Gaussian 09 GINC-KIMIK2023 CBGUSER 000262778 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.32059999999973 0 1 AuxInfo=1/0/N:27,26,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:51SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s2;s26;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12387.inp" -scrdir="/scratch/" chk=000262778.chk nprocshared=4 mem=7GB #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 000262778 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 26 26 26 27 27 27 4 8 25 26 25 5 6 7 9 12 10 13 11 14 15 28 29 16 30 17 31 18 32 19 33 20 34 21 35 25 36 37 22 38 23 39 24 40 22 41 23 42 24 43 44 45 46 27 47 48 49 50 51 1.8575 1.8165 1.3765 1.4628 1.2084 1.5125 1.5209 1.5148 1.4015 1.4086 1.4036 1.4067 1.406 1.4042 1.5178 1.1113 1.1136 1.3996 1.0912 1.3975 1.091 1.3956 1.0949 1.3948 1.093 1.3974 1.093 1.3984 1.0912 1.5051 1.1164 1.1146 1.3959 1.0892 1.3975 1.0889 1.3986 1.0892 1.3999 1.0891 1.398 1.0891 1.3965 1.0891 1.0882 1.0881 1.0879 1.5143 1.1045 1.1053 1.0975 1.1007 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 25 1 1 1 5 5 6 4 4 9 4 4 10 4 4 11 1 1 1 15 15 28 5 5 16 6 6 17 7 7 18 5 5 19 6 6 20 7 7 21 8 8 8 25 25 36 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 16 16 19 17 17 20 18 18 21 2 2 3 2 2 2 27 27 47 26 26 26 49 49 50 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 8 26 5 6 7 6 7 7 9 12 12 10 13 13 11 14 14 15 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 25 36 37 36 37 37 22 38 38 23 39 39 24 40 40 22 41 41 23 42 42 24 43 43 19 44 44 20 45 45 21 46 46 3 15 15 27 47 48 47 48 48 49 50 51 50 51 51 108.8888 118.218 107.8359 99.9519 108.6173 112.7205 114.1987 112.3638 121.8997 119.2305 118.8553 121.0006 119.9299 119.063 120.7138 120.8494 118.4285 109.6552 106.8575 111.5462 111.2912 111.3971 105.9614 120.4436 120.6765 118.8772 120.4154 120.4385 119.1456 120.8554 120.2972 118.8459 120.5356 119.9119 119.5491 120.2432 120.9571 118.7907 120.6709 120.6173 118.7115 110.7906 111.3797 111.6528 108.8083 109.5779 104.4151 120.3437 119.587 120.069 120.2749 119.6976 120.0276 120.2248 119.7709 120.0043 120.2144 119.8691 119.9158 120.3648 119.6578 119.9772 120.3699 119.6023 120.0279 119.5781 120.291 120.1299 119.604 120.2133 120.1819 119.4271 120.2324 120.3402 122.1339 108.2958 129.5656 109.8847 108.5094 100.7811 112.6454 113.3043 110.9837 111.5838 111.121 111.5023 107.1634 107.8065 107.4458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 26 26 25 25 25 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 4 4 14 14 4 4 11 11 1 1 1 28 28 28 29 29 29 5 5 30 30 6 6 31 31 7 7 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 2 2 2 47 47 47 48 48 48 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 4 4 4 8 8 8 25 25 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 5 6 7 15 28 29 3 15 27 47 48 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 16 30 16 30 19 33 19 33 17 31 17 31 20 34 20 34 18 32 18 32 21 35 21 35 25 36 37 25 36 37 25 36 37 22 38 22 38 23 39 23 39 24 40 24 40 22 41 22 41 23 42 23 42 24 43 24 43 2 3 2 3 2 3 19 44 19 44 20 45 20 45 21 46 21 46 16 44 16 44 17 45 17 45 18 46 18 46 49 50 51 49 50 51 49 50 51 49.6117 167.5417 -74.6356 -106.5317 132.7303 17.3537 1.4127 -179.3095 77.2869 -46.2765 -162.9028 -130.4653 50.9365 120.1718 -58.4263 -9.6504 171.7514 -133.9981 46.9381 -19.7553 161.1809 110.9984 -68.0655 59.4436 -121.6149 -60.9361 118.0053 169.0646 -11.9939 179.5047 -1.0944 -1.8921 177.5089 -179.5441 1.1349 1.8147 -177.5063 179.1673 -1.1052 -1.7608 177.9666 -178.7483 2.3562 2.1698 -176.7258 -179.2988 1.1502 1.7346 -177.8164 179.441 -0.7411 -1.5938 178.224 -173.4121 65.3239 -50.9752 -55.3983 -176.6624 67.0385 62.6155 -58.6486 -174.9477 0.7103 -179.4806 -178.7013 1.1079 0.2519 -179.7486 -179.4791 0.5205 -0.7376 179.2986 178.8198 -1.1441 -0.5489 179.754 178.7746 -0.9226 -1.0764 179.1021 177.8429 -1.9787 0.46 -179.5673 -179.3612 0.6114 173.3198 -7.4735 -63.9115 115.2952 49.6827 -131.1106 0.5829 -179.7931 -179.2253 0.3986 0.8667 -179.4412 -179.1328 0.5593 -0.4327 179.7563 179.5311 -0.2799 -0.6612 179.7143 179.0358 -0.5887 -0.454 179.8538 179.367 -0.3252 0.5704 -179.6188 -179.4021 0.4086 50.866 -68.6733 171.4842 171.9759 52.4366 -67.4059 -60.997 179.4637 59.6212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 306 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 51 51 51 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= 116078 LenC2= 19483 LenP2D= 59277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.38D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00127 0.00243 0.00281 0.00553 0.00683 0.00778 0.01322 0.01553 0.01778 0.01811 0.01962 0.01991 0.02017 0.02048 0.02066 0.02078 0.02091 0.02096 0.02106 0.02113 0.02114 0.02119 0.02119 0.02121 0.02121 0.02122 0.02130 0.02130 0.02145 0.02151 0.02170 0.02200 0.02212 0.02387 0.02619 0.03654 0.03794 0.04260 0.04842 0.05094 0.05352 0.05410 0.05585 0.05694 0.05729 0.07664 0.08798 0.09247 0.10850 0.11502 0.12071 0.12662 0.13365 0.13901 0.14116 0.15161 0.15718 0.15807 0.15928 0.15972 0.15989 0.15992 0.15999 0.16002 0.16003 0.16007 0.16013 0.16027 0.16034 0.16058 0.16105 0.16123 0.16315 0.19975 0.21066 0.21467 0.21653 0.21924 0.21997 0.22013 0.22027 0.22045 0.22141 0.22508 0.23400 0.23627 0.24043 0.24397 0.25220 0.25941 0.26643 0.28664 0.30115 0.30968 0.31396 0.31592 0.31787 0.32232 0.32350 0.32593 0.32904 0.33082 0.33181 0.33429 0.33655 0.33883 0.34133 0.34153 0.34299 0.34501 0.34646 0.34841 0.34908 0.34911 0.34917 0.34923 0.34934 0.34961 0.34992 0.35033 0.35048 0.35300 0.35759 0.36181 0.38622 0.41514 0.41580 0.41681 0.41973 0.42455 0.42827 0.44050 0.45014 0.45368 0.45475 0.45608 0.45792 0.45850 0.45943 0.46049 0.46272 0.46380 0.48623 0.49818 0.53735 0.93450 RFO step: Lambda=-2.10397074D-08. 1 2 3 0.00106416 0.00000102 0.00000000 0.00000070 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 3.71964 3.58509 2.64204 2.82852 2.36942 2.90648 2.92859 2.93013 2.67937 2.69023 2.68109 2.68311 2.67313 2.68976 2.90311 2.08371 2.07960 2.67440 2.06804 2.67014 2.06896 2.67362 2.06900 2.66222 2.06922 2.66603 2.07016 2.66356 2.07071 2.87460 2.08992 2.08758 2.66670 2.07057 2.66927 2.07113 2.66673 2.07097 2.67804 2.07081 2.67197 2.07086 2.67443 2.07101 2.07048 2.07058 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0.00028 -0.00018 -0.00014 -0.00022 -0.00026 0.00020 0.00016 -0.00005 0.00005 -0.00010 0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00056 0.00054 0.00042 0.00049 0.00047 0.00034 0.00043 0.00041 0.00029 -0.00001 -0.00003 -0.00008 -0.00010 0.00006 0.00006 0.00001 0.00002 0.00010 0.00007 0.00000 -0.00003 -0.00004 -0.00006 0.00011 0.00009 -0.00009 -0.00006 -0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00166 0.00162 0.00177 0.00173 0.00182 0.00178 0.00001 -0.00004 0.00002 -0.00002 0.00006 0.00000 0.00005 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00006 0.00004 0.00008 -0.00004 0.00001 -0.00008 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00038 -0.00024 -0.00036 -0.00024 -0.00010 -0.00022 -0.00028 -0.00014 -0.00026 3.71964 3.58510 2.64202 2.82856 2.36946 2.90646 2.92860 2.93009 2.67937 2.69024 2.68109 2.68313 2.67313 2.68977 2.90317 2.08371 2.07962 2.67440 2.06806 2.67016 2.06897 2.67360 2.06901 2.66221 2.06920 2.66603 2.07016 2.66357 2.07071 2.87462 2.08992 2.08757 2.66672 2.07058 2.66927 2.07113 2.66675 2.07097 2.67806 2.07081 2.67198 2.07086 2.67444 2.07102 2.07049 2.07059 2.07055 2.89372 2.08689 2.08211 2.08575 2.08407 2.09005 1.77930 2.03449 1.83958 1.82625 1.95482 1.99236 1.98104 1.86534 2.12867 2.08998 2.06105 2.11958 2.09422 2.06419 2.15970 2.05955 2.06266 1.95367 1.84680 1.89044 1.94575 1.94355 1.87922 2.11097 2.09179 2.08042 2.10885 2.09280 2.08153 2.11013 2.08022 2.09265 2.11306 2.07940 2.09041 2.11089 2.08582 2.08646 2.11214 2.08859 2.08238 1.95270 1.92313 1.94696 1.88727 1.90013 1.84986 2.10115 2.08452 2.09751 2.10146 2.08583 2.09589 2.10230 2.08485 2.09603 2.09940 2.08845 2.09526 2.10010 2.08745 2.09562 2.09925 2.08760 2.09632 2.08059 2.10222 2.10034 2.08061 2.10108 2.10149 2.07984 2.10239 2.10094 2.15283 1.92641 2.20382 1.93198 1.89486 1.80780 1.94234 1.95660 1.92505 1.93539 1.93250 1.91592 1.90200 1.88890 1.88796 0.94868 3.05536 -1.21348 -1.79059 2.36977 0.35882 -0.00325 3.12286 1.51389 -0.62295 -2.66903 -1.84768 1.20249 2.44141 -0.79161 0.29781 -2.93521 -2.46924 0.78359 -0.46728 2.78555 1.73808 -1.29228 -0.08339 3.11362 -2.16408 1.03292 1.90700 -1.17918 3.06130 -0.08202 0.00968 -3.13364 -3.07198 0.04269 -0.01830 3.09637 -3.05044 0.09390 -0.01823 3.12611 3.05992 -0.07802 0.02606 -3.11187 -3.09469 0.02629 -0.00860 3.11237 3.09840 -0.03083 0.00908 -3.12016 -3.13454 1.04846 -1.00119 -1.06965 3.11335 1.06370 1.02956 -1.07062 -3.12027 0.00329 -3.13326 -3.13658 0.01005 0.00119 3.14130 3.14005 -0.00302 0.00204 3.14143 -3.11878 0.02060 0.01398 -3.14035 -3.10052 0.02833 -0.01688 3.13213 3.12105 -0.01312 -0.00297 -3.13851 3.12630 -0.00923 2.92113 -0.23650 -1.24107 1.88448 0.76122 -2.39641 -0.00794 3.14117 3.12858 -0.00550 0.00848 -3.13804 -3.13163 0.00503 0.00425 3.13982 -3.13513 0.00044 -0.00060 3.13348 -3.12940 0.00468 -0.00072 -3.13738 3.13342 -0.00324 -0.00377 -3.13935 3.13173 -0.00384 0.97022 -1.14338 3.05650 3.07910 0.96551 -1.11780 -1.03880 3.13079 1.04748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.007231 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.024952e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 26 26 26 27 27 27 4 8 25 26 25 5 6 7 9 12 10 13 11 14 15 28 29 16 30 17 31 18 32 19 33 20 34 21 35 25 36 37 22 38 23 39 24 40 22 41 23 42 24 43 44 45 46 27 47 48 49 50 51 1.9683 1.8971 1.3981 1.4968 1.2538 1.538 1.5497 1.5506 1.4179 1.4236 1.4188 1.4198 1.4146 1.4234 1.5363 1.1027 1.1005 1.4152 1.0944 1.413 1.0948 1.4148 1.0949 1.4088 1.095 1.4108 1.0955 1.4095 1.0958 1.5212 1.1059 1.1047 1.4112 1.0957 1.4125 1.096 1.4112 1.0959 1.4172 1.0958 1.4139 1.0959 1.4152 1.0959 1.0957 1.0957 1.0957 1.5313 1.1043 1.1018 1.1037 1.1029 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 25 1 1 1 5 5 6 4 4 9 4 4 10 4 4 11 1 1 1 15 15 28 5 5 16 6 6 17 7 7 18 5 5 19 6 6 20 7 7 21 8 8 8 25 25 36 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 16 16 19 17 17 20 18 18 21 2 2 3 2 2 2 27 27 47 26 26 26 49 49 50 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 8 26 5 6 7 6 7 7 9 12 12 10 13 13 11 14 14 15 28 29 28 29 29 16 30 30 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 25 36 37 36 37 37 22 38 38 23 39 39 24 40 40 22 41 41 23 42 42 24 43 43 19 44 44 20 45 45 21 46 46 3 15 15 27 47 48 47 48 48 49 50 51 50 51 51 101.9477 116.5706 105.4029 104.6242 112.0079 114.1503 113.5086 106.8805 121.9668 119.7453 118.0887 121.4449 119.9897 118.2702 123.7481 117.9986 118.1802 111.9269 105.8198 108.3131 111.4888 111.3589 107.6696 120.9502 119.8518 119.1979 120.8281 119.9089 119.2628 120.9021 119.1877 119.8995 121.0697 119.1412 119.7714 120.9446 119.5083 119.5468 121.0183 119.6669 119.311 111.8897 110.1784 111.5551 108.1322 108.8698 105.9867 120.3874 119.4335 120.1785 120.4046 119.5097 120.0857 120.4537 119.4533 120.0929 120.287 119.6595 120.0494 120.3271 119.6018 120.0698 120.2783 119.6106 120.1102 119.209 120.4493 120.3404 119.2105 120.3825 120.4064 119.165 120.4583 120.3757 123.3486 110.3723 126.2724 110.6881 108.5654 103.5869 111.2862 112.1053 110.2998 110.8957 110.7316 109.7656 108.9756 108.2263 108.1673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 26 26 25 25 25 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 4 4 14 14 4 4 11 11 1 1 1 28 28 28 29 29 29 5 5 30 30 6 6 31 31 7 7 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 2 2 2 47 47 47 48 48 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 4 4 4 8 8 8 25 25 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 5 6 7 15 28 29 3 15 27 47 48 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 16 30 16 30 19 33 19 33 17 31 17 31 20 34 20 34 18 32 18 32 21 35 21 35 25 36 37 25 36 37 25 36 37 22 38 22 38 23 39 23 39 24 40 24 40 22 41 22 41 23 42 23 42 24 43 24 43 2 3 2 3 2 3 19 44 19 44 20 45 20 45 21 46 21 46 16 44 16 44 17 45 17 45 18 46 18 46 49 50 51 49 50 51 49 50 54.3628 175.0579 -69.5285 -102.6085 135.7577 20.5382 -0.1982 178.917 86.7374 -35.6869 -152.9249 -105.8784 68.8936 139.8834 -45.3446 17.0586 -168.1694 -141.4512 44.8974 -26.754 159.5945 99.6084 -74.043 -4.7611 178.4107 -123.9852 59.1866 109.2701 -67.5581 175.4102 -4.6927 0.5551 -179.5478 -176.0241 2.442 -1.0508 177.4152 -174.7914 5.364 -1.0342 179.1211 175.333 -4.4554 1.4819 -178.3064 -177.3099 1.5031 -0.4871 178.3259 177.5263 -1.7657 0.518 -178.774 -179.6283 60.0416 -57.388 -61.3146 178.3553 60.9257 58.9648 -61.3653 -178.7949 0.1895 -179.5208 -179.7083 0.5814 0.065 179.9799 179.9106 -0.1744 0.1114 179.9869 -178.6931 1.1823 0.8035 -179.9254 -177.653 1.6181 -0.9622 179.461 178.8261 -0.7507 -0.1717 -179.8227 179.1227 -0.5282 167.2737 -13.643 -71.2095 107.8737 43.5109 -137.4058 -0.4551 179.9777 179.2531 -0.3141 0.4824 -179.7969 -179.432 0.2887 0.2455 179.9 -179.6292 0.0253 -0.0359 179.5318 -179.3041 0.2636 -0.0387 -179.7594 179.536 -0.1846 -0.2149 -179.8697 179.4343 -0.2205 55.6111 -65.4971 175.145 176.4334 55.3252 -64.0326 -59.5026 179.3892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.32059999999973 AuxInfo=1/0/N:27,26,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:51SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s2;s26;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2506152 0.1135019 0.1041200 -9.95012 -9.91879 -9.91703 -9.91566 -9.91345 -9.90840 -9.90521 -9.90479 -9.90449 -9.90231 -9.90210 -9.90185 -9.90148 -9.90110 -9.90084 -9.90022 -9.89986 -9.89976 -9.89890 -9.89884 -9.89685 -9.88735 -7.66942 -5.69308 -5.68723 -5.67790 -1.02379 -0.94185 -0.81464 -0.78275 -0.77989 -0.75573 -0.73360 -0.70237 -0.68576 -0.68491 -0.67731 -0.67442 -0.67309 -0.65748 -0.61863 -0.58730 -0.56145 -0.55805 -0.54877 -0.53927 -0.53853 -0.53191 -0.50485 -0.48995 -0.47477 -0.47181 -0.45774 -0.44693 -0.44056 -0.42240 -0.41842 -0.41727 -0.40899 -0.40336 -0.40090 -0.39629 -0.39460 -0.38808 -0.37876 -0.37705 -0.37485 -0.37382 -0.37305 -0.36280 -0.34912 -0.34620 -0.34198 -0.33067 -0.32762 -0.32257 -0.32013 -0.31494 -0.31340 -0.30626 -0.30550 -0.30133 -0.29467 -0.29040 -0.28512 -0.26550 -0.25259 -0.23689 -0.23423 -0.22899 -0.22729 -0.22402 -0.22116 -0.21217 -0.17944 -0.05604 -0.04393 -0.03866 -0.03699 -0.03163 -0.02734 -0.02633 0.03467 0.05178 0.07174 0.08317 0.09272 0.09416 0.09686 0.09994 0.10260 0.10957 0.11600 0.11775 0.11986 0.13031 0.13381 0.13503 0.13581 0.13843 0.14137 0.14332 0.14854 0.15614 0.15748 0.16195 0.16271 0.16511 0.16830 0.17790 0.18655 0.19260 0.19557 0.19814 0.20254 0.20700 0.21012 0.21620 0.21860 0.22498 0.23206 0.23922 0.24004 0.24681 0.25299 0.25510 0.25599 0.25889 0.25996 0.26541 0.27233 0.27305 0.28192 0.28318 0.28672 0.29131 0.29558 0.29883 0.31317 0.31525 0.31857 0.32691 0.33175 0.33560 0.33828 0.34391 0.34885 0.35570 0.36058 0.36343 0.36648 0.37202 0.37305 0.37843 0.37882 0.38697 0.38850 0.39439 0.39832 0.40160 0.40579 0.41102 0.41297 0.42124 0.42716 0.43031 0.43202 0.43627 0.43764 0.44554 0.44962 0.45402 0.45823 0.46311 0.47150 0.47536 0.48541 0.49884 0.50560 0.51602 0.51731 0.52792 0.53343 0.53892 0.54434 0.55650 0.56774 0.57063 0.57365 0.58334 0.60263 0.60628 0.61639 0.62913 0.63559 0.63814 0.64143 0.65237 0.66080 0.66183 0.66859 0.67893 0.68210 0.68804 0.69476 0.70221 0.72059 0.72198 0.73088 0.73538 0.74960 0.76122 0.78361 0.79591 0.82014 0.82534 0.83262 0.86033 0.87173 0.87535 0.88254 0.89681 0.90706 0.92007 0.92373 0.92729 0.93071 0.94464 0.94900 0.96040 0.96919 0.98059 1.00186 1.00837 1.01842 1.03455 1.04077 1.04880 1.05007 1.06918 1.08187 1.10370 1.10819 1.11847 1.12186 1.12432 1.14306 1.15063 1.18507 1.18843 1.19604 1.22112 1.22826 1.23501 1.25890 1.26363 1.29773 1.31805 1.32406 1.34058 1.34752 1.39680 1.43316 1.44059 1.46986 1.52839 1.54833 1.55352 1.66758 1.74180 5.22640 5.24173 5.40598 7.52306 22.29576 22.40083 22.40829 22.41984 22.49005 22.55239 22.55506 22.56420 22.57322 22.58016 22.59735 22.60579 22.62349 22.65714 22.68165 22.68427 22.69387 22.70058 22.70567 22.70972 22.79187 22.80296 22.80758 22.81383 41.52205 41.55300 191.78368 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 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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 1 0.1425 1.5614 0.0037 1.5679 -149.5514 -157.2467 -160.0003 7.8932 -2.2743 -0.7800 6.0480 -1.6472 -4.4008 7.8932 -2.2743 -0.7800 9.5579 72.2298 45.6881 -19.5233 48.5281 -56.4745 -34.1877 -1.5775 28.4908 8.3650 -8304.6393 -3176.7625 -2816.6473 -436.2340 -7.4200 -629.3370 253.0236 173.0470 296.1247 -2004.4565 -1938.2831 -888.0662 77.9946 30.7731 -193.5253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.32059999999973 AuxInfo=1/0/N:27,26,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:51SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s2;s26;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2688054 0.1094655 0.1002000 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= 308 308 309 309 309 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 116078 LenC2= 19405 LenP2D= 58939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.95D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 307 307 307 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1475.43813091523 -1475.52227961660 -0.084148701369 -1475.77293768662 -0.250658070021 -1474.63351743208 1.139420254548 -1475.78430229704 -1.150784864961 -1475.91027400818 -0.125971711138 -1475.91141745196 -0.001143443786 -1475.91191065902 -0.000493207059 -1475.91197261312 -0.000061954103 -1475.91197922680 -0.000006613680 -1475.91221178242 -0.000232555622 -1475.91222291157 -0.000011129147 -1475.91222061696 0.000002294611 -1475.91222323888 -0.000002621918 -1475.91222326336 -0.000000024477 -1475.91222326428 -0.000000000919 -1475.91222326440 -0.000000000124 -1475.91222326446 -0.000000000059 -1475.91222326451 -0.000000000047 -1475.91222326 19 1.470731213515e+03 -8.609522715990e+03 3.085429072931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. 5.60672837e-02 6.14319650e-01 1.44037555e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004707450 -0.021262282 -0.037714314 -0.008324057 0.012526328 -0.015237024 0.020961963 -0.041608239 0.052419435 -0.005725384 0.002183085 0.007300838 -0.002961179 -0.000820141 0.002554007 -0.001658764 0.004665212 0.003712472 -0.005713426 0.002330743 -0.000054430 0.015979219 -0.004147951 0.017573294 -0.002937736 -0.005015707 0.006904904 0.000591759 0.005232308 0.005593936 0.008835077 0.001899958 0.003481060 -0.000662672 0.002413149 -0.007380053 -0.001164123 -0.008891100 -0.002003114 -0.007634952 0.002088520 -0.003375241 -0.001577837 0.006086390 -0.003934217 0.000233981 0.003480266 0.009832715 -0.006624853 0.007395902 -0.000528360 0.008349074 -0.001692778 0.004396085 0.001365106 0.006595218 -0.007136060 -0.000874227 -0.007761751 -0.005195485 -0.008323823 -0.004448910 0.002208396 0.003807870 0.009704802 0.004908285 -0.008214695 0.001801143 -0.006866003 -0.002456643 -0.007942878 0.007107191 -0.020481619 0.033635105 -0.042161779 0.001953230 0.010246254 0.000164786 0.005711453 -0.009234743 -0.000567546 -0.001921332 0.004425082 0.000810161 0.004451559 0.003063435 -0.013037157 -0.000297854 -0.001892001 -0.000049665 0.001318321 0.001130127 0.001131570 -0.005077654 -0.003322592 0.004067749 0.000508562 -0.002199519 -0.001072200 0.002121688 0.000442863 0.000920265 -0.000199669 0.000943635 -0.001516956 0.003163404 -0.006932661 0.000529823 0.001614325 -0.001149748 0.005718914 -0.000008859 0.001063324 0.004452384 -0.002866711 0.003879394 0.000116216 0.003598282 -0.000974796 0.002629757 0.001166385 0.003145712 -0.003266824 -0.000986457 -0.003611882 -0.002652693 -0.004284181 -0.001795636 0.000735019 0.001749601 0.004593555 0.001847993 -0.004103160 0.000498164 -0.003441241 -0.000851608 -0.003759987 0.003839684 0.003312618 0.000292756 0.000176158 0.006590222 -0.001705029 0.003451663 -0.001245565 0.002479269 -0.004704527 -0.000621611 -0.000586833 0.002253870 0.005709500 0.002515460 0.001056258 0.052419435 0.009499156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1475.94101447627 -1475.94145016870 -0.000435692431 -1475.94145295580 -0.000002787095 -1475.94156030294 -0.000107347147 -1475.94155957149 0.000000731460 -1475.94156389759 -0.000004326108 -1475.94156861424 -0.000004716643 -1475.94156904234 -0.000000428101 -1475.94156905226 -0.000000009923 -1475.94156905242 -0.000000000157 -1475.94156905256 -0.000000000139 -1475.94156905256 -0.000000000007 -1475.94156905 12 1.469210827539e+03 -8.545671928460e+03 3.054501722626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.073148 -18.799939 -18.757181 -10.025132 -9.962658 -9.954012 -9.923099 -9.922540 -9.921070 -9.919922 -9.911014 -9.909897 -9.909098 -9.908794 -9.905952 -9.905887 -9.905768 -9.905665 -9.905335 -9.905224 -9.904937 -9.904792 -9.903868 -9.903645 -9.901763 -9.901376 -9.892867 -7.673741 -5.697146 -5.692689 -5.682629 -1.001273 -0.924994 -0.800288 -0.775318 -0.772331 -0.741176 -0.724303 -0.696954 -0.680167 -0.678540 -0.673421 -0.671348 -0.669346 -0.650945 -0.611506 -0.583489 -0.555110 -0.554446 -0.543704 -0.540098 -0.533581 -0.532686 -0.502109 -0.490211 -0.469355 -0.464485 -0.449743 -0.447148 -0.432333 -0.419187 -0.415688 -0.413406 -0.406723 -0.398598 -0.396330 -0.394465 -0.389839 -0.386353 -0.379974 -0.375292 -0.372837 -0.371317 -0.364914 -0.360153 -0.346287 -0.340947 -0.336427 -0.332337 -0.323226 -0.322130 -0.318169 -0.314048 -0.309303 -0.307321 -0.302431 -0.299591 -0.295863 -0.291236 -0.287562 -0.267720 -0.252259 -0.235347 -0.231549 -0.228382 -0.226078 -0.222146 -0.219949 -0.210012 -0.186348 -0.058192 -0.050163 -0.044700 -0.041192 -0.039827 -0.028214 -0.026767 0.009334 0.023695 0.057770 0.085048 0.087068 0.091363 0.093374 0.096984 0.099377 0.103755 0.106073 0.115983 0.117174 0.127824 0.133026 0.134052 0.135235 0.138115 0.139691 0.143223 0.144468 0.151751 0.155016 0.157389 0.159942 0.164603 0.169485 0.172545 0.175052 0.179688 0.186595 0.189108 0.194853 0.201296 0.202805 0.210182 0.215680 0.217983 0.222629 0.228113 0.236098 0.240937 0.246933 0.251453 0.251923 0.253964 0.254757 0.262068 0.268705 0.270403 0.276097 0.278896 0.279155 0.282304 0.288498 0.299188 0.303107 0.308937 0.314859 0.320457 0.329408 0.331171 0.339450 0.341752 0.346733 0.346949 0.351293 0.356958 0.361958 0.364388 0.366146 0.368115 0.370291 0.372620 0.383225 0.383711 0.391564 0.396573 0.400393 0.403621 0.406165 0.412705 0.417217 0.420866 0.426672 0.431912 0.438359 0.443102 0.444724 0.447918 0.449499 0.457439 0.463488 0.474096 0.477218 0.486336 0.492447 0.495800 0.501096 0.513499 0.520986 0.526595 0.530171 0.538194 0.546152 0.560062 0.569001 0.578300 0.581169 0.592606 0.600924 0.615711 0.619561 0.623079 0.627079 0.631514 0.635648 0.647291 0.653436 0.661587 0.669505 0.680004 0.695282 0.700943 0.712321 0.722315 0.727129 0.732063 0.737127 0.749850 0.761381 0.801140 0.817076 0.823935 0.838355 0.858103 0.867533 0.876924 0.887851 0.891648 0.907114 0.916193 0.917981 0.922645 0.931960 0.935088 0.937735 0.958243 0.961355 0.978089 0.995303 1.011422 1.015947 1.023710 1.031222 1.035605 1.039841 1.073859 1.078259 1.080864 1.088330 1.093504 1.096910 1.121159 1.129028 1.142494 1.147491 1.171783 1.201034 1.204499 1.209549 1.225350 1.242446 1.264296 1.273960 1.296012 1.310508 1.339191 1.363540 1.366487 1.399033 1.425932 1.451029 1.518531 1.532607 1.534506 1.669943 1.725012 5.201562 5.246202 5.343946 7.537339 22.285785 22.382022 22.396125 22.404769 22.487436 22.549589 22.553371 22.560539 22.567230 22.568809 22.575482 22.593645 22.613549 22.641989 22.645527 22.676996 22.685749 22.690806 22.696973 22.708439 22.760012 22.776546 22.784900 22.799984 41.510832 41.545162 191.790164 121.096047 29.115851 29.117159 15.957554 15.958445 15.959745 15.957201 15.954656 15.954732 15.954475 15.955014 15.955754 15.955527 15.955608 15.953731 15.954091 15.955445 15.955425 15.955650 15.955774 15.955916 15.955822 15.953957 15.954112 15.954177 15.954157 15.956916 18.393387 17.453365 17.460406 17.473112 2.485197 2.812507 1.441414 1.489775 1.492440 1.556699 1.498108 1.557572 1.582180 1.599842 1.614307 1.631871 1.656659 1.846469 1.591908 1.695716 1.444278 1.423809 1.496028 1.532090 1.582988 1.588686 1.426310 1.690405 0.976992 1.001053 1.231651 1.284088 1.058283 1.468420 1.372512 1.448677 1.524000 1.356224 1.355480 1.361041 1.350547 1.609969 1.251740 1.207530 1.200113 1.222151 1.313227 1.263765 1.313089 1.426419 1.301908 1.085376 1.291604 1.189784 1.035892 1.417696 1.368784 1.374958 1.366278 1.451690 1.398130 1.571179 1.809330 1.691430 2.335988 1.201121 1.177777 1.363829 1.877495 1.164094 1.581030 1.271754 1.900850 1.604254 1.391656 1.383218 2.212707 1.401410 1.464695 1.513248 1.889002 2.276064 2.097790 1.410157 1.447778 1.268989 1.418168 1.278029 1.223615 1.287092 1.459620 1.277634 1.271636 1.139798 1.161498 1.174090 1.171286 1.151779 1.182255 1.257049 1.298848 1.395365 1.334666 1.251455 1.025508 1.248951 1.243378 1.253968 1.364055 1.457419 1.586951 1.774787 1.438167 1.411162 1.656750 1.541491 1.459157 1.115345 1.155018 1.237775 1.259432 1.161791 1.292948 1.372559 1.208373 1.326629 1.170925 1.364518 1.319077 1.366182 1.460597 1.423397 1.482457 1.556522 1.489925 1.288860 1.415229 1.749738 1.466381 1.418724 1.694791 1.653888 1.410571 1.968518 1.782844 1.662015 1.647646 1.806300 1.650973 1.802558 1.613063 2.000482 1.544503 1.619818 1.655372 1.723754 1.872428 1.950316 1.913411 1.888790 1.938326 1.705333 1.832774 2.096135 1.813009 2.039376 2.051905 1.991560 2.192210 2.086669 2.140836 1.835816 1.898793 2.034722 2.034767 1.909113 2.210546 2.242869 2.135704 2.205935 2.765327 2.300698 2.208241 2.138765 2.017887 1.866932 1.948354 1.968509 1.911132 2.094468 1.982537 2.720819 2.703926 2.684004 3.003908 2.442992 2.211479 1.954637 2.202833 1.968175 2.221576 2.608764 2.374337 2.232902 2.688865 2.605977 2.466257 2.449895 2.856357 2.454531 2.450172 2.518387 2.646140 2.625551 2.722410 2.808146 2.696614 2.740835 2.566354 2.744649 2.907187 2.752769 2.801839 2.894025 2.934351 2.906696 2.939572 2.950996 2.893770 2.960090 2.961643 2.942656 2.906670 2.930614 3.029133 2.967791 3.034801 3.024466 2.962120 2.680194 2.624260 2.822565 2.787766 2.756800 2.733982 2.621891 2.732462 2.664305 2.679405 2.686263 2.650544 2.718397 2.846907 2.825595 2.739314 2.771914 2.971083 3.023026 2.952989 3.319157 2.816598 2.866616 2.910779 2.958574 2.953884 2.977420 5.028442 5.296794 13.890254 13.836371 13.862659 29.775634 57.408406 57.405758 57.406837 57.403941 57.406444 57.410172 57.409305 57.406495 57.405699 57.406256 57.405122 57.403092 57.380423 57.392775 57.399544 57.384641 57.397327 57.397985 57.399987 57.402159 57.390471 57.380889 57.383343 57.387520 105.849604 105.841504 495.331466 1.469210827539D+03 PT61042S Wed Mar 7 09:14:35 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74105 1.22733 0.97801 1.00742 1.06781 0.85473 1.78871 1.81013 1.79775 0.21250 0.20929 0.21162 0.57555 0.84743 0.68489 0.29805 0.87145 0.57148 1.13234 0.85932 0.94823 0.88132 1.03726 1.18037 1.22589 0.20648 0.36303 0.42092 1.13244 0.85924 0.97239 0.83389 1.25162 1.10508 1.05950 0.37711 0.34434 0.28145 1.17430 0.81358 0.69308 0.92549 0.84494 0.89169 0.87224 0.15721 0.18377 0.11327 1.17435 0.81376 0.75128 0.38199 0.79380 0.87939 0.92883 0.20838 -0.11794 -0.24933 1.17435 0.81377 0.75085 0.38299 0.84953 0.91007 0.84130 -0.02480 -0.14682 0.03741 1.17436 0.81373 0.75265 0.36205 0.92218 0.83679 0.84064 -0.22322 0.03539 -0.01936 1.17425 0.81416 0.71412 0.78653 0.83492 0.91824 0.92378 0.12741 0.19526 0.18676 1.17435 0.81393 0.75195 0.56274 0.77976 0.92149 0.93144 0.22326 0.09821 0.14417 1.17435 0.81394 0.75248 0.55302 0.86664 0.90616 0.85945 0.07967 0.19238 0.19610 1.17433 0.81390 0.75234 0.50952 0.92869 0.85172 0.85666 0.15437 0.13596 0.09485 1.17435 0.81391 0.75156 0.52762 0.77440 0.90587 0.95167 0.20706 0.00953 0.24796 1.17434 0.81395 0.75201 0.52554 0.87158 0.91716 0.84451 0.10883 0.21245 0.10091 1.17435 0.81393 0.75302 0.55608 0.92772 0.84098 0.86333 0.18982 0.14184 0.13552 1.17421 0.81406 0.72281 0.64397 0.85892 0.91569 0.92253 0.09545 0.14124 0.18700 1.17438 0.81408 0.75405 0.52691 0.77680 0.90286 0.94443 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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0.22442 0.51256 0.23383 0.51488 0.21151 0.51376 0.24000 0.51670 0.23624 0.50272 0.20992 0.50570 0.24087 0.51583 0.25447 0.51638 0.25732 0.51615 0.25804 0.51592 0.25436 0.51607 0.25929 0.51622 0.25669 0.51565 0.25361 0.51593 0.25552 0.51586 0.25578 0.51039 0.25656 0.51607 0.26164 0.50867 0.26414 0.50852 0.24271 0.50715 0.27691 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 S 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 H H H H H H H H H H H H H H H H H H H H H H H H 0.163635 -0.264681 -0.252909 -0.583007 0.407629 0.485164 0.488766 -0.673076 -0.390748 -0.403399 -0.391479 -0.359634 -0.353513 -0.355522 -0.461834 -0.261250 -0.254359 -0.244032 -0.257290 -0.239593 -0.250687 -0.249170 -0.245312 -0.245739 0.263003 -0.264194 -0.663215 0.267683 0.299708 0.269705 0.259911 0.253603 0.273607 0.246239 0.247059 0.287362 0.253430 0.229704 0.226297 0.225813 0.229714 0.224638 0.227091 0.230733 0.228543 0.228358 0.233049 0.222294 0.227199 0.248766 0.215941 0.00000 1.90378257e-01 5.83211493e-01 1.37225224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4839 1.4824 0.3488 1.5979 -147.1224 -153.8895 -163.6067 5.2362 -2.5762 1.3919 7.7505 0.9834 -8.7339 5.2362 -2.5762 1.3919 36.9173 55.1710 84.2819 0.4507 74.8442 -21.5340 -47.6372 0.8812 28.4205 13.1972 -8527.9788 -3144.4631 -2486.7132 -631.2506 -60.6295 -844.9742 164.7223 -185.9790 216.8226 -2169.1669 -1989.2552 -890.8033 168.2793 -4.9171 -201.4988 0 -1475.9415691 4.877E-9 7.134E-6 5.7623071,0.7311215,-6.4934286,3.8929985,-1.9153623,1.0348157 C01 [X(C24H24O2S1)] 0.1903783 0.5832115 0.1372252 @ -0.000005324 -0.000005087 0.000015133 -0.000016641 -0.000001291 -0.000009971 -0.000001145 -0.000015641 0.000017453 0.000011680 -0.000025000 -0.000016251 0.000002436 -0.000002002 0.000008110 -0.000002143 0.000024768 -0.000008855 -0.000004019 0.000031089 0.000011335 0.000009445 0.000011304 0.000013845 -0.000006477 -0.000007166 -0.000003130 -0.000000426 -0.000008298 0.000006906 0.000000890 -0.000008769 -0.000004958 0.000001434 0.000008119 -0.000007307 -0.000010550 -0.000009111 0.000005195 0.000001070 0.000001062 -0.000000273 0.000001003 -0.000009151 -0.000011449 0.000003333 0.000000328 -0.000000432 -0.000004042 -0.000003993 -0.000001601 0.000008856 0.000004067 -0.000007780 -0.000000245 -0.000003510 -0.000008012 0.000003510 -0.000005398 0.000000238 -0.000000657 -0.000002561 0.000004983 0.000003472 0.000002306 -0.000001677 -0.000000806 0.000002911 -0.000000591 -0.000006356 0.000005981 0.000005249 0.000003067 0.000019975 -0.000016747 0.000009737 -0.000007215 0.000003518 0.000015343 -0.000006031 0.000008903 -0.000004477 -0.000003048 -0.000005518 0.000000206 0.000002348 0.000002363 0.000001234 -0.000003025 -0.000000284 -0.000001020 -0.000000661 -0.000000092 0.000001131 -0.000001930 -0.000001677 0.000004671 -0.000004059 0.000001023 -0.000002638 -0.000002263 0.000001653 -0.000001040 0.000002758 -0.000001627 0.000000797 0.000006867 -0.000002199 -0.000001461 0.000000233 0.000007598 -0.000000774 0.000002684 0.000000325 -0.000000170 0.000000150 -0.000001244 0.000000450 0.000000921 0.000002113 0.000001152 -0.000000567 -0.000003019 0.000000265 -0.000002087 0.000000874 -0.000001076 0.000002898 0.000001045 -0.000000493 0.000001671 -0.000001088 -0.000001037 -0.000000967 0.000000252 -0.000000185 0.000002624 0.000002735 -0.000000002 0.000001334 0.000004199 -0.000007166 -0.000007400 -0.000002600 -0.000003115 0.000002191 -0.000002721 -0.000007794 0.000009559 -0.000000423 0.000006097 -0.000001920 -0.000003524 352.32059999999973 AuxInfo=1/0/N:27,26,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:51SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s2;s26;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000262778 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H24O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.32059999999973 0 1 AuxInfo=1/0/N:27,26,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:51SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s2;s26;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15325.inp" -scrdir="/scratch/" chk=000262778-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 000262778 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000056 0.117719 0.024231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.324637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2546.0177666458 326 756 326 100 100 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 51 51 51 1.00e+00 60 F C24H24O2S 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 0 352.32059999999973 AuxInfo=1/0/N:27,26,22,23,24,16,19,17,20,18,21,9,12,10,13,11,14,15,8,5,6,7,25,4,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,25.1/rA:51SOO1CC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s1;s5;s6;s7;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16s19;s17s20;s18s21;s2s3s15;s2;s26;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2688054 0.1094655 0.1002000 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= 116078 LenC2= 19405 LenP2D= 58939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.95D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1475.47821241141 -1475.49893959412 -0.020727182709 -1475.75341621233 -0.254476618210 -1474.86622473380 0.887191478536 -1475.85843488200 -0.992210148203 -1475.93587558529 -0.077440703289 -1475.94076315699 -0.004887571704 -1475.94101802524 -0.000254868245 -1475.94114065350 -0.000122628259 -1475.94116169040 -0.000021036905 -1475.94151084481 -0.000349154405 -1475.94152091155 -0.000010066743 -1475.94151590086 0.000005010691 -1475.94152172797 -0.000005827105 -1475.94152197988 -0.000000251910 -1475.94152198387 -0.000000003993 -1475.94152198421 -0.000000000338 -1475.94152198421 -0.000000000005 -1475.94152198423 -0.000000000016 -1475.94152198 19 1.469211309212e+03 -8.545672843736e+03 3.054502245894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341932 IEndB= 341932 NGot= 939524096 MDV= 939305407 LenX= 939305407 LenY= 939198690 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523256 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= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 5.07D+02 7.03D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.65D+02 4.20D+00. 153 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 5.57D-01 5.11D-02. 153 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.89D-04 8.67D-04. 107 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 5.59D-08 1.90D-05. 14 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 6.76D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 2.96D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 736 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.562 -4.191 275.599 -17.761 -7.654 244.058 473.613 -19.858 543.362 -26.328 -22.043 511.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11246.300S Wed Mar 7 10:01:46 2018 -88.07315 -18.79994 -18.75717 -10.02512 -9.96267 -9.95401 -9.92310 -9.92253 -9.92106 -9.91991 -9.91101 -9.90989 -9.90909 -9.90879 -9.90594 -9.90588 -9.90577 -9.90565 -9.90533 -9.90521 -9.90493 -9.90478 -9.90387 -9.90363 -9.90176 -9.90137 -9.89286 -7.67374 -5.69715 -5.69269 -5.68263 -1.00127 -0.92499 -0.80029 -0.77531 -0.77232 -0.74117 -0.72430 -0.69695 -0.68016 -0.67854 -0.67342 -0.67135 -0.66935 -0.65094 -0.61151 -0.58349 -0.55511 -0.55444 -0.54370 -0.54010 -0.53358 -0.53268 -0.50210 -0.49021 -0.46935 -0.46448 -0.44974 -0.44714 -0.43233 -0.41918 -0.41569 -0.41340 -0.40672 -0.39860 -0.39633 -0.39446 -0.38984 -0.38635 -0.37997 -0.37529 -0.37284 -0.37132 -0.36492 -0.36015 -0.34628 -0.34094 -0.33642 -0.33233 -0.32322 -0.32212 -0.31816 -0.31404 -0.30930 -0.30732 -0.30243 -0.29959 -0.29586 -0.29123 -0.28756 -0.26772 -0.25225 -0.23535 -0.23155 -0.22838 -0.22608 -0.22215 -0.21995 -0.21001 -0.18635 -0.05819 -0.05016 -0.04470 -0.04118 -0.03983 -0.02821 -0.02677 0.00933 0.02370 0.05777 0.08506 0.08708 0.09138 0.09339 0.09701 0.09940 0.10376 0.10608 0.11599 0.11718 0.12784 0.13303 0.13406 0.13524 0.13812 0.13970 0.14323 0.14447 0.15176 0.15502 0.15739 0.15994 0.16461 0.16949 0.17256 0.17505 0.17969 0.18661 0.18911 0.19486 0.20131 0.20282 0.21019 0.21569 0.21799 0.22264 0.22814 0.23613 0.24098 0.24696 0.25145 0.25194 0.25397 0.25480 0.26213 0.26872 0.27041 0.27612 0.27891 0.27917 0.28236 0.28851 0.29920 0.30315 0.30895 0.31487 0.32045 0.32943 0.33121 0.33946 0.34177 0.34675 0.34694 0.35134 0.35697 0.36198 0.36439 0.36620 0.36814 0.37034 0.37263 0.38323 0.38373 0.39158 0.39660 0.40042 0.40364 0.40621 0.41270 0.41728 0.42088 0.42674 0.43194 0.43838 0.44311 0.44472 0.44794 0.44951 0.45748 0.46356 0.47414 0.47720 0.48637 0.49247 0.49583 0.50111 0.51352 0.52100 0.52663 0.53015 0.53820 0.54618 0.56007 0.56902 0.57830 0.58120 0.59263 0.60093 0.61572 0.61957 0.62306 0.62709 0.63151 0.63564 0.64731 0.65343 0.66159 0.66948 0.67996 0.69529 0.70095 0.71232 0.72232 0.72714 0.73204 0.73712 0.74984 0.76139 0.80118 0.81707 0.82398 0.83839 0.85812 0.86756 0.87694 0.88786 0.89166 0.90712 0.91622 0.91800 0.92265 0.93197 0.93509 0.93774 0.95824 0.96135 0.97811 0.99532 1.01142 1.01594 1.02372 1.03124 1.03562 1.03984 1.07386 1.07826 1.08087 1.08833 1.09354 1.09694 1.12118 1.12905 1.14251 1.14750 1.17181 1.20104 1.20450 1.20955 1.22536 1.24246 1.26431 1.27396 1.29602 1.31051 1.33921 1.36354 1.36649 1.39905 1.42592 1.45104 1.51853 1.53262 1.53452 1.66997 1.72503 5.20155 5.24618 5.34393 7.53733 22.28579 22.38203 22.39613 22.40478 22.48745 22.54959 22.55338 22.56055 22.56724 22.56882 22.57549 22.59365 22.61356 22.64199 22.64553 22.67700 22.68576 22.69081 22.69698 22.70844 22.76001 22.77655 22.78491 22.79999 41.51084 41.54517 191.79016 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 S 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 H H H H H H H H H H H H H H H H H H H H H H H H 0.163658 -0.264693 -0.252956 -0.583343 0.407896 0.485144 0.489087 -0.673292 -0.390812 -0.403267 -0.391506 -0.359454 -0.353476 -0.355707 -0.461818 -0.261275 -0.254283 -0.244079 -0.257408 -0.239646 -0.250630 -0.249086 -0.245374 -0.245704 0.263090 -0.264164 -0.663229 0.267737 0.299742 0.269663 0.259899 0.253540 0.273524 0.246220 0.247111 0.287324 0.253429 0.229677 0.226266 0.225850 0.229761 0.224653 0.227081 0.230684 0.228566 0.228348 0.233054 0.222279 0.227196 0.248788 0.215937 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 S 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 0.163658 -0.264693 -0.252956 -0.583343 0.407896 0.485144 0.489087 -0.105814 -0.121148 -0.143368 -0.137967 -0.085931 -0.107256 -0.108596 0.078934 -0.031598 -0.028017 -0.018228 -0.027648 -0.014994 -0.023550 -0.018402 -0.016808 -0.017356 0.263090 0.191169 0.028693 0.00000 -3.28236100e-01 -3.60191306e-01 3.97202107e-01 3.08562286e+02 -4.19110504e+00 2.75598861e+02 -1.77608373e+01 -7.65356494e+00 2.44058378e+02 -7.9265 -6.1087 -1.3401 -0.0012 0.0003 0.0012 9.6447 15.7772 22.9102 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2278 15.4571 22.7717 37.0598 49.4712 55.3829 59.5198 67.5431 69.0254 85.5457 102.1243 109.3918 117.8437 129.0834 175.9696 199.9242 214.7809 220.6143 248.0945 260.8667 279.9631 280.9897 297.2388 310.2556 323.5318 344.0382 364.8369 400.1922 407.4939 411.8159 442.4519 480.3465 496.0874 525.3559 558.9617 612.8642 613.7309 616.0262 617.8236 625.6703 632.5401 664.6963 695.9562 703.8900 705.7882 712.9373 738.7817 744.8080 756.3995 775.4768 796.2461 819.6549 822.3121 852.3649 860.1855 860.9523 881.5281 887.2528 893.3286 932.8415 935.6928 943.1936 977.7936 980.3163 985.4956 987.2186 990.1538 990.6052 991.0525 996.9060 997.4028 998.8945 1010.3953 1027.5438 1030.7541 1031.0801 1070.3138 1082.3147 1088.0971 1090.4726 1095.8913 1121.3658 1145.5618 1151.1989 1158.0247 1171.6609 1172.9370 1173.3439 1184.3960 1193.5267 1195.0633 1198.4824 1214.6832 1236.6565 1272.8323 1278.5444 1309.5006 1319.8508 1326.6033 1329.8379 1357.4605 1370.1234 1375.8252 1378.4052 1389.9813 1427.5205 1432.2546 1436.4254 1439.5448 1447.9111 1458.0217 1463.4530 1475.0722 1478.0400 1479.8699 1484.7072 1581.3859 1586.4892 1588.1664 1605.3491 1605.7603 1609.2141 1634.4930 2992.0987 3013.5050 3027.6083 3041.1143 3067.4187 3087.1206 3091.5960 3116.4702 3117.7403 3122.5373 3122.7998 3125.3513 3129.9985 3130.4328 3134.0798 3142.7857 3143.0407 3147.3072 3150.0100 3150.7432 3154.8585 3164.0378 3164.3310 3166.6325 4.6200 4.6715 5.5879 4.0586 4.5452 4.2513 4.4093 4.1632 3.7744 4.6483 4.1348 3.5515 4.0100 2.5571 3.7188 3.6245 1.3698 5.1611 4.2136 4.6382 5.2223 5.2813 3.3342 4.1082 6.8734 6.0386 4.1881 2.8286 2.8949 2.9096 3.2653 3.5314 4.0426 3.5714 2.8321 5.7119 6.2918 6.0780 6.0126 6.0914 5.7157 6.0265 3.8091 1.9270 1.8784 1.6868 1.7276 1.7031 1.7614 2.0337 1.6105 2.2601 3.5467 1.2514 1.2562 1.2485 4.4620 3.4995 3.7164 1.4862 1.5184 1.5736 1.7657 1.4085 1.4553 1.4483 4.7017 5.6383 5.4776 1.3097 1.3261 1.3057 2.8041 2.4693 2.1908 2.1659 4.3677 1.6465 1.6027 1.6203 2.1836 2.2195 3.1492 1.3622 1.6427 1.0645 1.0575 1.0512 3.4334 1.1289 1.1231 1.1291 4.0259 1.2703 1.1274 1.1206 1.4138 1.3632 1.3271 1.5259 1.3485 5.5678 6.9721 8.5028 1.2323 2.2251 2.2139 1.8895 1.2084 1.0954 1.0894 1.0452 2.1411 2.1393 2.1641 1.0521 5.7957 6.0626 6.1830 5.9489 6.0319 6.0351 8.8380 1.0361 1.0616 1.0594 1.0602 1.0985 1.0973 1.1033 1.1037 1.1059 1.0845 1.0844 1.0847 1.0875 1.0876 1.0880 1.0920 1.0921 1.0925 1.0953 1.0954 1.0955 1.1014 1.1014 1.1010 0.0002 0.0007 0.0017 0.0033 0.0066 0.0077 0.0092 0.0112 0.0106 0.0200 0.0254 0.0250 0.0328 0.0251 0.0678 0.0854 0.0372 0.1480 0.1528 0.1860 0.2412 0.2457 0.1736 0.2330 0.4239 0.4211 0.3284 0.2669 0.2832 0.2907 0.3766 0.4801 0.5862 0.5808 0.5213 1.2640 1.3963 1.3590 1.3522 1.4049 1.3474 1.5688 1.0870 0.5625 0.5513 0.5052 0.5555 0.5566 0.5937 0.7206 0.6016 0.8946 1.4130 0.5357 0.5477 0.5453 2.0429 1.6231 1.7474 0.7620 0.7832 0.8248 0.9946 0.7975 0.8327 0.8316 2.7159 3.2599 3.1698 0.7669 0.7772 0.7676 1.6866 1.5361 1.3714 1.3567 2.9480 1.1363 1.1180 1.1352 1.5451 1.6443 2.4349 1.0636 1.2979 0.8610 0.8572 0.8527 2.8377 0.9475 0.9450 0.9556 3.4997 1.1446 1.0761 1.0793 1.4284 1.3991 1.3760 1.5899 1.4641 6.1582 7.7757 9.5185 1.4028 2.6716 2.6758 2.2970 1.4754 1.3531 1.3644 1.3189 2.7448 2.7536 2.7923 1.3664 8.5395 8.9905 9.1884 9.0329 9.1635 9.2080 13.9114 5.4649 5.6801 5.7216 5.7771 6.0894 6.1615 6.2132 6.3155 6.3333 6.2300 6.2308 6.2428 6.2774 6.2796 6.2966 6.3547 6.3566 6.3759 6.4035 6.4072 6.4240 6.4966 6.4975 6.5051 0.6486 0.3680 0.0604 0.2579 0.1901 0.2863 0.5817 0.0424 0.3480 0.1434 0.3801 2.4026 0.9453 1.2840 3.2288 0.2653 4.6117 0.4666 0.8511 1.0107 0.3704 0.2252 6.9582 16.7670 0.9631 4.6734 2.7062 0.1320 0.1899 0.4072 0.9712 2.9883 5.1642 1.7515 3.4425 11.1667 0.4813 5.7104 6.0642 6.0233 19.2959 18.1797 9.4626 42.1842 59.8595 54.9429 102.9215 8.8484 44.7008 22.9041 3.9545 10.5554 0.9194 0.6319 0.7684 0.5281 3.8523 2.7042 9.1309 0.2465 0.2304 0.3424 0.9994 0.5162 0.2930 0.4203 0.9260 0.5671 1.0217 0.3376 0.1892 0.2642 51.3708 1.1041 14.1586 13.3016 58.4474 3.0270 3.2752 13.9702 40.0573 238.6386 0.2272 58.3508 41.7327 0.1131 0.0818 0.0118 0.7798 1.9938 7.0932 1.5181 12.9180 32.8664 0.6391 4.2328 1.7131 4.1783 3.6294 80.7768 10.5015 0.3142 1.0919 0.5414 23.5954 4.6235 19.5822 14.1794 2.4345 26.4362 10.0739 13.0606 26.0551 7.9840 35.5545 12.4511 0.7659 2.1168 0.1304 7.5019 8.4210 2.8795 125.5510 22.8618 17.7369 28.2615 10.0574 0.9811 36.2030 0.5747 5.6060 33.5530 1.8491 1.5097 0.8247 1.2059 7.2316 4.9691 26.8987 13.9932 23.7391 9.8611 35.1112 17.0370 30.9480 29.8642 14.1752 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.04 -0.04 -0.01 0.02 -0.10 0.11 -0.13 0.25 0.00 -0.01 -0.02 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