Gaussian 09 GINC-KIMIK2080 CBGUSER 000255520 EM64L-G09RevD.01 13-Feb-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 422.41369999999966 0 1 AuxInfo=1/0/N:31,29,30,26,28,23,27,21,22,24,25,19,20,17,18,13,15,12,14,16,10,11,7,9,6,8,5,3,4,2,1/E:(2,3)(10,11)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:48SSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2s7;s2s6;s6;s8;s10;s7;s11;s9;s1;s13s14;s12s15;s10;s11;s12;s14;s19;s16;s16;s21s23;s20;s22s27;s24;s25;s29s30;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1954.inp" -scrdir="/scratch/" chk=000255520.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 000255520 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 32 32 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 29 30 30 31 3 4 5 16 8 9 6 7 9 10 8 13 11 15 12 19 14 20 18 21 17 32 17 22 18 33 24 25 34 35 23 36 27 37 26 38 28 39 26 40 29 41 30 42 43 28 44 45 31 46 31 47 48 1.4413 1.4419 1.7692 1.7302 1.7553 1.7545 1.4474 1.4473 1.3818 1.441 1.382 1.4303 1.4266 1.4185 1.4215 1.4296 1.4228 1.4311 1.4326 1.4315 1.371 1.0883 1.4321 1.4305 1.3718 1.0914 1.3985 1.3987 1.0905 1.0893 1.3728 1.0915 1.3731 1.0913 1.3724 1.0893 1.3723 1.0891 1.4245 1.0885 1.3977 1.0958 1.3983 1.0975 1.0891 1.4248 1.0896 1.0888 1.3997 1.089 1.399 1.0892 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 8 1 1 6 5 5 9 5 5 8 2 2 7 2 2 6 6 6 12 8 8 14 10 10 18 7 7 17 11 11 17 9 9 18 1 1 24 13 13 14 12 12 15 10 10 23 11 11 27 12 12 26 14 14 28 19 19 26 16 16 29 16 16 30 21 21 23 20 20 28 22 22 27 24 24 31 25 25 31 29 29 30 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 29 29 29 30 30 30 31 31 31 4 5 16 5 16 16 9 6 7 7 9 10 10 8 13 13 7 11 11 6 15 15 12 19 19 14 20 20 18 21 21 17 32 32 17 22 22 18 33 33 24 25 25 14 34 34 15 35 35 23 36 36 27 37 37 26 38 38 28 39 39 26 40 40 29 41 41 30 42 42 23 43 43 28 44 44 27 45 45 31 46 46 31 47 47 30 48 48 121.1827 107.2139 109.1453 106.4638 108.8326 102.343 100.6408 116.4462 116.0847 114.6297 120.9164 119.2974 119.7728 122.1206 117.5002 120.3637 119.1001 119.5371 121.3561 120.1311 118.1714 121.6975 117.9909 123.0762 118.9109 117.9844 123.0915 118.9238 120.0937 119.1073 120.786 119.3858 119.1762 121.4365 119.7013 119.3098 120.9879 119.3619 119.483 121.1524 119.9127 119.7902 120.2603 121.1785 120.4225 118.3986 120.6871 118.6036 120.702 120.6668 118.6461 120.6625 120.4141 119.4933 120.0925 120.5911 118.5408 120.8676 120.4918 118.6448 120.8633 120.3772 120.818 118.8025 119.8992 120.2264 119.8667 119.8704 120.1762 119.9527 120.2426 120.9138 118.8406 120.6523 120.6587 118.689 120.2049 120.9786 118.8165 119.8593 120.0354 120.1036 119.8758 119.935 120.1884 120.2267 119.8633 119.9093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3 3 4 4 16 16 3 3 4 4 5 5 9 9 8 8 1 1 7 7 1 1 6 6 5 5 10 10 5 5 9 9 5 5 13 13 5 5 8 8 2 2 7 7 2 2 6 6 6 6 19 19 6 6 12 12 8 8 20 20 8 8 14 14 10 10 21 21 10 10 18 18 7 7 32 32 11 11 22 22 11 11 17 17 9 9 33 33 1 1 25 25 1 1 24 24 10 10 36 36 11 11 37 37 12 12 38 38 14 14 39 39 19 19 40 40 16 16 41 41 16 16 42 42 20 20 44 44 24 24 46 46 25 25 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 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 27 27 27 27 29 29 29 29 30 30 30 30 5 5 5 5 5 5 16 16 16 16 16 16 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 19 19 19 19 14 14 14 14 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 18 18 18 18 24 24 24 24 25 25 25 25 23 23 23 23 27 27 27 27 26 26 26 26 28 28 28 28 26 26 26 26 29 29 29 29 30 30 30 30 28 28 28 28 31 31 31 31 31 31 31 31 6 7 6 7 6 7 24 25 24 25 24 25 7 11 6 15 9 10 9 10 8 13 8 13 2 15 2 15 12 19 12 19 2 11 2 11 17 32 17 32 14 20 14 20 18 33 18 33 18 21 18 21 23 36 23 36 17 22 17 22 27 37 27 37 15 35 15 35 26 38 26 38 14 34 14 34 13 34 13 34 28 39 28 39 12 35 12 35 29 41 29 41 30 42 30 42 26 40 26 40 28 44 28 44 23 43 23 43 27 45 27 45 21 43 21 43 31 46 31 46 31 47 31 47 22 45 22 45 30 48 30 48 29 48 29 48 -5.5903 134.0295 -136.6453 2.9745 109.1978 -111.1824 -160.9603 16.8369 -26.7343 151.0629 85.671 -96.5318 -32.2037 148.7244 29.4633 -150.5413 97.1443 -84.1904 -43.056 135.6094 -100.3552 81.0743 39.9933 -138.5772 4.8149 -175.1803 -173.8442 6.1606 174.112 -7.6129 -7.2071 171.068 1.0533 -179.8923 179.5837 -1.3619 -179.487 0.942 1.9162 -177.6549 178.8565 -0.9435 -0.1939 -179.9939 178.9833 -1.609 -1.0214 178.3862 3.3919 -177.9047 -174.957 3.7464 178.8383 -2.956 -2.9016 175.304 1.1923 -179.1634 -178.9991 0.6452 179.2387 -0.9183 -0.5595 179.2835 1.6417 -179.3348 -177.0396 1.9839 -1.9967 178.2487 176.6974 -3.0572 -0.9056 179.34 178.6555 -1.0989 -0.6458 179.1134 179.716 -0.5248 -0.2757 179.5937 179.3639 -0.7667 -2.9199 178.0772 177.6826 -1.3202 178.8673 -0.1208 1.0805 -177.9075 -178.7729 0.9167 -0.9835 178.7061 0.2253 179.6623 -177.9441 1.493 0.0948 -179.8869 -179.7473 0.2711 -0.6952 179.9372 179.0536 -0.3139 -0.1942 179.8389 179.9393 -0.0276 1.6066 -179.0128 -177.8417 1.539 -0.5007 179.979 178.491 -1.0293 0.3075 179.9589 -179.3829 0.2686 0.289 -179.7434 -179.729 0.2386 -0.1722 -179.8627 179.3478 -0.3428 0.2689 179.9593 -179.3817 0.3087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 288 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 48 48 48 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= 26106 NPrTT= 133055 LenC2= 21811 LenP2D= 65881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 2.50D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00394 0.00702 0.01310 0.01390 0.01643 0.01686 0.01708 0.01717 0.01744 0.01749 0.01783 0.01858 0.01931 0.01944 0.01956 0.01964 0.01992 0.02001 0.02037 0.02055 0.02075 0.02085 0.02096 0.02099 0.02101 0.02105 0.02107 0.02109 0.02112 0.02117 0.02132 0.02140 0.02161 0.02164 0.02179 0.02195 0.02264 0.02268 0.02272 0.02351 0.02616 0.03121 0.05149 0.06122 0.08247 0.13282 0.14749 0.15537 0.15853 0.15917 0.15946 0.15989 0.15993 0.15999 0.16000 0.16001 0.16002 0.16003 0.16005 0.16016 0.16023 0.16036 0.16055 0.16339 0.16829 0.18704 0.20971 0.21946 0.21965 0.22006 0.22043 0.22133 0.22268 0.22481 0.22663 0.23039 0.23524 0.24322 0.24438 0.24629 0.24732 0.25151 0.25766 0.25879 0.26771 0.27739 0.29635 0.33978 0.34180 0.34659 0.34671 0.34690 0.34715 0.34772 0.34869 0.34890 0.34899 0.34907 0.34920 0.34926 0.34944 0.34978 0.35001 0.35160 0.35803 0.36888 0.37157 0.38568 0.38801 0.38886 0.38966 0.39167 0.39704 0.40463 0.41059 0.41126 0.41451 0.41666 0.41854 0.42052 0.42496 0.43772 0.45409 0.45914 0.46057 0.46186 0.48390 0.48503 0.48608 0.49470 0.49732 0.50115 0.52431 0.54966 0.56520 0.85263 2.72003 RFO step: Lambda=-5.13566325D-08. 1 2 3 0.00101594 0.00000132 0.00000000 0.00000136 0.00000126 0.00000126 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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2.06055 2.11814 2.10413 2.08260 2.09635 2.10695 2.07384 2.10240 2.10945 2.07630 2.09743 2.10341 2.09276 2.08702 2.06291 2.11261 2.10743 2.06437 2.08231 2.13645 2.09215 2.09964 2.09139 2.09386 2.09230 2.09699 2.09142 2.09629 2.09547 2.09631 2.08884 2.09801 2.09669 2.08990 2.09660 2.10125 2.09059 2.09134 0.09875 2.34454 -1.79881 0.44699 -2.51959 -0.27380 -3.08643 0.08644 -1.15503 2.01784 -0.47607 2.69680 0.74939 2.92085 -0.40620 2.79075 1.45906 -1.78626 0.28659 -2.95873 -0.97360 2.10660 0.24670 -2.95629 -0.09433 2.98997 -3.13074 -0.04645 -3.02719 0.11000 0.01577 -3.13023 -0.78498 -2.86615 2.41812 0.33695 2.98693 -0.09314 -0.21196 2.99117 -2.36283 0.87329 -0.27757 2.95856 3.13180 -0.04353 0.04540 -3.12992 0.01576 -3.13376 -3.12154 0.01213 3.13693 -0.01270 -0.00904 3.12451 0.08323 -3.06523 3.13051 -0.01794 3.07268 -0.05343 0.02550 -3.10061 -0.01772 3.13830 3.13198 0.00481 -0.00540 3.13515 3.12808 -0.01455 0.00314 -3.10086 3.07953 -0.02447 0.06579 -3.11267 -3.06879 0.03593 0.00304 -3.13670 3.13770 -0.00204 -0.01245 3.11459 -3.11990 0.00714 -3.10691 0.05801 0.00164 -3.11662 3.11017 -0.04160 0.00096 3.13238 -0.00091 3.13864 -3.13420 0.00536 -0.01788 3.13300 3.10811 -0.02419 -0.00457 3.14062 3.13808 0.00008 0.00456 -3.13988 -3.13891 -0.00017 0.00784 -3.13733 -3.13172 0.00630 -0.00165 -3.13544 3.11668 -0.01711 -0.00357 3.13775 -3.13465 0.00667 0.00275 -3.13599 3.13504 -0.00371 -0.00092 -3.14083 3.13284 -0.00707 0.00359 -3.13969 -3.13773 0.00218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.005888 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.413804e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 29 30 30 31 3 4 5 16 8 9 6 7 9 10 8 13 11 15 12 19 14 20 18 21 17 32 17 22 18 33 24 25 34 35 23 36 27 37 26 38 28 39 26 40 29 41 30 42 43 28 44 45 31 46 31 47 48 1.638 2.0114 3.2557 1.8817 1.932 1.8077 1.3933 1.3327 1.4211 1.4571 1.536 1.4515 1.5256 1.4277 1.4427 1.428 1.43 1.4139 1.4366 1.4316 1.3767 1.0944 1.458 1.4231 1.392 1.0951 1.4088 1.4059 1.0965 1.0962 1.4001 1.0934 1.4113 1.0948 1.3981 1.0966 1.4075 1.0966 1.4287 1.0958 1.4136 1.0949 1.4128 1.0963 1.0955 1.4169 1.095 1.0954 1.4157 1.0951 1.4154 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 8 1 1 6 5 5 9 5 5 8 2 2 7 2 2 6 6 6 12 8 8 14 10 10 18 7 7 17 11 11 17 9 9 18 1 1 24 13 13 14 12 12 15 10 10 23 11 11 27 12 12 26 14 14 28 19 19 26 16 16 29 16 16 30 21 21 23 20 20 28 22 22 27 24 24 31 25 25 31 29 29 30 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 29 29 29 30 30 30 31 31 31 4 5 16 5 16 16 9 6 7 7 9 10 10 8 13 13 7 11 11 6 15 15 12 19 19 14 20 20 18 21 21 17 32 32 17 22 22 18 33 33 24 25 25 14 34 34 15 35 35 23 36 36 27 37 37 26 38 38 28 39 39 26 40 40 29 41 41 30 42 42 23 43 43 28 44 44 27 45 45 31 46 46 31 47 47 30 48 48 110.5812 99.4479 103.374 71.9624 87.7566 153.6943 99.4438 81.9859 76.321 124.6122 123.5654 117.346 118.8276 124.4028 117.6468 117.8616 107.4496 107.0203 115.317 121.323 117.5445 121.0542 119.4969 121.4702 119.0324 119.9339 120.0431 119.8015 119.2387 119.2807 121.4789 122.2652 115.8059 121.8318 120.0021 118.9654 121.0312 120.2173 119.2801 120.4741 119.5801 117.5053 122.8889 121.9174 120.0209 118.0279 121.1061 118.9975 119.8913 120.5767 118.061 121.3607 120.5579 119.3262 120.1098 120.7191 118.8226 120.4582 120.8628 118.964 120.1732 120.5156 119.9075 119.5769 118.1974 121.0465 120.7425 118.2804 119.3037 122.4134 119.8714 120.3004 119.8278 119.9696 119.8781 120.1501 119.8291 120.1074 120.0634 120.1085 119.6803 120.2098 120.1313 119.7434 120.1253 120.3931 119.7828 119.824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3 3 4 4 16 16 3 3 4 4 5 5 9 9 8 8 1 1 7 7 1 1 6 6 5 5 10 10 5 5 9 9 5 5 13 13 5 5 8 8 2 2 7 7 2 2 6 6 6 6 19 19 6 6 12 12 8 8 20 20 8 8 14 14 10 10 21 21 10 10 18 18 7 7 32 32 11 11 22 22 11 11 17 17 9 9 33 33 1 1 25 25 1 1 24 24 10 10 36 36 11 11 37 37 12 12 38 38 14 14 39 39 19 19 40 40 16 16 41 41 16 16 42 42 20 20 44 44 24 24 46 46 25 25 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 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 27 27 27 27 29 29 29 29 30 30 30 5 5 5 5 5 5 16 16 16 16 16 16 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 19 19 19 19 14 14 14 14 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 18 18 18 18 24 24 24 24 25 25 25 25 23 23 23 23 27 27 27 27 26 26 26 26 28 28 28 28 26 26 26 26 29 29 29 29 30 30 30 30 28 28 28 28 31 31 31 31 31 31 31 6 7 6 7 6 7 24 25 24 25 24 25 7 11 6 15 9 10 9 10 8 13 8 13 2 15 2 15 12 19 12 19 2 11 2 11 17 32 17 32 14 20 14 20 18 33 18 33 18 21 18 21 23 36 23 36 17 22 17 22 27 37 27 37 15 35 15 35 26 38 26 38 14 34 14 34 13 34 13 34 28 39 28 39 12 35 12 35 29 41 29 41 30 42 30 42 26 40 26 40 28 44 28 44 23 43 23 43 27 45 27 45 21 43 21 43 31 46 31 46 31 47 31 47 22 45 22 45 30 48 30 48 29 48 29 5.7213 134.3766 -102.9777 25.6775 -144.2462 -15.591 -176.9352 4.8538 -66.3074 115.4816 -27.4302 154.3588 42.9555 167.3584 -23.2786 159.9068 83.64 -102.3095 16.429 -169.5205 -55.8345 120.6572 14.1473 -169.361 -5.4105 171.2925 -179.3781 -2.675 -173.425 6.3201 0.9172 -179.3377 -44.9985 -164.2162 138.5167 19.299 171.1409 -5.3344 -12.1331 171.3917 -135.3608 50.0564 -15.9061 169.5111 179.43 -2.5014 2.6064 -179.3251 0.8972 -179.5568 -178.8542 0.6919 179.7377 -0.7224 -0.516 179.0238 4.7776 -175.6143 179.3736 -1.0183 176.0423 -3.0683 1.4523 -177.6583 -1.0184 179.8084 179.4459 0.2727 -0.3082 179.6318 179.2273 -0.8326 0.1748 -177.6674 176.4395 -1.4027 3.7632 -178.3533 -175.8366 2.0469 0.17 -179.7226 179.7739 -0.1187 -0.7095 178.4563 -178.7548 0.4111 -178.0177 3.3132 0.0926 -178.5765 178.202 -2.3683 0.0549 179.4845 -0.0519 179.8327 -179.5763 0.3083 -1.0223 179.5097 178.0813 -1.3867 -0.2611 179.9441 179.7998 0.005 0.2589 -179.9025 -179.8498 -0.0112 0.4475 -179.7567 -179.4375 0.3583 -0.0937 -179.6494 178.5797 -0.9761 -0.2015 179.7813 -179.6123 0.3705 0.1612 -179.6775 179.6278 -0.2108 -0.0509 -179.9556 179.5025 -0.4022 0.2021 -179.8933 -179.7806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 422.41369999999966 AuxInfo=1/0/N:31,29,30,26,28,23,27,21,22,24,25,19,20,17,18,13,15,12,14,16,10,11,7,9,6,8,5,3,4,2,1/E:(2,3)(10,11)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:48SSO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s5;s5;s2s7;s2s6;s6;s8;s10;s7;s11;s9;s1;s13s14;s12s15;s10;s11;s12;s14;s19;s16;s16;s21s23;s20;s22s27;s24;s25;s29s30;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.974526 0.000000 1.441302 4.106562 0.000000 1.441904 4.122722 2.511676 0.000000 1.769241 3.021043 2.591692 2.579787 0.000000 2.739758 2.724297 2.844540 3.763543 1.447433 0.000000 2.734390 2.711170 3.754220 2.816365 1.447343 2.436390 0.000000 3.650432 1.755302 4.380220 3.530825 2.476223 2.915429 1.381977 0.000000 3.613432 1.754514 3.485229 4.358222 2.461656 1.381824 2.911674 2.701249 0.000000 3.511736 4.063295 3.396779 4.786549 2.492561 1.441006 3.642449 4.278659 2.442021 0.000000 4.874177 2.754146 5.713423 4.457952 3.787866 4.297842 2.448855 1.426611 3.989380 5.606100 0.000000 4.712423 4.552587 4.268270 5.982460 3.775388 2.453553 4.816404 5.174151 2.799135 1.421503 6.464656 0.000000 3.440425 4.051498 4.725762 3.269089 2.460172 3.632340 1.430327 2.440095 4.284857 4.585135 2.847527 5.864968 0.000000 5.277201 4.062816 6.370056 4.723969 4.260927 5.061434 2.814366 2.442182 5.068463 6.253857 1.422752 7.276513 2.441998 0.000000 4.810719 2.727679 4.369889 5.665133 3.771843 2.445654 4.300264 3.981110 1.418458 2.846084 5.130693 2.437211 5.636562 6.286957 0.000000 1.730227 5.520415 2.589745 2.585236 2.726287 3.704880 3.719934 4.938399 4.898692 3.933656 6.065328 5.228437 3.893743 6.152560 6.004116 0.000000 4.656473 4.556920 5.927428 4.195079 3.717885 4.767058 2.418637 2.801901 5.163495 5.794839 2.468648 6.989369 1.370969 1.432099 6.475238 5.178683 0.000000 5.239479 4.005298 4.673806 6.335590 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4.201839 6.265159 6.750258 5.037112 3.847767 6.183598 8.200034 2.453528 8.988788 5.158588 2.842381 7.204027 6.238617 4.300370 8.521637 9.032470 1.411317 10.403616 2.443919 10.413167 5.964998 7.047836 11.041942 0.000000 6.746961 5.308151 7.820646 4.836312 6.528385 7.260432 5.220564 4.361347 6.920450 8.700251 2.838035 9.644574 4.939438 2.462037 8.076808 6.809242 3.798822 9.338605 9.363071 2.448926 11.033319 1.407534 10.762451 6.302724 7.790229 11.535194 1.416891 0.000000 4.164042 7.111943 5.181209 4.357835 6.944978 7.395100 6.298401 5.685501 7.556730 8.203851 5.840772 9.065974 6.546258 6.203624 8.506958 2.421766 6.506610 9.191032 8.455547 6.026457 10.030014 6.724885 9.470014 1.413579 2.840905 10.214403 6.570764 6.901495 0.000000 4.141725 7.120508 4.337494 4.786454 7.356157 7.346935 7.011420 6.244078 7.290631 7.942317 6.762736 8.447274 7.706095 7.549108 7.870141 2.419651 7.945548 8.407126 8.380845 6.762864 9.290775 8.261279 9.217021 2.840919 1.412832 9.645519 7.558980 8.271909 2.456678 0.000000 4.670556 7.636098 5.281248 5.050667 7.739985 7.968312 7.212960 6.475927 7.998738 8.679346 6.742149 9.357642 7.660954 7.308244 8.758031 2.789481 7.706889 9.384248 9.019062 6.751510 10.256662 7.847565 9.936244 2.451565 2.450973 10.522772 7.342443 7.869414 1.415700 1.415438 0.000000 4.638917 4.881087 5.852511 4.295022 2.555822 3.941832 2.165138 3.530021 4.873288 4.776291 3.996817 6.175481 1.094424 3.481049 6.234908 5.912157 2.163917 6.771791 4.610067 5.410108 7.170535 4.667399 5.868148 5.821650 7.231719 7.047881 6.228767 5.919446 7.127633 8.311618 8.265818 0.000000 5.313729 2.873747 4.443464 4.982598 4.654914 3.462750 5.053656 4.575226 2.183354 3.956233 5.644072 3.458090 6.447463 6.868276 1.095088 6.651011 7.197352 2.164006 5.383921 5.792660 4.663493 7.987073 6.195917 7.725527 6.845564 5.898541 7.081646 8.083327 8.851194 8.097682 9.014324 7.017695 0.000000 5.834330 5.573552 7.238401 4.766461 4.523833 5.812196 3.468091 4.017723 6.308223 6.944043 3.477595 8.259186 2.146682 2.197853 7.719565 6.535761 1.096500 8.568614 7.012913 4.655281 9.408910 2.718832 8.322656 6.008872 7.898810 9.441507 4.915079 4.122068 7.048504 8.705287 8.333168 2.502740 8.252760 0.000000 6.099044 4.931943 4.928048 6.517020 5.344710 3.958158 6.241665 6.249382 3.439252 3.472956 7.576177 2.189129 7.599460 8.657623 2.158750 7.616439 8.645576 1.096230 4.659419 7.987966 2.728171 9.927126 4.912301 8.839048 7.695098 4.120686 9.343507 10.234666 10.008335 9.019515 10.087002 7.862339 2.493673 9.640901 0.000000 4.294620 5.410538 4.618162 5.239323 2.473214 2.717308 3.668284 4.914882 4.128100 2.168809 6.228386 3.455277 4.193996 6.475211 4.914248 6.051903 5.567438 4.649354 1.093407 7.450430 3.929206 7.869653 2.179292 6.664947 6.944752 3.456234 8.678384 8.861969 8.033227 8.265438 8.741720 3.717398 5.991637 6.175461 5.604685 0.000000 4.814288 2.801917 5.275199 2.904619 5.199078 5.293372 4.236952 2.739119 4.477829 6.682118 2.171169 7.261799 4.961491 3.449301 5.320808 5.067179 4.669418 6.648810 7.703647 1.094831 8.672808 3.916557 9.016111 5.283797 5.666973 9.451994 2.177327 3.442002 6.065912 6.397675 6.577996 6.037203 5.120989 5.611037 7.397606 7.568032 0.000000 6.753264 6.681304 5.674741 7.718590 5.883330 4.684799 7.082386 7.533532 4.912025 3.468634 8.997389 2.183045 8.259944 9.867784 4.110262 8.366348 9.512751 2.723333 3.932520 9.686493 1.096598 11.244357 3.446063 9.568796 8.492820 2.170606 11.077160 11.792989 10.774209 9.836955 10.892542 8.206759 4.814481 10.391287 2.488865 5.025731 9.248466 0.000000 6.965636 6.068051 8.293095 5.365973 6.235239 7.295162 4.956328 4.732718 7.355262 8.629184 3.448414 9.789606 4.092607 2.176999 8.680395 7.228391 2.721275 9.781379 8.988260 3.918601 11.083309 1.096591 10.362272 6.545680 8.447488 11.341388 3.440095 2.176057 7.273987 9.011957 8.486761 4.807026 8.933241 2.470753 10.783000 8.283565 5.013072 11.970542 0.000000 6.176943 7.501056 6.044826 7.480505 4.890555 4.680163 6.150606 7.295165 5.911930 3.448714 8.680931 3.936693 6.693019 8.989013 6.197231 7.817306 8.064157 5.373034 2.165866 9.838025 3.434430 10.385109 1.095772 8.580838 8.438576 2.187964 11.115885 11.362647 9.853341 9.731034 10.370921 6.116608 7.274517 8.609238 5.990503 2.515566 9.835902 4.346586 10.784530 0.000000 2.986105 5.762882 4.480089 2.987065 5.077513 5.795021 4.350520 4.043764 6.169821 6.698485 4.274734 7.777112 4.416869 4.426652 7.339935 2.185070 4.454873 8.044080 6.857803 4.899937 8.810324 5.182033 7.999077 1.094877 3.460962 8.910837 5.595246 5.720461 2.186152 3.935566 3.448241 4.955399 7.836515 5.001300 8.996148 6.282803 5.190237 9.679476 5.673312 8.356020 0.000000 2.900978 5.768214 2.383133 3.969393 5.989172 5.657604 5.956095 5.291100 5.551923 6.082962 6.225187 6.395760 6.964203 7.227275 5.929334 2.164977 7.513358 6.321316 6.658919 6.378031 7.201951 8.219228 7.421785 3.450473 1.096317 7.672388 7.488831 8.340500 3.936582 2.204204 3.459872 7.521643 6.212939 8.425564 6.876953 6.761325 5.854717 7.682602 9.067182 8.062028 4.344938 0.000000 7.190589 7.997446 6.475919 8.485286 6.180155 5.404377 7.497022 8.338059 6.205517 3.947408 9.820676 3.454158 8.375594 10.418520 5.898179 8.816690 9.737198 4.667229 3.443443 10.767545 2.168020 11.837386 2.190464 9.855958 9.114570 1.095506 12.134735 12.624893 11.080606 10.431253 11.338630 8.014076 6.823741 10.444356 4.825706 4.358009 10.528867 2.506691 12.396618 2.514426 9.843214 8.459750 0.000000 6.916668 5.074642 7.623372 4.943765 7.192053 7.549764 6.012778 4.720154 6.838014 8.987990 3.443042 9.666793 6.228984 3.937366 7.719165 6.804675 5.395349 9.072909 9.903426 2.174974 11.088726 3.436955 11.265761 6.567982 7.447013 11.811888 1.094994 2.182914 7.016555 7.837755 7.638264 7.306194 7.455356 5.993401 9.814878 9.615458 2.506133 11.693014 4.346584 12.012702 6.331360 7.861647 12.900537 0.000000 7.779716 6.351550 8.867919 5.885545 7.597029 8.348532 6.285205 5.456508 7.994040 9.787984 3.933386 10.730826 5.906016 3.453347 9.124936 7.717475 4.680314 10.403203 10.435145 3.441477 12.121803 2.174329 11.835068 7.108697 8.663520 12.621792 2.182282 1.095356 7.562338 9.028632 8.522065 6.835238 9.085598 4.817146 11.283150 9.909237 4.347432 12.876425 2.508152 12.416808 6.529752 9.261724 13.710958 2.515600 0.000000 5.028247 7.795033 6.180746 5.031196 7.554286 8.148330 6.798856 6.238428 8.354726 9.008076 6.180177 9.954440 6.830962 6.326234 9.386508 3.417863 6.616360 10.112311 9.191113 6.361598 10.935538 6.660148 10.234536 2.174973 3.935997 11.064520 6.703279 6.846115 1.095110 3.448872 2.182576 7.387816 9.735305 7.008103 10.967053 8.671356 6.547417 11.721168 7.077980 10.557728 2.515585 5.031637 11.936420 7.147016 7.386743 0.000000 4.996351 7.811805 4.897146 5.681826 8.216345 8.072290 7.941452 7.124541 7.926944 8.583705 7.669790 8.939349 8.716455 8.535103 8.346624 3.415812 8.980787 8.823073 9.069391 7.563615 9.710365 9.230440 9.816678 3.936090 2.175041 10.119609 8.350593 9.152527 3.448414 1.095181 2.181493 9.326726 8.496735 9.766768 9.325883 9.049970 7.088525 10.157351 10.014733 10.354291 5.030711 2.543955 10.850011 8.529821 9.885817 4.352952 0.000000 5.766093 8.634995 6.332230 6.076401 8.821951 9.059762 8.258015 7.485342 9.059719 9.769497 7.640592 10.425625 8.648380 8.157945 9.792344 3.885108 8.607024 10.426629 10.098680 7.548607 11.305206 8.569502 10.992254 3.442225 3.441805 11.567824 8.003700 8.502985 2.178414 2.178622 1.095627 9.256909 10.002702 9.176058 11.098647 9.813457 7.378228 11.916779 9.168113 11.404136 4.352440 4.368786 12.360546 8.205566 9.056441 2.510949 2.510000 0.000000 0.1765066 0.1085429 0.0822895 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= 341 341 342 342 343 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 26106 NPrTT= 133055 LenC2= 21420 LenP2D= 63697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 3.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 337 337 338 339 339 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1999.55958322057 -1999.46694535214 0.092637868423 -2000.01746285754 -0.550517505398 -2000.18082134872 -0.163358491182 -2000.28482946164 -0.104008112918 -2000.30690696399 -0.022077502346 -2000.30930089844 -0.002393934451 -2000.30960803660 -0.000307138159 -2000.30967177133 -0.000063734728 -2000.30967610394 -0.000004332614 -2000.30949948793 0.000176616013 -2000.30953607018 -0.000036582254 -2000.30952494768 0.000011122500 -2000.30953691429 -0.000011966613 -2000.30953746417 -0.000000549874 -2000.30953746753 -0.000000003364 -2000.30953746776 -0.000000000225 -2000.30953746783 -0.000000000068 -2000.30953746786 -0.000000000033 -2000.30953747 19 1.994744150644e+03 -1.142248446811e+04 4.062763218270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 402653184 MDV= 402388019 LenX= 402388019 LenY= 402257978 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. 5.92155683e-01 5.53013260e-01 -1.87434886e+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 16 16 8 8 7 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 0.022706607 0.008057112 -0.113601138 -0.016626794 -0.026481400 0.032364696 0.125686943 -0.090998914 0.114521622 -0.168335295 0.065781152 0.066017306 -0.015212764 -0.042760222 -0.036121754 0.011835951 0.018505930 -0.008504799 0.011280281 0.021211983 -0.009485155 -0.008757263 0.008430247 -0.006113463 0.012230989 -0.003405303 -0.001995667 -0.010701743 0.007102582 -0.000801456 0.000038527 -0.007964133 0.003827844 0.010780247 -0.012937977 -0.000203649 0.009550411 -0.003627917 0.003788364 -0.005843370 0.011524541 -0.008009095 -0.008269650 -0.005251611 0.004695263 0.029776630 0.046422313 -0.023776741 -0.014945958 0.001838959 -0.004927484 0.014071647 0.001181867 -0.004047061 -0.017468879 0.004655433 0.006749668 0.015247204 -0.000960692 0.005325595 -0.006938376 -0.012742753 0.008047808 0.009970046 0.011577595 -0.004322839 0.014061433 -0.000354714 -0.006860789 -0.016984786 -0.000113400 -0.000588180 0.009675480 -0.012661399 0.007896676 0.010338174 0.011932600 -0.007992545 -0.016133824 -0.002823639 -0.002619681 -0.012042588 -0.011237474 0.003452685 -0.003759542 0.005333793 -0.002715051 0.006760608 0.000758838 0.000307386 0.005782044 0.008706571 -0.005697486 0.003061600 0.001492648 -0.001049625 -0.001421845 -0.001835024 0.000534188 -0.001699353 0.002751634 -0.002102174 0.002043729 -0.003868583 0.000076736 -0.001210518 -0.000037827 0.000100004 0.001208044 -0.001793335 0.001121434 0.002485810 -0.004160331 -0.000118237 -0.001795835 0.003491898 -0.002722985 0.000632261 0.004301920 -0.002529068 0.000039713 -0.000395159 0.001751221 -0.002112319 0.000817213 0.000190549 0.004164125 -0.001120157 -0.001561897 -0.001460278 -0.003504890 0.001532595 -0.004322833 0.000555452 -0.001630749 -0.002507900 0.002620323 -0.001231154 0.003602358 -0.000540379 0.000340357 0.001520853 0.002524629 -0.001312074 0.168335295 0.026756527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2000.45965524080 -2000.45965999542 -0.000004754622 -2000.45964588993 0.000014105488 -2000.45966034717 -0.000014457237 -2000.45966115022 -0.000000803049 -2000.45966116187 -0.000000011656 -2000.45966116466 -0.000000002792 -2000.45966116484 -0.000000000180 -2000.45966116487 -0.000000000025 -2000.45966116487 -0.000000000005 -2000.45966116 10 1.992229837001e+03 -1.118067829012e+04 3.945022676321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 402653184 MDV= 402388019 LenX= 402388019 LenY= 402257978 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.215323 -88.099946 -18.786455 -18.766930 -14.006167 -10.006087 -9.960182 -9.948991 -9.944098 -9.942878 -9.932799 -9.931867 -9.929670 -9.926614 -9.926288 -9.925497 -9.925190 -9.921265 -9.917368 -9.917017 -9.915817 -9.915639 -9.914981 -9.914377 -9.913936 -9.912139 -9.910562 -9.903130 -9.902743 -9.902497 -9.896534 -7.810081 -7.701373 -5.830753 -5.828892 -5.823176 -5.723741 -5.719264 -5.711996 -0.934400 -0.906997 -0.866056 -0.800259 -0.797840 -0.790272 -0.756530 -0.745166 -0.723868 -0.710304 -0.703148 -0.695601 -0.692988 -0.674336 -0.659637 -0.653325 -0.637686 -0.607213 -0.587150 -0.566585 -0.565982 -0.558997 -0.547050 -0.543693 -0.532525 -0.522577 -0.483455 -0.480411 -0.474296 -0.468015 -0.455806 -0.444961 -0.431807 -0.426597 -0.423394 -0.420505 -0.412512 -0.408318 -0.398499 -0.396359 -0.394076 -0.393495 -0.382510 -0.378431 -0.374316 -0.368591 -0.364710 -0.356929 -0.350194 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345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74130 1.22694 0.98282 1.00191 1.16917 0.80182 1.79091 1.79354 1.80213 0.21150 0.21061 0.20916 0.59976 0.64368 0.75632 0.35758 0.40456 0.56355 0.74109 1.22727 0.97893 1.00643 1.08345 0.86706 1.79403 1.79827 1.80211 0.21134 0.21097 0.21051 0.64564 0.69618 0.74351 0.45386 0.56190 0.71205 1.13287 0.85890 0.98312 1.02123 0.95284 1.14846 1.14871 0.37269 0.46345 0.44919 1.13278 0.85888 0.97551 0.94716 0.98730 1.08568 1.20627 0.37243 0.31862 0.45159 1.15967 0.83028 0.87375 0.78612 0.93628 0.86646 1.14062 -0.02699 0.21161 0.26817 1.17429 0.81384 0.75669 0.38954 0.89375 0.83830 0.86831 -0.17144 0.20434 0.01451 1.17441 0.81398 0.76406 0.36966 0.86313 0.80561 0.88899 0.00486 0.17179 -0.05117 1.17453 0.81364 0.71247 0.90548 0.87270 0.74765 0.86412 0.15339 0.11452 0.13463 1.17439 0.81385 0.73997 0.69751 0.83989 0.85098 0.89213 0.06417 0.18963 0.08658 1.17434 0.81370 0.75349 0.49478 0.89360 0.81483 0.89643 -0.10173 0.07638 -0.03624 1.17436 0.81375 0.75321 0.40358 0.86154 0.79753 0.92990 -0.23134 0.21771 -0.14979 1.17434 0.81382 0.75555 0.44468 0.90551 0.81881 0.88869 -0.15972 0.02089 -0.11970 1.17440 0.81398 0.75371 0.56471 0.91192 0.77096 0.92748 0.05688 0.21933 0.19663 1.17435 0.81383 0.75406 0.47563 0.91534 0.78467 0.90972 -0.13527 0.18358 -0.17734 1.17436 0.81405 0.75113 0.54375 0.89622 0.82020 0.90543 0.03634 0.16870 0.17489 1.17446 0.81392 0.75005 0.59124 0.88110 0.82019 0.86664 0.11270 0.02244 0.09195 1.17439 0.81397 0.75326 0.56976 0.92543 0.76774 0.91491 0.12726 0.23609 0.07117 1.17439 0.81398 0.75489 0.56442 0.91133 0.80901 0.88743 0.20519 0.21869 0.12522 1.17437 0.81398 0.75356 0.55098 0.91602 0.81059 0.88906 0.10614 0.23352 0.14621 1.17438 0.81398 0.75548 0.54963 0.92394 0.75831 0.93280 0.07396 0.20940 0.13371 1.17438 0.81400 0.75252 0.55409 0.89794 0.81437 0.90036 0.11232 0.23624 0.17499 1.17438 0.81400 0.75302 0.55353 0.90724 0.76944 0.93498 0.10187 0.24702 0.15820 1.17442 0.81412 0.75457 0.53130 0.90001 0.80031 0.90211 0.01576 0.17988 0.16722 1.17440 0.81409 0.75732 0.52288 0.84501 0.88081 0.88125 0.12564 -0.00594 0.21362 1.17439 0.81407 0.75584 0.54821 0.86302 0.90374 0.84392 0.20494 0.06756 0.06559 1.17441 0.81415 0.75433 0.53056 0.91518 0.80338 0.88749 0.15499 0.16770 0.03966 1.17441 0.81413 0.75471 0.53475 0.90683 0.76278 0.93507 0.02246 0.22563 0.12182 1.17442 0.81414 0.75543 0.53553 0.93067 0.76121 0.91232 0.14804 0.23297 -0.03056 1.17443 0.81417 0.75832 0.51544 0.85543 0.88874 0.85714 0.18527 0.08487 0.07486 1.17443 0.81416 0.75776 0.52045 0.84690 0.87863 0.87510 0.13520 0.01590 0.18709 1.17444 0.81417 0.75960 0.52658 0.83207 0.90648 0.85629 0.09593 0.15508 0.09969 0.51115 0.22315 0.51411 0.24423 0.51491 0.24741 0.51504 0.24584 0.51231 0.21072 0.51343 0.22110 0.51605 0.24568 0.51560 0.24518 0.51626 0.25705 0.51186 0.23209 0.50442 0.20047 0.51619 0.25698 0.51536 0.25159 0.51571 0.25207 0.51457 0.24936 0.51449 0.24723 0.51489 0.25043 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 S S O O N 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 0.732754 0.255401 -0.531445 -0.336217 -0.045965 0.217867 0.194668 -0.493150 -0.349100 0.220426 0.429558 0.457127 -0.389976 0.301432 -0.285061 -0.124702 -0.353963 -0.464545 -0.394439 -0.325590 -0.431214 -0.413681 -0.239697 -0.209082 -0.241286 -0.241845 -0.252590 -0.234160 -0.208670 -0.205611 -0.220327 0.265702 0.241664 0.237683 0.239120 0.276972 0.265465 0.238266 0.239223 0.226694 0.256055 0.295118 0.226824 0.233046 0.232222 0.236071 0.238278 0.234680 0.00000 -7.96568686e-01 1.36975577e+00 6.79863924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0247 3.4816 0.1728 4.0312 -170.5141 -174.2313 -178.0952 -11.5111 1.8682 -1.8214 3.7661 0.0489 -3.8150 -11.5111 1.8682 -1.8214 -81.1829 122.7087 82.8586 22.5430 -14.7313 7.4304 -9.2214 31.8427 106.9151 14.0272 -7856.7351 -6531.7976 -2730.5647 646.7535 348.4722 930.3405 -869.5821 496.3161 -999.8768 -2569.6178 -1697.5807 -1562.8315 -326.8404 308.7078 390.8874 0 -2000.4596612 3.187E-9 1.654E-5 2.8000189,0.0363472,-2.8363661,-8.5582042,1.3889781,-1.354185 C01 [X(C26H17N1O2S2)] -0.7965687 1.3697558 0.0679864 @ -0.000007536 -0.000086176 0.000022321 -0.000002169 0.000023419 0.000001142 -0.000000146 0.000014320 -0.000008351 0.000008063 0.000014765 -0.000027908 -0.000024610 0.000018650 0.000005076 0.000048162 -0.000011549 0.000004913 0.000035361 -0.000047821 -0.000060207 -0.000048638 0.000018173 0.000053276 -0.000002874 -0.000005103 -0.000006804 -0.000034657 0.000006884 0.000006237 0.000039801 -0.000003829 -0.000004262 0.000001009 -0.000015490 0.000025211 -0.000007118 0.000011387 0.000010631 -0.000003060 0.000011749 0.000001474 -0.000027496 0.000020081 -0.000003121 -0.000009126 0.000037890 0.000014842 0.000007307 -0.000001137 -0.000008413 0.000020170 -0.000004227 -0.000015359 0.000009413 -0.000008187 -0.000009076 -0.000013095 0.000010701 -0.000000820 0.000002263 -0.000002388 -0.000004764 0.000001507 0.000002616 -0.000007543 -0.000006705 -0.000000965 0.000005265 -0.000006110 0.000014692 0.000014221 0.000017920 -0.000023240 -0.000020425 0.000002060 -0.000011427 0.000012459 0.000003313 0.000003654 0.000000144 -0.000002189 0.000005680 -0.000005464 0.000000651 -0.000011782 -0.000018411 -0.000014706 0.000021615 0.000002241 0.000016326 0.000000336 0.000013498 0.000000996 0.000000327 -0.000004592 -0.000002396 -0.000005462 0.000003043 0.000002467 0.000003110 -0.000003666 -0.000007586 -0.000000909 0.000010011 0.000001583 -0.000006553 0.000002770 -0.000001065 0.000003469 -0.000000898 -0.000004120 -0.000005660 0.000007995 0.000001810 0.000005123 -0.000005796 -0.000000557 -0.000006345 0.000001830 0.000003474 0.000001207 0.000000966 -0.000005170 0.000000575 0.000005133 -0.000000115 -0.000006765 0.000005599 -0.000003299 0.000005569 -0.000004063 -0.000000598 0.000007224 -0.000003938 0.000003877 0.000003511 -0.000000970 0.000005701 -0.000004132 -0.000001004 0.000001905 0.000002418 -0.000004442 422.41369999999966 AuxInfo=1/0/N:31,29,30,26,28,23,27,21,22,24,25,19,20,18,17,15,13,12,14,16,10,11,9,7,6,8,5,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.1,31.3/rA:48S3SO1ON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s4s7;s2s6;s6;s8;s10;s7;s11;s9;s1;s13s14;s12s15;s10;s11;s12;s14;s19;s16;s16;s21s23;s20;s22s27;s24;s25;s29s30;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000255520 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C26H17NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.41369999999966 0 1 AuxInfo=1/0/N:31,29,30,26,28,23,27,21,22,24,25,19,20,18,17,15,13,12,14,16,10,11,9,7,6,8,5,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.1,31.3/rA:48S3SO1ON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s4s7;s2s6;s6;s8;s10;s7;s11;s9;s1;s13s14;s12s15;s10;s11;s12;s14;s19;s16;s16;s21s23;s20;s22s27;s24;s25;s29s30;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4759.inp" -scrdir="/scratch/" chk=000255520-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 000255520 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 32 32 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000047 0.104438 0.024995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.304320e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3242.9661123584 360 836 360 114 114 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.41369999999966 AuxInfo=1/0/N:31,29,30,26,28,23,27,21,22,24,25,19,20,18,17,15,13,12,14,16,10,11,9,7,6,8,5,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.1,31.3/rA:48S3SO1ON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s4s7;s2s6;s6;s8;s10;s7;s11;s9;s1;s13s14;s12s15;s10;s11;s12;s14;s19;s16;s16;s21s23;s20;s22s27;s24;s25;s29s30;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.041628 0.000000 1.638017 4.123945 0.000000 2.011361 2.812451 3.007496 0.000000 3.255684 3.157126 3.877289 3.254192 0.000000 3.357975 2.821071 3.341995 3.562783 1.393330 0.000000 3.213018 2.805665 4.185036 2.498473 1.332725 2.413932 0.000000 3.026036 1.931985 3.868973 1.458788 2.539457 3.009151 1.536039 0.000000 3.731753 1.807733 3.409740 3.450763 2.479998 1.421098 2.955348 2.854219 0.000000 4.054096 4.164260 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3.958158 6.241666 6.249382 3.439252 3.472957 7.576177 2.189130 7.599461 8.657622 2.158750 7.616440 8.645576 1.096230 4.659420 7.987966 2.728172 9.927126 4.912302 8.839048 7.695099 4.120686 9.343506 10.234667 10.008336 9.019515 10.087002 7.862340 2.493673 9.640902 0.000000 4.294620 5.410538 4.618161 5.239322 2.473213 2.717307 3.668284 4.914881 4.128100 2.168809 6.228385 3.455276 4.193996 6.475211 4.914247 6.051903 5.567438 4.649353 1.093407 7.450430 3.929205 7.869652 2.179292 6.664947 6.944752 3.456234 8.678384 8.861969 8.033227 8.265437 8.741719 3.717398 5.991637 6.175460 5.604685 0.000000 4.814288 2.801917 5.275200 2.904619 5.199078 5.293372 4.236952 2.739119 4.477829 6.682118 2.171169 7.261800 4.961491 3.449300 5.320809 5.067179 4.669418 6.648811 7.703648 1.094831 8.672808 3.916557 9.016111 5.283797 5.666974 9.451994 2.177327 3.442002 6.065912 6.397675 6.577996 6.037203 5.120989 5.611037 7.397606 7.568032 0.000000 6.753264 6.681303 5.674740 7.718590 5.883329 4.684798 7.082386 7.533531 4.912025 3.468633 8.997389 2.183044 8.259944 9.867783 4.110262 8.366349 9.512751 2.723332 3.932520 9.686492 1.096598 11.244356 3.446063 9.568796 8.492819 2.170606 11.077159 11.792989 10.774208 9.836954 10.892541 8.206759 4.814481 10.391286 2.488865 5.025731 9.248466 0.000000 6.965636 6.068051 8.293095 5.365973 6.235239 7.295162 4.956327 4.732718 7.355262 8.629185 3.448414 9.789606 4.092606 2.177000 8.680395 7.228390 2.721275 9.781380 8.988261 3.918601 11.083309 1.096591 10.362272 6.545680 8.447488 11.341388 3.440095 2.176058 7.273987 9.011957 8.486760 4.807027 8.933242 2.470753 10.783000 8.283565 5.013073 11.970542 0.000000 6.176942 7.501056 6.044825 7.480505 4.890555 4.680163 6.150606 7.295164 5.911930 3.448714 8.680931 3.936692 6.693020 8.989013 6.197231 7.817306 8.064157 5.373033 2.165866 9.838025 3.434430 10.385108 1.095772 8.580838 8.438576 2.187963 11.115885 11.362648 9.853341 9.731034 10.370920 6.116608 7.274516 8.609238 5.990503 2.515566 9.835902 4.346586 10.784531 0.000000 2.986105 5.762882 4.480089 2.987064 5.077513 5.795021 4.350519 4.043764 6.169821 6.698485 4.274733 7.777112 4.416869 4.426651 7.339935 2.185070 4.454873 8.044080 6.857804 4.899937 8.810325 5.182033 7.999077 1.094877 3.460963 8.910838 5.595246 5.720461 2.186152 3.935565 3.448240 4.955399 7.836516 5.001300 8.996149 6.282803 5.190236 9.679477 5.673312 8.356021 0.000000 2.900977 5.768214 2.383133 3.969393 5.989172 5.657604 5.956095 5.291100 5.551922 6.082962 6.225187 6.395760 6.964202 7.227275 5.929333 2.164978 7.513358 6.321316 6.658920 6.378031 7.201951 8.219228 7.421785 3.450473 1.096318 7.672388 7.488831 8.340501 3.936583 2.204204 3.459872 7.521642 6.212939 8.425564 6.876953 6.761324 5.854717 7.682602 9.067182 8.062028 4.344938 0.000000 7.190590 7.997447 6.475919 8.485286 6.180155 5.404377 7.497023 8.338059 6.205517 3.947407 9.820676 3.454158 8.375595 10.418520 5.898179 8.816690 9.737198 4.667229 3.443442 10.767546 2.168020 11.837386 2.190465 9.855958 9.114570 1.095506 12.134735 12.624894 11.080606 10.431252 11.338629 8.014075 6.823742 10.444356 4.825707 4.358009 10.528868 2.506692 12.396618 2.514425 9.843215 8.459750 0.000000 6.916668 5.074642 7.623372 4.943764 7.192053 7.549764 6.012777 4.720154 6.838014 8.987991 3.443041 9.666793 6.228983 3.937366 7.719165 6.804675 5.395349 9.072910 9.903426 2.174973 11.088726 3.436955 11.265761 6.567982 7.447014 11.811888 1.094994 2.182914 7.016556 7.837754 7.638264 7.306194 7.455356 5.993401 9.814878 9.615458 2.506133 11.693014 4.346585 12.012702 6.331360 7.861646 12.900537 0.000000 7.779717 6.351551 8.867920 5.885546 7.597029 8.348533 6.285205 5.456509 7.994040 9.787984 3.933386 10.730827 5.906016 3.453347 9.124936 7.717475 4.680314 10.403204 10.435146 3.441477 12.121803 2.174330 11.835068 7.108697 8.663520 12.621793 2.182283 1.095356 7.562338 9.028632 8.522065 6.835239 9.085599 4.817146 11.283151 9.909237 4.347432 12.876425 2.508152 12.416808 6.529752 9.261724 13.710959 2.515601 0.000000 5.028247 7.795033 6.180746 5.031196 7.554286 8.148331 6.798856 6.238429 8.354726 9.008076 6.180177 9.954440 6.830962 6.326235 9.386508 3.417863 6.616361 10.112312 9.191114 6.361598 10.935539 6.660149 10.234536 2.174973 3.935997 11.064520 6.703279 6.846116 1.095110 3.448872 2.182576 7.387817 9.735306 7.008104 10.967054 8.671356 6.547417 11.721168 7.077981 10.557728 2.515586 5.031637 11.936420 7.147016 7.386744 0.000000 4.996351 7.811805 4.897147 5.681827 8.216345 8.072291 7.941452 7.124541 7.926944 8.583706 7.669790 8.939349 8.716455 8.535103 8.346624 3.415812 8.980787 8.823074 9.069392 7.563615 9.710365 9.230440 9.816678 3.936089 2.175040 10.119610 8.350593 9.152527 3.448414 1.095181 2.181493 9.326726 8.496735 9.766768 9.325883 9.049970 7.088525 10.157351 10.014733 10.354291 5.030711 2.543956 10.850012 8.529821 9.885817 4.352951 0.000000 5.766093 8.634996 6.332230 6.076402 8.821952 9.059763 8.258015 7.485342 9.059719 9.769497 7.640593 10.425625 8.648381 8.157945 9.792344 3.885108 8.607025 10.426630 10.098681 7.548607 11.305207 8.569502 10.992255 3.442225 3.441806 11.567825 8.003701 8.502986 2.178414 2.178623 1.095628 9.256909 10.002703 9.176058 11.098648 9.813457 7.378228 11.916779 9.168113 11.404136 4.352440 4.368787 12.360547 8.205566 9.056441 2.510949 2.510000 0.000000 C26H17NO2S2 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 0 422.41369999999966 AuxInfo=1/0/N:31,29,30,26,28,23,27,21,22,24,25,19,20,18,17,15,13,12,14,16,10,11,9,7,6,8,5,3,4,2,1/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.1,31.3/rA:48S3SO1ON2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;;s5;s5;s2s4s7;s2s6;s6;s8;s10;s7;s11;s9;s1;s13s14;s12s15;s10;s11;s12;s14;s19;s16;s16;s21s23;s20;s22s27;s24;s25;s29s30;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1765066 0.1085429 0.0822895 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= 26106 NPrTT= 133055 LenC2= 21420 LenP2D= 63697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 3.48D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 337 337 338 339 339 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1999.76620017112 -1998.87029854767 0.895901623448 -1998.37888010725 0.491418440418 -1999.35319039537 -0.974310288119 -2000.29694511263 -0.943754717259 -2000.40278759546 -0.105842482830 -2000.44688420113 -0.044096605673 -2000.45595148579 -0.009067284656 -2000.45895153745 -0.003000051662 -2000.45962523042 -0.000673692971 -2000.45967813106 -0.000052900641 -2000.45968743537 -0.000009304301 -2000.45957274343 0.000114691936 -2000.45956444413 0.000008299297 -2000.45948561031 0.000078833825 -2000.45959346677 -0.000107856463 -2000.45959773642 -0.000004269646 -2000.45959778659 -0.000000050170 -2000.45959778821 -0.000000001619 -2000.45959778883 -0.000000000622 -2000.45959778885 -0.000000000020 -2000.45959778895 -0.000000000099 -2000.45959779 22 1.992230242151e+03 -1.118067875413e+04 3.945022801827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412354 IEndB= 412354 NGot= 402653184 MDV= 402387431 LenX= 402387431 LenY= 402257390 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652340 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= 700000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 2.88D+03 3.20D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 1.28D+03 5.81D+00. 144 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 5.21D+00 3.20D-01. 144 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 4.05D-03 7.56D-03. 127 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 9.09D-07 6.11D-05. 31 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 8.81D-11 5.13D-07. 3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 1.31D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 737 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 399.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 579.302 -64.053 317.750 10.712 -13.956 300.246 1341.520 -271.776 606.754 103.316 -60.090 781.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15127.600S 2018-02-13T12:51:34.000+01:00 -88.21535 -88.09995 -18.78646 -18.76696 -14.00618 -10.00608 -9.96017 -9.94899 -9.94410 -9.94286 -9.93280 -9.93186 -9.92967 -9.92661 -9.92628 -9.92549 -9.92518 -9.92125 -9.91736 -9.91701 -9.91580 -9.91563 -9.91497 -9.91437 -9.91393 -9.91213 -9.91055 -9.90313 -9.90273 -9.90249 -9.89653 -7.81010 -7.70138 -5.83078 -5.82891 -5.82320 -5.72374 -5.71927 -5.71200 -0.93440 -0.90700 -0.86606 -0.80025 -0.79782 -0.79026 -0.75653 -0.74516 -0.72387 -0.71031 -0.70315 -0.69561 -0.69299 -0.67433 -0.65964 -0.65332 -0.63769 -0.60721 -0.58715 -0.56658 -0.56598 -0.55899 -0.54705 -0.54369 -0.53252 -0.52257 -0.48344 -0.48041 -0.47429 -0.46801 -0.45580 -0.44496 -0.43180 -0.42660 -0.42340 -0.42051 -0.41251 -0.40832 -0.39851 -0.39636 -0.39408 -0.39350 -0.38251 -0.37843 -0.37432 -0.36859 -0.36471 -0.35693 -0.35019 -0.34686 -0.33973 -0.33685 -0.33460 -0.32936 -0.32443 -0.32108 -0.31512 -0.31274 -0.30986 -0.29778 -0.29479 -0.29024 -0.27887 -0.25854 -0.25016 -0.24661 -0.24392 -0.24230 -0.23877 -0.23003 -0.21893 -0.21226 -0.20649 -0.20022 -0.17930 -0.12701 -0.10943 -0.06217 -0.05587 -0.05291 -0.04784 -0.04047 -0.03523 -0.02401 -0.00456 -0.00212 0.00639 0.02354 0.03611 0.05428 0.08201 0.08968 0.09725 0.10408 0.10694 0.11231 0.11981 0.12060 0.12551 0.12723 0.12966 0.13341 0.13732 0.13824 0.14202 0.14458 0.15255 0.15641 0.15817 0.16373 0.17498 0.18001 0.18110 0.18950 0.20036 0.20431 0.21192 0.21471 0.22327 0.22742 0.23086 0.23439 0.23890 0.24343 0.24802 0.25222 0.25486 0.25578 0.26285 0.26930 0.27060 0.27645 0.28426 0.29364 0.30301 0.30423 0.30767 0.30999 0.31499 0.31782 0.32178 0.32682 0.33121 0.33319 0.33732 0.34137 0.34389 0.34624 0.34869 0.35147 0.35448 0.35607 0.35734 0.36033 0.36288 0.36493 0.36691 0.37313 0.37326 0.37524 0.37930 0.38305 0.38783 0.38885 0.39123 0.39529 0.39638 0.40004 0.40108 0.40216 0.40835 0.41270 0.41881 0.41920 0.42263 0.42609 0.42813 0.43267 0.43854 0.44227 0.44404 0.44739 0.45734 0.45965 0.47148 0.47783 0.48715 0.49335 0.49592 0.50093 0.51879 0.52882 0.53894 0.54288 0.55605 0.56599 0.57367 0.57764 0.58150 0.58272 0.58576 0.59527 0.59801 0.60686 0.60862 0.61160 0.61642 0.62916 0.63177 0.64625 0.64729 0.65092 0.66125 0.67059 0.67615 0.68639 0.70428 0.71339 0.71621 0.71914 0.73015 0.74077 0.75420 0.76602 0.77548 0.78952 0.79175 0.82225 0.83779 0.85221 0.86146 0.87362 0.87866 0.89109 0.90433 0.91387 0.92740 0.93082 0.93683 0.94724 0.94984 0.95410 0.96318 0.97533 0.98250 0.98925 0.99809 1.00547 1.00639 1.01487 1.02224 1.03389 1.03497 1.05540 1.07063 1.07773 1.08971 1.11978 1.13290 1.13852 1.14919 1.16106 1.17261 1.18107 1.21745 1.22342 1.23679 1.23810 1.24382 1.26682 1.28689 1.29899 1.31567 1.34190 1.40965 1.42488 1.45096 1.46791 1.47909 1.50634 1.59945 1.70955 5.06926 5.13670 5.14922 5.19360 5.22384 5.32635 7.38557 7.50290 22.26388 22.27342 22.32344 22.46905 22.48332 22.51645 22.53577 22.54733 22.57284 22.57914 22.58480 22.59095 22.61501 22.62062 22.65160 22.65709 22.67900 22.68442 22.70064 22.71706 22.73963 22.74529 22.75578 22.76990 22.77953 22.80444 31.60235 41.42739 41.52334 191.62697 191.76398 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 S S O O N 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 0.732648 0.255146 -0.531392 -0.336165 -0.045821 0.217496 0.194897 -0.493199 -0.348871 0.220502 0.429790 0.457063 -0.390006 0.301418 -0.285068 -0.124648 -0.354061 -0.464421 -0.394402 -0.325706 -0.431160 -0.413681 -0.239663 -0.209015 -0.241270 -0.241876 -0.252575 -0.234178 -0.208666 -0.205601 -0.220326 0.265655 0.241633 0.237700 0.239085 0.276953 0.265501 0.238254 0.239200 0.226692 0.255928 0.295071 0.226848 0.233034 0.232226 0.236067 0.238288 0.234678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S O O N 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 0.732648 0.255146 -0.531392 -0.336165 -0.045821 0.217496 0.194897 -0.493199 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