57.2091 56.636 177.8804 -64.3923 -59.8628 61.3815 179.1089 -89.9863 89.9991 149.2643 -30.7504 30.8362 -149.1785 -60.3441 179.9166 60.1716 178.0584 58.3191 -61.4259 61.1747 -58.5646 -178.3096 179.9939 0.1442 0.0085 -179.8412 -179.9939 -0.1434 -0.0085 179.8419 -0.01 -179.952 179.8419 -0.1001 0.01 179.9523 -179.8426 0.0998 0.0114 -179.979 179.9534 -0.037 -0.0114 179.979 -179.9538 0.0367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 318 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 53 53 53 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= 117048 LenC2= 15541 LenP2D= 47014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.75D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00086 0.00169 0.00194 0.00375 0.00446 0.00497 0.00515 0.01045 0.01243 0.01384 0.01579 0.01614 0.01947 0.02080 0.02109 0.02149 0.02150 0.02156 0.02156 0.02158 0.02158 0.02158 0.02160 0.02175 0.02219 0.02236 0.02269 0.02419 0.02487 0.02823 0.03534 0.03709 0.03719 0.03768 0.04020 0.04207 0.04501 0.04616 0.04876 0.04912 0.04992 0.05267 0.05477 0.05569 0.05582 0.05626 0.05771 0.06296 0.06773 0.06901 0.08200 0.08333 0.08397 0.08416 0.08977 0.09266 0.10962 0.11535 0.12097 0.12185 0.12229 0.13432 0.13675 0.13801 0.14535 0.15423 0.15993 0.15996 0.16000 0.16000 0.16001 0.16008 0.16029 0.16099 0.16144 0.16328 0.20475 0.21317 0.21591 0.21989 0.22003 0.22040 0.22195 0.22214 0.22350 0.23044 0.23331 0.23458 0.23509 0.24500 0.24691 0.24896 0.24968 0.25144 0.25959 0.27139 0.27385 0.29254 0.29585 0.30001 0.30111 0.30325 0.30549 0.31308 0.31712 0.32377 0.33010 0.33825 0.33856 0.33946 0.33955 0.33981 0.33996 0.34017 0.34066 0.34095 0.34122 0.34129 0.34137 0.34223 0.34248 0.34289 0.34301 0.34324 0.34707 0.35159 0.35182 0.35185 0.35263 0.35271 0.35287 0.35482 0.35708 0.37099 0.39039 0.41025 0.41570 0.42220 0.42475 0.43605 0.44870 0.46106 0.46337 0.46498 0.46514 0.47479 0.47821 0.50181 0.51672 0.56419 0.94575 0.95593 RFO step: Lambda=-1.54094804D-08. 1 2 3 0.00486012 0.00001811 0.00000000 0.00001085 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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-0.00005 -0.00003 0.00010 0.00007 0.00002 0.00000 2.38612 2.64112 2.81750 2.64080 2.82768 2.36836 2.94927 2.91946 2.93678 2.09937 2.88273 2.09464 2.08933 2.92003 2.09012 2.09021 2.67619 2.66133 2.79290 2.68085 2.87317 2.08596 2.09697 2.68586 2.06747 2.64785 2.06885 2.69876 2.06735 2.88801 2.08990 2.09026 2.92475 2.09221 2.09186 2.85206 2.09494 2.09380 2.91692 2.09557 2.09567 2.67715 2.67901 2.09036 2.08838 2.09027 2.67026 2.07263 2.66826 2.07236 2.67220 2.07013 2.67388 2.07020 2.07067 2.05457 2.02425 2.01569 1.83790 1.91160 1.95331 1.88925 1.84884 1.83170 1.92874 1.96704 1.92382 1.95004 1.86366 1.95946 1.89171 1.92024 1.91965 1.90631 1.86403 1.93935 2.23606 2.10756 2.17728 2.22452 1.88134 1.92297 2.11155 2.24866 1.95987 1.94804 1.91480 1.90670 1.86580 1.86439 2.06128 2.10138 2.12051 2.07482 2.09253 2.11583 2.17167 1.99629 2.11522 2.09589 2.12891 2.05839 2.14624 1.93831 2.19848 1.87174 1.89016 1.89353 1.95988 1.96095 1.88547 1.94821 1.90777 1.90766 1.91627 1.91615 1.86590 1.88219 1.89118 1.89750 1.94550 1.94326 1.90286 1.96166 1.91024 1.91027 1.91111 1.91124 1.85633 2.10326 2.10010 2.07980 1.93749 1.94321 1.93755 1.88209 1.87892 1.88195 2.10341 2.08674 2.09302 2.10274 2.08600 2.09442 2.09396 2.09361 2.09562 2.09471 2.09372 2.09475 2.09175 2.09584 2.09560 -0.00846 3.13469 -3.12297 -1.01478 1.05108 0.01327 -3.11050 3.11078 -1.05362 0.98879 2.30367 0.23002 -1.85356 0.13949 -1.93416 2.26544 -1.84170 2.36783 0.28424 1.24244 -2.91681 -0.88448 -2.93825 -0.81431 1.21802 -0.90722 1.21671 -3.03414 3.02358 -0.12803 0.82044 -2.33117 -1.23490 1.89668 -0.10790 3.05612 1.96906 -1.15011 -2.24490 0.91911 -2.98358 1.15166 -0.91138 1.19170 -0.95624 -3.01928 -0.84874 -2.99669 1.22346 0.02819 -3.11235 -3.13394 0.00871 3.11609 -0.02042 -0.00115 -3.13767 -3.08677 0.05367 0.06520 -3.07755 -0.00985 3.13558 3.13300 -0.00474 -2.52039 0.63968 -0.34938 2.81069 1.66199 -1.46112 3.13819 -0.00507 -0.00854 3.13140 0.00361 -3.13659 3.14131 0.00110 -3.13925 0.00101 0.00385 -3.13908 3.13978 -1.02004 1.01665 1.06544 -3.09439 -1.05770 -1.06429 1.05907 3.09576 3.13967 -1.01604 1.01201 1.02123 -3.13448 -1.10643 -1.02530 1.10218 3.13023 -1.69613 1.43733 2.51322 -0.63650 0.38413 -2.76559 -1.04409 -3.14112 1.04518 3.11212 1.01508 -1.08180 1.08301 -1.01402 -3.11091 3.13304 -0.00198 -0.00052 -3.13554 -3.13073 0.00245 0.00284 3.13602 -0.00085 3.14121 3.13415 -0.00697 -0.00380 3.13989 -3.13694 0.00674 -0.00009 3.14067 3.14103 -0.00139 0.00241 -3.13836 -3.14128 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.032858 0.004860 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.566631e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 9 14 19 16 17 16 6 7 9 28 8 29 30 11 31 32 10 12 10 13 16 33 34 14 35 15 36 15 37 18 38 39 20 40 41 21 42 43 22 44 45 23 24 46 47 48 25 49 26 50 27 51 27 52 53 1.2627 1.3976 1.491 1.3975 1.4963 1.2533 1.5607 1.5449 1.5541 1.1109 1.5255 1.1084 1.1056 1.5452 1.106 1.1061 1.4162 1.4083 1.478 1.4186 1.5204 1.1038 1.1097 1.4213 1.0941 1.4012 1.0948 1.4281 1.094 1.5283 1.1059 1.1061 1.5477 1.1072 1.107 1.5092 1.1086 1.108 1.5436 1.1089 1.109 1.4167 1.4176 1.1062 1.1051 1.1061 1.413 1.0968 1.412 1.0967 1.4141 1.0955 1.4149 1.0955 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 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 A98 14 16 6 6 6 7 7 9 5 5 5 8 8 29 5 5 5 11 11 31 6 6 10 1 1 5 8 8 9 7 7 7 16 16 33 8 8 14 10 10 15 2 2 12 13 13 14 3 3 4 3 3 3 18 18 38 17 17 17 20 20 40 2 2 2 21 21 42 18 18 18 22 22 44 19 19 23 20 20 20 46 46 47 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 17 7 9 28 9 28 28 8 29 30 29 30 30 11 31 32 31 32 32 10 12 12 5 10 10 9 13 13 16 33 34 33 34 34 14 35 35 15 36 36 12 15 15 14 37 37 4 11 11 18 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 22 44 45 44 45 45 23 24 24 46 47 48 47 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 117.7192 115.983 115.4954 105.3029 109.5223 111.9206 108.2456 105.9264 104.9475 110.5051 112.7037 110.2275 111.7313 106.7805 112.2686 108.3876 110.0238 109.987 109.2222 106.8011 111.1163 128.1171 120.7544 124.7495 127.4562 107.7914 110.178 120.983 128.8389 112.2923 111.6146 109.7105 109.2435 106.9035 106.8228 118.1027 120.402 121.4947 118.8787 119.8934 121.2275 124.4284 114.3781 121.1934 120.0851 121.9785 117.9364 122.9697 111.0558 125.9656 107.2422 108.2978 108.4947 112.2932 112.3532 108.0275 111.627 109.3029 109.3014 109.7952 109.7873 106.9089 107.84 108.3707 108.7042 111.4651 111.347 109.0251 112.3951 109.4509 109.4505 109.4978 109.5047 106.3598 120.5022 120.3331 119.163 111.0086 111.337 111.0142 107.8361 107.655 107.8283 120.5155 119.5599 119.9236 120.4804 119.5191 119.9988 119.9761 119.9554 120.0685 120.0159 119.9616 120.0224 119.8489 120.0816 120.0695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 17 17 16 16 16 7 7 7 9 9 9 28 28 28 6 6 6 9 9 9 28 28 28 6 6 7 7 28 28 5 5 29 29 30 30 5 5 5 31 31 31 32 32 32 6 6 12 12 6 6 10 10 1 1 5 5 8 8 9 9 7 7 33 33 34 34 8 8 35 35 10 10 36 36 2 2 12 12 3 3 3 38 38 38 39 39 39 17 17 17 40 40 40 41 41 41 2 2 42 42 43 43 18 18 18 44 44 44 45 45 45 19 19 24 24 19 19 23 23 21 21 49 49 21 21 50 50 23 23 51 51 24 24 52 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 14 14 19 19 19 16 16 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 12 15 21 42 43 4 11 18 38 39 8 29 30 8 29 30 8 29 30 11 31 32 11 31 32 11 31 32 1 10 1 10 1 10 10 12 10 12 10 12 16 33 34 16 33 34 16 33 34 9 13 9 13 14 35 14 35 8 13 8 13 15 36 15 36 3 4 3 4 3 4 2 15 2 15 14 37 14 37 13 37 13 37 20 40 41 20 40 41 20 40 41 22 44 45 22 44 45 22 44 45 23 24 23 24 23 24 46 47 48 46 47 48 46 47 48 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 -0.4337 179.6339 -178.9954 -58.2024 60.1617 0.7592 -178.2195 178.2046 -60.3977 56.6231 132.024 13.2139 -106.1659 8.0176 -110.7925 129.8277 -105.4892 135.7007 16.321 71.1779 -167.1306 -50.6852 -168.3523 -46.6608 69.7846 -51.986 69.7056 -173.849 173.2189 -7.3584 46.9803 -133.5969 -70.7813 108.6415 -6.2023 175.0801 112.7944 -65.9232 -128.645 52.6374 -170.9625 65.9725 -52.2325 68.2638 -54.8011 -173.0062 -48.6437 -171.7087 70.0863 1.6209 -178.3254 -179.5532 0.5006 178.5398 -1.1799 -0.0681 -179.7878 -176.8508 3.0901 3.7467 -176.3125 -0.5671 179.6562 179.4977 -0.279 -144.4292 36.6295 -20.0413 161.0175 95.2023 -83.7389 179.785 -0.287 -0.4986 179.4294 0.2106 -179.7081 179.9843 0.0655 -179.8487 0.0733 0.2165 -179.8615 179.9277 -58.4128 58.2793 61.0771 -177.2634 -60.5714 -60.9448 60.7147 177.4067 179.919 -58.1855 58.015 58.5446 -179.5599 -63.3595 -58.7139 63.1816 179.382 -96.6782 82.844 144.4857 -35.992 22.4968 -157.981 -59.807 -179.9569 59.8993 178.3241 58.1742 -61.9696 62.0662 -58.0837 -178.2275 179.4923 -0.129 -0.0354 -179.6568 -179.3684 0.153 0.1601 179.6815 -0.0398 179.9814 179.5802 -0.3987 -0.2094 179.9061 -179.7286 0.387 -0.0085 179.9429 179.9703 -0.0782 0.1324 -179.819 -179.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:22,20,18,27,25,26,23,24,7,15,13,11,17,6,12,19,21,5,8,14,10,16,9,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53O1OOO1CCCC3C3C3CC3C3C3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8s9;s7;s8;s10;s2s12;s13s14;s3s4s11;s3;s17;s2;s18;s19;s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s7;s7;s11;s11;s12;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2968226 0.0485797 0.0429374 -9.97598 -9.96574 -9.96257 -9.94667 -9.91943 -9.91849 -9.91225 -9.91123 -9.91111 -9.91097 -9.91050 -9.91036 -9.90881 -9.90663 -9.90641 -9.90613 -9.90515 -9.89605 -9.89458 -9.89424 -9.89298 -9.88157 -1.02911 -1.00655 -0.95951 -0.94921 -0.81379 -0.79796 -0.76366 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-0.00020 -0.01079 0.00345 0.00002 0.00052 0.00004 -0.00153 0.00644 0.00816 0.00028 0.00048 0.00054 0.00068 0.00073 0.00136 -0.00142 -0.00047 0.00213 0.01117 0.00092 0.00003 0.00003 -0.00033 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00007 0.00002 0.00091 0.00001 -0.00116 0.00018 0.00007 0.00058 0.00132 0.00265 0.00029 0.00157 -0.00015 0.00001 -0.00014 0.00005 0.00000 0.00010 0.00000 0.00000 0.00003 0.00000 -0.00005 -0.00187 -0.00074 -0.00003 0.00077 -0.00547 0.00035 -0.00006 0.00006 0.00098 0.00116 0.00005 0.00306 0.00578 -0.00804 -0.00098 0.00194 0.00319 -0.00008 -0.00558 -0.00524 0.00565 -0.00780 -0.00186 -0.00312 0.02943 -0.05263 -0.00197 -0.02170 0.00563 -0.02802 0.02988 0.01625 -0.04049 0.00031 -0.00467 -0.04026 -0.00699 0.00255 -0.03909 0.00004 -0.02982 -0.10892 -0.03288 0.00276 -0.00051 0.00668 -0.00334 0.02835 0.04071 -0.03270 -0.06917 -0.04442 -0.01866 0.10325 -0.04845 -0.05103 -0.01617 0.00184 0.03009 -0.02408 -0.00154 0.03476 -0.00098 0.00009 0.00007 -0.00454 -0.00005 0.00014 0.00035 0.00039 -0.00005 0.01754 0.00020 -0.00009 -0.00033 0.00087 -0.14434 0.03172 -0.18155 -0.08168 -0.45564 -0.20175 -0.07277 0.31728 0.26154 0.09177 -0.23879 -0.11464 -0.36343 -0.47597 0.02348 -0.14302 -0.03879 0.25193 0.02160 -0.04666 0.18417 0.11197 0.09103 0.07811 0.21399 -0.33697 0.00880 0.02416 -0.17706 0.17062 0.14792 0.13483 0.24634 -0.02335 -0.33678 -0.38235 0.00902 0.12448 -0.21915 0.86179 0.52474 -0.06905 0.19336 -0.04128 0.03009 -0.06974 -0.09182 -0.13867 0.06201 -0.12522 0.19780 -0.04340 0.18166 -0.16511 -0.42141 -0.53545 0.05117 0.05668 0.06151 0.04733 0.01937 -0.14314 -0.19075 0.11700 -0.17308 0.15478 -0.61274 -0.40292 -0.55703 -0.53643 -0.25869 -0.39826 -0.56369 0.30667 0.74764 2.40206 -0.12325 0.77933 0.35387 -1.11677 -0.14989 0.15791 0.29068 -0.06061 -0.13391 0.24899 -0.25894 -0.03932 0.12038 -0.17820 0.16626 0.05214 -0.08450 0.12195 0.24972 -0.17570 0.15135 -0.06477 0.17097 0.05799 -0.08652 -0.08892 -0.09151 0.21396 0.13641 -0.06596 0.10120 0.02676 -0.09471 0.35992 0.45385 0.40509 -1.41616 3.58450 0.17785 0.72409 0.31093 0.37617 -0.17669 -0.25379 0.10032 0.46587 0.07317 -0.16496 -0.01940 -0.14694 -0.18620 0.37158 0.15329 -0.09277 0.11639 -0.07443 0.01988 0.01546 -0.00109 0.05780 0.19341 0.16569 0.01320 0.04744 -0.39931 0.30824 -0.14734 -0.68232 -0.36002 -0.53609 -0.48221 0.13552 -0.01110 0.11892 -0.37841 -0.48366 -0.30811 0.02572 0.09994 0.31866 0.05109 0.47725 -0.14470 0.27002 -1.67589 0.24009 -0.07728 0.15138 0.20131 0.19021 -0.59668 0.73620 -1.57923 0.44952 -0.82802 -0.56691 -0.70046 -0.00272 0.50032 0.15563 3.30793 0.18668 0.06239 -0.33202 0.01146 0.00445 0.03328 0.58954 -0.64551 -2.02200 -0.51930 0.00807 -0.05325 -0.00506 0.10180 -0.02941 -0.08169 0.00157 0.00150 0.10404 -0.03650 -0.00032 -0.00413 -0.00041 0.01735 -0.05186 -0.06328 0.00022 0.01270 -0.03198 -0.02887 -0.02742 -0.02725 0.02578 0.01436 -0.01780 -0.02253 -0.01972 -0.00021 -0.00052 0.00439 -0.00024 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 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 1 -1.3854 -6.2974 -2.2412 6.8264 -132.6208 -173.9496 -156.4207 -7.7981 -5.7049 -6.8841 21.7095 -19.6192 -2.0903 -7.7981 -5.7049 -6.8841 -61.8207 -23.4048 -3.5858 -68.9581 -136.2186 -39.7174 -68.5197 2.3769 15.4480 -19.6608 -24150.7590 -4618.4848 -608.7263 436.7511 57.9866 -44.0564 -33.1920 -14.5384 -37.3815 -5120.0666 -4553.7875 -790.1416 -248.9489 -84.3367 129.7389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:22,20,18,27,25,26,23,24,7,15,13,11,17,6,12,19,21,5,8,14,10,16,9,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53O1OOO1CCCC3C3C3CC3C3C3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8s9;s7;s8;s10;s2s12;s13s14;s3s4s11;s3;s17;s2;s18;s19;s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s7;s7;s11;s11;s12;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4508947 0.0409298 0.0385786 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= 288 288 288 288 288 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 117048 LenC2= 15064 LenP2D= 45752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.55D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 282 283 284 284 284 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1190.84173032307 -1190.86769905052 -0.025968727445 -1191.19891727142 -0.331218220904 -1190.86263297550 0.336284295924 -1191.34372409757 -0.481091122067 -1191.37511765893 -0.031393561369 -1191.37783043032 -0.002712771383 -1191.37805116836 -0.000220738039 -1191.37806617905 -0.000015010690 -1191.37812470079 -0.000058521739 -1191.37813645586 -0.000011755077 -1191.37813016372 0.000006292146 -1191.37814002028 -0.000009856567 -1191.37814024470 -0.000000224417 -1191.37814025223 -0.000000007533 -1191.37814025242 -0.000000000188 -1191.37814025253 -0.000000000109 -1191.37814025 17 1.187374248103e+03 -7.105535358965e+03 2.562627109191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. -5.45052811e-01 -2.47759877e+00 -8.81753326e-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 50 51 52 53 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 1 1 1 1 1 1 0.030236174 0.063230053 0.013320445 -0.024991460 0.020916319 0.011047199 -0.007636449 -0.007492023 -0.015651601 0.016952086 0.016747969 0.035435744 -0.000277753 -0.011507596 0.002078254 -0.000015854 0.004406754 -0.006380902 0.010071370 0.003967092 0.000085082 -0.010729117 -0.007304350 -0.000909593 -0.019080513 -0.027849061 -0.008073517 0.019356489 -0.003348841 -0.005286496 0.000045073 0.005828274 0.006108458 0.014026557 -0.009468731 -0.005417707 -0.017298324 0.003598574 0.005173094 0.010304083 -0.006246125 -0.003667083 -0.011048745 0.013725345 0.006184465 -0.030043021 -0.001789586 -0.029070580 0.024870788 -0.012341884 0.006232080 -0.006066389 0.003197749 -0.000900659 -0.011135209 -0.025266660 -0.005242628 -0.001409019 -0.000072516 -0.001161088 0.013134890 0.006831831 -0.000223531 0.004767359 -0.002900629 0.000457382 0.001520989 -0.003050640 0.009331277 -0.002038734 0.002197834 -0.009462627 -0.003072263 -0.004520052 0.010863788 -0.007129298 0.001103981 -0.009465552 -0.011959245 -0.004450396 0.000858767 0.004859586 0.002306184 -0.005633956 0.005168428 -0.005955300 0.002122171 0.000151399 -0.007293224 -0.004399196 0.002091843 0.004501124 0.000877359 -0.002365516 -0.001694382 0.004847160 0.000712815 -0.002244743 -0.007889511 -0.002546781 -0.006370371 -0.005030805 -0.005091130 -0.006198791 -0.000645088 0.002159378 0.006466138 0.001421713 -0.006290295 -0.000800624 0.001058013 0.003746177 0.005904038 0.003744265 0.000175898 0.000803775 0.007838068 -0.003907942 -0.005752012 0.000846806 0.002139030 0.002708915 -0.006121403 0.005918673 0.001149904 -0.005970778 0.007676747 -0.001651997 0.003249816 0.004239845 0.006617959 0.001653727 -0.001407044 -0.000461506 0.007984691 -0.003703213 -0.006062459 -0.000946030 0.006550879 -0.003568390 0.001561878 0.001620366 0.000686401 -0.007052618 0.005381701 0.000587112 0.004181575 0.003619180 0.003110166 -0.004906017 -0.001972703 -0.002695864 0.005536105 -0.004094559 0.000243481 -0.005112938 -0.006187228 -0.002478220 0.000522522 0.063230053 0.010500186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1191.40543484769 -1191.40558449190 -0.000149644207 -1191.40566762133 -0.000083129436 -1191.40567580902 -0.000008187682 -1191.40567126819 0.000004540822 -1191.40567705754 -0.000005789346 -1191.40567727479 -0.000000217250 -1191.40567727873 -0.000000003942 -1191.40567727953 -0.000000000802 -1191.40567727962 -0.000000000083 -1191.40567727961 0.000000000002 -1191.40567728 11 1.185431255402e+03 -7.000957950444e+03 2.511664442450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804960 -18.801803 -18.756181 -18.742451 -10.024135 -9.981536 -9.975245 -9.970556 -9.950487 -9.930766 -9.928566 -9.919118 -9.918847 -9.918767 -9.918570 -9.918169 -9.917888 -9.917801 -9.913738 -9.913249 -9.913212 -9.912841 -9.909161 -9.899660 -9.899068 -9.898474 -9.886052 -1.002194 -0.979549 -0.935714 -0.924820 -0.802956 -0.790372 -0.753673 -0.731638 -0.721485 -0.709143 -0.692373 -0.686345 -0.673241 -0.656497 -0.634264 -0.619210 -0.590824 -0.571164 -0.559059 -0.551221 -0.537046 -0.526407 -0.524810 -0.499445 -0.496595 -0.476815 -0.472317 -0.447808 -0.443636 -0.441339 -0.437406 -0.429502 -0.421085 -0.417236 -0.404714 -0.399764 -0.398436 -0.393514 -0.386996 -0.385546 -0.383708 -0.376805 -0.373456 -0.367978 -0.356910 -0.351413 -0.349188 -0.343895 -0.339949 -0.332884 -0.329594 -0.324686 -0.320117 -0.314052 -0.312368 -0.310909 -0.305459 -0.300915 -0.297310 -0.293914 -0.292508 -0.286614 -0.285604 -0.272724 -0.253485 -0.237945 -0.237155 -0.235613 -0.223447 -0.206277 -0.191593 -0.082551 -0.058355 -0.049016 -0.048653 -0.042377 0.005397 0.046071 0.050262 0.072240 0.078795 0.081897 0.085538 0.088796 0.093516 0.094322 0.098443 0.103033 0.113682 0.121427 0.126796 0.127498 0.128184 0.129127 0.133342 0.137711 0.140365 0.143579 0.146496 0.147182 0.149740 0.153231 0.156790 0.165982 0.166758 0.174200 0.176298 0.180614 0.183108 0.183961 0.187682 0.192636 0.197530 0.202737 0.208738 0.210674 0.218664 0.225294 0.227779 0.236289 0.238443 0.244605 0.248648 0.255544 0.257403 0.258849 0.261855 0.264429 0.269221 0.270465 0.278128 0.279950 0.283921 0.289126 0.289986 0.292501 0.305181 0.306214 0.311584 0.315175 0.319287 0.320594 0.325218 0.327925 0.331282 0.336331 0.343430 0.348010 0.348929 0.351269 0.356790 0.357794 0.362102 0.364723 0.371963 0.376135 0.382399 0.385263 0.389556 0.392695 0.397022 0.400684 0.404255 0.407890 0.410770 0.414208 0.416996 0.423039 0.426561 0.432551 0.446280 0.450660 0.461071 0.468407 0.469645 0.474007 0.482676 0.485276 0.488024 0.495797 0.502120 0.507526 0.512798 0.514972 0.529825 0.545728 0.553800 0.561368 0.571037 0.590685 0.599308 0.608090 0.614021 0.622174 0.628942 0.643705 0.648039 0.655378 0.671560 0.695174 0.701603 0.721908 0.728817 0.755449 0.765561 0.780173 0.788318 0.791198 0.797269 0.819968 0.840055 0.845714 0.850777 0.859311 0.860631 0.877881 0.879300 0.899781 0.903924 0.907036 0.914000 0.918902 0.936448 0.956063 0.958912 0.974313 0.982408 0.987575 0.996002 1.003025 1.006619 1.014586 1.020066 1.022296 1.036005 1.056882 1.078458 1.080798 1.093131 1.096263 1.113893 1.122201 1.125664 1.130556 1.140300 1.142493 1.153390 1.174289 1.175902 1.184096 1.191292 1.208563 1.236380 1.245999 1.259975 1.291306 1.318991 1.329115 1.339331 1.409098 1.433581 1.467593 1.482406 1.510781 1.658346 1.709838 1.745263 1.799337 22.291945 22.320093 22.420726 22.481192 22.506295 22.508395 22.541217 22.551109 22.570200 22.580021 22.594348 22.601401 22.629856 22.640332 22.651434 22.656680 22.658027 22.679738 22.684228 22.710661 22.728442 22.767043 22.798894 41.508648 41.550384 41.554869 41.568722 29.115841 29.115636 29.117107 29.117039 15.956994 15.956915 15.954822 15.957635 15.958945 15.953211 15.954606 15.954907 15.954641 15.956134 15.954808 15.953189 15.956063 15.956078 15.954499 15.955520 15.956528 15.956637 15.951292 15.959173 15.957573 15.957317 15.957729 2.486695 2.525902 2.632414 2.815242 1.516535 1.503837 1.472463 1.449183 1.514666 1.532074 1.666694 1.607324 1.583463 1.566026 1.641909 1.558620 1.624509 1.569852 1.428819 1.488691 1.526839 1.345903 1.440869 1.266128 1.761952 1.414318 1.227914 1.420648 1.038276 1.195170 1.446121 1.008604 1.386015 1.481483 1.448763 1.363441 1.406400 1.361669 1.346377 1.384213 1.247004 1.324146 1.425823 1.348788 1.270714 1.292884 1.328991 1.431610 1.679464 1.152554 1.438921 1.577631 1.497816 1.466938 1.506049 1.387978 1.544317 1.364111 1.426742 1.597560 1.782771 1.200264 1.532710 1.706074 2.255630 1.150068 1.205474 1.176855 2.420276 1.768413 2.300194 1.855995 1.532770 1.386632 1.402077 2.264089 1.866705 1.940648 2.036447 1.284220 1.293679 1.234659 1.114359 1.092455 1.374156 1.342398 1.300021 1.321172 1.376547 1.131428 1.126300 1.436532 1.213959 1.226936 1.328995 1.414355 1.388349 1.477154 1.238013 1.287642 1.284271 1.375050 1.368436 1.673346 1.400955 0.856262 1.750518 1.516674 1.254330 1.269598 1.418802 1.363364 1.283050 1.731385 0.864643 1.657732 1.217500 1.627919 1.412064 1.652840 1.547074 1.294202 1.300971 1.249739 1.575876 1.590310 1.391484 1.479025 1.509538 1.671235 1.312496 1.434382 1.627413 1.381807 1.280525 1.485472 1.330156 1.343356 1.508028 1.471713 1.851613 1.776076 1.536699 1.569766 1.705196 1.838211 1.713702 1.679892 1.952993 1.741727 1.702941 1.656045 1.724984 1.786628 1.571370 1.846204 1.697647 1.748629 1.795567 1.989723 1.730857 1.772611 1.960187 1.922823 1.905321 2.227091 2.094761 1.936326 2.236055 1.829634 2.077560 2.065112 2.191698 2.113430 1.917346 2.109384 2.030753 1.891237 2.500535 2.304617 2.025545 2.660242 1.924329 1.975168 1.978939 1.868861 2.741786 2.113343 2.191461 1.907489 2.075046 2.680041 2.617534 2.847039 2.312538 2.517265 2.159559 1.879916 2.117022 2.611114 2.221615 2.761179 2.420242 2.294413 2.377954 2.373699 2.540797 2.495613 2.494497 2.739909 2.691304 2.893742 2.702353 2.728805 2.735279 2.803358 2.785970 2.844996 2.891873 2.850584 2.945160 2.846809 2.929261 3.007402 2.994815 2.928532 2.972931 2.970214 2.949792 2.980911 2.828196 2.769485 2.682700 2.952843 2.938893 2.712919 2.573118 2.714636 2.634009 2.625917 2.639488 2.904494 2.613709 2.785493 2.708671 3.014622 2.565217 2.672513 2.686605 2.811246 2.733481 2.891791 2.681731 2.944854 2.794602 2.668375 2.948563 2.824265 2.839381 2.816575 2.930521 2.889743 2.957744 2.966981 5.047199 5.186711 5.307811 5.373137 57.409666 57.408011 57.405720 57.411114 57.409544 57.411311 57.406525 57.413339 57.405393 57.404167 57.400812 57.411685 57.393405 57.397290 57.388527 57.393860 57.374772 57.386822 57.383489 57.389776 57.395719 57.381431 57.388277 105.850430 105.841405 105.841232 105.842903 1.185431255402D+03 PT15892.500S Sat Jul 8 19:28:15 2017 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 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 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 1.13244 0.85923 0.97284 0.83681 1.30621 1.08939 1.01041 0.40236 0.21584 0.34060 1.13224 0.85939 0.94287 0.88399 1.14525 1.04017 1.28324 0.32597 0.16726 0.43245 1.13232 0.85931 0.94860 0.87913 1.07552 1.16329 1.21755 0.22200 0.32979 0.40075 1.13248 0.85920 0.97564 0.84256 1.23454 1.10806 1.05631 0.39848 0.35024 0.24908 1.17423 0.81399 0.72268 0.58063 0.89235 0.86069 0.91094 0.04529 -0.01410 0.17733 1.17419 0.81412 0.72199 0.65467 0.87303 0.90536 0.93150 0.12043 0.16067 0.24145 1.17423 0.81421 0.72460 0.61943 0.87400 0.91109 0.90100 0.11205 0.17684 0.14119 1.17435 0.81360 0.75764 0.40830 0.92158 0.92589 0.75801 -0.07535 -0.17202 0.15479 1.17454 0.81359 0.79121 0.31260 0.92410 0.87250 0.71511 0.17547 0.11904 0.16601 1.17423 0.81370 0.75342 0.41648 0.92510 0.92224 0.82505 0.00664 -0.17231 0.19560 1.17419 0.81409 0.72450 0.64841 0.87666 0.92169 0.91115 0.11752 0.16840 0.17801 1.17420 0.81393 0.74117 0.55909 0.91773 0.93854 0.83095 0.08094 0.22596 0.28004 1.17435 0.81397 0.75579 0.53226 0.91683 0.95315 0.76083 0.07119 0.19484 0.20472 1.17440 0.81394 0.78173 0.25242 0.81431 0.92507 0.82173 0.03404 -0.13651 0.15275 1.17430 0.81409 0.74760 0.54669 0.94443 0.89642 0.80743 0.13893 0.06148 0.23707 1.17456 0.81392 0.80409 0.22035 0.86390 0.76931 0.83639 0.07961 0.10909 0.10851 1.17433 0.81417 0.74759 0.59543 0.76660 0.94573 0.90890 0.05086 0.13559 0.13078 1.17424 0.81421 0.72658 0.59922 0.88923 0.89374 0.90246 0.10206 0.12257 0.15377 1.17428 0.81405 0.74228 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0.00079 -0.13255 0.18564 1.17435 0.81410 0.74899 0.56071 0.94205 0.89600 0.78881 0.11526 0.08281 0.24433 1.17467 0.81391 0.80697 0.25540 0.83408 0.72310 0.86714 0.05860 0.15747 0.06289 1.17444 0.81415 0.74850 0.61955 0.75369 0.95280 0.86880 0.03759 0.19256 0.09977 1.17428 0.81424 0.72591 0.61114 0.86126 0.92477 0.88148 0.06022 0.18912 0.12529 1.17439 0.81405 0.74202 0.71625 0.92375 0.70207 0.97262 0.12704 0.06940 0.22029 1.17430 0.81432 0.72391 0.60771 0.85508 0.91426 0.88236 0.06596 0.17132 0.13581 1.17437 0.81394 0.75468 0.39770 0.88777 0.79363 0.91064 -0.19573 0.18066 -0.19721 1.17426 0.81437 0.72509 0.68523 0.88997 0.91574 0.89506 0.17611 0.22320 0.18776 1.17441 0.81404 0.75491 0.55137 0.92572 0.76595 0.91323 0.11012 0.23600 0.15580 1.17441 0.81403 0.75490 0.55150 0.91965 0.76444 0.92131 0.05623 0.23808 0.18103 1.17442 0.81414 0.75618 0.51902 0.91328 0.76635 0.92370 0.00271 0.23710 0.11894 1.17442 0.81415 0.75629 0.51820 0.92035 0.76420 0.91882 0.04288 0.22658 0.09030 1.17443 0.81416 0.75729 0.53178 0.93877 0.75965 0.89949 0.14346 0.22263 -0.01240 0.51044 0.24499 0.50878 0.25020 0.51190 0.25359 0.51019 0.23607 0.51010 0.24753 0.50934 0.24383 0.50825 0.25003 0.51593 0.21990 0.51168 0.21317 0.51065 0.22971 0.51270 0.26341 0.51259 0.26723 0.51181 0.28244 0.51172 0.27962 0.51323 0.27067 0.51393 0.26870 0.51351 0.28858 0.51361 0.29020 0.51068 0.27799 0.51107 0.27012 0.51060 0.27681 0.51560 0.25026 0.51535 0.24850 0.51560 0.25393 0.51562 0.25437 0.51548 0.25213 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 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 H H H H H H -0.194640 -0.250969 -0.265213 -0.240081 -0.144920 -0.610249 -0.448196 0.345311 -0.055383 0.168493 -0.524982 -0.536149 -0.364771 0.349864 -0.367404 0.245739 -0.261839 -0.367714 -0.461880 -0.345034 0.479548 -0.686795 -0.401564 -0.375559 -0.225848 -0.226201 -0.229253 0.244570 0.241027 0.234509 0.253740 0.242363 0.246828 0.241723 0.264170 0.275156 0.259635 0.223894 0.220184 0.205748 0.208658 0.216101 0.217378 0.197914 0.196189 0.211336 0.218811 0.212591 0.234144 0.236154 0.230464 0.230010 0.232391 0.00000 -8.45275041e-01 -2.12405214e+00 -7.53894948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1485 -5.3988 -1.9162 6.1184 -118.1892 -169.1915 -160.2096 -3.8334 -5.0428 -0.5708 31.0075 -19.9947 -11.0128 -3.8334 -5.0428 -0.5708 -47.5342 46.6100 -0.4200 -23.2721 -88.3922 -3.1558 -74.9844 20.5396 17.9173 13.2964 -27401.3248 -2832.6654 -688.3286 708.8800 241.8398 275.4329 120.1935 16.6135 87.7394 -5868.7995 -5419.4201 -556.3776 -148.5463 -2.6475 292.7257 0 -1191.4056773 5.841E-9 7.113E-6 23.0533423,-14.8655885,-8.1877538,-2.8500153,-3.7492337,-0.4243734 C01 [X(C23H26O4)] -0.845275 -2.1240521 -0.7538949 @ 0.000004422 0.000005584 -0.000000582 0.000000123 -0.000021021 0.000013500 -0.000002104 -0.000015778 0.000001863 0.000006512 0.000000700 0.000002119 -0.000005996 -0.000007105 -0.000000803 0.000012624 0.000009469 -0.000008374 0.000016269 -0.000019717 -0.000008916 -0.000006110 -0.000010163 0.000002152 -0.000006876 -0.000002242 0.000006730 0.000000850 0.000005507 -0.000001196 -0.000013248 0.000026040 0.000018742 0.000002278 -0.000000493 0.000004459 0.000001813 -0.000004102 0.000001279 -0.000002077 0.000014708 -0.000030639 -0.000001164 -0.000001993 0.000010613 -0.000002903 0.000005990 0.000006033 0.000006247 0.000009830 -0.000008993 -0.000019521 0.000006072 -0.000002752 0.000005043 0.000025091 0.000001179 0.000021622 -0.000000880 -0.000002576 -0.000005260 -0.000008135 -0.000002364 -0.000013602 -0.000002739 0.000007570 0.000000629 -0.000005518 -0.000000782 0.000000575 0.000002868 -0.000000606 -0.000002713 -0.000002953 0.000005991 -0.000000083 0.000007654 -0.000002495 -0.000001464 -0.000001958 0.000003296 -0.000001361 -0.000001800 -0.000002600 -0.000002266 -0.000000693 0.000003797 -0.000002029 -0.000001525 0.000002680 -0.000003268 0.000003094 0.000000836 -0.000000700 0.000004583 0.000001594 -0.000001422 -0.000001917 -0.000006283 0.000008021 -0.000006029 -0.000011869 0.000000358 -0.000001479 0.000001879 0.000000047 0.000000637 -0.000001055 -0.000000065 -0.000000192 -0.000000725 -0.000000174 -0.000002947 0.000006375 -0.000002078 -0.000005549 -0.000004069 0.000008503 0.000000449 -0.000001750 -0.000002284 0.000004008 -0.000001425 0.000000151 0.000001427 0.000001491 -0.000001965 -0.000004442 0.000001179 -0.000001086 -0.000000083 0.000000627 -0.000005911 -0.000001238 0.000002443 0.000004870 -0.000000829 -0.000001082 0.000002363 0.000003477 -0.000001678 -0.000001177 0.000001405 -0.000003385 0.000001525 -0.000000046 -0.000001617 0.000002363 -0.000002225 0.000000304 0.000001227 0.000000088 -0.000001262 0.000000322 -0.000000911 0.000001340 0.000000151 -0.000001981 -0.000000193 340.24369999999976 AuxInfo=1/0/N:22,20,18,27,25,26,23,24,7,15,13,11,17,6,12,19,21,5,8,14,10,16,9,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53O1OOO1CCCC3C3C3CC3C3C3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8s9;s7;s8;s10;s2s12;s13s14;s3s4s11;s3;s17;s2;s18;s19;s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s7;s7;s11;s11;s12;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000133370 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:22,20,18,27,25,26,23,24,7,15,13,11,17,6,12,19,21,5,8,14,10,16,9,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53O1OOO1CCCC3C3C3CC3C3C3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8s9;s7;s8;s10;s2s12;s13s14;s3s4s11;s3;s17;s2;s18;s19;s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s7;s7;s11;s11;s12;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27359.inp" -scrdir="/scratch/" chk=000133370-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 000133370 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 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 1 1 1 1 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000053 0.084859 0.023734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.118358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2112.4565180946 322 752 322 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C23H26O4 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 0 340.24369999999976 AuxInfo=1/0/N:22,20,18,27,25,26,23,24,7,15,13,11,17,6,12,19,21,5,8,14,10,16,9,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.3,20.3,21.3,22.3,23.3,24.1,25.1/rA:53O1OOO1CCCC3C3C3CC3C3C3C3C3CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8s9;s7;s8;s10;s2s12;s13s14;s3s4s11;s3;s17;s2;s18;s19;s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s7;s7;s11;s11;s12;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4508947 0.0409298 0.0385786 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= 117048 LenC2= 15064 LenP2D= 45752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.55D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 284 284 284 284 284 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1190.89989640316 -1190.85653414743 0.043362255724 -1191.20045036099 -0.343916213557 -1191.01200273202 0.188447628972 -1191.36145375260 -0.349451020589 -1191.40318976434 -0.041736011732 -1191.40509211260 -0.001902348260 -1191.40569538988 -0.000603277282 -1191.40573927589 -0.000043886011 -1191.40574938341 -0.000010107521 -1191.40563923277 0.000110150640 -1191.40564839234 -0.000009159575 -1191.40564401776 0.000004374583 -1191.40564957692 -0.000005559155 -1191.40564978713 -0.000000210210 -1191.40564979061 -0.000000003488 -1191.40564979077 -0.000000000156 -1191.40564979084 -0.000000000072 -1191.40564979 18 1.185431201613e+03 -7.000957563611e+03 2.511664194113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 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= 530000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 6.81D+02 1.69D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.63D+02 3.81D+00. 159 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 5.68D-01 5.99D-02. 159 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.34D-04 1.02D-03. 102 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 5.19D-08 1.97D-05. 9 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 7.02D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.01D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 750 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.872 29.065 220.387 -7.747 -3.078 190.572 613.543 75.655 421.060 -16.680 -6.055 371.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6233.600S Sat Jul 8 19:55:23 2017 -18.80497 -18.80180 -18.75619 -18.74245 -10.02414 -9.98154 -9.97525 -9.97055 -9.95048 -9.93077 -9.92856 -9.91911 -9.91886 -9.91876 -9.91856 -9.91818 -9.91788 -9.91780 -9.91375 -9.91326 -9.91321 -9.91284 -9.90917 -9.89965 -9.89908 -9.89847 -9.88605 -1.00220 -0.97956 -0.93572 -0.92482 -0.80296 -0.79037 -0.75368 -0.73163 -0.72148 -0.70915 -0.69237 -0.68634 -0.67324 -0.65650 -0.63426 -0.61921 -0.59083 -0.57116 -0.55906 -0.55123 -0.53705 -0.52641 -0.52481 -0.49945 -0.49660 -0.47682 -0.47231 -0.44781 -0.44363 -0.44134 -0.43741 -0.42950 -0.42108 -0.41724 -0.40471 -0.39976 -0.39844 -0.39351 -0.38700 -0.38555 -0.38371 -0.37680 -0.37346 -0.36798 -0.35691 -0.35142 -0.34919 -0.34390 -0.33995 -0.33288 -0.32960 -0.32469 -0.32012 -0.31405 -0.31237 -0.31091 -0.30546 -0.30092 -0.29731 -0.29392 -0.29251 -0.28661 -0.28561 -0.27273 -0.25349 -0.23794 -0.23715 -0.23561 -0.22345 -0.20628 -0.19159 -0.08256 -0.05835 -0.04901 -0.04865 -0.04238 0.00539 0.04606 0.05026 0.07223 0.07880 0.08189 0.08553 0.08879 0.09351 0.09432 0.09844 0.10303 0.11367 0.12143 0.12680 0.12749 0.12818 0.12913 0.13334 0.13771 0.14037 0.14358 0.14650 0.14718 0.14974 0.15323 0.15678 0.16597 0.16675 0.17421 0.17629 0.18061 0.18311 0.18396 0.18769 0.19263 0.19753 0.20273 0.20875 0.21066 0.21867 0.22529 0.22776 0.23629 0.23844 0.24461 0.24865 0.25554 0.25741 0.25885 0.26184 0.26441 0.26921 0.27046 0.27813 0.27994 0.28393 0.28912 0.28998 0.29250 0.30516 0.30621 0.31159 0.31517 0.31929 0.32060 0.32520 0.32792 0.33128 0.33631 0.34341 0.34801 0.34892 0.35126 0.35678 0.35781 0.36209 0.36472 0.37192 0.37613 0.38236 0.38526 0.38956 0.39270 0.39705 0.40071 0.40425 0.40789 0.41076 0.41421 0.41699 0.42304 0.42656 0.43254 0.44628 0.45065 0.46105 0.46840 0.46965 0.47401 0.48267 0.48528 0.48802 0.49580 0.50210 0.50752 0.51278 0.51497 0.52980 0.54573 0.55380 0.56137 0.57103 0.59067 0.59930 0.60810 0.61402 0.62218 0.62894 0.64370 0.64802 0.65536 0.67158 0.69518 0.70161 0.72190 0.72882 0.75543 0.76556 0.78017 0.78833 0.79119 0.79728 0.81997 0.84007 0.84572 0.85080 0.85932 0.86063 0.87788 0.87931 0.89978 0.90393 0.90703 0.91400 0.91890 0.93644 0.95606 0.95892 0.97431 0.98241 0.98758 0.99600 1.00301 1.00661 1.01458 1.02006 1.02229 1.03600 1.05689 1.07846 1.08081 1.09314 1.09626 1.11389 1.12220 1.12566 1.13055 1.14029 1.14250 1.15340 1.17430 1.17590 1.18408 1.19129 1.20855 1.23637 1.24601 1.25997 1.29130 1.31900 1.32910 1.33935 1.40911 1.43359 1.46758 1.48241 1.51078 1.65833 1.70985 1.74527 1.79935 22.29194 22.32010 22.42072 22.48120 22.50629 22.50840 22.54122 22.55110 22.57021 22.58001 22.59435 22.60140 22.62986 22.64033 22.65144 22.65668 22.65804 22.67973 22.68422 22.71065 22.72843 22.76705 22.79889 41.50865 41.55038 41.55486 41.56872 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 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 H H H H H H -0.194623 -0.250997 -0.265212 -0.240057 -0.144795 -0.610202 -0.448291 0.345151 -0.055542 0.168573 -0.525101 -0.536132 -0.364718 0.349892 -0.367414 0.245781 -0.261929 -0.367599 -0.461887 -0.344900 0.479764 -0.686871 -0.401639 -0.375679 -0.225837 -0.226222 -0.229273 0.244559 0.241011 0.234505 0.253791 0.242367 0.246861 0.241727 0.264195 0.275162 0.259657 0.223912 0.220213 0.205719 0.208622 0.216097 0.217372 0.197877 0.196158 0.211341 0.218815 0.212597 0.234144 0.236184 0.230459 0.230019 0.232395 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 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 -0.194623 -0.250997 -0.265212 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.6683 3.8263 9.7821 24.8106 27.1312 38.5891 41.9875 49.4706 62.6690 72.7222 89.9473 101.3391 109.3915 128.5240 133.1090 163.9726 175.0459 197.2033 209.7156 218.9040 236.3427 255.5415 270.7829 283.1418 314.9958 343.3578 370.2978 402.2415 408.0058 414.2824 431.8080 449.7139 470.4996 509.3219 530.7239 548.4490 572.5641 583.3575 598.5018 617.3789 626.6957 674.0719 692.0804 701.9239 728.4338 738.3515 741.4564 765.3506 769.2479 795.3161 796.6169 836.7193 844.1580 850.5550 852.9828 855.8014 890.5121 895.5129 909.5975 929.1605 931.5786 932.9241 938.8612 950.7018 976.8309 977.5645 982.1097 991.1124 998.7143 1014.7916 1026.8740 1040.2850 1051.7070 1071.0005 1081.6426 1084.9208 1090.4977 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