Gaussian 09 GINC-KIMIK2064 CBGUSER 000264879 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 344.27699999999976 0 1 AuxInfo=1/0/N:14,12,13,11,27,28,23,24,25,26,19,20,21,22,15,16,8,6,7,5,17,18,9,10,3,4,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1C3C3C3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24303.inp" -scrdir="/scratch/" chk=000264879.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264879 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 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 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 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 0 0 0 0 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 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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 9 10 5 6 9 5 7 10 11 8 12 8 13 14 15 16 29 30 31 32 33 34 35 36 37 38 39 40 17 41 42 18 43 44 19 20 21 22 23 45 24 46 25 47 26 48 27 49 27 50 28 51 28 52 53 54 1.2092 1.208 1.4026 1.41 1.4959 1.4087 1.4036 1.4947 1.4904 1.4075 1.4952 1.4132 1.4962 1.4973 1.5238 1.5261 1.103 1.1003 1.1033 1.1047 1.1016 1.0981 1.0992 1.1022 1.098 1.0983 1.1017 1.0997 1.5031 1.1096 1.1135 1.501 1.1124 1.1093 1.4026 1.404 1.4041 1.4032 1.398 1.089 1.3958 1.0934 1.3967 1.0897 1.3975 1.0884 1.3979 1.0885 1.3994 1.0892 1.399 1.0894 1.3983 1.089 1.0877 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 1 1 3 2 2 4 5 5 5 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 9 9 9 17 17 41 10 10 10 18 18 43 15 15 19 16 16 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 9 9 7 10 10 4 11 11 8 12 12 8 13 13 7 14 14 3 15 15 4 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 19 20 20 21 22 22 23 45 45 24 46 46 25 47 47 26 48 48 27 49 49 27 50 50 28 51 51 28 52 52 24 53 53 26 54 54 121.0338 120.0757 118.8855 120.9141 118.8725 120.2129 118.6795 121.214 120.1062 119.8111 118.3226 121.8662 119.9235 120.2417 119.8341 119.5071 121.2217 119.2706 123.075 121.8439 115.0321 123.7056 120.9412 115.3519 112.0583 113.5 111.3965 105.6013 107.1457 106.7016 110.8461 112.9402 111.6843 106.6373 107.3582 107.0602 111.2403 111.1957 113.7743 106.9715 107.7893 105.4745 111.4082 112.5456 111.1793 106.9653 107.8442 106.6197 112.2684 110.5019 108.3395 111.0103 108.9827 105.4625 111.0037 109.1115 109.7627 110.3621 111.0252 105.4143 120.0452 120.1894 119.76 119.8872 120.3706 119.7421 119.9087 120.364 119.7268 120.0163 119.5858 120.3916 119.9783 119.9881 120.0334 119.9599 120.0799 119.96 120.2968 119.7361 119.967 120.2232 119.7862 119.9906 120.2442 119.7864 119.9694 120.2596 119.7862 119.9536 119.7941 120.1468 120.059 119.8138 120.051 120.1347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 5 5 9 9 5 5 6 6 7 7 10 10 5 5 10 10 5 5 7 7 3 3 3 4 4 4 3 3 12 12 3 3 3 8 8 8 4 4 13 13 4 4 4 8 8 8 6 6 6 7 7 7 1 1 1 3 3 3 2 2 2 4 4 4 9 9 41 41 42 42 10 10 43 43 44 44 15 15 20 20 15 15 19 19 16 16 22 22 16 16 21 21 17 17 45 45 17 17 46 46 18 18 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 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 28 28 28 28 28 28 28 28 4 11 4 11 8 12 8 12 1 15 1 15 3 11 3 11 8 13 8 13 2 16 2 16 29 30 31 29 30 31 7 14 7 14 32 33 34 32 33 34 6 14 6 14 35 36 37 35 36 37 38 39 40 38 39 40 17 41 42 17 41 42 18 43 44 18 43 44 19 20 19 20 19 20 21 22 21 22 21 22 23 45 23 45 24 46 24 46 25 47 25 47 26 48 26 48 27 49 27 49 27 50 27 50 28 51 28 51 28 52 28 52 24 53 24 53 23 53 23 53 26 54 26 54 25 54 25 54 -3.4837 176.6993 177.3392 -2.4779 1.2056 -178.7962 -179.6077 0.3906 107.275 -75.2326 -71.9197 105.5727 4.444 -175.7368 -175.7855 4.0336 -3.1173 176.5887 177.1153 -3.1787 -79.7368 100.6677 100.0353 -79.5602 -142.1133 -22.6006 97.8601 38.0722 157.5849 -81.9544 0.1931 -179.5224 -179.805 0.4795 54.4338 174.0272 -65.2339 -125.5681 -5.9746 114.7643 0.7538 -179.5251 -178.9534 0.7678 107.9607 -132.9207 -14.0043 -72.3331 46.7855 165.702 -120.5575 -0.4176 119.1185 59.7263 179.8663 -60.5977 -65.0293 170.4471 55.3713 117.4443 -7.0793 -122.1551 108.0175 -13.8188 -128.8684 -72.3749 165.7889 50.7393 -126.7123 54.1327 -2.4703 178.3747 113.2601 -65.8949 -82.0097 97.8757 39.0936 -141.0211 155.6059 -24.5087 -178.8568 1.4001 0.3017 -179.4413 178.9452 -1.9709 -0.2121 178.8717 -179.6903 0.4583 0.4236 -179.4278 179.5584 -0.6247 -0.5561 179.2608 -0.1286 179.9754 179.6161 -0.28 -0.0516 179.8792 -179.128 0.8027 -0.0306 179.8766 179.8206 -0.2722 0.2967 -179.4031 -179.5204 0.7798 -0.1352 179.9895 179.7606 -0.1147 0.2255 -179.8991 -179.7051 0.1703 -0.2306 179.5188 179.8624 -0.3882 0.0973 -179.652 179.7966 0.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 324 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 21339 LenP2D= 65926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.66D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00115 0.00178 0.00298 0.00445 0.00501 0.00529 0.00743 0.01039 0.01233 0.01479 0.01530 0.01569 0.01593 0.01683 0.01774 0.01876 0.01928 0.02019 0.02062 0.02081 0.02090 0.02095 0.02098 0.02105 0.02106 0.02109 0.02112 0.02116 0.02117 0.02119 0.02120 0.02124 0.02130 0.02546 0.02599 0.02934 0.03630 0.04304 0.04999 0.05511 0.06208 0.06598 0.06791 0.07069 0.07086 0.07117 0.07237 0.07397 0.07421 0.07696 0.09314 0.10311 0.12888 0.13733 0.15494 0.15679 0.15773 0.15835 0.15914 0.15968 0.15987 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16022 0.16046 0.16088 0.16146 0.16331 0.16432 0.16596 0.20306 0.21939 0.21993 0.22004 0.22013 0.22521 0.23024 0.23377 0.23506 0.23907 0.24504 0.24733 0.24974 0.25003 0.25051 0.25333 0.25468 0.26020 0.26869 0.27937 0.29377 0.30024 0.31072 0.32167 0.32225 0.32378 0.32490 0.32633 0.32675 0.32763 0.32973 0.33138 0.33219 0.33339 0.33378 0.33407 0.33466 0.33555 0.33667 0.33725 0.33770 0.33947 0.33971 0.34299 0.34444 0.34586 0.34803 0.34868 0.34898 0.34925 0.34952 0.34989 0.35015 0.35045 0.35061 0.35137 0.35261 0.37762 0.39738 0.41595 0.41630 0.41643 0.41763 0.44037 0.44981 0.45235 0.45374 0.45506 0.45804 0.45898 0.45960 0.46184 0.46688 0.47317 0.48909 0.52521 0.63307 0.87811 0.99790 RFO step: Lambda=-2.47804670D-08. 1 2 0.00102569 0.00000063 0.00000037 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 R56 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 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2.08368 2.09827 2.09983 2.09684 2.07507 2.11127 2.13083 2.11589 2.03179 2.14622 2.09889 2.03450 1.92010 1.95938 1.95164 1.87559 1.86474 1.88835 1.93122 1.93985 1.96941 1.86402 1.85934 1.89521 1.95639 1.93283 1.95929 1.86803 1.88483 1.85731 1.96473 1.94249 1.94224 1.87288 1.87841 1.85800 2.02663 1.91232 1.81179 1.93468 1.91575 1.85117 1.89925 1.87942 1.92468 1.93277 1.91602 1.91143 2.08987 2.12039 2.07289 2.09737 2.10973 2.07543 2.10833 2.08561 2.08924 2.10232 2.08404 2.09663 2.10409 2.08350 2.09556 2.10497 2.08620 2.09201 2.09538 2.09137 2.09643 2.10151 2.08834 2.09334 2.09805 2.09045 2.09469 2.09681 2.09157 2.09479 2.08593 2.09844 2.09882 2.08702 2.09841 2.09775 -0.06553 3.04286 3.05948 -0.11531 0.02342 -3.12392 -3.10153 0.03432 2.13010 -1.11415 -1.02780 2.01114 0.06701 -3.04175 -3.05171 0.12271 -0.02609 3.05859 3.09234 -0.10617 -1.15994 1.89099 2.00415 -1.22810 -2.24406 -0.15632 1.96997 0.86367 2.95141 -1.20549 0.01912 -3.12564 -3.11691 0.02151 1.94548 -2.26972 -0.13591 -1.20182 0.86617 2.99998 -0.01785 3.12698 -3.10248 0.04235 2.09507 -2.10325 -0.03005 -1.10397 0.98089 3.05410 3.01166 -1.16806 0.90126 -0.13312 1.97034 -2.24353 -0.73464 -2.94262 1.36938 2.50866 0.30068 -1.67050 1.62692 -0.46900 -2.55372 -1.42662 2.76064 0.67592 -2.10626 1.04463 0.09047 -3.04182 2.12969 -1.00260 -1.41150 1.69071 0.65107 -2.52992 2.76381 -0.41717 -3.13164 0.00753 0.00090 3.14007 3.13404 -0.02864 0.00166 3.12216 3.10742 -0.02509 0.00445 -3.12806 -3.10506 0.03626 -0.00237 3.13895 -0.00161 3.14066 -3.14078 0.00149 -0.00353 3.13817 -3.12388 0.01783 -0.00455 3.13638 3.12790 -0.01437 0.00039 -3.13438 -3.14093 0.00748 -0.00024 3.14134 3.14067 -0.00094 0.00280 -3.13878 -3.13891 0.00270 0.00249 3.13849 -3.13843 -0.00244 -0.00043 -3.13642 3.13433 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.005571 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.042566e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 9 10 5 6 9 5 7 10 11 8 12 8 13 14 15 16 29 30 31 32 33 34 35 36 37 38 39 40 17 41 42 18 43 44 19 20 21 22 23 45 24 46 25 47 26 48 27 49 27 50 28 51 28 52 53 54 1.2608 1.2604 1.4239 1.428 1.5136 1.4235 1.4241 1.5145 1.5234 1.427 1.5205 1.4244 1.5248 1.521 1.5483 1.5473 1.1029 1.101 1.107 1.1072 1.1059 1.0988 1.1066 1.1057 1.1014 1.0998 1.1078 1.1058 1.5224 1.1027 1.1128 1.5289 1.1042 1.1029 1.4187 1.4196 1.4189 1.4184 1.4137 1.0976 1.4125 1.0941 1.4128 1.0962 1.4137 1.0968 1.4135 1.096 1.4145 1.096 1.4151 1.0958 1.4147 1.096 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 1 1 3 2 2 4 5 5 5 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 8 8 8 38 38 39 9 9 9 17 17 41 10 10 10 18 18 43 15 15 19 16 16 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 9 9 7 10 10 4 11 11 8 12 12 8 13 13 7 14 14 3 15 15 4 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 19 20 20 21 22 22 23 45 45 24 46 46 25 47 47 26 48 48 27 49 49 27 50 50 28 51 51 28 52 52 24 53 53 26 54 54 121.2147 119.213 119.5654 121.4667 118.5947 119.9253 118.2833 121.3815 120.3076 119.3879 121.8676 118.7437 119.3873 120.2207 120.3107 120.1408 118.8916 120.9674 122.0877 121.2235 116.42 122.9773 120.2534 116.5636 110.0111 112.2655 111.8206 107.4649 106.839 108.1968 110.6551 111.1427 112.8377 106.8018 106.5333 108.5852 112.0964 110.7344 112.2582 107.031 107.9976 106.4167 112.5656 111.297 111.2798 107.3099 107.6243 106.4619 116.1114 109.5708 103.8008 110.8528 109.7654 106.0698 108.8084 107.6815 110.2816 110.7409 109.7814 109.5204 119.7444 121.4865 118.767 120.1729 120.8767 118.9125 120.7991 119.497 119.7037 120.4547 119.4063 120.1278 120.5555 119.3756 120.0668 120.607 119.5293 119.8637 120.0568 119.8261 120.1171 120.4076 119.653 119.9394 120.2098 119.7737 120.0165 120.1377 119.8382 120.0229 119.5144 120.2318 120.2537 119.5769 120.2292 120.1931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 5 5 9 9 5 5 6 6 7 7 10 10 5 5 10 10 5 5 7 7 3 3 3 4 4 4 3 3 12 12 3 3 3 8 8 8 4 4 13 13 4 4 4 8 8 8 6 6 6 7 7 7 1 1 1 3 3 3 2 2 2 4 4 4 9 9 41 41 42 42 10 10 43 43 44 44 15 15 20 20 15 15 19 19 16 16 22 22 16 16 21 21 17 17 45 45 17 17 46 46 18 18 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 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 28 28 28 28 28 28 28 4 11 4 11 8 12 8 12 1 15 1 15 3 11 3 11 8 13 8 13 2 16 2 16 29 30 31 29 30 31 7 14 7 14 32 33 34 32 33 34 6 14 6 14 35 36 37 35 36 37 38 39 40 38 39 40 17 41 42 17 41 42 18 43 44 18 43 44 19 20 19 20 19 20 21 22 21 22 21 22 23 45 23 45 24 46 24 46 25 47 25 47 26 48 26 48 27 49 27 49 27 50 27 50 28 51 28 51 28 52 28 52 24 53 24 53 23 53 23 53 26 54 26 54 25 54 25 -3.7582 174.337 175.2842 -6.6206 1.3385 -178.986 -177.7006 1.9749 122.0856 -63.8048 -58.856 115.2537 3.8478 -174.2686 -174.8228 7.0607 -1.5009 175.2301 177.1523 -6.1167 -66.4105 108.3812 114.8978 -70.3105 -128.4824 -8.8621 112.9688 49.5747 169.195 -68.9741 1.1009 -179.0736 -178.5848 1.2407 111.4308 -130.0796 -7.8274 -68.8917 49.5979 171.8501 -1.0238 179.1543 -177.7518 2.4263 120.0869 -120.4617 -1.681 -63.2125 56.2389 175.0196 172.5256 -66.9559 51.6139 -7.6503 112.8682 -128.562 -42.1373 -168.6488 78.4067 143.6984 17.1869 -95.7577 93.1504 -26.9319 -146.3841 -81.7919 158.1257 38.6735 -120.6437 59.8877 5.2227 -174.246 122.0712 -57.3974 -80.851 96.8866 37.3178 -144.9446 158.3754 -23.887 -179.4314 0.4235 0.0517 179.9065 179.5704 -1.6395 0.0968 178.8868 178.0402 -1.4376 0.2584 -179.2194 -177.9065 2.078 -0.1408 179.8436 -0.0937 179.9444 -179.9482 0.0898 -0.2044 179.8051 -178.9857 1.0238 -0.2596 179.7008 179.2146 -0.825 0.0239 -179.5862 -179.9605 0.4293 -0.013 179.9861 179.9489 -0.052 0.1612 -179.8379 -179.8483 0.1526 0.1386 179.8212 -179.8216 -0.1391 -0.0215 -179.7042 179.5879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.27699999999976 AuxInfo=1/0/N:14,12,13,11,27,28,23,24,25,26,19,20,21,22,15,16,8,6,7,5,17,18,9,10,3,4,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1C3C3C3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2271058 0.1644164 0.1126759 -9.91671 -9.91667 -9.91569 -9.91256 -9.91249 -9.91141 -9.91105 -9.91081 -9.91023 -9.90913 -9.90874 -9.90614 -9.90579 -9.90440 -9.89938 -9.89820 -9.89783 -9.89647 -9.89591 -9.89261 -9.89252 -9.88800 -9.87714 -0.99016 -0.98941 -0.80537 -0.79603 -0.78355 -0.73901 -0.73763 -0.71928 -0.71301 -0.68804 -0.67433 -0.66703 -0.65926 -0.64718 -0.64002 -0.62759 -0.59685 -0.55828 -0.55269 -0.54889 -0.54566 -0.53588 -0.52545 -0.49143 -0.47907 -0.47046 -0.46649 -0.44967 -0.43919 -0.42771 -0.41814 -0.41666 -0.40855 -0.40477 -0.40433 -0.39796 -0.39252 -0.38700 -0.38557 -0.38324 -0.38079 -0.37481 -0.37299 -0.36911 -0.36446 -0.36260 -0.36075 -0.35726 -0.34498 -0.34195 -0.33965 -0.33364 -0.33098 -0.32678 -0.31864 -0.31637 -0.30888 -0.30835 -0.30560 -0.29956 -0.29866 -0.29558 -0.29139 -0.23938 -0.23800 -0.22747 -0.22382 -0.21388 -0.20747 -0.20288 -0.19683 -0.07727 -0.06679 -0.04681 -0.04097 -0.03302 -0.02962 -0.02857 -0.02579 0.06719 0.07708 0.08194 0.08590 0.08754 0.09450 0.09571 0.10156 0.10755 0.11357 0.11418 0.11666 0.12236 0.12452 0.12783 0.13149 0.13347 0.13795 0.14181 0.14377 0.14871 0.15207 0.15468 0.15737 0.15899 0.16328 0.16655 0.17175 0.17475 0.17824 0.18899 0.18977 0.19600 0.19878 0.20492 0.21281 0.21633 0.22127 0.22723 0.23272 0.23412 0.23624 0.24383 0.24877 0.25618 0.25733 0.25988 0.26918 0.27579 0.28143 0.28249 0.28992 0.29616 0.29902 0.30227 0.30691 0.31163 0.31469 0.31963 0.32546 0.32599 0.32963 0.33630 0.33751 0.34322 0.34952 0.35686 0.35951 0.36571 0.37071 0.37326 0.37542 0.37890 0.37969 0.38381 0.38634 0.39034 0.39241 0.39877 0.40505 0.40794 0.41245 0.42008 0.42247 0.42755 0.42922 0.42952 0.43667 0.44414 0.44650 0.45606 0.45977 0.46255 0.46600 0.47094 0.47237 0.48062 0.48744 0.49620 0.50186 0.50537 0.50652 0.51586 0.52120 0.52816 0.53476 0.54351 0.54975 0.56435 0.57447 0.58480 0.59311 0.59935 0.60722 0.61051 0.61934 0.62414 0.62915 0.63819 0.64418 0.65090 0.65453 0.65546 0.66665 0.67158 0.67388 0.68859 0.69491 0.70374 0.71390 0.72032 0.72977 0.74082 0.77598 0.79016 0.79259 0.80632 0.81936 0.83141 0.83675 0.85561 0.87231 0.88554 0.89537 0.90988 0.91389 0.92872 0.93627 0.94026 0.94543 0.96325 0.97224 0.99294 0.99781 1.00254 1.01403 1.02513 1.03266 1.04432 1.04439 1.05421 1.05920 1.07347 1.09191 1.09336 1.11825 1.12776 1.13354 1.14462 1.15263 1.15676 1.17454 1.18746 1.19204 1.20594 1.21108 1.22081 1.22339 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0.48226 0.26431 -0.26280 -0.16442 -0.48106 -0.58012 0.10245 -0.12157 0.00684 -0.34515 -0.31158 -0.13990 -0.23199 0.18171 -0.54269 -0.04683 0.28776 -1.18890 -0.06313 1.03122 -0.38865 0.40422 -1.84414 -0.17195 -1.44629 -1.01334 -0.10146 -0.44733 -0.35826 0.62459 -0.86379 -0.86421 0.62264 0.23716 -0.18137 2.31692 2.17099 -0.86928 0.30260 -0.21257 -0.51499 -0.62893 -0.14728 0.61435 -0.06905 -0.06260 -0.18221 -1.99664 1.73999 0.24873 0.11318 -0.06233 0.09803 0.05889 -0.09747 -0.04511 -0.01625 0.02714 -0.01136 0.10090 -0.00851 -0.02902 -0.02833 0.06295 -0.04091 0.03698 0.00444 -0.07433 0.03575 -0.00508 0.01952 -0.06190 -0.01565 0.01028 -0.03937 0.01254 0.00928 0.01536 -0.00240 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.2883 -0.0920 -4.3131 4.5024 -169.9649 -146.4836 -169.1044 2.4213 -1.6098 -11.9611 -8.1139 15.3674 -7.2534 2.4213 -1.6098 -11.9611 28.5741 -27.7540 -22.0670 22.3502 -4.1880 -5.4541 -23.3119 -28.5890 -3.4294 3.4702 -5654.1513 -6246.0092 -1349.7056 -438.9231 199.1345 -497.4753 102.9806 172.8519 190.9841 -2061.9728 -1200.8385 -1341.8574 -105.7827 42.4660 -153.9582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.27699999999976 AuxInfo=1/0/N:14,12,13,11,27,28,23,24,25,26,19,20,21,22,15,16,8,6,7,5,17,18,9,10,3,4,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1C3C3C3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2087888 0.1412539 0.0962314 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= 322 324 325 325 325 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 20809 LenP2D= 63500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.96D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 318 319 319 319 319 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1154.71260822959 -1154.81617341827 -0.103565188681 -1155.08270136990 -0.266527951626 -1153.85894946793 1.223751901963 -1155.11546209757 -1.256512629638 -1155.23858996893 -0.123127871353 -1155.24060836315 -0.002018394227 -1155.24108146947 -0.000473106315 -1155.24112686952 -0.000045400051 -1155.24124718197 -0.000120312453 -1155.24126964507 -0.000022463102 -1155.24126506961 0.000004575464 -1155.24127038761 -0.000005318001 -1155.24127056710 -0.000000179485 -1155.24127057029 -0.000000003198 -1155.24127057046 -0.000000000169 -1155.24127057044 0.000000000023 -1155.24127057057 -0.000000000127 -1155.24127057 18 1.150828283438e+03 -7.875773761593e+03 2.975287717087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 402653184 MDV= 402427067 LenX= 402427067 LenY= 402316402 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. 5.06856248e-01 -3.61819255e-02 -1.69691819e+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 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 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 -0.057900847 0.021117743 0.045964723 0.018947797 -0.000843740 0.076410167 0.004646576 0.004649450 0.004633916 -0.007311876 0.001040729 0.000944040 -0.000028113 -0.000778075 -0.000438175 -0.001662296 0.000775521 -0.001923539 0.003018452 -0.001952830 -0.000599165 -0.001622711 -0.000052692 0.000456538 0.048043477 -0.015288019 -0.042212610 -0.008518858 0.004703837 -0.060542767 -0.000487259 -0.015914452 0.011095164 -0.014334607 0.010481737 -0.000261540 0.008916046 0.008394086 0.001717655 -0.003424091 0.009261380 -0.004034590 0.001035933 -0.000161862 -0.019116816 0.020865628 0.006437904 -0.005377738 -0.000753236 0.000442512 -0.004960431 0.004257626 0.005262810 -0.002200831 0.002399337 -0.000541516 -0.003465491 -0.007224102 0.006958527 0.002461491 0.003505317 -0.000214721 0.004683546 -0.001156766 0.002901627 -0.002976135 0.006419359 -0.007502044 -0.002683515 -0.006719421 -0.001999284 0.007389450 0.001548819 -0.009563023 0.005925553 -0.005879330 0.000468711 -0.009604379 -0.001385585 -0.009078953 0.005203548 -0.003154537 -0.009263659 -0.003165837 0.001519281 0.000718484 -0.000874742 -0.001991253 0.000969196 -0.001047741 -0.000032591 -0.001481179 0.000500973 -0.000556457 -0.000890532 -0.001002216 -0.002595905 -0.003494271 0.000051385 -0.003000573 -0.003382513 -0.004276101 0.002935966 0.001959183 -0.005293056 -0.000331015 0.002494051 -0.000941952 0.001290895 -0.003292640 0.001319207 0.004698019 0.001752483 -0.003212351 0.004452004 0.000954550 -0.000097011 0.002890636 0.004035923 0.001495398 -0.001485992 -0.000252181 0.004406728 -0.000007575 0.002284118 0.003736896 -0.005479827 0.000501546 0.002844922 -0.004590976 -0.001341913 0.000463435 0.002458329 0.001370416 -0.002511169 -0.000600985 0.000437318 -0.000319361 0.002530657 0.000771720 0.003438919 0.000180615 0.004659797 -0.002462795 0.003441159 -0.004037055 -0.000967118 -0.003402345 -0.000669662 0.003074545 0.000495706 -0.003723120 0.002196627 -0.002424684 -0.000274414 -0.004483286 -0.000491183 -0.005024742 0.002589577 -0.001942639 -0.004786270 -0.001951949 0.076410167 0.012080679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1155.26493307329 -1155.26494965805 -0.000016584761 -1155.26494955567 0.000000102385 -1155.26494970877 -0.000000153103 -1155.26494971943 -0.000000010655 -1155.26494972318 -0.000000003753 -1155.26494972338 -0.000000000204 -1155.26494972341 -0.000000000027 -1155.26494972 8 1.149230909532e+03 -7.683012626336e+03 2.879887417139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 402653184 MDV= 402427067 LenX= 402427067 LenY= 402316402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.688346 22.737563 22.750571 22.768477 22.784380 22.891557 41.544131 41.560174 29.116550 29.116420 15.954994 15.954832 15.955799 15.954351 15.954696 15.954671 15.954321 15.951834 15.952146 15.954425 15.955919 15.955763 15.955982 15.956329 15.955000 15.954711 15.954405 15.955277 15.955785 15.954936 15.956199 15.955958 15.955432 15.954685 15.955232 15.954379 2.636345 2.633080 1.497234 1.483806 1.485998 1.500631 1.535782 1.526137 1.510801 1.605969 1.604584 1.440210 1.582623 1.556492 1.390367 1.545529 1.514318 1.443430 1.577148 1.580866 1.434126 1.466228 1.477134 1.502619 1.186393 1.232559 1.105762 1.301191 1.340073 1.251292 1.300422 1.217993 1.289348 1.229747 1.252869 1.280343 1.473758 1.262735 1.282798 1.323553 1.403859 1.372656 1.187225 1.219881 1.195404 1.306642 1.320341 1.039404 1.423351 1.462017 1.197963 1.407813 1.209627 1.297498 1.510788 1.021391 1.510671 1.448795 1.468778 1.560869 1.546690 1.230049 1.446376 1.347739 1.146094 1.366519 1.188390 1.304678 1.272411 2.101563 2.176646 1.943278 1.943534 1.404350 1.442168 1.540861 1.439965 1.467274 1.647912 1.233278 1.175631 1.364041 1.065090 1.294530 1.423768 1.329223 1.443559 1.140169 1.249721 1.109227 1.189105 1.128300 1.081895 1.135268 1.124034 1.166029 1.120122 1.135563 1.131699 1.255103 1.074183 1.236447 1.209925 1.189808 1.283400 1.359545 1.215118 1.217108 1.258361 1.267650 1.399209 1.359597 1.342229 1.387126 1.279863 1.295210 1.171631 1.299784 0.989640 1.390967 1.325158 1.498023 1.335469 1.303755 1.451485 1.201097 1.290855 1.371883 1.257512 1.373117 1.398099 1.606989 1.572758 1.725329 1.484609 1.764847 1.518878 1.570084 1.850459 1.591564 1.777639 1.972146 2.002878 1.949490 1.787800 1.812272 1.662633 1.682605 1.779230 1.802151 1.811165 1.740644 1.814629 1.698919 1.811636 1.533438 1.889762 1.698210 1.886661 2.149924 1.901925 1.919984 2.064366 1.710162 1.849623 1.948853 1.975240 2.009923 2.103376 2.189307 2.143253 2.038731 2.138625 2.217766 1.903039 2.077193 2.066570 1.998549 2.091415 1.969848 2.176374 2.174918 2.379724 1.863405 1.846961 2.142351 1.996612 1.968245 1.985868 2.159477 2.277775 2.038185 1.954034 2.181992 2.666033 2.304461 2.116998 2.861900 2.261528 2.751150 3.018449 2.209060 2.319960 2.122536 1.910949 2.089848 2.166383 2.392405 2.498607 2.210835 2.248720 2.590414 2.473830 2.341768 2.500765 2.464790 2.425632 2.627613 2.502498 2.583140 2.896352 2.764121 2.794156 2.854929 2.920172 2.838724 2.938940 2.825086 2.856672 2.810604 2.938889 2.868264 2.856504 2.828292 2.828835 2.761883 2.791329 2.897445 2.884789 2.916020 2.854837 2.999276 2.912159 2.798125 2.698998 2.736386 2.729749 2.740731 2.755348 2.665648 2.785783 2.658357 2.747120 2.818851 2.888666 2.677004 2.886591 2.827972 2.764106 2.865576 2.808268 2.853514 2.832282 2.806953 2.744630 2.825194 2.842637 2.803601 2.808722 3.025557 2.826909 2.902135 2.925725 2.912966 5.170845 5.224491 57.413342 57.408052 57.409443 57.412118 57.412875 57.406599 57.406183 57.406704 57.411813 57.399652 57.399655 57.400089 57.394016 57.398210 57.395011 57.393870 57.392013 57.391928 57.395658 57.396137 57.396459 57.399653 57.402914 57.382325 57.381772 57.396025 105.842981 105.842089 1.149230909532D+03 PT45875.600S Mon Mar 5 23:42:14 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85918 0.97439 0.85184 1.15469 1.19159 1.05810 0.26339 0.37533 0.29089 1.13246 0.85917 0.97610 0.84872 1.24789 1.03951 1.11369 0.37391 0.34758 0.19664 1.17425 0.81367 0.74885 0.43204 0.90223 0.89905 0.84288 -0.08634 -0.00096 0.14260 1.17424 0.81367 0.74807 0.42540 0.90428 0.90502 0.83846 -0.06197 -0.00278 0.15643 1.17433 0.81368 0.75232 0.42424 0.90819 0.88763 0.80871 -0.04150 0.01498 0.13219 1.17434 0.81373 0.75272 0.40973 0.91121 0.88299 0.80710 -0.00535 0.00611 0.14722 1.17433 0.81373 0.75059 0.42192 0.90737 0.89260 0.80573 -0.05834 -0.00310 0.15384 1.17432 0.81377 0.74891 0.40762 0.91819 0.87976 0.81278 -0.07108 0.00240 0.13905 1.17456 0.81355 0.79051 0.40641 0.87394 0.84215 0.77029 0.10272 0.11382 0.10506 1.17457 0.81355 0.79222 0.39904 0.88168 0.72189 0.88144 0.14564 0.17693 0.02377 1.17410 0.81416 0.71625 0.76905 0.94831 0.89472 0.92223 0.24656 0.16797 0.20721 1.17412 0.81423 0.71907 0.72990 0.90323 0.92786 0.92624 0.19471 0.22521 0.21930 1.17414 0.81425 0.72073 0.73521 0.90008 0.92621 0.92867 0.18832 0.22264 0.23342 1.17414 0.81425 0.72124 0.72328 0.94171 0.89320 0.91728 0.23558 0.17769 0.21532 1.17419 0.81402 0.72299 0.71593 0.94131 0.88135 0.89107 0.26754 0.09194 0.17405 1.17420 0.81402 0.72158 0.74748 0.90073 0.89150 0.91957 0.19173 0.13144 0.20579 1.17436 0.81393 0.75662 0.36998 0.87325 0.88223 0.84469 -0.08951 -0.11682 -0.00895 1.17436 0.81393 0.75629 0.37444 0.81632 0.89926 0.88420 0.08814 -0.19711 -0.12804 1.17435 0.81391 0.75322 0.54412 0.87471 0.90620 0.85133 0.18823 0.07076 0.23708 1.17434 0.81399 0.75068 0.55370 0.86815 0.92919 0.83710 0.19599 0.12459 0.13791 1.17435 0.81400 0.75132 0.55713 0.81798 0.91528 0.89845 0.23461 0.03735 0.21425 1.17436 0.81400 0.75288 0.53501 0.81087 0.93498 0.88403 0.18538 0.17863 0.14083 1.17438 0.81407 0.75500 0.51409 0.86751 0.91825 0.83770 0.14040 0.11592 0.10758 1.17439 0.81409 0.75505 0.51968 0.86860 0.90642 0.84645 0.16386 -0.01386 0.20506 1.17439 0.81410 0.75606 0.51351 0.80206 0.93466 0.88459 0.15871 0.12316 0.07129 1.17438 0.81410 0.75465 0.51437 0.81169 0.91671 0.89557 0.23045 -0.03676 0.17881 1.17438 0.81413 0.75452 0.52545 0.85784 0.92233 0.84252 0.07927 0.13407 0.15234 1.17438 0.81411 0.75435 0.52623 0.81177 0.93124 0.88085 0.18664 0.10780 0.05999 0.50927 0.23408 0.51235 0.23237 0.50878 0.21756 0.50640 0.22209 0.51546 0.26834 0.51246 0.25247 0.51143 0.25465 0.50996 0.25419 0.51521 0.22750 0.51203 0.26018 0.51482 0.26621 0.51114 0.25488 0.51077 0.24705 0.50223 0.24995 0.50552 0.24525 0.50927 0.24896 0.51970 0.22718 0.51254 0.20969 0.51768 0.22599 0.51931 0.23323 0.52011 0.25374 0.51939 0.25039 0.51858 0.24956 0.51953 0.24251 0.51992 0.24949 0.51923 0.24364 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 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 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 -0.151849 -0.135682 0.131722 0.099183 0.125235 0.100212 0.141332 0.174277 0.006999 -0.010734 -0.860577 -0.833880 -0.843675 -0.813673 -0.674392 -0.698046 0.500242 0.518197 -0.413916 -0.385652 -0.414731 -0.410976 -0.244900 -0.239740 -0.232532 -0.253975 -0.256847 -0.247363 0.256648 0.255276 0.273660 0.271505 0.216199 0.235065 0.233916 0.235849 0.257287 0.227793 0.218973 0.233984 0.242178 0.247818 0.249230 0.241763 0.253122 0.277772 0.256328 0.247457 0.226152 0.230224 0.231854 0.237964 0.230595 0.237128 0.00000 -9.92885 -9.92875 -9.92659 -9.91961 -9.91806 -9.91791 -9.91640 -9.91604 -9.91512 -9.91497 -9.91482 -9.91466 -9.91227 -9.91206 -9.90452 -9.90225 -9.90160 -9.90114 -9.90043 -9.89918 -9.89647 -9.89317 -9.88644 -0.96040 -0.95643 -0.80029 -0.78791 -0.77375 -0.73434 -0.73393 -0.71462 -0.70640 -0.68270 -0.66840 -0.66382 -0.65799 -0.64624 -0.63956 -0.62593 -0.59861 -0.55502 -0.55209 -0.54970 -0.54117 -0.53329 -0.52247 -0.49181 -0.47433 -0.46714 -0.45946 -0.44825 -0.43401 -0.42292 -0.41764 -0.41226 -0.40888 -0.40256 -0.39932 -0.39670 -0.38915 -0.38235 -0.38039 -0.37870 -0.37782 -0.37297 -0.36884 -0.36570 -0.36427 -0.36189 -0.36036 -0.35509 -0.34599 -0.34358 -0.33990 -0.33121 -0.32859 -0.32564 -0.31705 -0.31418 -0.30951 -0.30803 -0.30528 -0.30232 -0.29530 -0.29411 -0.29176 -0.23721 -0.23555 -0.22667 -0.22094 -0.21641 -0.21236 -0.20478 -0.19795 -0.08901 -0.08002 -0.04844 -0.04649 -0.03484 -0.03329 -0.03253 -0.02573 0.06618 0.07066 0.07677 0.08137 0.08436 0.08759 0.08985 0.09903 0.10478 0.11113 0.11460 0.11724 0.11996 0.12402 0.12560 0.12972 0.13297 0.13667 0.14083 0.14321 0.14486 0.14735 0.14855 0.15409 0.15514 0.15855 0.16107 0.16201 0.16862 0.17124 0.17590 0.17828 0.18254 0.19434 0.20155 0.20619 0.21107 0.21362 0.21801 0.22569 0.23011 0.23349 0.23406 0.24008 0.24220 0.25307 0.25741 0.26062 0.26838 0.27467 0.27935 0.28542 0.28803 0.29019 0.29335 0.29393 0.29886 0.30332 0.30559 0.30988 0.31894 0.32100 0.32665 0.32763 0.33137 0.33591 0.33889 0.34808 0.35288 0.35878 0.35969 0.36216 0.36620 0.36959 0.37167 0.37448 0.37644 0.38252 0.38605 0.39227 0.39488 0.40280 0.40392 0.40716 0.41255 0.41433 0.42166 0.42304 0.42431 0.42998 0.43033 0.43896 0.44083 0.44505 0.44933 0.45671 0.45906 0.46706 0.47206 0.47853 0.47982 0.48520 0.48841 0.49727 0.50199 0.51553 0.52521 0.52879 0.54093 0.54171 0.54733 0.56833 0.57629 0.58533 0.58866 0.60257 0.60636 0.61151 0.61657 0.62487 0.62798 0.63363 0.63941 0.64331 0.65595 0.66301 0.67420 0.68014 0.68267 0.69040 0.70125 0.71767 0.73337 0.75689 0.77381 0.78487 0.79709 0.80666 0.82092 0.82941 0.84943 0.86128 0.86930 0.88986 0.90449 0.91570 0.91763 0.92134 0.92901 0.93657 0.93877 0.96539 0.97636 0.98422 0.99186 1.00197 1.00313 1.02207 1.02758 1.03197 1.04251 1.04778 1.05661 1.07978 1.09172 1.09714 1.09881 1.12253 1.13609 1.14626 1.15511 1.16369 1.17328 1.18228 1.18425 1.19502 1.20948 1.21832 1.22417 1.23173 1.24161 1.26311 1.26943 1.28347 1.30184 1.32175 1.33779 1.34530 1.36725 1.37029 1.38259 1.42393 1.44266 1.49302 1.50244 1.70325 1.72326 22.28706 22.33157 22.36802 22.52216 22.54340 22.54677 22.56057 22.56445 22.57801 22.59289 22.61452 22.62804 22.63493 22.63914 22.64508 22.65580 22.66029 22.66845 22.67823 22.68433 22.68835 22.73756 22.75057 22.76848 22.78438 22.89156 41.54413 41.56017 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 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5PY 5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85911 0.97621 0.88187 1.11603 1.24146 1.00602 0.26631 0.40129 0.31254 1.13255 0.85911 0.97767 0.87728 1.26206 1.00357 1.09593 0.39835 0.34684 0.22967 1.17432 0.81373 0.74596 0.48292 0.89298 0.89161 0.82842 -0.07244 -0.00182 0.17728 1.17430 0.81374 0.74565 0.46670 0.89265 0.89963 0.82713 -0.07824 -0.02916 0.16857 1.17440 0.81371 0.75083 0.46125 0.90032 0.87928 0.78914 -0.03603 -0.00371 0.14228 1.17441 0.81375 0.75199 0.45808 0.90528 0.87666 0.78597 -0.07255 -0.00205 0.15086 1.17440 0.81377 0.74932 0.45906 0.90343 0.88728 0.78315 -0.05798 0.01941 0.18381 1.17436 0.81382 0.74703 0.45009 0.91297 0.87407 0.79976 -0.12743 -0.05326 0.17651 1.17467 0.81357 0.78729 0.45879 0.85101 0.86962 0.71521 0.09178 0.08082 0.13454 1.17468 0.81359 0.78958 0.44724 0.87988 0.68831 0.86514 0.13512 0.18611 0.00886 1.17414 0.81419 0.71647 0.77217 0.94799 0.87719 0.92113 0.24255 0.16741 0.21731 1.17417 0.81426 0.72042 0.74086 0.89058 0.93276 0.91565 0.17408 0.25128 0.20307 1.17417 0.81425 0.71998 0.74497 0.89108 0.91864 0.92566 0.20285 0.24123 0.22314 1.17417 0.81427 0.71971 0.74866 0.94162 0.88281 0.91244 0.25047 0.17720 0.23039 1.17423 0.81404 0.72116 0.73748 0.93661 0.86945 0.89043 0.25442 0.09443 0.18727 1.17424 0.81405 0.72233 0.74335 0.90704 0.88417 0.90346 0.20081 0.13690 0.17634 1.17441 0.81401 0.75553 0.38333 0.90529 0.87956 0.79220 -0.20211 -0.12414 0.12653 1.17442 0.81397 0.75400 0.40356 0.82179 0.88869 0.86235 0.06283 -0.18748 -0.07513 1.17440 0.81403 0.75260 0.55347 0.92207 0.89527 0.79167 0.21023 0.07450 0.23803 1.17439 0.81403 0.75347 0.55606 0.90575 0.92181 0.78277 0.09713 0.15637 0.20353 1.17439 0.81403 0.75141 0.56897 0.82418 0.91152 0.87584 0.24153 0.02521 0.21277 1.17440 0.81404 0.75238 0.55052 0.81479 0.93247 0.86295 0.18788 0.15247 0.15304 1.17442 0.81414 0.75515 0.51987 0.90913 0.91087 0.78380 0.01730 0.13665 0.20797 1.17442 0.81413 0.75524 0.52493 0.92618 0.89422 0.78270 0.15620 -0.01165 0.21792 1.17442 0.81414 0.75587 0.52359 0.81023 0.93135 0.86060 0.15746 0.10523 0.09543 1.17442 0.81415 0.75527 0.52498 0.81933 0.91140 0.87207 0.21670 -0.03628 0.18179 1.17442 0.81417 0.75486 0.53555 0.90417 0.91021 0.78796 0.02163 0.11213 0.22882 1.17442 0.81417 0.75484 0.53869 0.81218 0.93289 0.85622 0.16262 0.11162 0.08870 0.50530 0.22046 0.51367 0.22791 0.50671 0.24385 0.50642 0.25033 0.51003 0.27265 0.51180 0.23086 0.50856 0.25730 0.50770 0.24627 0.51511 0.22928 0.51480 0.23315 0.50777 0.25762 0.50872 0.25524 0.51311 0.22388 0.50215 0.25327 0.50774 0.24307 0.51248 0.25011 0.51581 0.25480 0.51362 0.22830 0.51417 0.23272 0.51556 0.24723 0.51635 0.25958 0.51623 0.25907 0.51552 0.25466 0.51569 0.25530 0.51612 0.25698 0.51543 0.25227 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 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 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 -0.193384 -0.183022 0.067039 0.119027 0.128529 0.157581 0.084368 0.232077 0.022698 0.011501 -0.850558 -0.817132 -0.855974 -0.851749 -0.679535 -0.662692 0.495400 0.480992 -0.426271 -0.365326 -0.399860 -0.394940 -0.229311 -0.234303 -0.228322 -0.233828 -0.243938 -0.246345 0.274243 0.258420 0.249443 0.243252 0.217319 0.257342 0.234149 0.246022 0.255609 0.252049 0.234610 0.236038 0.263017 0.244580 0.249192 0.237409 0.229391 0.258078 0.253109 0.237215 0.224072 0.224695 0.229817 0.229009 0.226900 0.232296 0.00000 5.62296038e-01 3.04918048e-01 -1.74982146e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4292 0.7750 -4.4476 4.7354 -168.6847 -142.2606 -172.4841 2.7597 0.0632 -10.8896 -7.5416 18.8826 -11.3410 2.7597 0.0632 -10.8896 -4.0426 -9.0216 -20.9043 21.3648 -13.0095 -3.9059 -15.7018 -15.0297 0.3620 5.6596 -7238.1788 -6311.0405 -1360.2990 -560.9331 485.0268 -711.4353 84.0738 510.1121 209.8486 -2265.5595 -1599.7637 -1370.6654 -126.3697 98.2263 -244.2621 0 -1155.2649497 8.613E-9 1.191E-5 -5.6069833,14.0387311,-8.4317477,2.0517929,0.0469531,-8.0961674 C01 [X(C26H26O2)] 0.562296 0.304918 -1.7498215 @ 0.000015378 -0.000005363 -0.000002019 -0.000010190 0.000012170 0.000015940 0.000006011 0.000011607 -0.000020209 -0.000038053 -0.000007921 -0.000010518 -0.000020912 -0.000004712 -0.000003958 0.000021610 0.000022585 0.000002153 0.000023271 -0.000009107 0.000006110 -0.000040239 -0.000003245 0.000004294 -0.000028887 -0.000034011 -0.000000992 0.000050885 0.000014567 -0.000026314 0.000010423 -0.000000408 -0.000009037 -0.000002523 -0.000030131 -0.000047442 -0.000014587 0.000023995 0.000009569 0.000023830 0.000010142 0.000005232 0.000008674 0.000027425 0.000023161 -0.000013769 -0.000012781 0.000025691 -0.000014220 -0.000005381 -0.000004287 -0.000004966 -0.000001494 -0.000010228 0.000000973 -0.000009236 -0.000003682 0.000007284 0.000000813 0.000004916 0.000001034 -0.000000130 0.000003933 0.000007755 0.000005611 0.000008727 0.000005110 0.000002487 0.000001891 0.000004314 -0.000006999 -0.000000770 0.000006107 0.000004164 0.000007937 0.000003148 -0.000007467 0.000005912 -0.000001210 0.000004864 0.000001657 0.000002442 0.000004516 0.000006895 -0.000001752 0.000004227 0.000005154 0.000002668 0.000001717 0.000004643 -0.000006129 0.000008633 0.000006445 -0.000003423 0.000002898 0.000006317 -0.000007733 -0.000005813 0.000003725 -0.000000580 0.000010268 0.000002985 0.000005260 -0.000008332 -0.000004558 -0.000000083 -0.000006238 -0.000011605 0.000001743 0.000002127 -0.000001185 -0.000011242 -0.000005244 -0.000009521 -0.000009989 0.000000084 -0.000008173 -0.000003839 -0.000005805 -0.000019039 -0.000000699 -0.000001016 0.000002851 0.000007224 -0.000007833 -0.000010706 -0.000003214 0.000000872 0.000003179 -0.000000656 0.000003897 -0.000000354 0.000003043 0.000001715 0.000004642 0.000000431 -0.000002784 -0.000002627 0.000001415 0.000004308 0.000004638 0.000002010 -0.000003908 0.000001185 0.000001401 0.000001049 0.000005558 0.000001822 -0.000001721 0.000000181 0.000002145 0.000003203 0.000007373 0.000004772 -0.000002707 0.000004433 0.000002347 0.000000118 0.000002922 0.000004367 -0.000000276 0.000006972 344.27699999999976 AuxInfo=1/0/N:14,12,13,11,27,28,23,24,25,26,19,20,21,22,15,16,8,6,7,5,17,18,9,10,3,4,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1C3C3C3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000264879 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C26H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.27699999999976 0 1 AuxInfo=1/0/N:14,12,13,11,27,28,23,24,25,26,19,20,21,22,15,16,8,6,7,5,17,18,9,10,3,4,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1C3C3C3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26739.inp" -scrdir="/scratch/" chk=000264879-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 000264879 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 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 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 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 0 0 0 0 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 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| 0.000201 0.000053 0.137332 0.023560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.116724e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2498.6293037486 332 776 332 99 99 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 54 54 54 1.00e+00 60 F C26H26O2 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 0 344.27699999999976 AuxInfo=1/0/N:14,12,13,11,27,28,23,24,25,26,19,20,21,22,15,16,8,6,7,5,17,18,9,10,3,4,1,2/E:(2,3)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(18,19)(21,22)(23,24)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:54O1O1C3C3C3C3C3C3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2087888 0.1412539 0.0962314 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= 24310 NPrTT= 123922 LenC2= 20809 LenP2D= 63500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.96D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 318 319 319 319 319 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1154.74986824632 -1154.76670750018 -0.016839253858 -1155.04543552937 -0.278728029192 -1154.27340355304 0.772031976323 -1155.21090991908 -0.937506366034 -1155.26316979064 -0.052259871562 -1155.26457186255 -0.001402071910 -1155.26465549483 -0.000083632277 -1155.26469268362 -0.000037188791 -1155.26486760022 -0.000174916606 -1155.26488770073 -0.000020100502 -1155.26487059033 0.000017110392 -1155.26489191680 -0.000021326464 -1155.26489260506 -0.000000688266 -1155.26489260977 -0.000000004704 -1155.26489261011 -0.000000000339 -1155.26489261020 -0.000000000096 -1155.26489261015 0.000000000057 -1155.26489261 18 1.149231326155e+03 -7.683013046908e+03 2.879887524395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 402653184 MDV= 402426515 LenX= 402426515 LenY= 402315850 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 5.91D+02 6.50D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.69D+02 1.89D+00. 162 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 4.45D-01 5.39D-02. 162 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.55D-04 7.38D-04. 101 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 2.62D-08 1.32D-05. 8 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.40D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 4.28D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 760 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.913 -25.834 307.780 -1.133 -31.514 197.853 583.135 -30.878 578.022 -2.927 -93.480 407.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15451.900S Tue Mar 6 00:46:53 2018 -18.76538 -18.76048 -9.99981 -9.99569 -9.92967 -9.92884 -9.92874 -9.92657 -9.91961 -9.91805 -9.91789 -9.91640 -9.91603 -9.91512 -9.91498 -9.91482 -9.91466 -9.91227 -9.91206 -9.90452 -9.90226 -9.90161 -9.90114 -9.90043 -9.89919 -9.89648 -9.89317 -9.88643 -0.96040 -0.95643 -0.80029 -0.78789 -0.77375 -0.73434 -0.73392 -0.71462 -0.70640 -0.68271 -0.66841 -0.66382 -0.65799 -0.64624 -0.63956 -0.62593 -0.59861 -0.55502 -0.55209 -0.54970 -0.54117 -0.53329 -0.52248 -0.49181 -0.47431 -0.46714 -0.45945 -0.44825 -0.43401 -0.42292 -0.41764 -0.41225 -0.40888 -0.40255 -0.39932 -0.39670 -0.38915 -0.38235 -0.38040 -0.37870 -0.37782 -0.37297 -0.36884 -0.36570 -0.36427 -0.36189 -0.36036 -0.35509 -0.34599 -0.34358 -0.33990 -0.33120 -0.32859 -0.32564 -0.31705 -0.31419 -0.30950 -0.30803 -0.30528 -0.30232 -0.29530 -0.29410 -0.29176 -0.23722 -0.23556 -0.22667 -0.22094 -0.21641 -0.21236 -0.20478 -0.19795 -0.08902 -0.08002 -0.04845 -0.04649 -0.03484 -0.03329 -0.03253 -0.02573 0.06619 0.07067 0.07677 0.08139 0.08437 0.08760 0.08986 0.09904 0.10478 0.11114 0.11462 0.11725 0.11997 0.12402 0.12560 0.12972 0.13297 0.13668 0.14085 0.14322 0.14486 0.14737 0.14855 0.15410 0.15515 0.15855 0.16107 0.16201 0.16863 0.17125 0.17590 0.17828 0.18255 0.19434 0.20156 0.20621 0.21108 0.21363 0.21802 0.22568 0.23015 0.23349 0.23408 0.24008 0.24220 0.25309 0.25742 0.26064 0.26840 0.27470 0.27935 0.28545 0.28803 0.29019 0.29334 0.29398 0.29886 0.30333 0.30561 0.30990 0.31899 0.32103 0.32666 0.32762 0.33138 0.33592 0.33889 0.34809 0.35288 0.35878 0.35970 0.36216 0.36622 0.36964 0.37167 0.37450 0.37649 0.38252 0.38607 0.39228 0.39490 0.40281 0.40392 0.40716 0.41254 0.41431 0.42168 0.42302 0.42430 0.42997 0.43038 0.43896 0.44085 0.44505 0.44932 0.45671 0.45908 0.46709 0.47209 0.47854 0.47980 0.48521 0.48842 0.49728 0.50203 0.51552 0.52520 0.52879 0.54096 0.54171 0.54733 0.56835 0.57629 0.58529 0.58868 0.60257 0.60635 0.61150 0.61656 0.62486 0.62798 0.63364 0.63943 0.64331 0.65596 0.66302 0.67421 0.68017 0.68267 0.69038 0.70126 0.71766 0.73336 0.75692 0.77378 0.78483 0.79710 0.80666 0.82092 0.82940 0.84944 0.86126 0.86932 0.88986 0.90449 0.91570 0.91763 0.92134 0.92900 0.93659 0.93877 0.96541 0.97636 0.98422 0.99188 1.00197 1.00313 1.02206 1.02758 1.03197 1.04251 1.04778 1.05660 1.07978 1.09175 1.09715 1.09881 1.12252 1.13610 1.14629 1.15511 1.16371 1.17328 1.18229 1.18422 1.19504 1.20947 1.21835 1.22419 1.23173 1.24161 1.26311 1.26944 1.28348 1.30185 1.32174 1.33778 1.34529 1.36726 1.37029 1.38261 1.42393 1.44264 1.49302 1.50244 1.70324 1.72324 22.28706 22.33157 22.36803 22.52216 22.54339 22.54677 22.56056 22.56445 22.57801 22.59289 22.61453 22.62804 22.63494 22.63913 22.64508 22.65580 22.66030 22.66846 22.67824 22.68433 22.68835 22.73758 22.75058 22.76848 22.78437 22.89157 41.54413 41.56018 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 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 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 -0.193347 -0.183037 0.067341 0.119141 0.128302 0.157376 0.084505 0.231973 0.022533 0.011455 -0.850437 -0.817041 -0.856011 -0.851737 -0.679393 -0.662711 0.495284 0.480996 -0.426361 -0.365165 -0.399701 -0.394948 -0.229283 -0.234279 -0.228355 -0.233826 -0.243909 -0.246333 0.274230 0.258425 0.249391 0.243204 0.217246 0.257320 0.234169 0.246025 0.255639 0.252079 0.234593 0.236011 0.263023 0.244560 0.249193 0.237428 0.229417 0.258050 0.253062 0.237167 0.224068 0.224679 0.229826 0.228996 0.226883 0.232285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 C C C -0.193347 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