Gaussian 09 GINC-KIMIK2076 CBGUSER 000224226 EM64L-G09RevD.01 2-Dec-2017 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 408.25699999999966 0 1 AuxInfo=1/0/N:27,22,23,24,25,26,16,19,17,20,18,21,14,15,8,11,9,12,10,13,7,4,5,6,3,1,2/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/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/rA:48BrSiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s13;s16s19;s17s20;s18s21;s14;s15;s25s26;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20248.inp" -scrdir="/scratch/" chk=000224226.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 000224226 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 79 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 3 3 4 5 6 7 28 8 11 9 12 10 13 14 15 16 29 17 30 18 31 19 32 20 33 21 34 25 35 26 36 22 37 23 38 24 39 22 40 23 41 24 42 43 44 45 27 46 27 47 48 1.9907 1.9096 1.8719 1.8683 1.8715 1.4923 1.1244 1.4066 1.4036 1.4069 1.4037 1.4043 1.4063 1.4073 1.4066 1.3989 1.0943 1.3985 1.0949 1.4003 1.0938 1.3999 1.0918 1.4002 1.0929 1.3983 1.0948 1.3969 1.0885 1.3961 1.0925 1.3983 1.088 1.3987 1.0881 1.3971 1.0881 1.3976 1.0881 1.3973 1.0879 1.3988 1.0881 1.0885 1.0885 1.0885 1.3979 1.0887 1.3989 1.0891 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 1 1 2 2 7 2 2 8 2 2 9 2 2 10 3 3 14 4 4 16 5 5 17 6 6 18 4 4 19 5 5 20 6 6 21 7 7 25 7 7 26 8 8 22 9 9 23 10 10 24 11 11 22 12 12 23 13 13 24 16 16 19 17 17 20 18 18 21 14 14 27 15 15 27 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 4 5 6 5 6 6 2 7 28 7 28 28 8 11 11 9 12 12 10 13 13 14 15 15 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 25 35 35 26 36 36 22 37 37 23 38 38 24 39 39 22 40 40 23 41 41 24 42 42 19 43 43 20 44 44 21 45 45 27 46 46 27 47 47 26 48 48 109.6075 111.0472 106.4308 109.4961 109.0606 111.1355 110.2552 109.8429 104.0029 114.2897 107.0544 110.8725 118.033 123.1277 118.8194 118.9069 122.2537 118.8394 120.6775 120.5495 118.7713 119.2357 121.5853 119.1787 120.6001 120.6712 118.728 120.5585 120.6748 118.7666 120.6086 120.7561 118.6353 120.5787 120.8946 118.5248 120.5869 120.7733 118.6395 120.6271 120.6909 118.6814 120.2851 120.1387 119.576 120.1964 120.1228 119.6804 120.061 119.947 119.9918 120.087 119.9292 119.9838 120.0978 119.8752 120.027 120.1212 119.8843 119.9941 120.0884 119.8897 120.0219 120.0861 119.9375 119.9764 119.8195 120.0796 120.1007 119.838 120.0504 120.1116 119.8091 120.1266 120.0643 120.256 119.755 119.9884 120.377 119.6908 119.932 119.7046 120.1685 120.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 1 1 2 2 28 28 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 3 3 15 15 3 3 14 14 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 7 7 36 36 8 8 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 46 46 15 15 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 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 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 26 26 26 26 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 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 26 26 26 26 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 1 7 28 1 7 28 1 7 28 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 14 15 14 15 14 15 16 29 16 29 19 32 19 32 17 30 17 30 20 33 20 33 18 31 18 31 21 34 21 34 25 35 25 35 26 36 26 36 22 37 22 37 23 38 23 38 24 39 24 39 22 40 22 40 23 41 23 41 24 42 24 42 27 46 27 46 27 47 27 47 19 43 19 43 20 44 20 44 21 45 21 45 16 43 16 43 17 44 17 44 18 45 18 45 26 48 26 48 25 48 25 48 -52.1085 -176.4064 60.4105 69.0022 -55.2957 -178.4788 -169.9147 65.7873 -57.3958 158.1751 -23.4662 36.1323 -145.509 -85.672 92.6867 -69.406 110.7082 51.7702 -128.1156 172.3196 -7.5662 123.1258 -57.3523 4.9585 -175.5197 -115.8477 63.6741 125.1368 -55.0647 -110.3455 69.4529 10.7488 -169.4528 178.3311 -1.9623 -0.1001 179.6065 -178.2964 2.2094 0.0501 -179.4442 179.6119 -0.5205 -0.4984 179.3693 -179.7001 0.5101 0.414 -179.3758 179.511 -0.5031 -0.0192 179.9667 -179.5303 0.7422 0.0005 -179.727 179.2524 -0.6128 -0.5509 179.5838 -179.3156 0.9171 0.483 -179.2844 0.0719 179.8889 -179.6403 0.1767 0.234 -179.8115 -179.6362 0.3183 0.0138 -179.9754 -179.9724 0.0384 0.0282 -179.7415 179.5342 -0.2355 -0.0652 179.9538 179.729 -0.252 0.0238 -179.9247 179.7567 -0.1918 0.2788 -179.9996 -179.8552 -0.1336 -0.1433 -179.9978 179.6251 -0.2294 0.0078 179.8674 -179.8091 0.0504 0.1225 -179.9775 -179.832 0.0681 0.0107 179.9986 179.9999 -0.0122 -0.0575 -179.9171 179.7119 -0.1476 -0.2066 179.8934 179.7744 -0.1256 -0.0293 179.9828 179.9191 -0.0688 0.0669 179.795 -179.654 0.0741 -0.1347 -179.8629 179.7195 -0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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= 21528 NPrTT= 108030 LenC2= 19118 LenP2D= 59012. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 321 RedAO= T EigKep= 7.89D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00196 0.00427 0.00642 0.01104 0.01582 0.01653 0.01691 0.01730 0.02006 0.02013 0.02041 0.02052 0.02057 0.02060 0.02063 0.02066 0.02078 0.02082 0.02086 0.02092 0.02099 0.02103 0.02104 0.02105 0.02107 0.02108 0.02108 0.02109 0.02111 0.02112 0.02112 0.02115 0.02116 0.02119 0.02123 0.02129 0.02135 0.02155 0.02189 0.02324 0.04197 0.05512 0.05845 0.06926 0.07107 0.11369 0.12316 0.15288 0.15742 0.15991 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16006 0.16014 0.16027 0.16056 0.16135 0.16276 0.19057 0.19551 0.21178 0.21344 0.21470 0.21714 0.21989 0.21997 0.22000 0.22004 0.22005 0.22014 0.22020 0.22055 0.23291 0.23472 0.23565 0.23658 0.23997 0.24378 0.25380 0.25950 0.31151 0.33374 0.34283 0.34353 0.34381 0.34393 0.34503 0.34669 0.34776 0.34918 0.34964 0.34989 0.34991 0.34997 0.35034 0.35035 0.35037 0.35040 0.35047 0.35057 0.35089 0.35200 0.41348 0.41362 0.41369 0.41393 0.41541 0.41568 0.41573 0.41703 0.44636 0.44903 0.44952 0.44986 0.45322 0.45440 0.45473 0.45659 0.45725 0.45737 0.45892 0.45907 0.45952 0.45971 0.46154 0.48354 RFO step: Lambda=-1.41655140D-08. 1 2 3 0.00139993 0.00000112 0.00000000 0.00000067 0.00000011 0.00000011 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 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 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 3.93903 3.69028 3.60819 3.61117 3.62554 2.84427 2.08737 2.68606 2.68831 2.69273 2.68783 2.68905 2.69243 2.68519 2.68783 2.67245 2.07242 2.67058 2.07144 2.67235 2.07198 2.66919 2.07440 2.67240 2.07154 2.67105 2.07203 2.66934 2.07257 2.66493 2.06861 2.67097 2.07123 2.67340 2.07110 2.67124 2.07132 2.67321 2.07107 2.67131 2.07129 2.67268 2.07121 2.07127 2.07142 2.07143 2.67154 2.07051 2.67598 2.07057 2.07068 1.88683 1.97157 1.83785 1.92706 1.90638 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0.00011 0.00006 0.00003 0.00009 0.00005 0.00000 0.00003 -0.00013 -0.00010 -0.00005 -0.00002 0.00001 0.00005 0.00009 0.00008 -0.00006 -0.00008 -0.00006 -0.00009 0.00009 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00007 0.00004 0.00009 0.00006 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00004 0.00006 0.00008 -0.00003 0.00008 -0.00006 0.00005 0.00006 0.00005 0.00002 0.00001 -0.00010 -0.00012 -0.00009 -0.00010 0.00006 -0.00005 0.00008 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 3.93922 3.69023 3.60812 3.61126 3.62559 2.84426 2.08738 2.68605 2.68832 2.69277 2.68781 2.68900 2.69247 2.68524 2.68779 2.67245 2.07241 2.67056 2.07145 2.67236 2.07199 2.66918 2.07440 2.67241 2.07155 2.67102 2.07204 2.66931 2.07257 2.66496 2.06859 2.67097 2.07123 2.67342 2.07111 2.67123 2.07132 2.67321 2.07107 2.67130 2.07129 2.67270 2.07121 2.07128 2.07142 2.07143 2.67156 2.07051 2.67594 2.07058 2.07068 1.88701 1.97159 1.83765 1.92715 1.90632 1.93106 1.90658 1.91946 1.76303 2.05745 1.87484 1.91908 2.11252 2.10996 2.05998 2.11138 2.11103 2.06055 2.09828 2.12565 2.05925 2.08313 2.12882 2.07105 2.11259 2.09002 2.08057 2.11145 2.09293 2.07879 2.11372 2.08925 2.08021 2.11500 2.09730 2.07087 2.11311 2.09085 2.07918 2.11228 2.09776 2.07313 2.10862 2.08386 2.09069 2.10354 2.08519 2.09433 2.09654 2.09067 2.09597 2.09754 2.08914 2.09651 2.09663 2.09034 2.09621 2.09457 2.09230 2.09631 2.09665 2.09011 2.09643 2.09755 2.08899 2.09664 2.08767 2.09822 2.09729 2.08702 2.09791 2.09825 2.08695 2.09821 2.09803 2.09504 2.09118 2.09694 2.10051 2.08847 2.09420 2.08749 2.09775 2.09791 -0.95322 3.12310 0.94497 1.18479 -1.02206 3.08298 -2.98922 1.08711 -1.09103 2.46455 -0.71863 0.29959 -2.88360 -1.82764 1.27235 -1.13338 2.03124 0.98205 -2.13651 3.09463 -0.02393 2.13003 -1.01173 0.10725 -3.03451 -2.01763 1.12380 1.95236 -1.21032 -2.13022 0.99028 0.02586 -3.13682 3.10596 -0.03836 0.00481 -3.13952 -3.10835 0.04049 -0.00714 -3.14148 -3.13087 0.01770 -0.01166 3.13691 3.12703 -0.00398 0.00782 -3.12319 -3.14138 0.00235 0.00036 -3.13909 3.14001 0.00500 -0.00174 -3.13675 3.10514 -0.03068 -0.01606 3.13131 -3.11208 0.04641 0.00856 -3.11614 -0.00008 3.13938 -3.13896 0.00050 0.00666 -3.13703 3.14132 -0.00237 0.00145 -3.13979 3.14092 -0.00032 0.00473 -3.13369 3.13918 0.00077 0.00106 -3.13920 3.13213 -0.00812 0.00131 -3.13864 3.13640 -0.00355 0.01183 -3.13716 -3.13556 -0.00136 0.00315 -3.13634 3.12776 -0.01173 -0.00248 3.13747 3.14126 -0.00198 0.00249 3.13925 -3.13700 -0.00024 -0.00190 3.14033 3.13934 -0.00162 0.00019 -3.13976 3.13860 -0.00135 -0.00630 3.14013 3.13395 -0.00281 0.00054 3.14149 3.14048 -0.00175 0.00014 3.13340 -3.13404 -0.00078 -0.00758 -3.14084 3.13191 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.007929 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.515658e-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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 3 3 4 5 6 7 28 8 11 9 12 10 13 14 15 16 29 17 30 18 31 19 32 20 33 21 34 25 35 26 36 22 37 23 38 24 39 22 40 23 41 24 42 43 44 45 27 46 27 47 48 2.0844 1.9528 1.9094 1.911 1.9186 1.5051 1.1046 1.4214 1.4226 1.4249 1.4223 1.423 1.4248 1.4209 1.4223 1.4142 1.0967 1.4132 1.0962 1.4141 1.0964 1.4125 1.0977 1.4142 1.0962 1.4135 1.0965 1.4126 1.0968 1.4102 1.0947 1.4134 1.096 1.4147 1.096 1.4136 1.0961 1.4146 1.096 1.4136 1.0961 1.4143 1.096 1.0961 1.0962 1.0962 1.4137 1.0957 1.4161 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 1 1 1 2 2 7 2 2 8 2 2 9 2 2 10 3 3 14 4 4 16 5 5 17 6 6 18 4 4 19 5 5 20 6 6 21 7 7 25 7 7 26 8 8 22 9 9 23 10 10 24 11 11 22 12 12 23 13 13 24 16 16 19 17 17 20 18 18 21 14 14 27 15 15 27 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 4 5 6 5 6 6 2 7 28 7 28 28 8 11 11 9 12 12 10 13 13 14 15 15 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 25 35 35 26 36 36 22 37 37 23 38 38 24 39 39 22 40 40 23 41 41 24 42 42 19 43 43 20 44 44 21 45 45 27 46 46 27 47 47 26 48 48 108.1071 112.9628 105.3011 110.4127 109.2274 110.6436 109.2383 109.9798 101.0172 117.8719 107.4256 109.9577 121.0399 120.8928 118.0262 120.9747 120.9516 118.0613 120.2119 121.8036 117.9846 119.3607 121.9651 118.6632 121.0439 119.7512 119.2048 120.9771 119.9146 119.1072 121.1077 119.7079 119.1843 121.1819 120.168 118.6489 121.0719 119.7981 119.1272 121.0261 120.1937 118.7791 120.8141 119.3974 119.7876 120.5245 119.4699 119.9986 120.1234 119.7862 120.0903 120.1794 119.6992 120.1212 120.1281 119.7685 120.1033 120.0098 119.8792 120.1108 120.1286 119.7563 120.115 120.1808 119.6899 120.1292 119.6137 120.2201 120.1661 119.5782 120.2014 120.2198 119.5726 120.2187 120.2086 120.0378 119.8157 120.1452 120.3495 119.6619 119.9884 119.6047 120.1922 120.2014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 1 1 2 2 28 28 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 3 3 15 15 3 3 14 14 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 7 7 36 36 8 8 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 46 46 15 15 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 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 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 26 26 26 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 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 26 26 26 26 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 1 7 28 1 7 28 1 7 28 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 14 15 14 15 14 15 16 29 16 29 19 32 19 32 17 30 17 30 20 33 20 33 18 31 18 31 21 34 21 34 25 35 25 35 26 36 26 36 22 37 22 37 23 38 23 38 24 39 24 39 22 40 22 40 23 41 23 41 24 42 24 42 27 46 27 46 27 47 27 47 19 43 19 43 20 44 20 44 21 45 21 45 16 43 16 43 17 44 17 44 18 45 18 45 26 48 26 48 25 48 25 -54.6399 178.9223 54.1247 67.8453 -58.5926 176.6098 -171.2983 62.2639 -62.5337 141.2341 -41.1434 17.2024 -165.1751 -104.6812 72.9413 -65.0258 116.2814 56.1618 -122.531 177.2059 -1.4869 122.0997 -57.9197 6.208 -173.8115 -115.5362 64.4443 111.9317 -69.2876 -121.9907 56.7901 1.5446 -179.6746 177.9684 -2.1865 0.2796 -179.8753 -178.1007 2.3053 -0.4084 -180.0024 -179.3976 0.9949 -0.668 179.7245 179.1757 -0.209 0.4458 -178.9389 -179.9988 0.1272 0.0199 -179.854 179.9181 0.2954 -0.1009 -179.7236 177.9069 -1.7613 -0.9143 179.4175 -178.3023 2.6632 0.4867 -178.5478 -0.0084 179.8715 -179.8544 0.0256 0.3815 -179.7403 179.9922 -0.1296 0.0864 -179.8956 179.961 -0.021 0.2654 -179.5518 179.8653 0.0481 0.0641 -179.8576 179.4529 -0.4689 0.0761 -179.8314 179.704 -0.2035 0.6737 -179.7483 -179.6594 -0.0814 0.1802 -179.6991 179.2097 -0.6697 -0.1433 179.7616 179.9771 -0.118 0.1438 179.8608 -179.7338 -0.0169 -0.1122 179.9251 179.8697 -0.093 0.0167 -179.8884 179.8334 -0.0716 -0.3642 179.9189 179.5573 -0.1596 0.032 179.9947 179.9391 -0.0982 0.0077 179.531 -179.5688 -0.0456 -0.4318 -179.955 179.4471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 408.25699999999966 AuxInfo=1/0/N:27,22,23,24,25,26,16,19,17,20,18,21,14,15,8,11,9,12,10,13,7,4,5,6,3,1,2/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/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/rA:48BrSiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s13;s16s19;s17s20;s18s21;s14;s15;s25s26;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.200203 0.000000 1.990654 1.909590 0.000000 3.600720 1.871929 3.090269 0.000000 3.858159 1.868270 3.114402 3.054329 0.000000 4.805915 1.871550 3.028372 3.048773 3.084587 0.000000 2.864680 2.866692 1.492300 4.436218 3.520519 3.519878 0.000000 4.723696 2.820952 4.358607 1.406635 3.327890 3.771640 5.594199 0.000000 3.673686 2.830396 3.689019 3.465483 1.406944 4.383466 4.178674 3.567403 0.000000 5.768351 2.856011 4.125171 3.250722 4.119387 1.404338 4.817963 3.720758 5.338448 0.000000 3.571824 2.888971 3.390526 1.403623 4.305822 3.907642 4.870223 2.419150 4.573165 3.939424 0.000000 5.121268 2.873997 4.122209 4.197656 1.403693 3.344656 4.143155 4.279803 2.419725 4.356390 5.514760 0.000000 5.423234 2.855839 3.493280 4.369719 3.641291 1.406275 3.376277 5.101344 5.008585 2.418855 5.194883 3.493201 0.000000 3.976669 3.849139 2.501761 5.381780 4.722231 3.907022 1.407290 6.604314 5.532482 5.084416 5.662746 5.141672 3.417407 0.000000 3.287803 3.476867 2.530650 5.116083 3.356154 4.313418 1.406568 6.071357 3.777132 5.697482 5.753990 3.777201 4.043833 2.426726 0.000000 5.599381 4.141026 5.498653 2.436952 4.679874 4.998277 6.833773 1.398867 4.717215 4.688293 2.795455 5.623302 6.372668 7.814820 7.361958 0.000000 4.827112 4.146194 4.962683 4.782317 2.436392 5.515846 5.207421 4.645385 1.398494 6.469112 5.914407 2.795177 5.973316 6.541715 4.490651 5.681996 0.000000 7.036406 4.166702 5.269016 4.636031 5.293932 2.436289 5.739352 5.010442 6.589812 1.400286 5.226793 5.262664 2.794318 5.727970 6.627371 5.866743 7.633419 0.000000 4.668557 4.187996 4.768278 2.434978 5.419252 5.102440 6.255435 2.793988 5.517033 4.864469 1.399908 6.612265 6.448663 7.037796 7.102875 2.419108 6.758912 6.053522 0.000000 6.004073 4.177363 5.294380 5.337455 2.435401 4.733926 5.181043 5.212516 2.794975 5.686902 6.670071 1.400211 4.776391 6.216930 4.492753 6.453831 2.419392 6.523305 7.679535 0.000000 6.754655 4.165177 4.788850 5.477810 4.929710 2.436501 4.594800 6.105021 6.324082 2.794719 6.226677 4.572791 1.398331 4.315738 5.272272 7.282537 7.216669 2.419026 7.385830 5.745925 0.000000 5.577575 4.685773 5.667666 2.815330 5.573981 5.559378 7.116193 2.423137 5.579262 5.187098 2.424208 6.659521 6.958064 8.003198 7.811425 1.398272 6.660319 6.340860 1.397619 7.588291 7.854876 0.000000 5.881640 4.682764 5.644026 5.579804 2.814985 5.660464 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AuxInfo=1/0/N:27,22,23,24,25,26,16,19,17,20,18,21,14,15,8,11,9,12,10,13,7,4,5,6,3,1,2/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/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/rA:48BrSiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s13;s16s19;s17s20;s18s21;s14;s15;s25s26;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292542 0.000000 2.084444 1.952809 0.000000 3.672255 1.909371 3.126794 0.000000 3.977019 1.910951 3.221326 3.137295 0.000000 4.939084 1.918552 3.077609 3.120781 3.149235 0.000000 2.958765 2.971026 1.505121 4.522601 3.741613 3.592477 0.000000 4.572715 2.909455 4.360136 1.421402 3.386989 4.074669 5.690778 0.000000 3.783466 2.912895 3.804289 3.635626 1.424930 4.486051 4.373721 3.587042 0.000000 5.906604 2.907450 4.176575 3.317260 4.189371 1.422985 4.882893 4.107806 5.468337 0.000000 3.902562 2.908385 3.473292 1.422594 4.456051 3.765338 4.939399 2.438115 4.921595 3.693069 0.000000 5.297896 2.910431 4.272323 4.240689 1.422339 3.368629 4.455460 4.368517 2.441370 4.355203 5.566743 0.000000 5.582667 2.931206 3.568479 4.464891 3.737963 1.424772 3.471399 5.415536 5.113227 2.440807 5.085949 3.583657 0.000000 3.959201 4.059625 2.526200 5.498418 5.058793 4.183688 1.420942 6.786306 5.784890 5.325688 5.645843 5.636207 3.795453 0.000000 3.527682 3.494250 2.560296 5.212184 3.495240 4.204999 1.422338 6.152980 3.963650 5.609854 5.911859 3.970915 3.882694 2.445601 0.000000 5.468320 4.235106 5.504459 2.468521 4.782361 5.264051 6.919420 1.414202 4.826272 5.029145 2.819492 5.733151 6.657695 7.943086 7.473610 0.000000 4.980710 4.237446 5.112556 4.953068 2.469917 5.612971 5.458947 4.668464 1.413209 6.585610 6.275488 2.821765 6.076135 6.860711 4.750981 5.798081 0.000000 7.190651 4.237680 5.333850 4.712516 5.384691 2.470628 5.809368 5.436255 6.731250 1.414145 4.953419 5.285526 2.822549 6.002975 6.515016 6.254406 7.759482 0.000000 4.918178 4.233930 4.829283 2.469737 5.591821 5.028189 6.312894 2.822188 5.887529 4.696967 1.412476 6.693084 6.391837 6.989980 7.274277 2.444354 7.157664 5.840093 0.000000 6.213065 4.236882 5.472564 5.413008 2.469655 4.767455 5.528171 5.291821 2.822917 5.694189 6.793719 1.414174 4.860198 6.739229 4.761208 6.571127 2.444160 6.543546 7.833712 0.000000 6.925410 4.253105 4.870367 5.580334 5.040717 2.470593 4.682814 6.481930 6.445405 2.821385 6.063463 4.669642 1.413457 4.695209 5.100950 7.626638 7.331443 2.443728 7.273835 5.831802 0.000000 5.618942 4.765396 5.700657 2.856558 5.728600 5.665871 7.187944 2.450311 5.850838 5.285211 2.448440 6.766334 7.081845 8.034575 7.965162 1.413418 6.955696 6.438086 1.414600 7.740989 7.980172 0.000000 6.083248 4.768681 5.825098 5.713005 2.857811 5.732584 5.963423 5.424244 2.451256 6.685503 7.101166 2.450508 5.975425 7.286910 5.107134 6.605329 1.414705 7.683218 8.041914 1.413598 7.073501 7.830105 0.000000 7.635849 4.777284 5.624449 5.685946 5.742776 2.858848 5.729932 6.495086 7.155323 2.450445 6.012571 5.422645 2.451156 5.736437 6.305931 7.458023 8.091645 1.413561 7.041787 6.608106 1.414322 7.706402 7.859389 0.000000 5.118603 5.224402 3.831707 6.809220 5.934963 5.160163 2.463886 8.047869 6.650206 6.336389 7.036380 6.279836 4.430036 1.412553 2.827052 9.260216 7.548981 6.829087 8.392368 7.228531 5.105977 9.415585 7.813197 6.294527 0.000000 4.785537 4.797314 3.850165 6.578604 4.673633 5.179598 2.459532 7.520140 5.142350 6.579597 7.249419 4.843005 4.508858 2.820369 1.410221 8.859150 5.697798 7.287193 8.628301 5.433508 5.486681 9.354355 5.833387 6.822632 2.445771 0.000000 5.464697 5.532735 4.352628 7.277291 5.778523 5.597749 2.848141 8.372337 6.384292 6.904354 7.741377 5.942505 4.755800 2.448088 2.451938 9.671690 7.051491 7.431215 9.127988 6.658210 5.488821 10.011494 7.179181 6.817621 1.413718 1.416067 0.000000 2.538709 2.515058 1.104590 3.231068 4.133332 3.243397 2.149522 4.607386 4.770885 4.072065 3.117138 5.156380 3.814760 2.586779 3.461731 5.578380 6.125878 5.146289 4.423634 6.433101 4.943275 5.507063 6.848708 5.518401 3.997908 4.608940 4.827720 0.000000 4.901620 3.028743 4.664270 2.184070 2.855673 4.200204 5.826212 1.096677 2.958390 4.387498 3.437006 3.671707 5.412946 7.032721 6.039610 2.171672 3.834506 5.674006 3.918790 4.406931 6.500239 3.438013 4.481793 6.615202 8.191612 7.355712 8.336586 5.127820 0.000000 3.040885 3.034263 3.588075 3.371948 2.188582 4.854126 4.370899 3.369482 1.096156 5.779317 4.487438 3.440394 5.620122 5.768875 4.169511 4.464933 2.169290 7.126858 5.359669 3.918972 6.997666 5.353083 3.437767 7.658278 6.750489 5.443233 6.617763 4.469219 2.991089 0.000000 5.854821 3.015495 4.407199 2.748253 4.348134 2.184837 5.386760 3.387768 5.461253 1.096447 3.002664 4.717582 3.439348 5.936173 6.167712 4.108679 6.618219 2.171208 3.798597 6.017963 3.917754 4.289028 6.860527 3.437788 7.074640 7.271702 7.677106 4.234659 3.832872 5.640241 0.000000 3.729377 3.034365 3.064440 2.190505 4.815389 3.656187 4.442837 3.440549 5.392935 3.677141 1.097724 5.900650 4.815868 4.919241 5.599432 3.917028 6.795206 4.826287 2.164911 7.205765 5.741067 3.433862 7.594531 5.749530 6.319068 6.859542 7.171555 2.402000 4.356381 4.967180 3.214357 0.000000 5.815451 3.028996 4.433117 4.452580 2.185037 2.809706 4.523464 4.729799 3.440034 3.721779 5.670787 1.096213 2.805713 5.508145 4.191768 6.075810 3.917842 4.444617 6.835560 2.170421 3.710805 7.011048 3.437216 4.444460 6.094859 4.940849 5.849309 5.179783 4.160842 4.355546 4.271426 5.905237 0.000000 5.262616 3.064351 3.324034 4.853305 3.549525 2.191706 2.826793 5.813085 4.818984 3.442283 5.557469 3.376721 1.096469 3.212222 2.969016 7.137668 5.693307 3.918824 6.930093 4.539493 2.166188 7.624376 5.580879 3.435584 3.660312 3.452671 3.771005 3.784961 5.720877 5.355242 4.357995 5.255292 2.762856 0.000000 4.141542 4.273768 2.720912 5.430221 5.601533 4.268186 2.179885 6.804891 6.365059 5.187474 5.306303 6.272083 4.054875 1.096755 3.439959 7.838657 7.554433 5.810504 6.575276 7.479311 4.823148 7.743525 8.052803 5.653756 2.176568 3.917112 3.440379 2.310159 7.210494 6.245742 5.721108 4.430384 6.082120 3.745223 0.000000 3.371008 3.274733 2.777115 4.907948 2.768029 4.315731 2.180202 5.639684 2.998092 5.705287 5.801495 3.315371 4.210407 3.438171 1.094659 6.974685 3.683000 6.730673 7.104854 3.949945 5.518376 7.618413 4.110660 6.656263 3.921618 2.175005 3.442944 3.839467 5.384461 3.280857 6.150342 5.689368 3.795556 3.380756 4.345212 0.000000 6.314220 5.086432 6.453062 3.456878 5.317375 6.100642 7.825861 2.177450 5.211897 5.837936 3.915523 6.149477 7.465393 8.914473 8.258428 1.096046 5.966126 7.002991 3.439537 6.798879 8.409129 2.180015 6.722398 8.211710 10.201208 9.631713 10.526892 6.610931 2.493790 4.909307 4.920320 5.013075 6.555936 7.935178 8.867819 7.661043 0.000000 5.269672 5.088198 5.782653 5.595197 3.458180 6.602191 6.157552 5.204102 2.175564 7.555982 6.844707 3.917727 7.108997 7.566799 5.430050 6.174870 1.095981 8.774515 7.610841 3.439426 8.392103 7.320549 2.181452 9.151212 8.249820 6.344099 7.719842 6.782184 4.407900 2.489436 7.510245 7.401978 5.013811 6.696949 8.257368 4.340591 6.241566 0.000000 7.994687 5.084092 6.229968 5.227188 6.250788 3.458787 6.815429 5.818713 7.548343 2.177248 5.315458 6.168712 3.918627 6.980537 7.572823 6.426381 8.571608 1.096096 5.975452 7.383789 3.439157 6.501803 8.504106 2.180325 7.837953 8.373700 8.496505 5.948246 6.126518 7.903621 2.493009 5.251531 5.351413 5.014919 6.691917 7.763385 7.115801 9.563980 0.000000 5.448458 5.084729 5.405880 3.458386 6.573457 5.736808 6.852721 3.918128 6.883304 5.324673 2.176828 7.683665 7.040891 7.358253 7.934891 3.439405 8.180259 6.336728 1.095961 8.864506 7.834778 2.181228 9.089318 7.531536 8.763962 9.250880 9.624190 4.811804 5.014742 6.302682 4.456944 2.484782 7.774294 7.601402 6.800032 7.870221 4.348281 8.611253 6.381018 0.000000 7.233369 5.087207 6.342453 6.307024 3.457795 5.288701 6.267699 6.173574 3.918965 6.132445 7.673898 2.177128 5.184733 7.371329 5.447680 7.424187 3.439643 6.785128 8.714276 1.096077 5.942049 8.608162 2.180468 6.703695 7.724050 5.919397 7.073392 7.271114 5.273276 5.015033 6.549339 8.062837 2.491772 4.883794 8.135838 4.741478 7.605434 4.348783 7.598252 9.740903 0.000000 7.565606 5.106822 5.512263 6.573821 5.718371 3.458631 5.040343 7.485831 7.091193 3.917400 7.071384 5.211337 2.175733 4.879917 5.302192 8.671566 7.873714 3.439155 8.315720 6.234545 1.096037 9.046149 7.505541 2.181239 4.981921 5.402445 5.246076 5.632025 7.446022 7.695776 5.013785 6.690581 4.242996 2.484227 5.106421 5.817702 9.444897 8.933429 4.348452 8.858679 6.218334 0.000000 6.543744 5.861435 6.748238 3.952624 6.779472 6.710412 8.244108 3.444562 6.827506 6.227719 3.442505 7.796564 8.129961 9.058076 9.037849 2.181427 7.864419 7.293661 2.181913 8.718163 8.973833 1.096071 8.754190 8.610402 10.450061 10.430363 11.076535 6.502654 4.342518 6.292970 5.187467 4.336686 8.046896 8.702944 8.716809 8.682450 2.514616 8.151674 7.237525 2.515199 9.571267 10.050467 0.000000 7.033092 5.864825 6.877351 6.761549 3.953962 6.782172 6.939916 6.375415 3.445074 7.710011 8.154061 3.444797 6.955195 8.244879 5.977458 7.478833 2.182452 8.653881 9.045618 2.181653 7.988311 8.750984 1.096151 8.783401 8.676211 6.559653 7.926381 7.916719 5.385281 4.341418 7.887072 8.674146 4.341570 6.526225 9.056171 4.976901 7.484679 2.516111 9.455716 10.102894 2.515256 8.350449 9.630312 0.000000 8.697232 5.873422 6.668247 6.732553 6.794024 3.954999 6.693675 7.505476 8.212812 3.444731 6.993594 6.377030 3.445072 6.568445 7.250217 8.406018 9.101518 2.181609 7.952354 7.485607 2.182186 8.613169 8.785956 1.096151 6.995321 7.644795 7.524570 6.513689 7.623212 8.742923 4.342270 6.703708 5.351429 4.338420 6.447257 7.647684 9.129900 10.172502 2.515017 8.377828 7.468974 2.516010 9.467636 9.666023 0.000000 5.981990 6.116959 4.701194 7.619819 6.959328 5.863678 3.453048 8.913572 7.717644 6.913461 7.706762 7.274529 5.068772 2.175972 3.922705 10.078574 8.638397 7.249253 9.024722 8.248483 5.513926 10.131523 8.883177 6.623554 1.095668 3.441063 2.180560 4.668366 9.123480 7.795139 7.679566 6.891683 7.003501 4.413962 2.502186 5.017252 11.054529 9.343503 8.203837 9.294412 8.695738 5.278941 11.139220 9.743021 7.200001 0.000000 5.471604 5.462646 4.730162 7.253830 4.967083 5.897083 3.449020 8.055920 5.289252 7.309370 8.053157 4.953185 5.193492 3.916036 2.172244 9.419121 5.572193 8.006063 9.415035 5.258791 6.132077 10.033406 5.558870 7.498477 3.439657 1.095700 2.181020 5.582808 7.757787 5.696681 8.003420 7.758971 5.141732 4.108072 5.012767 2.499797 10.108877 6.154536 9.099500 10.101532 5.645109 5.971083 11.109594 6.133229 8.293751 4.348550 0.000000 6.503501 6.581617 5.448343 8.354039 6.721006 6.539146 3.943897 9.430160 7.307076 7.821670 8.827590 6.751706 5.569599 3.442012 3.444459 10.743976 7.854757 8.236103 10.216214 7.345019 6.134008 11.101324 7.874001 7.488731 2.181139 2.183354 1.095758 5.900947 9.354089 7.589705 8.648086 8.243380 6.620774 4.577147 4.346275 4.347436 11.584856 8.499406 9.297676 10.701545 7.647898 5.716776 12.168374 8.531028 8.094470 2.515013 2.514937 0.000000 0.1615550 0.1369849 0.1227547 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= 305 306 306 306 306 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 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= 21528 NPrTT= 108030 LenC2= 19002 LenP2D= 58129. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 321 RedAO= T EigKep= 8.90D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 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= 304 305 305 306 306 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1266.20589343754 -1266.35752709843 -0.151633660890 -1266.61894097822 -0.261413879787 -1266.61109901835 0.007841959867 -1266.63367064071 -0.022571622351 -1266.63584292637 -0.002172285667 -1266.63592339644 -0.000080470064 -1266.63593650424 -0.000013107800 -1266.63593796741 -0.000001463176 -1266.63593801741 -0.000000049995 -1266.63593803042 -0.000000013013 -1266.63593803309 -0.000000002674 -1266.63593803312 -0.000000000022 -1266.63593803309 0.000000000030 -1266.63593803 14 1.252806177919e+03 -7.828109162398e+03 2.870916689473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 331621 IEndB= 331621 NGot= 402653184 MDV= 402441566 LenX= 402441566 LenY= 402338084 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. -7.75853426e-03 4.40444664e-01 -7.79717465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003083204 -0.014619518 0.015998359 0.003231544 0.000494076 0.001969489 0.004311945 0.019703964 0.005325774 -0.006583444 -0.002082180 -0.002989688 0.001550699 0.004169406 0.003410777 -0.000813649 -0.005213579 0.002865835 0.002592554 0.003266828 0.005048660 0.002017532 -0.003168275 -0.007828953 0.004167202 -0.006351794 0.008003479 0.010726080 0.001221531 0.001832373 -0.002252745 0.004945670 0.006452294 -0.003060946 0.006943426 -0.006654196 -0.010969209 -0.002649382 -0.001725918 0.002409177 0.003231754 0.003250849 0.003436104 -0.008183375 -0.003269987 0.006017557 -0.004043949 -0.006556795 0.001344017 -0.008303587 0.004514394 0.008432103 0.003924970 -0.000637236 0.000853005 0.003876380 0.009003306 -0.002947369 0.002505864 -0.008365650 -0.008435874 0.002793362 -0.003305055 0.009886304 -0.001382988 0.002736398 -0.002888350 -0.008545555 -0.005775780 -0.001184406 0.008992515 -0.005465073 -0.005218469 0.009718401 0.000590021 -0.003965775 -0.008462361 -0.003907968 -0.009785589 0.001260310 -0.002914041 -0.004981709 -0.008826432 -0.005782278 -0.001870031 -0.000595435 -0.001277132 0.000727780 0.001079812 0.000337043 0.000710118 -0.001758239 0.001243310 -0.002500072 0.001040023 0.001515237 0.000597089 0.002374504 0.000232691 0.000058712 -0.000386926 -0.000264779 0.003314541 0.003435105 0.002330098 0.000685066 -0.000744799 0.000743081 0.003633644 -0.002335841 -0.003406352 0.000805734 -0.004942439 0.002146985 0.004571787 0.002908088 -0.000829195 0.001409339 0.001686637 0.004961158 -0.001904971 0.000761944 -0.005212951 -0.004887414 0.001492682 -0.001915241 0.004943869 -0.000693496 0.001674488 -0.001192073 -0.004256434 -0.003023197 -0.000219416 0.004523721 -0.002779563 -0.002344063 0.004259498 0.000707427 -0.002076240 -0.003610250 -0.001709659 -0.005434891 0.000546366 -0.001296840 0.019703964 0.004984574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.64872063820 -1266.64874371073 -0.000023072532 -1266.64874362183 0.000000088899 -1266.64874380961 -0.000000187779 -1266.64874383429 -0.000000024676 -1266.64874383590 -0.000000001613 -1266.64874383591 -0.000000000012 -1266.64874383590 0.000000000010 -1266.64874384 8 1.251481664710e+03 -7.731379160061e+03 2.823236738929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 331621 IEndB= 331621 NGot= 402653184 MDV= 402441566 LenX= 402441566 LenY= 402338084 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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0.621725 0.625243 0.633054 0.636909 0.643472 0.652211 0.657119 0.662420 0.669009 0.693539 0.696297 0.704617 0.714307 0.729280 0.732259 0.735527 0.745209 0.753174 0.785767 0.799282 0.833196 0.838762 0.876681 0.884719 0.905369 0.906492 0.907805 0.915021 0.918627 0.929003 0.930466 0.937567 0.952529 0.963102 0.984078 0.990220 1.009742 1.015999 1.025129 1.030695 1.044809 1.053438 1.056903 1.064486 1.080796 1.110929 1.125171 1.133291 1.138509 1.140979 1.184708 1.191072 1.203965 1.213414 1.245347 1.277647 1.297860 1.304873 1.319097 1.359731 1.367421 1.388415 1.405091 1.495202 1.509423 1.513556 1.532756 5.088232 5.185611 5.216699 5.700934 7.132875 22.326175 22.355556 22.356498 22.366062 22.527521 22.546840 22.549458 22.552066 22.553275 22.562760 22.565519 22.583018 22.620545 22.656646 22.657439 22.664965 22.667905 22.681593 22.685912 22.687661 22.698183 22.774029 22.783008 22.783660 22.788456 143.099597 92.155123 15.957822 15.955222 15.956051 15.954599 15.956027 15.955995 15.955709 15.955972 15.955983 15.954701 15.955614 15.955603 15.955291 15.954954 15.955741 15.954146 15.954751 15.955711 15.954667 15.955001 15.955669 15.955022 15.955028 15.955073 15.954897 13.056520 12.092147 12.090619 12.090578 1.443780 1.473931 1.486050 1.487229 0.969111 1.244414 1.574617 1.604336 1.595360 1.597765 1.614179 1.636068 1.635983 1.431156 1.482457 1.448223 1.440135 1.446030 1.472943 1.500032 1.498120 1.442339 1.109611 0.976170 0.974222 1.016622 1.344721 1.307982 1.332944 1.340835 1.344131 1.335499 1.352221 1.369633 1.273212 1.206313 1.212018 1.180551 1.171326 1.194090 1.129500 1.276308 1.176273 1.199314 0.996444 0.974209 0.994893 1.161392 1.343690 1.331867 1.347048 1.348597 1.353032 1.278944 1.515239 1.516084 0.891079 1.039178 1.047525 1.127171 1.145329 1.150436 1.133124 1.149244 1.015290 1.163023 1.309733 1.328574 1.356625 1.370409 1.357812 1.379162 1.401250 1.424622 1.462644 0.543235 0.623146 0.599361 1.271911 1.362020 1.179240 1.496044 1.429713 1.391593 1.477864 1.386573 1.304776 1.408927 1.283110 1.179122 1.270392 1.161202 1.145729 1.156005 1.226165 1.178379 1.346646 1.227313 1.495673 1.326142 1.414670 1.316474 1.315709 1.304923 1.391620 1.349509 1.310586 1.257809 1.075337 1.013702 1.033344 0.934188 0.966640 1.014156 1.050903 1.091633 1.218745 1.202500 1.280368 1.365694 1.353649 1.307069 1.286378 1.339035 1.314607 1.463105 1.375031 1.362744 1.307152 1.451772 1.409282 1.399958 1.471130 1.404142 1.566713 1.618804 1.552621 1.654901 1.636462 1.463139 1.752237 1.603614 1.687721 1.740028 1.653877 1.827788 1.719274 1.595140 2.070303 1.561908 1.616649 1.564780 1.718530 1.645511 1.709327 1.593766 1.615591 1.757213 1.994851 1.971446 1.796783 1.725984 1.911528 1.944675 2.107685 2.061665 2.182314 2.091488 1.883913 2.085470 2.155249 1.801973 2.075438 1.974426 1.957417 1.837417 1.899778 1.941570 2.046233 1.988749 2.010625 1.997674 1.727219 1.911270 2.046120 2.158430 1.927106 1.977592 2.416729 2.167947 2.665650 2.552153 2.422380 2.010129 2.984784 2.419343 2.385274 2.382628 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-0.02210 -0.00558 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.21537 0.76654 1.35352 1.11065 1.17447 0.54838 0.35181 0.41492 0.03330 0.03173 0.02706 0.74955 1.22053 0.89705 1.08257 0.81678 0.24424 1.97378 1.97466 1.97363 0.01009 0.00958 0.01043 0.44764 0.45962 0.43933 0.11396 0.08093 0.08268 1.17452 0.81388 0.69632 1.04833 0.91300 0.77627 0.85736 0.18628 0.30161 0.28286 1.17439 0.81395 0.72870 0.64532 0.92348 0.82601 0.84771 0.11625 0.07175 0.03054 1.17439 0.81395 0.72703 0.65531 0.76763 0.92370 0.90464 0.25419 -0.00270 -0.03315 1.17440 0.81395 0.72825 0.63885 0.89816 0.89425 0.80013 -0.11718 0.12578 0.19965 1.17440 0.81393 0.75505 0.37948 0.87773 0.88832 0.81672 -0.22316 -0.14246 0.04753 1.17442 0.81400 0.75476 0.56093 0.90059 0.83559 0.86397 -0.02861 0.20000 0.23192 1.17441 0.81397 0.75341 0.57222 0.75768 0.90946 0.93386 0.22767 -0.02126 0.20031 1.17442 0.81400 0.75523 0.56408 0.93505 0.87147 0.79175 0.20121 0.04030 0.17731 1.17441 0.81398 0.75350 0.55690 0.91049 0.84006 0.85142 0.03259 0.21900 0.12616 1.17442 0.81400 0.75483 0.56113 0.75229 0.94473 0.90230 0.21497 0.15843 0.02397 1.17441 0.81395 0.75382 0.56524 0.93065 0.88123 0.78978 0.18368 0.06646 0.15818 1.17441 0.81401 0.75453 0.55555 0.91018 0.88573 0.80900 0.11868 0.17390 0.22477 1.17439 0.81396 0.75389 0.56320 0.91319 0.90093 0.79614 0.03484 0.19567 0.18009 1.17442 0.81412 0.75455 0.52910 0.91163 0.83947 0.85187 0.08447 0.18353 0.09782 1.17442 0.81411 0.75430 0.53277 0.76392 0.93685 0.90264 0.22499 0.15597 -0.00829 1.17442 0.81412 0.75461 0.52749 0.92413 0.88203 0.79656 0.08215 0.10718 0.17576 1.17442 0.81411 0.75412 0.53332 0.90225 0.83861 0.86292 0.01712 0.15997 0.19523 1.17442 0.81412 0.75430 0.52929 0.76638 0.91307 0.92390 0.24499 -0.04182 0.16443 1.17442 0.81410 0.75402 0.53255 0.92680 0.87678 0.79978 0.10504 0.06631 0.20592 1.17443 0.81414 0.75624 0.54206 0.92229 0.82700 0.84906 0.14051 0.10978 0.09778 1.17443 0.81414 0.75614 0.54419 0.75909 0.92948 0.90925 0.22934 0.06872 0.04832 1.17443 0.81414 0.75618 0.54289 0.90820 0.89177 0.79826 -0.02701 0.16385 0.21201 1.17442 0.81414 0.75562 0.52328 0.90598 0.89366 0.80467 0.03181 0.14575 0.17502 1.17442 0.81412 0.75529 0.53175 0.91025 0.88658 0.80790 0.03929 0.10180 0.22214 1.17443 0.81416 0.75594 0.53904 0.92688 0.87285 0.79904 0.14952 0.03687 0.17064 0.50968 0.18198 0.51571 0.23342 0.51472 0.22540 0.51536 0.22965 0.51847 0.26486 0.51593 0.22897 0.51664 0.22418 0.51588 0.25272 0.51338 0.21763 0.51602 0.25553 0.51587 0.25208 0.51596 0.25543 0.51608 0.25533 0.51593 0.25587 0.51614 0.25237 0.51590 0.25497 0.51585 0.25474 0.51597 0.25460 0.51569 0.25587 0.51558 0.25321 0.51562 0.25418 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 Br Si C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.027751 1.412955 -1.050426 -0.178093 -0.185005 -0.156246 0.612437 -0.307585 -0.321740 -0.324817 -0.278510 -0.301071 -0.317383 -0.420771 -0.326308 -0.240985 -0.251678 -0.238437 -0.252075 -0.243077 -0.255721 -0.233298 -0.233091 -0.234724 -0.224355 -0.243535 -0.239357 0.308337 0.250875 0.259886 0.254991 0.216670 0.255106 0.259180 0.231397 0.268988 0.228455 0.232051 0.228602 0.228596 0.228203 0.231492 0.229130 0.229412 0.229429 0.228443 0.231210 0.230195 0.00000 -8.61374724e-02 5.86641282e-01 -8.64543128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2189 1.4911 -2.1974 2.6646 -156.8840 -159.8632 -175.6335 -3.0345 8.0211 8.4647 7.2429 4.2637 -11.5066 -3.0345 8.0211 8.4647 0.4722 30.7019 -123.9042 -5.6771 33.3502 -15.9703 8.7324 40.1189 -61.7819 -11.2004 -5692.9034 -4047.7215 -3521.3096 -1.4128 25.6781 192.9296 37.9259 -16.8994 207.2728 -1745.0534 -1652.1805 -1182.3769 86.4636 -57.5000 82.3500 0 -1266.6487438 7.806E-9 7.57E-6 5.3849083,3.1699721,-8.5548804,-2.2561038,5.9635164,6.2932864 C01 [X(C25H21Br1Si1)] -0.0861375 0.5866413 -0.8645431 @ -0.000000857 -0.000000313 0.000006773 0.000006396 0.000000912 0.000036030 -0.000005364 0.000009400 -0.000004520 0.000001504 0.000004767 0.000000937 -0.000019698 -0.000000258 -0.000019270 0.000026536 0.000012357 -0.000009193 0.000000084 -0.000027393 -0.000022956 0.000004817 -0.000002665 -0.000004864 -0.000002249 -0.000010930 0.000002927 -0.000000293 -0.000003060 -0.000006464 0.000002808 0.000010514 -0.000000862 0.000016603 -0.000002959 -0.000001691 -0.000012521 0.000001929 -0.000010095 -0.000013175 0.000012190 0.000007791 0.000013659 0.000013283 0.000001467 -0.000002440 -0.000000160 0.000002701 -0.000000687 0.000005976 0.000007144 -0.000003113 0.000001026 -0.000001983 -0.000004168 -0.000005154 -0.000000852 0.000000563 -0.000011166 0.000004911 0.000004734 -0.000008434 0.000001772 -0.000004747 -0.000000317 0.000006741 0.000001333 -0.000000031 -0.000003880 0.000008227 -0.000002078 -0.000001989 0.000009787 0.000010957 0.000001173 -0.000013906 0.000014648 0.000001737 0.000001881 -0.000012221 -0.000009925 -0.000000366 0.000002800 -0.000004045 -0.000005932 -0.000000414 0.000006845 -0.000008142 -0.000001011 0.000005500 -0.000001073 -0.000004856 0.000005094 -0.000001910 -0.000004457 0.000000647 -0.000002397 -0.000000274 0.000002547 0.000002023 -0.000001918 0.000000576 0.000000001 0.000002136 -0.000000694 -0.000005222 0.000001058 0.000001211 -0.000000311 -0.000002712 0.000005003 -0.000002183 -0.000001366 0.000004638 0.000004430 -0.000003415 -0.000000608 -0.000000795 -0.000001506 0.000003156 0.000000424 0.000000734 0.000001027 0.000002360 0.000000359 -0.000003778 -0.000000003 0.000000405 0.000001601 -0.000002141 -0.000002140 0.000004349 0.000004100 -0.000002737 -0.000004685 0.000000841 0.000004014 -0.000004561 0.000000681 0.000000619 -0.000002372 -0.000000101 0.000003859 -0.000005012 408.25699999999966 AuxInfo=1/0/N:27,22,23,24,25,26,16,19,17,20,18,21,14,15,8,11,9,12,10,13,7,4,5,6,3,1,2/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/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/rA:48BrSiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s13;s16s19;s17s20;s18s21;s14;s15;s25s26;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000224226 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C25H21BrSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.25699999999966 0 1 AuxInfo=1/0/N:27,22,23,24,25,26,16,19,17,20,18,21,14,15,8,11,9,12,10,13,7,4,5,6,3,1,2/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/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/rA:48BrSiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s13;s16s19;s17s20;s18s21;s14;s15;s25s26;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5002.inp" -scrdir="/scratch/" chk=000224226-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 000224226 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 79 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000060 0.104969 0.024988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.213273e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2390.0120396164 321 739 321 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 408.25699999999966 AuxInfo=1/0/N:27,22,23,24,25,26,16,19,17,20,18,21,14,15,8,11,9,12,10,13,7,4,5,6,3,1,2/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/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/rA:48BrSiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s13;s16s19;s17s20;s18s21;s14;s15;s25s26;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292543 0.000000 2.084444 1.952810 0.000000 3.672256 1.909371 3.126795 0.000000 3.977019 1.910951 3.221326 3.137296 0.000000 4.939084 1.918552 3.077609 3.120781 3.149235 0.000000 2.958765 2.971026 1.505121 4.522601 3.741613 3.592477 0.000000 4.572716 2.909455 4.360136 1.421401 3.386990 4.074670 5.690779 0.000000 3.783466 2.912895 3.804288 3.635626 1.424930 4.486051 4.373721 3.587043 0.000000 5.906605 2.907450 4.176576 3.317260 4.189371 1.422985 4.882893 4.107807 5.468337 0.000000 3.902563 2.908386 3.473293 1.422594 4.456051 3.765338 4.939399 2.438115 4.921595 3.693070 0.000000 5.297896 2.910431 4.272323 4.240689 1.422338 3.368629 4.455459 4.368518 2.441371 4.355202 5.566743 0.000000 5.582668 2.931206 3.568479 4.464892 3.737962 1.424772 3.471399 5.415537 5.113227 2.440807 5.085950 3.583657 0.000000 3.959201 4.059625 2.526200 5.498418 5.058792 4.183688 1.420941 6.786306 5.784890 5.325688 5.645843 5.636207 3.795453 0.000000 3.527682 3.494250 2.560296 5.212185 3.495239 4.205000 1.422338 6.152980 3.963649 5.609854 5.911860 3.970915 3.882694 2.445601 0.000000 5.468320 4.235106 5.504460 2.468521 4.782361 5.264051 6.919420 1.414201 4.826272 5.029146 2.819492 5.733150 6.657695 7.943085 7.473610 0.000000 4.980710 4.237446 5.112556 4.953068 2.469917 5.612971 5.458947 4.668464 1.413209 6.585609 6.275488 2.821765 6.076135 6.860710 4.750980 5.798081 0.000000 7.190652 4.237680 5.333850 4.712516 5.384690 2.470627 5.809368 5.436256 6.731250 1.414145 4.953420 5.285526 2.822549 6.002974 6.515016 6.254406 7.759482 0.000000 4.918178 4.233930 4.829283 2.469736 5.591821 5.028188 6.312894 2.822187 5.887528 4.696968 1.412475 6.693084 6.391838 6.989980 7.274277 2.444354 7.157664 5.840093 0.000000 6.213065 4.236882 5.472564 5.413008 2.469655 4.767456 5.528171 5.291822 2.822918 5.694189 6.793719 1.414175 4.860198 6.739228 4.761207 6.571127 2.444159 6.543547 7.833712 0.000000 6.925411 4.253105 4.870367 5.580335 5.040716 2.470593 4.682814 6.481930 6.445405 2.821385 6.063463 4.669642 1.413457 4.695209 5.100951 7.626638 7.331443 2.443728 7.273835 5.831802 0.000000 5.618943 4.765397 5.700658 2.856558 5.728601 5.665872 7.187944 2.450311 5.850838 5.285212 2.448440 6.766334 7.081846 8.034576 7.965163 1.413418 6.955696 6.438087 1.414600 7.740989 7.980172 0.000000 6.083248 4.768681 5.825097 5.713004 2.857811 5.732584 5.963423 5.424244 2.451256 6.685503 7.101166 2.450508 5.975425 7.286909 5.107134 6.605329 1.414704 7.683217 8.041913 1.413598 7.073501 7.830105 0.000000 7.635850 4.777284 5.624449 5.685947 5.742775 2.858848 5.729932 6.495087 7.155323 2.450444 6.012571 5.422644 2.451157 5.736437 6.305931 7.458023 8.091645 1.413561 7.041786 6.608106 1.414322 7.706402 7.859389 0.000000 5.118603 5.224402 3.831707 6.809221 5.934962 5.160163 2.463885 8.047870 6.650206 6.336389 7.036380 6.279836 4.430036 1.412554 2.827052 9.260217 7.548980 6.829086 8.392368 7.228530 5.105977 9.415585 7.813196 6.294528 0.000000 4.785536 4.797313 3.850164 6.578604 4.673632 5.179598 2.459531 7.520140 5.142349 6.579597 7.249419 4.843004 4.508858 2.820369 1.410221 8.859150 5.697797 7.287192 8.628300 5.433507 5.486681 9.354355 5.833386 6.822632 2.445770 0.000000 5.464697 5.532734 4.352627 7.277291 5.778522 5.597748 2.848141 8.372337 6.384292 6.904353 7.741377 5.942505 4.755799 2.448087 2.451938 9.671689 7.051490 7.431214 9.127988 6.658210 5.488821 10.011494 7.179181 6.817621 1.413716 1.416067 0.000000 2.538710 2.515058 1.104590 3.231069 4.133333 3.243398 2.149522 4.607386 4.770884 4.072066 3.117138 5.156380 3.814761 2.586779 3.461731 5.578380 6.125878 5.146289 4.423634 6.433102 4.943276 5.507063 6.848708 5.518402 3.997908 4.608939 4.827720 0.000000 4.901620 3.028742 4.664270 2.184069 2.855673 4.200204 5.826211 1.096677 2.958389 4.387498 3.437007 3.671707 5.412946 7.032721 6.039610 2.171672 3.834506 5.674007 3.918790 4.406932 6.500239 3.438013 4.481793 6.615202 8.191611 7.355711 8.336585 5.127820 0.000000 3.040885 3.034263 3.588075 3.371948 2.188583 4.854127 4.370899 3.369482 1.096156 5.779317 4.487438 3.440394 5.620122 5.768875 4.169511 4.464933 2.169290 7.126858 5.359668 3.918973 6.997666 5.353083 3.437767 7.658278 6.750489 5.443232 6.617763 4.469219 2.991089 0.000000 5.854822 3.015495 4.407199 2.748253 4.348134 2.184836 5.386760 3.387768 5.461252 1.096447 3.002664 4.717581 3.439348 5.936173 6.167712 4.108678 6.618218 2.171208 3.798597 6.017963 3.917753 4.289029 6.860526 3.437788 7.074640 7.271701 7.677105 4.234659 3.832871 5.640240 0.000000 3.729378 3.034365 3.064440 2.190506 4.815389 3.656187 4.442837 3.440549 5.392935 3.677142 1.097724 5.900650 4.815869 4.919241 5.599432 3.917028 6.795206 4.826288 2.164911 7.205766 5.741067 3.433862 7.594531 5.749530 6.319068 6.859542 7.171555 2.402000 4.356381 4.967180 3.214357 0.000000 5.815451 3.028995 4.433117 4.452580 2.185036 2.809707 4.523464 4.729799 3.440034 3.721779 5.670787 1.096212 2.805713 5.508145 4.191768 6.075809 3.917841 4.444617 6.835559 2.170420 3.710805 7.011048 3.437215 4.444460 6.094859 4.940849 5.849309 5.179783 4.160842 4.355546 4.271425 5.905237 0.000000 5.262616 3.064351 3.324034 4.853305 3.549524 2.191707 2.826793 5.813085 4.818984 3.442283 5.557469 3.376721 1.096469 3.212222 2.969016 7.137668 5.693306 3.918823 6.930093 4.539493 2.166189 7.624376 5.580878 3.435585 3.660312 3.452670 3.771004 3.784961 5.720876 5.355242 4.357994 5.255293 2.762856 0.000000 4.141542 4.273768 2.720912 5.430222 5.601533 4.268186 2.179885 6.804891 6.365059 5.187474 5.306303 6.272083 4.054875 1.096755 3.439960 7.838657 7.554433 5.810504 6.575275 7.479311 4.823148 7.743525 8.052803 5.653756 2.176568 3.917112 3.440378 2.310158 7.210493 6.245741 5.721107 4.430384 6.082120 3.745223 0.000000 3.371008 3.274733 2.777115 4.907948 2.768028 4.315732 2.180202 5.639684 2.998091 5.705287 5.801495 3.315371 4.210407 3.438171 1.094659 6.974685 3.682999 6.730673 7.104854 3.949945 5.518376 7.618413 4.110659 6.656264 3.921618 2.175005 3.442945 3.839467 5.384460 3.280856 6.150341 5.689368 3.795556 3.380756 4.345212 0.000000 6.314220 5.086431 6.453062 3.456877 5.317375 6.100642 7.825861 2.177449 5.211897 5.837936 3.915522 6.149477 7.465393 8.914472 8.258428 1.096046 5.966126 7.002991 3.439536 6.798879 8.409129 2.180015 6.722398 8.211710 10.201208 9.631712 10.526891 6.610931 2.493790 4.909307 4.920320 5.013074 6.555935 7.935178 8.867818 7.661043 0.000000 5.269672 5.088198 5.782652 5.595196 3.458180 6.602192 6.157552 5.204102 2.175565 7.555982 6.844707 3.917728 7.108997 7.566798 5.430050 6.174870 1.095982 8.774515 7.610841 3.439426 8.392103 7.320549 2.181452 9.151212 8.249820 6.344099 7.719842 6.782183 4.407899 2.489436 7.510245 7.401977 5.013811 6.696949 8.257368 4.340591 6.241565 0.000000 7.994687 5.084092 6.229969 5.227188 6.250788 3.458786 6.815428 5.818713 7.548343 2.177248 5.315458 6.168711 3.918627 6.980536 7.572823 6.426381 8.571608 1.096096 5.975452 7.383789 3.439156 6.501804 8.504106 2.180325 7.837953 8.373699 8.496504 5.948246 6.126518 7.903621 2.493010 5.251531 5.351413 5.014919 6.691916 7.763384 7.115801 9.563980 0.000000 5.448459 5.084729 5.405880 3.458386 6.573458 5.736808 6.852721 3.918128 6.883304 5.324674 2.176829 7.683665 7.040892 7.358254 7.934891 3.439406 8.180259 6.336729 1.095962 8.864507 7.834777 2.181229 9.089318 7.531536 8.763963 9.250880 9.624190 4.811805 5.014743 6.302682 4.456945 2.484782 7.774294 7.601402 6.800032 7.870221 4.348281 8.611253 6.381018 0.000000 7.233369 5.087207 6.342453 6.307023 3.457795 5.288702 6.267698 6.173574 3.918965 6.132444 7.673897 2.177128 5.184733 7.371328 5.447679 7.424186 3.439642 6.785127 8.714275 1.096077 5.942048 8.608162 2.180468 6.703694 7.724049 5.919396 7.073392 7.271114 5.273276 5.015032 6.549338 8.062837 2.491772 4.883793 8.135838 4.741478 7.605433 4.348783 7.598252 9.740903 0.000000 7.565607 5.106822 5.512263 6.573822 5.718370 3.458631 5.040343 7.485832 7.091193 3.917400 7.071384 5.211337 2.175733 4.879917 5.302192 8.671566 7.873713 3.439155 8.315720 6.234545 1.096037 9.046150 7.505541 2.181240 4.981921 5.402445 5.246076 5.632025 7.446022 7.695776 5.013785 6.690581 4.242996 2.484227 5.106421 5.817702 9.444897 8.933429 4.348451 8.858679 6.218333 0.000000 6.543744 5.861434 6.748238 3.952623 6.779472 6.710411 8.244108 3.444561 6.827505 6.227719 3.442505 7.796564 8.129961 9.058076 9.037848 2.181427 7.864418 7.293661 2.181913 8.718163 8.973832 1.096070 8.754189 8.610402 10.450061 10.430362 11.076534 6.502653 4.342518 6.292970 5.187467 4.336686 8.046896 8.702944 8.716809 8.682450 2.514616 8.151673 7.237525 2.515199 9.571266 10.050467 0.000000 7.033091 5.864824 6.877350 6.761549 3.953961 6.782172 6.939916 6.375416 3.445074 7.710011 8.154061 3.444797 6.955195 8.244878 5.977457 7.478832 2.182451 8.653881 9.045617 2.181652 7.988311 8.750984 1.096151 8.783401 8.676210 6.559653 7.926380 7.916718 5.385281 4.341417 7.887072 8.674146 4.341569 6.526224 9.056171 4.976900 7.484679 2.516111 9.455716 10.102894 2.515256 8.350449 9.630311 0.000000 8.697232 5.873421 6.668247 6.732553 6.794023 3.954999 6.693675 7.505476 8.212811 3.444730 6.993593 6.377029 3.445071 6.568445 7.250217 8.406017 9.101517 2.181608 7.952354 7.485607 2.182185 8.613170 8.785955 1.096151 6.995321 7.644795 7.524569 6.513689 7.623211 8.742923 4.342270 6.703708 5.351429 4.338419 6.447256 7.647684 9.129899 10.172502 2.515017 8.377828 7.468974 2.516009 9.467635 9.666022 0.000000 5.981991 6.116960 4.701195 7.619819 6.959329 5.863678 3.453049 8.913572 7.717644 6.913461 7.706762 7.274529 5.068772 2.175972 3.922706 10.078575 8.638397 7.249253 9.024722 8.248483 5.513927 10.131524 8.883178 6.623554 1.095668 3.441063 2.180560 4.668366 9.123480 7.795139 7.679566 6.891683 7.003501 4.413963 2.502187 5.017253 11.054529 9.343504 8.203837 9.294413 8.695738 5.278941 11.139220 9.743021 7.200001 0.000000 5.471604 5.462646 4.730162 7.253831 4.967082 5.897083 3.449020 8.055920 5.289251 7.309370 8.053157 4.953184 5.193492 3.916036 2.172244 9.419120 5.572192 8.006063 9.415035 5.258791 6.132077 10.033406 5.558869 7.498477 3.439656 1.095700 2.181020 5.582808 7.757786 5.696681 8.003419 7.758971 5.141732 4.108072 5.012767 2.499797 10.108877 6.154535 9.099500 10.101532 5.645109 5.971083 11.109594 6.133228 8.293751 4.348551 0.000000 6.503501 6.581617 5.448343 8.354040 6.721006 6.539146 3.943897 9.430161 7.307076 7.821670 8.827591 6.751706 5.569599 3.442013 3.444460 10.743976 7.854757 8.236103 10.216214 7.345019 6.134009 11.101325 7.874001 7.488732 2.181139 2.183354 1.095759 5.900947 9.354089 7.589705 8.648086 8.243380 6.620774 4.577147 4.346276 4.347436 11.584856 8.499406 9.297676 10.701545 7.647898 5.716777 12.168374 8.531028 8.094470 2.515014 2.514938 0.000000 C25H21BrSi 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 0 408.25699999999966 AuxInfo=1/0/N:27,22,23,24,25,26,16,19,17,20,18,21,14,15,8,11,9,12,10,13,7,4,5,6,3,1,2/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/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/rA:48BrSiCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s4;s5;s6;s4;s5;s6;s7;s7;s8;s9;s10;s11;s12;s13;s16s19;s17s20;s18s21;s14;s15;s25s26;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1615550 0.1369849 0.1227547 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= 21528 NPrTT= 108030 LenC2= 19002 LenP2D= 58129. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 321 RedAO= T EigKep= 8.90D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 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= 305 305 305 306 306 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1266.24921892100 -1266.37863320155 -0.129414280548 -1266.61749478086 -0.238861579312 -1266.61427663872 0.003218142134 -1266.64435806858 -0.030081429859 -1266.64861495972 -0.004256891132 -1266.64875649009 -0.000141530370 -1266.64877722347 -0.000020733384 -1266.64878058632 -0.000003362853 -1266.64878071544 -0.000000129115 -1266.64878073756 -0.000000022124 -1266.64878074225 -0.000000004685 -1266.64878074248 -0.000000000229 -1266.64878074240 0.000000000078 -1266.64878074 14 1.251481679143e+03 -7.731379692250e+03 2.823237192748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 332149 IEndB= 332149 NGot= 939524096 MDV= 939311950 LenX= 939311950 LenY= 939208468 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. 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= 939523291 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= 790000000 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. 146 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 6.68D+02 9.36D+00. AX will form 146 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.28D+02 1.52D+00. 144 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 6.19D-01 6.74D-02. 144 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.67D-04 8.08D-04. 111 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 5.19D-08 2.10D-05. 15 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 6.82D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 3.42D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 707 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.452 28.656 290.225 21.991 -25.358 274.639 628.912 83.572 540.475 59.754 -63.043 528.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11701.400S Sat Dec 2 15:31:58 2017 -65.45643 -9.94686 -9.92630 -9.91272 -9.91247 -9.91204 -9.91125 -9.91092 -9.91034 -9.90919 -9.90895 -9.90880 -9.90853 -9.90814 -9.90806 -9.90788 -9.90780 -9.90760 -9.90755 -9.90727 -9.90707 -9.90686 -9.90617 -9.90379 -9.90270 -9.90138 -5.07720 -3.48796 -3.48737 -3.48733 -0.78637 -0.77558 -0.77281 -0.77200 -0.73550 -0.68839 -0.68255 -0.67918 -0.67573 -0.67509 -0.67357 -0.67009 -0.66908 -0.60927 -0.55665 -0.55067 -0.54594 -0.54476 -0.54097 -0.53556 -0.53493 -0.52561 -0.48481 -0.46518 -0.46176 -0.45923 -0.43324 -0.41919 -0.40842 -0.40395 -0.40278 -0.39958 -0.39877 -0.39742 -0.39284 -0.37949 -0.37621 -0.37415 -0.37339 -0.37187 -0.36092 -0.35079 -0.34733 -0.34087 -0.32731 -0.32518 -0.32389 -0.32018 -0.31200 -0.30418 -0.30111 -0.30073 -0.29976 -0.29199 -0.26804 -0.26598 -0.23945 -0.23614 -0.23265 -0.23055 -0.22813 -0.22734 -0.22638 -0.22478 -0.22091 -0.21427 -0.07954 -0.05758 -0.04872 -0.04736 -0.04501 -0.04055 -0.03745 -0.03439 -0.01725 0.03801 0.05336 0.05812 0.05983 0.06750 0.07067 0.07362 0.09017 0.09180 0.10155 0.10473 0.10983 0.11468 0.12011 0.12293 0.12591 0.12959 0.13219 0.13400 0.13576 0.13816 0.14158 0.14235 0.14358 0.15260 0.15594 0.15952 0.16137 0.16311 0.16907 0.18258 0.18940 0.19161 0.20288 0.21197 0.21745 0.22253 0.22868 0.22995 0.23545 0.24048 0.25182 0.25268 0.25885 0.26179 0.26229 0.26775 0.26931 0.27521 0.27888 0.28574 0.28985 0.29523 0.29851 0.30955 0.31168 0.31576 0.31790 0.32534 0.33184 0.34014 0.34795 0.35167 0.35392 0.35715 0.35862 0.36044 0.36539 0.36602 0.36881 0.37024 0.37225 0.37592 0.37870 0.38229 0.38611 0.38898 0.39593 0.40188 0.40269 0.40716 0.40883 0.41290 0.41483 0.41590 0.42199 0.42615 0.42900 0.43372 0.43492 0.43872 0.44133 0.44418 0.44548 0.44936 0.45342 0.46307 0.47121 0.47862 0.48202 0.49146 0.49800 0.51078 0.51915 0.52254 0.52403 0.53855 0.54851 0.55455 0.56142 0.57360 0.57721 0.58013 0.59921 0.60037 0.61395 0.61609 0.61870 0.62172 0.62525 0.63305 0.63687 0.64348 0.65218 0.65708 0.66242 0.66902 0.69354 0.69625 0.70463 0.71428 0.72927 0.73225 0.73555 0.74519 0.75315 0.78578 0.79927 0.83318 0.83878 0.87669 0.88473 0.90537 0.90651 0.90781 0.91502 0.91863 0.92900 0.93047 0.93756 0.95254 0.96311 0.98408 0.99023 1.00974 1.01600 1.02513 1.03069 1.04478 1.05344 1.05691 1.06451 1.08080 1.11093 1.12518 1.13332 1.13852 1.14099 1.18471 1.19109 1.20397 1.21342 1.24537 1.27766 1.29788 1.30488 1.31910 1.35974 1.36742 1.38842 1.40510 1.49522 1.50942 1.51357 1.53276 5.08825 5.18562 5.21671 5.70094 7.13284 22.32617 22.35556 22.35650 22.36607 22.52752 22.54685 22.54946 22.55207 22.55328 22.56276 22.56552 22.58302 22.62054 22.65665 22.65744 22.66497 22.66791 22.68160 22.68592 22.68767 22.69818 22.77403 22.78301 22.78366 22.78846 143.09960 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 Br Si C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.027706 1.412874 -1.050495 -0.178089 -0.185088 -0.156530 0.612675 -0.307458 -0.321702 -0.324646 -0.278447 -0.300834 -0.317307 -0.420859 -0.326468 -0.240963 -0.251820 -0.238414 -0.252100 -0.243076 -0.255665 -0.233283 -0.233040 -0.234782 -0.224392 -0.243484 -0.239393 0.308359 0.250839 0.259878 0.254949 0.216640 0.254974 0.259137 0.231420 0.269076 0.228451 0.232100 0.228594 0.228582 0.228197 0.231464 0.229126 0.229378 0.229456 0.228469 0.231195 0.230207 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 Br Si 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 -0.027706 1.412874 -0.742137 -0.178089 -0.185088 -0.156530 0.612675 -0.056620 -0.061824 -0.069697 -0.061807 -0.045859 -0.058170 -0.189439 -0.057392 -0.012512 -0.019720 -0.009820 -0.023518 -0.014879 -0.024201 -0.004157 -0.003662 -0.005326 0.004078 -0.012289 -0.009186 0.00000 2.83185311e-01 8.99824651e-01 4.57079421e-01 3.44452476e+02 2.86564481e+01 2.90225255e+02 2.19905949e+01 -2.53580550e+01 2.74638707e+02 -3.9557 0.0004 0.0005 0.0006 4.8439 7.9451 17.9314 22.1057 26.9593 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 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 16.9541 21.9805 26.8642 32.3918 44.2543 47.5870 48.9990 58.8973 62.1636 70.9990 83.7489 121.0709 150.3218 176.0693 194.8754 199.5512 218.4654 224.2475 232.7783 242.2358 245.3384 378.2054 390.3542 392.3911 396.3829 402.2974 435.0631 449.1993 471.9879 483.4268 499.4817 515.5891 566.6703 591.4180 614.9308 615.9417 616.0799 621.0609 657.7801 685.5334 696.6554 701.1994 704.5230 707.0161 707.4471 711.8926 750.0588 751.4662 752.7942 783.3012 832.0192 853.5858 857.9911 863.0698 868.0463 924.9547 930.5194 932.5205 934.8495 979.2389 980.9846 984.4992 987.1005 987.4279 988.2639 988.8330 989.3637 999.2928 999.5135 1000.8652 1001.9941 1022.4932 1023.7947 1024.0522 1027.3422 1075.4972 1076.9352 1078.1342 1081.8032 1094.5196 1099.6077 1104.7870 1113.0506 1172.2112 1173.8772 1174.0075 1174.1490 1188.3245 1194.4016 1201.2098 1201.4536 1203.6026 1231.9564 1311.5488 1315.4050 1316.6867 1333.1079 1363.1596 1364.2913 1366.1614 1382.2970 1417.8614 1420.0464 1421.0683 1439.8899 1470.2926 1472.0071 1472.8326 1479.6576 1574.9064 1576.0088 1578.2164 1586.2512 1595.8857 1596.5791 1598.6763 1606.1004 3042.9538 3108.2659 3118.2079 3119.2488 3119.6276 3121.3891 3123.0409 3125.1871 3130.4092 3130.9865 3134.0207 3135.8910 3142.9657 3143.4838 3144.2796 3145.3966 3156.8136 3160.0319 3160.2022 3160.7986 3168.2785 3.8914 4.7130 6.1627 4.6472 5.3830 5.0919 4.7422 4.3917 4.7615 6.4727 7.4546 8.6529 5.5806 4.6077 5.2616 4.8146 5.2667 5.1358 5.8344 5.0084 4.9772 5.9414 2.7531 2.7839 2.8171 2.8275 5.7977 4.8859 3.9942 4.6196 5.6915 4.7142 5.8462 5.7224 6.4241 6.4485 6.4398 6.2492 5.8079 5.9917 6.4199 1.7637 1.7719 2.0111 2.1810 3.0197 1.7813 1.7162 1.7950 2.1218 4.3034 1.2468 1.2532 1.2463 1.2431 1.3604 1.4160 1.3759 1.3450 1.4019 1.3861 1.4138 6.1994 4.2665 5.8627 1.6318 5.0931 1.3240 1.3188 1.3084 1.3072 3.2874 3.0569 2.9966 2.2106 1.7372 1.6987 1.7260 1.6459 2.4921 2.4848 2.4917 1.2411 1.0703 1.0571 1.0560 1.0571 1.2127 1.1593 1.1651 1.1354 1.1349 2.8873 1.4868 1.4416 1.4738 1.2647 4.1354 4.3128 5.0465 7.5512 2.1433 2.1505 2.1428 2.1989 1.9965 2.0048 2.0090 2.2290 5.4029 5.4731 5.5513 5.8661 5.7559 5.7260 5.8360 5.9587 1.0842 1.0875 1.0846 1.0852 1.0853 1.0863 1.0873 1.0875 1.0875 1.0909 1.0920 1.0923 1.0958 1.0926 1.0961 1.0963 1.0957 1.1016 1.1016 1.1016 1.1004 0.0007 0.0013 0.0026 0.0029 0.0062 0.0068 0.0067 0.0090 0.0108 0.0192 0.0308 0.0747 0.0743 0.0842 0.1177 0.1130 0.1481 0.1522 0.1863 0.1732 0.1765 0.5007 0.2472 0.2526 0.2608 0.2696 0.6466 0.5809 0.5243 0.6361 0.8366 0.7384 1.1061 1.1793 1.4312 1.4414 1.4401 1.4202 1.4806 1.6590 1.8358 0.5109 0.5182 0.5923 0.6431 0.9017 0.5904 0.5710 0.5993 0.7670 1.7552 0.5352 0.5436 0.5470 0.5519 0.6857 0.7224 0.7049 0.6925 0.7920 0.7859 0.8074 3.5590 2.4509 3.3736 0.9401 2.9373 0.7790 0.7763 0.7722 0.7733 2.0250 1.8878 1.8515 1.3747 1.1839 1.1608 1.1820 1.1349 1.7590 1.7702 1.7919 0.9059 0.8665 0.8582 0.8575 0.8586 1.0089 0.9744 0.9905 0.9656 0.9687 2.5819 1.5069 1.4697 1.5054 1.3242 4.5276 4.7296 5.5494 8.5010 2.5387 2.5551 2.5496 2.6860 2.5429 2.5594 2.5677 2.8753 7.8956 8.0095 8.1466 8.6964 8.6370 8.5997 8.7879 9.0562 5.9150 6.1906 6.2136 6.2209 6.2232 6.2358 6.2480 6.2580 6.2788 6.3007 6.3193 6.3285 6.3774 6.3610 6.3850 6.3904 6.4335 6.4810 6.4816 6.4844 6.5081 0.0610 0.1074 0.1761 0.0238 0.2157 0.0284 0.0945 0.1755 0.1553 0.3007 0.5298 0.5792 1.0309 1.2051 1.8639 1.3730 0.4578 0.7843 2.8985 1.1256 0.7093 18.0503 0.1240 0.1279 0.2180 0.5744 10.6289 10.6392 2.3894 33.4486 69.6009 112.8535 19.0211 27.5592 0.9413 0.2474 0.3430 8.3086 3.3528 8.1679 16.0249 29.3606 95.4180 48.5410 26.3349 57.9398 22.8810 10.6932 38.6391 20.9112 7.2549 0.8057 0.2410 0.1107 0.7286 0.0663 1.6652 1.2364 0.3297 0.0884 0.8158 0.0390 2.2770 1.5689 1.7495 0.3410 0.1935 0.3793 0.0819 0.0255 0.0157 0.7918 2.7071 2.9948 5.7376 0.6949 5.5538 1.1917 5.9800 10.0022 47.3827 34.4447 18.3272 0.9987 0.8131 0.2609 0.6210 15.7400 5.5185 2.5374 5.7652 2.2215 4.7435 4.6450 4.5706 3.6555 2.8220 1.6012 2.2085 1.5497 0.3965 14.8551 16.1524 16.2563 11.0850 4.9832 7.4173 11.0981 11.8892 0.8021 0.4695 0.3277 0.4808 0.1067 0.1804 0.0778 1.3566 5.6518 12.0709 1.0240 1.0156 0.1126 3.9211 0.2674 0.3731 1.6716 6.7798 9.9378 5.4036 35.5709 24.9831 28.4783 32.3774 24.3101 48.5514 49.2008 18.9041 18.4253 35 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.21 0.05 -0.11 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.19 -0.04 0.10 -0.07 -0.04 -0.01 0.01 0.00 0.01 0.04 0.02 0.00 0.00 0.00 -0.02 0.23 0.08 -0.10 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.16 -0.01 0.10 -0.09 -0.05 -0.02 0.01 0.00 -0.02 0.05 0.04 0.00 -0.07 -0.04 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