Gaussian 09 GINC-KIMIK2077 CBGUSER 000264496 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 416.20359999999965 0 1 AuxInfo=1/0/N:27,24,25,21,28,29,19,17,18,14,20,26,13,11,16,23,9,10,7,8,5,12,15,6,3,4,22,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4s7;s8;s3;s6;s10s11;s5;s12;s6;s7;s8;s10;s12;s14;s1s15;s16s22;s17s21;s18;s15;s19s25;s20;s26s28;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3465.inp" -scrdir="/scratch/" chk=000264496.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 000264496 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 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 28 28 29 22 3 5 6 4 11 8 9 7 14 12 16 9 17 10 18 30 13 19 13 31 15 20 32 21 33 22 26 23 34 24 35 25 36 27 37 28 38 24 39 23 40 41 27 42 29 43 44 29 45 46 1.9159 1.3981 1.4226 1.485 1.4379 1.4565 1.467 1.39 1.4241 1.4396 1.439 1.3769 1.4137 1.4395 1.4141 1.4155 1.0921 1.4537 1.4149 1.3509 1.0923 1.4235 1.431 1.0902 1.3667 1.0912 1.4314 1.4307 1.4221 1.0909 1.3665 1.0889 1.3861 1.0911 1.3857 1.0891 1.3719 1.0921 1.4323 1.0891 1.3716 1.0919 1.089 1.4088 1.0888 1.3728 1.0913 1.0888 1.4239 1.0893 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 4 3 3 8 2 2 7 2 2 12 5 5 9 4 4 10 4 4 7 8 8 13 3 3 13 6 6 15 10 10 11 5 5 21 12 12 22 6 6 23 7 7 24 8 8 25 10 10 27 12 12 28 14 14 24 1 1 15 16 16 22 17 17 21 18 18 27 15 15 29 19 19 25 20 20 29 26 26 28 2 2 2 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 28 28 28 29 29 29 5 6 6 4 11 11 8 9 9 7 14 14 12 16 16 9 17 17 10 18 18 7 30 30 13 19 19 13 31 31 15 20 20 11 32 32 21 33 33 22 26 26 23 34 34 24 35 35 25 36 36 27 37 37 28 38 38 24 39 39 15 23 23 22 40 40 21 41 41 27 42 42 29 43 43 25 44 44 29 45 45 28 46 46 120.8607 120.2352 118.9017 119.8631 121.3494 118.7874 119.1343 119.2097 121.656 118.9628 122.4183 118.6188 120.1066 119.5307 120.3625 119.6481 119.1925 121.1593 119.6576 121.6797 118.6627 121.4535 119.9965 118.55 119.6292 119.901 120.4698 121.5926 117.4793 120.9279 119.4494 121.4438 119.1069 121.1981 117.5105 121.2914 120.7775 118.4226 120.7997 117.9156 118.8352 123.2492 120.5486 120.7391 118.7122 120.5911 118.2779 121.131 120.8584 119.3595 119.7821 120.3969 119.3338 120.2693 120.7296 118.5603 120.71 120.5029 121.0454 118.4518 120.0934 117.8669 122.0397 119.6842 118.5257 121.7901 120.3167 121.2051 118.4782 120.2173 120.2761 119.5065 120.6814 119.4692 119.8494 119.9637 120.448 119.5883 120.1611 120.9104 118.9285 120.4857 120.7176 118.7967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 5 6 6 3 3 6 6 3 3 5 5 2 2 11 11 2 2 4 4 3 3 9 9 3 3 8 8 2 2 14 14 2 2 7 7 2 2 16 16 2 2 12 12 5 5 17 17 5 5 9 9 4 4 18 18 4 4 10 10 8 8 19 19 8 8 13 13 3 3 31 31 6 6 20 20 6 6 15 15 5 5 33 33 12 12 26 26 12 12 22 22 6 6 34 34 7 7 35 35 8 8 36 36 10 10 37 37 12 12 38 38 14 14 39 39 1 1 15 15 18 18 42 42 15 15 43 43 20 20 45 45 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 11 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 12 12 12 12 16 16 16 16 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 13 13 13 13 19 19 19 19 13 13 13 13 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 24 24 24 24 23 23 23 23 27 27 27 27 29 29 29 29 29 29 29 29 4 11 4 11 7 14 7 14 12 16 12 16 8 9 8 9 13 31 13 31 10 18 10 18 7 30 7 30 9 17 9 17 21 33 21 33 15 20 15 20 23 34 23 34 4 30 4 30 24 35 24 35 13 19 13 19 25 36 25 36 11 32 11 32 27 37 27 37 10 32 10 32 22 26 22 26 28 38 28 38 24 39 24 39 1 23 1 23 29 43 29 43 22 40 22 40 21 41 21 41 27 42 27 42 25 44 25 44 29 45 29 45 17 41 17 41 16 40 16 40 19 44 19 44 28 46 28 46 26 46 26 46 0.5216 -179.3667 -178.9109 1.2008 -0.4959 179.4098 178.9441 -1.1503 -90.5293 89.6263 90.0271 -89.8173 179.7702 -0.2079 -0.3386 179.6833 -179.8833 0.2939 0.2273 -179.5955 0.2115 -179.777 -179.811 0.2005 -0.1268 179.8697 179.8957 -0.1079 0.1597 -179.8596 -179.7496 0.2311 179.9248 -0.2224 -0.1692 179.6835 -179.8612 0.1465 -0.0181 179.9896 179.8563 -0.1391 0.0123 -179.9831 0.1486 -179.8479 -179.8317 0.1718 -0.1284 179.8665 179.852 -0.1531 0.035 -179.9957 -179.9761 -0.0069 179.9908 0.0163 0.0022 -179.9723 -0.1557 179.801 179.8753 -0.168 0.0064 179.998 179.9753 -0.033 0.0227 -179.9323 179.8395 -0.1156 0.0139 -179.9838 -179.9937 0.0087 179.9823 -0.0206 -0.01 179.9871 -0.0008 179.9595 -179.85 0.1103 179.9947 -0.0043 -0.0078 179.9933 -0.0016 179.9962 -179.9991 -0.0013 -0.0024 179.9984 179.9931 -0.0061 -0.0432 179.9842 179.9621 -0.0106 0.0031 -179.9858 179.9775 -0.0114 -0.001 179.9922 -179.9926 0.0007 0.004 -179.9908 -179.993 0.0122 0.1096 -179.9171 -179.8518 0.1216 179.9994 -0.0015 -0.0016 179.9975 -0.0037 -179.997 179.9852 -0.0081 -0.0044 179.9952 179.9978 -0.0026 0.0032 -179.9964 179.9981 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 110860 LenC2= 18552 LenP2D= 57881. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 1.14D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00964 0.01477 0.01532 0.01629 0.01647 0.01668 0.01670 0.01680 0.01694 0.01699 0.01708 0.01711 0.01734 0.01764 0.01846 0.01899 0.01908 0.01923 0.01945 0.01975 0.01977 0.01989 0.01991 0.02022 0.02026 0.02033 0.02055 0.02074 0.02079 0.02081 0.02091 0.02096 0.02107 0.02116 0.02136 0.02138 0.02176 0.02179 0.02189 0.02254 0.02267 0.02279 0.02304 0.12078 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16086 0.16154 0.17719 0.21974 0.22000 0.22008 0.22043 0.22423 0.22550 0.22563 0.22701 0.23304 0.24056 0.24479 0.24509 0.24640 0.24826 0.24840 0.24997 0.24999 0.25000 0.25015 0.25073 0.26633 0.33766 0.34229 0.34555 0.34575 0.34587 0.34654 0.34668 0.34673 0.34705 0.34712 0.34796 0.34862 0.34895 0.34915 0.34922 0.34934 0.34945 0.34952 0.35002 0.35196 0.36750 0.37055 0.37669 0.37811 0.38264 0.38632 0.38877 0.38940 0.39894 0.40106 0.40362 0.40505 0.41049 0.41330 0.41616 0.42490 0.42842 0.43974 0.44113 0.45324 0.46591 0.47603 0.47941 0.48172 0.48588 0.49486 0.49886 0.50027 0.50726 0.53019 RFO step: Lambda=-1.39015363D-06. 1 2 0.00135615 0.00000060 0.00000028 0.00000007 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 D130 D131 D132 3.72554 2.69200 2.70666 2.84306 2.75643 2.74400 2.78494 2.66163 2.74748 2.72163 2.73027 2.64496 2.68363 2.71834 2.72102 2.69643 2.06911 2.73848 2.69668 2.60350 2.06756 2.75256 2.71177 2.07223 2.63324 2.06862 2.71500 2.70879 2.69783 2.06935 2.63162 2.07238 2.65322 2.06774 2.64836 2.07224 2.63651 2.06901 2.71242 2.07042 2.63147 2.06621 2.07014 2.68750 2.07039 2.63779 2.06786 2.06987 2.70104 2.06974 2.06994 2.10146 2.09623 2.08534 2.10264 2.10683 2.07371 2.08288 2.06555 2.13475 2.07685 2.13986 2.06648 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-0.00004 -0.00013 0.00004 -0.00004 -0.00007 -0.00003 -0.00027 -0.00023 0.00003 0.00014 0.00024 0.00035 -0.00019 -0.00010 -0.00023 -0.00014 0.00005 0.00006 0.00009 0.00010 0.00021 0.00012 0.00009 0.00000 0.00007 0.00002 0.00027 0.00022 0.00001 0.00005 -0.00019 -0.00015 -0.00009 -0.00005 0.00017 0.00021 0.00003 0.00029 0.00007 0.00033 -0.00012 -0.00003 -0.00017 -0.00008 -0.00020 -0.00023 -0.00012 -0.00014 -0.00004 -0.00001 0.00005 0.00008 -0.00006 0.00002 -0.00018 -0.00009 0.00013 0.00003 0.00012 0.00002 0.00005 0.00006 0.00001 0.00002 0.00011 0.00007 0.00007 0.00004 0.00002 0.00005 -0.00023 -0.00021 -0.00012 -0.00003 -0.00021 -0.00011 -0.00001 0.00007 -0.00011 -0.00002 0.00005 -0.00003 0.00004 -0.00004 3.72638 2.69198 2.70671 2.84347 2.75649 2.74457 2.78493 2.66125 2.74766 2.72187 2.73014 2.64490 2.68347 2.71852 2.72098 2.69633 2.06923 2.73889 2.69664 2.60339 2.06745 2.75305 2.71206 2.07214 2.63319 2.06858 2.71477 2.70902 2.69817 2.06919 2.63154 2.07229 2.65320 2.06784 2.64840 2.07211 2.63635 2.06892 2.71256 2.07030 2.63159 2.06610 2.07005 2.68752 2.07026 2.63761 2.06786 2.06979 2.70117 2.06966 2.06986 2.10149 2.09652 2.08502 2.10226 2.10770 2.07322 2.08320 2.06601 2.13398 2.07699 2.13990 2.06630 2.11757 2.08672 2.07887 2.08737 2.07980 2.11602 2.08213 2.14404 2.05701 2.13223 2.10133 2.04962 2.08687 2.09356 2.10276 2.12045 2.06574 2.09699 2.09921 2.11710 2.06688 2.12046 2.06310 2.09962 2.11131 2.07519 2.09668 2.04888 2.07552 2.15878 2.12174 2.08552 2.07592 2.11064 2.07068 2.10186 2.12038 2.09663 2.06617 2.11132 2.07224 2.09962 2.11713 2.06542 2.10063 2.10373 2.09460 2.08486 2.10235 2.04884 2.13200 2.08567 2.09278 2.10474 2.09460 2.10097 2.08762 2.10012 2.09053 2.09253 2.11112 2.07357 2.09850 2.08397 2.10252 2.09669 2.09572 2.09701 2.09046 2.10000 2.09280 2.09038 0.00801 -3.13143 -3.11450 0.02924 -0.00507 3.13485 3.11757 -0.02570 -1.58187 1.56733 1.57862 -1.55536 3.13560 -0.00532 -0.00810 3.13417 -3.14154 0.00069 0.00217 -3.13879 0.00771 -3.13268 -3.13459 0.00821 -0.00027 -3.14047 -3.14116 0.00182 -0.00045 -3.14091 -3.14044 0.00229 -3.14023 0.00179 -0.00030 -3.14147 -3.13567 0.00768 -0.00166 -3.14149 3.13564 -0.00668 0.00149 -3.14084 0.00313 -3.13982 -3.13963 0.00061 -0.00225 3.13955 3.14050 -0.00088 -0.00140 3.14089 3.13904 -0.00185 -3.14140 0.00204 0.00138 -3.13837 -0.00471 3.13807 3.13618 -0.00422 0.00115 -3.14107 -3.13974 0.00123 0.00434 -3.13846 -3.13791 0.00248 0.00094 -3.14042 3.14082 -0.00054 3.14050 -0.00076 0.00064 -3.14062 -0.00179 3.14004 3.13938 -0.00198 -3.14158 -0.00005 -0.00023 3.14130 0.00022 -3.14153 -3.14113 0.00031 -0.00061 3.14089 -3.14147 0.00003 0.00018 -3.14132 3.14156 0.00007 -0.00017 -3.14119 3.13961 -0.00142 0.00010 3.14111 -3.14086 0.00015 -0.00040 -3.14151 3.14085 -0.00026 0.00187 -3.13982 -3.13996 0.00154 3.14140 -0.00009 -0.00013 3.14156 -0.00059 3.14158 3.14043 -0.00058 0.00002 3.14141 -3.14141 -0.00003 0.00006 -3.14133 3.14118 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000054 0.005434 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328571e-06 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 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 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 28 28 29 22 3 5 6 4 11 8 9 7 14 12 16 9 17 10 18 30 13 19 13 31 15 20 32 21 33 22 26 23 34 24 35 25 36 27 37 28 38 24 39 23 40 41 27 42 29 43 44 29 45 46 1.9715 1.4245 1.4323 1.5045 1.4586 1.4521 1.4737 1.4085 1.4539 1.4402 1.4448 1.3997 1.4201 1.4385 1.4399 1.4269 1.0949 1.4491 1.427 1.3777 1.0941 1.4566 1.435 1.0966 1.3935 1.0947 1.4367 1.4334 1.4276 1.0951 1.3926 1.0967 1.404 1.0942 1.4015 1.0966 1.3952 1.0949 1.4354 1.0956 1.3925 1.0934 1.0955 1.4222 1.0956 1.3959 1.0943 1.0953 1.4293 1.0953 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 2 2 4 3 3 8 2 2 7 2 2 12 5 5 9 4 4 10 4 4 7 8 8 13 3 3 13 6 6 15 10 10 11 5 5 21 12 12 22 6 6 23 7 7 24 8 8 25 10 10 27 12 12 28 14 14 24 1 1 15 16 16 22 17 17 21 18 18 27 15 15 29 19 19 25 20 20 29 26 26 28 2 2 2 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 28 28 28 29 29 29 5 6 6 4 11 11 8 9 9 7 14 14 12 16 16 9 17 17 10 18 18 7 30 30 13 19 19 13 31 31 15 20 20 11 32 32 21 33 33 22 26 26 23 34 34 24 35 35 25 36 36 27 37 37 28 38 38 24 39 39 15 23 23 22 40 40 21 41 41 27 42 42 29 43 43 25 44 44 29 45 45 28 46 46 120.4051 120.105 119.4811 120.4727 120.7126 118.8146 119.3405 118.3474 122.3121 118.9949 122.6047 118.4004 121.3297 119.5773 119.0919 119.6078 119.161 121.2312 119.2889 122.8649 117.8461 122.1708 120.425 117.4041 119.5845 119.9599 120.4556 121.482 118.3424 120.1755 120.2857 121.2907 118.4234 121.4875 118.203 120.3094 120.9599 118.8923 120.1478 117.389 118.9313 123.6797 121.5855 119.5117 118.9028 120.932 118.6211 120.4468 121.4908 120.149 118.3601 120.9729 118.7277 120.2994 121.3029 118.3165 120.3807 120.5406 120.0265 119.4329 120.462 117.3805 122.1575 119.4904 119.9 120.6096 120.006 120.4031 119.5908 120.3367 119.7817 119.8816 120.9516 118.7844 120.264 119.3935 120.4764 120.13 120.0739 120.1587 119.7673 120.3169 119.9184 119.7648 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 5 5 6 6 3 3 6 6 3 3 5 5 2 2 11 11 2 2 4 4 3 3 9 9 3 3 8 8 2 2 14 14 2 2 7 7 2 2 16 16 2 2 12 12 5 5 17 17 5 5 9 9 4 4 18 18 4 4 10 10 8 8 19 19 8 8 13 13 3 3 31 31 6 6 20 20 6 6 15 15 5 5 33 33 12 12 26 26 12 12 22 22 6 6 34 34 7 7 35 35 8 8 36 36 10 10 37 37 12 12 38 38 14 14 39 39 1 1 15 15 18 18 42 42 15 15 43 43 20 20 45 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 11 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 12 12 12 12 16 16 16 16 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 13 13 13 13 19 19 19 19 13 13 13 13 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 24 24 24 24 23 23 23 23 27 27 27 27 29 29 29 29 29 29 29 4 11 4 11 7 14 7 14 12 16 12 16 8 9 8 9 13 31 13 31 10 18 10 18 7 30 7 30 9 17 9 17 21 33 21 33 15 20 15 20 23 34 23 34 4 30 4 30 24 35 24 35 13 19 13 19 25 36 25 36 11 32 11 32 27 37 27 37 10 32 10 32 22 26 22 26 28 38 28 38 24 39 24 39 1 23 1 23 29 43 29 43 22 40 22 40 21 41 21 41 27 42 27 42 25 44 25 44 29 45 29 45 17 41 17 41 16 40 16 40 19 44 19 44 28 46 28 46 26 46 26 0.4581 -179.4122 -178.4579 1.6717 -0.2963 179.6124 178.6264 -1.4648 -90.6232 89.7773 90.4507 -89.1487 179.6789 -0.2963 -0.4483 179.5765 -180.0049 0.0249 0.1226 -179.8475 0.4244 -179.5187 -179.6015 0.4554 -0.024 -179.9323 -179.9983 0.0934 -0.0199 -179.9594 -179.9325 0.128 -179.927 0.1117 -0.0177 -179.979 -179.669 0.4436 -0.0676 -179.9551 179.6625 -0.3748 0.0541 -179.9833 0.1805 -179.9086 -179.8813 0.0296 -0.1266 179.8901 179.935 -0.0483 -0.0765 179.9613 179.8694 -0.0929 -179.9907 0.1085 0.0655 -179.8354 -0.2587 179.8037 179.7034 -0.2342 0.0628 -179.9733 -179.899 0.0649 0.2362 -179.8275 -179.7942 0.1421 0.0501 -179.934 179.9407 -0.0434 179.9368 -0.0463 0.0473 -179.9357 -0.0975 179.914 179.8633 -0.1252 -180.001 -0.0193 -0.0177 179.9639 0.0195 -179.9943 -179.9635 0.0227 -0.0233 179.9726 -179.9863 0.0097 0.0125 -179.9837 179.9955 -0.0007 -0.006 -179.9785 179.8965 -0.076 -0.0018 179.9707 -179.9651 0.0073 -0.0261 -179.9989 179.9566 -0.0162 0.1013 -179.9024 -179.9101 0.0861 179.9878 -0.0081 0.0057 180.0098 -0.0269 180.0005 179.9455 -0.0271 0.0023 179.9858 -179.9836 -0.0001 0.0006 -179.983 179.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 416.20359999999965 AuxInfo=1/0/N:27,24,25,21,28,29,19,17,18,14,20,26,13,11,16,23,9,10,7,8,5,12,15,6,3,4,22,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4s7;s8;s3;s6;s10s11;s5;s12;s6;s7;s8;s10;s12;s14;s1s15;s16s22;s17s21;s18;s15;s19s25;s20;s26s28;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.200978 0.000000 7.011314 1.398145 0.000000 8.428890 2.454436 1.437858 0.000000 6.998154 1.422571 2.453365 2.843948 0.000000 4.716501 1.484968 2.500177 3.819687 2.504154 0.000000 8.403144 2.452311 2.829755 2.445667 1.424106 3.806555 0.000000 9.398611 3.785779 2.504690 1.467011 4.310729 5.004349 3.797572 0.000000 9.011916 2.812349 2.439271 1.389958 2.453264 4.297187 1.413718 2.494875 0.000000 9.123392 4.265057 2.866919 2.490983 5.144124 5.172028 4.936537 1.414147 3.769095 0.000000 6.696199 2.489019 1.456527 2.491175 3.795141 2.904052 4.285973 2.853505 3.759977 2.443857 0.000000 4.225562 2.533721 3.392592 4.688610 3.388134 1.439033 4.670263 5.789717 5.181122 5.843897 3.557612 0.000000 7.803595 3.722778 2.451104 2.858739 4.904337 4.254737 5.108736 2.479023 4.248245 1.453663 1.350884 4.830439 0.000000 6.682732 2.508342 3.782971 4.282873 1.439564 2.913357 2.462586 5.749832 3.758237 6.557862 4.997285 3.555276 6.205685 0.000000 2.910352 3.832487 4.667877 6.029458 4.658057 2.472153 6.006858 7.067953 6.566280 6.966414 4.579483 1.423524 5.794575 4.570014 0.000000 4.172510 2.473186 3.331538 4.618764 3.332569 1.376921 4.604650 5.721511 5.108218 5.787491 3.519057 2.443325 4.790192 3.526220 2.835374 0.000000 9.351009 3.765841 4.269221 3.763149 2.469850 4.973805 1.439538 4.979930 2.485331 6.230338 5.725497 5.751633 6.519728 2.815771 7.024207 5.690832 0.000000 10.781242 4.970420 3.811171 2.517345 5.209991 6.294178 4.353678 1.415540 2.939967 2.433903 4.268182 7.085603 3.766228 6.611530 8.406335 7.011517 5.242625 0.000000 10.290889 5.679855 4.281744 3.788568 6.531113 6.547808 6.212616 2.448817 4.942957 1.414916 3.725968 7.163326 2.490196 7.954397 8.226098 7.108262 7.428268 2.798497 0.000000 5.369216 2.931108 3.569589 4.616787 3.566925 2.503419 4.601222 5.648116 5.028621 5.786347 3.845744 1.431014 4.956928 3.843585 2.460907 3.755824 5.612765 6.835822 7.052200 0.000000 7.811075 3.749701 4.893367 5.094892 2.440055 4.280044 2.822071 6.532801 4.235748 7.515842 6.211725 4.845712 7.344354 1.366734 5.804822 4.815959 2.427876 7.175708 8.871297 4.968077 0.000000 1.915936 4.286062 5.135560 6.539430 5.125606 2.801216 6.516539 7.568294 7.097818 7.412300 4.969161 2.446107 6.177196 4.960462 1.431446 2.415728 7.524859 8.931554 8.657599 3.756199 6.189736 0.000000 2.830012 3.788451 4.619955 5.972003 4.614007 2.430796 5.952641 7.009220 6.505681 6.916357 4.546100 2.827167 5.758133 4.543842 2.452282 1.422096 6.971465 8.341193 8.175689 4.258103 5.776953 1.371647 0.000000 9.098611 4.252564 5.094117 4.883058 2.830356 5.157110 2.437576 6.204161 3.729594 7.374010 6.524833 5.821694 7.482703 2.430333 6.941398 5.774935 1.366502 6.576693 8.637384 5.762647 1.432258 7.389805 6.899312 0.000000 11.758817 6.202441 4.941235 3.786465 6.559192 7.440268 5.739532 2.436738 4.325820 2.805245 5.090683 8.182036 4.258906 7.973829 9.450239 8.110236 6.602904 1.386074 2.419698 7.911566 8.561474 9.962620 9.385555 7.946872 0.000000 3.209837 4.990828 5.747006 7.048215 5.734881 3.773610 7.024010 8.021029 7.576388 7.865128 5.585535 2.457172 6.692261 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4.949984 3.789305 5.967156 6.904054 6.392999 6.917547 5.023943 2.467025 6.029239 5.054059 2.854593 4.919146 6.873508 8.083111 8.090602 1.395183 6.080739 4.290154 5.135118 6.927013 9.087514 2.450637 9.096076 0.000000 4.660721 5.246509 5.916476 7.101083 5.911337 4.301832 7.085261 8.024734 7.580001 7.901874 5.809072 2.857040 6.841320 5.834468 2.461968 5.127850 7.990800 9.280763 9.055180 2.447070 6.892953 3.796830 4.938172 7.913280 10.259396 1.395857 10.162409 1.429330 0.000000 10.260283 3.944382 3.466313 2.178212 3.461566 5.448591 2.155678 2.767168 1.094926 4.194650 4.678485 6.337795 4.953679 4.640101 7.763694 6.242458 2.682350 2.679273 5.165180 6.115994 4.876595 8.293016 7.657420 4.070220 4.028780 8.746609 5.110261 7.318889 8.560209 0.000000 5.806192 2.711704 2.194082 3.489271 4.139089 2.519347 4.936026 3.974767 4.651978 3.459233 1.094105 2.995083 2.147212 5.127017 3.803932 3.002713 6.352220 5.399997 4.642319 3.534122 6.463377 4.111994 3.792214 6.995003 6.205768 4.814934 5.894651 4.589042 5.142039 5.623159 0.000000 7.963776 4.649172 3.465158 3.972905 5.922380 4.925861 6.222562 3.477807 5.380534 2.191912 2.150686 5.363043 1.096575 7.167503 6.150653 5.347900 7.641066 4.645296 2.703592 5.539695 8.382837 6.465438 6.120602 8.595077 4.895573 6.951760 4.101415 6.407928 7.067293 6.034189 2.481077 0.000000 5.828279 2.752123 4.168888 4.976430 2.189983 2.576486 3.476306 6.426894 4.668033 7.057580 5.150803 3.050452 6.478897 1.094666 3.847018 3.040713 3.934517 7.454579 8.484248 3.591378 2.161522 4.144572 3.821181 3.450720 8.797129 4.855069 9.261054 4.639243 5.185924 5.602590 5.022438 7.283712 0.000000 5.067322 2.705148 3.412411 4.527199 3.406886 2.160596 4.511698 5.589035 4.948311 5.725923 3.698024 3.447642 4.874399 3.711008 3.955017 1.095053 5.553225 6.815014 7.020900 4.665316 4.905209 3.419710 2.179095 5.719619 7.913878 5.387962 8.009852 5.897356 6.198792 5.948968 3.365549 5.432103 3.394184 0.000000 10.568500 4.670302 4.924030 4.117583 3.481941 6.000767 2.187056 5.110961 2.711825 6.485833 6.350858 6.819333 6.986434 3.936506 8.163450 6.730575 1.096658 5.103993 7.566131 6.613321 3.449246 8.669024 8.062109 2.165586 6.414160 9.104395 7.545648 7.740562 8.925005 2.438418 7.073661 8.082217 5.031167 6.458408 0.000000 11.372660 5.215283 4.236860 2.791468 5.157583 6.653655 4.046678 2.191260 2.690524 3.455844 4.977926 7.506066 4.681031 6.474287 8.906174 7.403728 4.679677 1.094199 3.912977 7.237300 6.850210 9.432369 8.791772 6.070376 2.151291 9.852106 3.431916 8.370723 9.622835 2.002974 6.058808 5.618088 7.347317 7.074368 4.293574 0.000000 10.402286 6.330132 4.931674 4.690426 7.334699 6.998755 7.166403 3.467850 5.960047 2.177881 4.078087 7.533901 2.703955 8.727740 8.479719 7.487755 8.442223 3.915682 1.096580 7.488058 9.753813 8.854008 8.419050 9.629403 3.437278 9.248343 2.171921 8.343041 9.189971 6.205642 4.770526 2.446540 9.080685 7.383624 8.578505 5.009551 0.000000 6.431483 2.575532 3.067090 3.908299 3.079094 2.718272 3.901715 4.952620 4.232399 5.245184 3.572722 2.179108 4.623587 3.610738 3.471248 4.109109 4.925373 6.075928 6.526760 1.094870 4.673226 4.648002 4.912429 5.248609 7.193053 3.927946 7.395048 2.165725 3.444096 5.154587 3.553882 5.304796 3.612842 4.817895 5.734292 6.275382 6.996582 0.000000 8.025232 4.677284 5.924753 6.226956 3.458978 4.981110 3.945374 7.679851 5.365480 8.640527 7.175304 5.426328 8.385619 2.161018 6.217242 5.396903 3.434540 8.366407 10.022598 5.604974 1.095618 6.527023 6.174057 2.192298 9.769930 7.022099 10.531585 6.476448 7.138511 5.952437 7.274975 9.319776 2.491478 5.470530 4.346437 7.935014 10.788410 5.364936 0.000000 2.968456 4.698486 5.477858 6.793099 5.464033 3.449851 6.772717 7.777448 7.313349 7.634644 5.341920 3.943579 6.482780 5.349700 3.466933 2.188576 7.737987 9.099921 8.843555 5.378408 6.517547 2.164517 1.093394 7.635670 10.113182 4.692163 10.003350 6.204593 5.915339 8.358073 4.552114 6.710679 4.571452 2.501960 8.730895 9.457515 8.970946 5.987678 6.758615 0.000000 10.164720 5.391073 6.215131 5.913049 3.959085 6.289853 3.458846 7.176905 4.652158 8.421877 7.648577 6.936640 8.594970 3.440948 8.040235 6.870892 2.164135 7.440435 9.656593 6.849680 2.193897 8.464566 7.960487 1.095471 8.801984 8.890830 9.831978 7.825086 8.799273 4.773207 8.089724 9.651306 4.345452 6.713524 2.502711 6.730353 10.589491 6.227583 2.514689 8.566703 0.000000 12.982101 7.210511 5.976629 4.713371 7.433916 8.513004 6.456733 3.457447 5.054352 3.929491 6.212360 9.290771 5.378624 8.814045 10.612555 9.194720 7.147223 2.167882 3.430263 8.994311 9.289498 11.121009 10.501645 8.538274 1.095602 11.491804 2.185278 10.014892 11.229262 4.470268 7.285029 5.973812 9.608135 8.856866 6.711735 2.467992 4.343780 8.086554 10.379781 11.115757 9.179065 0.000000 2.764396 6.031887 6.811555 8.179402 6.799999 4.693704 8.159286 9.131792 8.732964 8.879348 6.536258 3.477395 7.627396 6.554697 2.182362 4.934126 9.093137 10.491155 10.039288 3.927349 7.676763 2.767193 4.153882 8.890761 11.466571 1.094265 11.266003 3.445400 2.164589 9.792985 5.622326 7.709428 5.656300 6.011201 10.114961 10.891310 10.060104 5.022210 7.779586 4.862659 9.785551 12.494770 0.000000 12.592795 7.668560 6.260420 5.436383 8.323645 8.675300 7.716773 3.963012 6.321765 3.455684 5.896078 9.326820 4.667448 9.763714 10.461063 9.253479 8.728038 3.442411 2.172768 9.120435 10.533421 10.905317 10.372427 10.066778 2.187728 11.262183 1.095329 10.026569 11.069864 6.121378 6.810368 4.798186 10.349337 9.006504 8.543697 4.329938 2.510231 8.401005 11.622207 10.936401 10.872265 2.517821 12.165229 0.000000 6.653336 4.997277 5.445356 6.280683 5.449382 4.671836 6.272027 7.115739 6.625635 7.179784 5.574216 3.458901 6.440800 5.605358 3.949801 5.893271 7.090231 8.179138 8.274319 2.163686 6.490997 5.385399 6.204089 7.190454 9.136816 3.437612 9.184850 1.095257 2.190213 7.449658 5.289754 6.835189 5.338586 6.821385 7.864058 8.428827 8.554947 2.499162 6.901786 7.281017 8.025259 10.005819 4.344016 10.081380 0.000000 5.227957 6.312488 6.939350 8.079896 6.934183 5.397170 8.064577 8.949640 8.550216 8.788517 6.786069 3.952373 7.738923 6.810540 3.453414 6.198740 8.917181 10.174454 9.878740 3.434953 7.790258 4.688135 5.915974 8.802031 11.108880 2.161815 10.978426 2.190275 1.095366 9.497761 6.120395 7.897348 6.161081 7.276917 9.828663 10.522334 9.966847 4.344471 7.969114 6.844096 9.639625 12.064274 2.493686 11.848804 2.516887 0.000000 0.2235818 0.0790284 0.0671032 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= 312 312 312 313 315 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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= 110860 LenC2= 18429 LenP2D= 57408. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 1.24D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 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= 311 311 312 312 313 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1088.78583491670 -1088.92444532401 -0.138610407309 -1089.11139268932 -0.186947365314 -1089.11080599311 0.000586696216 -1089.12818063377 -0.017374640663 -1089.12909329578 -0.000912662009 -1089.12928714013 -0.000193844354 -1089.12930966591 -0.000022525778 -1089.12931155952 -0.000001893610 -1089.12931172781 -0.000000168291 -1089.12931176959 -0.000000041775 -1089.12931177258 -0.000000002987 -1089.12931177325 -0.000000000674 -1089.12931177329 -0.000000000039 -1089.12931177333 -0.000000000038 -1089.12931177 15 1.075772512232e+03 -7.327984952680e+03 2.760489994222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 339417 IEndB= 339417 NGot= 402653184 MDV= 402436358 LenX= 402436358 LenY= 402330292 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. 6.61336606e-01 2.86665838e-01 -3.69055517e-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 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017253194 -0.008055472 0.005488177 -0.009489409 0.005801766 0.000930218 0.005189861 -0.012685253 0.000838794 0.008838830 -0.008183227 -0.000307743 -0.012171848 -0.002066176 0.002054109 0.005932872 0.001358712 -0.012944397 0.013470987 0.011346772 -0.003242678 -0.003141664 0.012418553 -0.000947673 0.001708355 0.009497266 -0.001190097 -0.008796665 -0.012223202 0.002662912 -0.021177770 0.014360584 0.001190227 0.011964644 0.006019644 0.001569623 0.021166856 -0.009802891 -0.001922055 -0.002869914 -0.020257609 0.002642318 -0.014112212 -0.006799401 0.000036078 -0.005548744 -0.002070944 0.011908691 0.014560122 -0.012787740 -0.000423090 -0.004068163 0.008098302 -0.000347520 -0.003888640 -0.005899854 0.001178086 0.011357818 0.005883750 0.010244286 0.000171431 0.018663859 -0.002273719 -0.000614620 -0.000771145 -0.010359267 0.008419960 0.004829222 0.016162932 -0.014281020 0.012718669 0.000553533 0.010623633 0.002049627 -0.001672682 -0.007792673 -0.003167738 0.012920407 0.010693389 -0.004901758 -0.000905276 -0.006831240 -0.003908325 -0.013999815 0.002658384 0.000544335 -0.015918855 -0.000421480 0.002726890 -0.000324278 -0.000772275 -0.001308069 0.000446431 -0.001008859 -0.004138481 0.000523474 -0.002166508 -0.000329044 0.000545864 0.002249214 0.001087033 0.000847930 0.004383332 0.002457275 -0.000899020 0.002739288 0.000823801 -0.000425040 -0.001002769 -0.004658929 0.000645339 0.001393668 0.000632953 -0.000123588 -0.004279007 0.001521292 0.000356989 -0.002361365 -0.001124165 0.000484409 0.001473689 0.004409805 -0.000714712 0.003962875 0.002231850 -0.000794705 -0.001425336 -0.000623335 0.001438542 0.003577569 -0.002954124 -0.000163853 0.002044489 0.000832157 -0.003559932 -0.003105891 -0.001597236 -0.002209371 0.021177770 0.007356954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.13922916247 -1089.13932650634 -0.000097343874 -1089.13932229284 0.000004213505 -1089.13932775856 -0.000005465721 -1089.13932783101 -0.000000072454 -1089.13932787330 -0.000000042286 -1089.13932787751 -0.000000004212 -1089.13932787818 -0.000000000669 -1089.13932787830 -0.000000000121 -1089.13932787830 -0.000000000004 -1089.13932788 10 1.074553310774e+03 -7.271449991764e+03 2.732905999193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 339417 IEndB= 339417 NGot= 402653184 MDV= 402436358 LenX= 402436358 LenY= 402330292 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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-0.00547 0.00476 -0.00748 0.00075 -0.00153 0.00440 0.00490 0.00236 -0.00102 -0.00840 -0.00268 -0.00353 0.00111 -0.00328 0.00161 -0.00836 0.00265 -0.00399 0.00208 0.00952 0.00197 0.02405 -0.00208 0.01437 -0.03395 0.01244 0.00342 -0.01282 0.00224 -0.09254 -0.00341 0.01275 -0.00160 -0.00968 -0.02379 -0.06903 0.03552 -0.04503 -0.04361 0.00291 -0.07188 0.00286 0.02015 -0.04076 -0.04217 0.04754 -0.02613 -0.12667 0.02661 0.06371 0.03809 -0.01108 0.01719 -0.02531 0.00478 -0.00246 -0.00040 -0.01737 0.00000 0.00103 -0.00033 0.00065 -0.00102 0.00009 -0.00802 -0.01013 0.00038 0.00075 -0.00023 -0.02500 0.00163 0.00150 -0.00034 -0.02269 0.00136 0.00045 -0.01829 -0.11271 -0.00080 0.02172 -0.00641 -0.29042 -0.66923 0.03916 -0.01992 -0.07749 0.23786 0.21423 -0.33066 0.14325 0.13466 -0.00340 0.22045 -0.14990 -0.03839 -0.24771 -0.09081 -0.14207 -0.35582 0.24791 -0.07009 -0.01863 -0.07160 0.22011 0.53473 0.21814 0.36141 -0.86132 -0.12301 0.18570 -0.31830 0.15788 -0.18780 0.16156 -0.03638 -0.11330 -0.62445 -0.29417 0.05579 0.08123 0.00771 -0.02311 0.11923 0.00539 0.19689 -0.17251 -0.43496 -0.41958 -0.14468 0.09541 -0.14085 0.07409 -0.04686 -0.32547 -0.21991 -0.12334 -0.04979 0.56006 -0.37812 0.14959 0.86929 0.97895 1.49108 -0.58677 -0.09353 -0.75623 -0.40233 -0.03247 -0.87797 -0.03343 0.50649 -0.63965 0.51684 -0.28226 0.46580 -0.03986 0.56738 -0.27808 -0.34248 0.53319 0.32047 0.39093 -0.07060 -0.30182 -0.25594 -0.46665 -0.31996 -0.42451 -0.29087 -0.89862 -0.21910 -0.09400 0.15178 -0.13477 -0.71465 0.10368 -0.11486 -0.23809 0.56974 -0.15517 0.50657 -0.34681 -1.57240 -0.34529 -0.47332 1.72003 -0.00198 -0.06035 0.12630 0.49809 0.26962 -0.21896 -0.72809 0.08664 -0.37779 0.74078 0.47409 1.42896 1.45193 -0.11468 -0.42739 -0.06409 -0.48121 0.41976 0.01693 -0.34680 0.08951 0.17597 -0.35060 0.51211 -0.80555 -0.75885 0.95657 0.04332 0.32121 0.06151 0.64661 -0.17023 -0.03930 0.13702 -0.76040 -0.45113 0.19429 -0.01749 -0.19372 0.93490 0.81681 0.07412 -0.09567 -0.28007 0.28860 0.17987 0.07348 -0.13984 -0.12946 -0.32263 -0.27226 0.65988 -0.21868 0.32707 2.60757 -0.67660 -1.05608 -0.35373 -1.33123 -0.30585 -0.24449 0.47325 0.37035 -0.88113 -0.16499 -0.81783 -0.04796 -0.11503 -1.00083 -0.95489 -0.12093 -1.00831 -1.60310 0.29938 0.42796 1.83750 0.29698 -0.37143 1.19533 -0.42311 -0.04702 -0.05854 0.03616 -0.05898 0.00424 -0.01178 0.00812 0.01709 -0.04650 -0.04097 0.00565 0.07074 -0.00029 0.01102 0.00243 -0.00024 0.00067 0.06463 -0.00326 0.08919 0.00940 0.06072 -0.02069 -0.03607 -0.01554 -0.00385 -0.01410 0.00854 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21384 0.78297 1.03798 1.28329 1.33809 0.27287 0.49308 0.51019 0.01533 0.02024 0.02504 1.17431 0.81362 0.74227 0.49096 0.89852 0.91505 0.79023 -0.11004 0.03096 0.25537 1.17434 0.81369 0.74755 0.51028 0.90988 0.91758 0.77752 -0.26662 -0.06622 0.20849 1.17432 0.81367 0.74635 0.48447 0.90404 0.92486 0.77852 -0.23083 -0.10771 0.20506 1.17434 0.81368 0.74916 0.50293 0.91279 0.91644 0.77844 -0.18460 -0.07813 0.20961 1.17433 0.81369 0.74578 0.49288 0.87860 0.80063 0.92260 -0.10583 0.17762 -0.05477 1.17433 0.81372 0.75110 0.45236 0.91528 0.92298 0.77318 -0.36749 -0.12089 0.18992 1.17433 0.81372 0.74849 0.49437 0.91333 0.91196 0.77913 -0.07538 -0.09811 0.21109 1.17431 0.81379 0.74277 0.64361 0.93140 0.92691 0.77030 0.20738 0.34345 0.24882 1.17435 0.81378 0.75389 0.46569 0.92123 0.91505 0.77229 -0.06658 -0.37121 0.19577 1.17435 0.81388 0.74996 0.57892 0.95296 0.90822 0.76008 0.17128 0.08617 0.23408 1.17436 0.81367 0.74977 0.50047 0.87548 0.80074 0.92402 -0.18004 0.12548 -0.03494 1.17437 0.81393 0.74952 0.57469 0.91628 0.94069 0.75892 0.13834 0.19604 0.25234 1.17436 0.81392 0.75287 0.56338 0.93122 0.92597 0.75916 0.17803 0.03880 0.23424 1.17433 0.81376 0.75041 0.47216 0.88896 0.81345 0.90850 -0.24124 0.09675 -0.19392 1.17438 0.81395 0.75174 0.55733 0.88573 0.79205 0.93634 0.14760 0.21983 0.13087 1.17437 0.81397 0.75159 0.56598 0.94062 0.91051 0.76324 0.20593 0.10313 0.25102 1.17436 0.81398 0.75055 0.54696 0.91325 0.94126 0.76453 0.01887 0.18038 0.24387 1.17438 0.81397 0.75194 0.56157 0.91758 0.93529 0.76114 0.09085 0.18674 0.25014 1.17437 0.81391 0.75336 0.56856 0.91484 0.79028 0.91066 0.19818 0.21915 0.03949 1.17441 0.81410 0.75373 0.54149 0.92207 0.92792 0.75501 0.08928 0.03971 0.24348 1.17452 0.81377 0.73741 0.79610 0.77093 0.81339 0.93624 0.06699 0.23484 0.15880 1.17438 0.81404 0.75396 0.52839 0.88116 0.79468 0.94334 0.01970 0.17466 0.14155 1.17441 0.81412 0.75313 0.54276 0.90920 0.93943 0.75664 -0.03247 0.15232 0.24050 1.17441 0.81409 0.75301 0.53780 0.93453 0.91308 0.75760 0.13448 -0.00205 0.24458 1.17437 0.81395 0.75249 0.56123 0.90826 0.79144 0.91571 0.17034 0.22312 0.11034 1.17441 0.81413 0.75371 0.54126 0.93266 0.91772 0.75657 0.09126 0.03177 0.23812 1.17441 0.81410 0.75434 0.53838 0.88174 0.78034 0.94424 0.03384 0.19448 0.14655 1.17441 0.81411 0.75501 0.54457 0.88766 0.78179 0.93489 0.08224 0.20811 0.07165 0.51861 0.24727 0.51498 0.22590 0.51554 0.24968 0.51488 0.22697 0.51411 0.22288 0.51668 0.23527 0.51979 0.25790 0.51632 0.24086 0.51382 0.22335 0.51579 0.25446 0.51234 0.23627 0.51599 0.25380 0.51605 0.25574 0.51179 0.23607 0.51595 0.25366 0.51545 0.25241 0.51561 0.25072 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 Br C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.007092 -0.001243 0.273504 0.307228 0.205342 0.154467 0.495514 0.127070 -0.802722 0.425735 -0.429906 0.250974 -0.515123 -0.371959 0.516846 -0.409819 -0.480346 -0.347996 -0.443603 -0.382797 -0.261202 -0.502987 -0.225850 -0.250046 -0.261536 -0.421249 -0.251608 -0.262428 -0.254440 0.234121 0.259117 0.234781 0.258145 0.263001 0.248050 0.222315 0.242828 0.262826 0.229749 0.251389 0.230209 0.228211 0.252138 0.230395 0.232137 0.233676 0.00000 7.34803877e-01 3.17386926e-01 -3.95564007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8677 0.8067 -1.0054 2.2693 -167.0846 -162.9600 -173.1423 -1.5643 2.9932 0.5063 0.6444 4.7689 -5.4133 -1.5643 2.9932 0.5063 292.8950 102.6594 -54.9270 93.6891 17.7579 -61.2249 9.5833 7.3321 -21.8801 -23.2250 -11629.7170 -4264.5058 -1495.8865 -430.6323 376.1567 -561.7695 57.4549 342.0579 144.1441 -2635.4036 -2355.1753 -1156.4576 105.9310 113.6782 -66.8163 0 -1089.1393279 7.689E-9 8.408E-5 0.4790774,3.5455861,-4.0246634,-1.1629865,2.225379,0.3763955 C01 [X(C28H17Br1)] 0.7348039 0.3173869 -0.395564 @ -0.000135177 -0.000064593 0.000014885 0.000245033 0.000046576 -0.000023516 -0.000205100 0.000172985 0.000002844 -0.000110698 0.000175659 -0.000017439 0.000030986 -0.000123917 0.000021133 -0.000289686 -0.000123767 0.000045263 0.000055468 -0.000067293 0.000000294 0.000081907 -0.000021194 -0.000014335 -0.000026322 -0.000103451 0.000003997 0.000201155 0.000003546 -0.000022342 0.000149254 -0.000249163 0.000015256 0.000178604 0.000088331 0.000022157 -0.000276716 -0.000022497 0.000034049 -0.000048665 0.000098499 0.000015009 -0.000133198 -0.000044874 0.000262823 0.000210977 0.000131874 0.000132803 0.000045373 0.000110321 -0.000022396 0.000021299 -0.000011926 -0.000001801 -0.000014650 -0.000047374 0.000008722 0.000023464 0.000020764 -0.000131700 -0.000128548 0.000002220 0.000011758 0.000073306 0.000023871 -0.000095141 -0.000068852 -0.000029698 -0.000000403 0.000066412 0.000004529 -0.000004317 0.000073632 0.000009052 -0.000015749 0.000015675 0.000002608 -0.000110942 -0.000000434 0.000017234 -0.000005223 0.000120540 0.000062726 0.000003977 -0.000128070 -0.000057283 0.000078876 0.000087747 -0.000052111 -0.000003618 0.000056081 -0.000031860 -0.000007060 -0.000010352 0.000029186 -0.000007151 -0.000000579 0.000030109 -0.000011266 0.000015070 0.000010084 -0.000095903 -0.000049203 0.000030018 0.000007944 -0.000062457 0.000056975 0.000010157 0.000007647 0.000040908 -0.000007896 -0.000041086 -0.000019356 -0.000054856 0.000011840 -0.000057507 0.000009391 -0.000011193 -0.000010015 -0.000043788 0.000057980 -0.000034505 -0.000000640 -0.000048678 -0.000002618 0.000007024 -0.000016413 -0.000007887 -0.000069937 -0.000032178 0.000000800 -0.000001732 0.000004459 0.000005426 0.000030222 0.000004348 0.000008587 0.000030567 416.20359999999965 AuxInfo=1/0/N:27,24,25,21,28,29,19,17,18,14,20,26,13,11,16,23,9,10,7,8,5,12,15,6,3,4,22,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4s7;s8;s3;s6;s10s11;s5;s12;s6;s7;s8;s10;s12;s14;s1s15;s16s22;s17s21;s18;s15;s19s25;s20;s26s28;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264496 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C28H17Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 416.20359999999965 0 1 AuxInfo=1/0/N:27,24,25,21,28,29,19,17,18,14,20,26,13,11,16,23,9,10,7,8,5,12,15,6,3,4,22,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4s7;s8;s3;s6;s10s11;s5;s12;s6;s7;s8;s10;s12;s14;s1s15;s16s22;s17s21;s18;s15;s19s25;s20;s26s28;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4661.inp" -scrdir="/scratch/" chk=000264496-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264496 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000347 0.000098 0.097114 0.025524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165319e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2374.8513037221 325 759 325 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 46 46 46 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 0 416.20359999999965 AuxInfo=1/0/N:27,24,25,21,28,29,19,17,18,14,20,26,13,11,16,23,9,10,7,8,5,12,15,6,3,4,22,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4s7;s8;s3;s6;s10s11;s5;s12;s6;s7;s8;s10;s12;s14;s1s15;s16s22;s17s21;s18;s15;s19s25;s20;s26s28;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.319902 0.000000 7.145187 1.424545 0.000000 8.584544 2.502894 1.458640 0.000000 7.129409 1.432302 2.479138 2.889264 0.000000 4.816649 1.504481 2.538266 3.881452 2.536914 0.000000 8.562081 2.486796 2.858361 2.475990 1.453902 3.865517 0.000000 9.552141 3.839387 2.531035 1.473725 4.362623 5.068491 3.834992 0.000000 9.166675 2.849864 2.462196 1.408474 2.484099 4.354125 1.420118 2.524821 0.000000 9.254918 4.317382 2.892937 2.514246 5.201232 5.225976 4.989897 1.439904 3.817683 0.000000 6.812662 2.500147 1.452062 2.505555 3.811416 2.921507 4.310201 2.880670 3.781897 2.466516 0.000000 4.313334 2.571256 3.449253 4.774402 3.444869 1.444799 4.757342 5.877212 5.266413 5.913387 3.587591 0.000000 7.931413 3.763402 2.469020 2.876429 4.947959 4.298682 5.151745 2.496733 4.283973 1.449138 1.377716 4.884577 0.000000 6.823285 2.519685 3.813619 4.328472 1.440225 2.950514 2.485953 5.802117 3.785043 6.616710 5.019647 3.615572 6.254550 0.000000 2.970313 3.903552 4.756270 6.145348 4.746361 2.516296 6.125794 7.183903 6.682607 7.060399 4.642663 1.456594 5.875832 4.664009 0.000000 4.239285 2.510233 3.384705 4.691642 3.376774 1.399650 4.673704 5.796014 5.175644 5.852055 3.556355 2.452123 4.849121 3.573589 2.860114 0.000000 9.510861 3.796340 4.296772 3.790741 2.494236 5.031030 1.438484 5.015339 2.490852 6.283727 5.748661 5.839275 6.561378 2.839861 7.144503 5.757437 0.000000 10.952152 5.048448 3.857341 2.547577 5.292701 6.380998 4.421055 1.426891 3.000942 2.455347 4.305993 7.198218 3.784534 6.694069 8.545458 7.105161 5.311127 0.000000 10.421617 5.744145 4.319818 3.823077 6.602053 6.610724 6.279697 2.482340 5.005752 1.427024 3.761365 7.240238 2.496552 8.026550 8.324043 7.179720 7.496596 2.819164 0.000000 5.452774 2.972985 3.632126 4.717164 3.634934 2.510051 4.704971 5.751869 5.133667 5.867457 3.875293 1.435009 5.012402 3.908713 2.484098 3.773576 5.719598 6.970479 7.142162 0.000000 7.974197 3.787531 4.944736 5.153931 2.465925 4.343909 2.849825 6.598398 4.269909 7.593919 6.256820 4.933617 7.413685 1.393451 5.924648 4.887527 2.449240 7.270820 8.962957 5.063679 0.000000 1.971471 4.350373 5.216010 6.642449 5.202813 2.846294 6.621333 7.670963 7.198900 7.496600 5.031466 2.472092 6.255794 5.046622 1.436718 2.436081 7.630184 9.053407 8.744987 3.779292 6.300247 0.000000 2.889791 3.837388 4.683651 6.053889 4.671032 2.467856 6.033589 7.091242 6.582997 6.985646 4.596776 2.850254 5.825763 4.609395 2.476475 1.427628 7.051188 8.439946 8.249142 4.285029 5.865196 1.392511 0.000000 9.263198 4.295625 5.144873 4.939131 2.863728 5.224378 2.463322 6.267648 3.762752 7.453186 6.569765 5.916190 7.550068 2.456547 7.066830 5.849468 1.392595 6.672339 8.731408 5.872847 1.435350 7.501863 6.987152 0.000000 11.930576 6.293277 5.000126 3.832952 6.657068 7.536075 5.824699 2.469876 4.404620 2.833893 5.141017 8.301327 4.283024 8.072088 9.593426 8.211801 6.691370 1.404024 2.437839 8.052957 8.674318 10.088377 9.489762 8.061946 0.000000 3.270555 5.060477 5.834855 7.166707 5.825527 3.814115 7.147838 8.140864 7.697915 7.960428 5.648354 2.489279 6.772646 5.669968 1.433431 4.292934 8.103106 9.478176 9.155308 2.833084 6.823106 2.530416 3.802960 7.970533 10.479398 0.000000 11.693847 6.593218 5.193718 4.341056 7.228512 7.641167 6.635272 2.867704 5.249109 2.461483 4.927329 8.325446 3.783767 8.668529 9.500322 8.250231 7.678665 2.451709 1.401451 8.133979 9.444113 9.955815 9.410416 9.004098 1.422164 10.338987 0.000000 5.598259 4.367975 4.949542 5.979391 4.949984 3.789305 5.967155 6.904054 6.392998 6.917547 5.023943 2.467025 6.029239 5.054059 2.854594 4.919145 6.873507 8.083110 8.090602 1.395182 6.080739 4.290154 5.135118 6.927012 9.087514 2.450638 9.096076 0.000000 4.660721 5.246510 5.916477 7.101084 5.911338 4.301833 7.085262 8.024735 7.580001 7.901875 5.809072 2.857041 6.841320 5.834468 2.461968 5.127850 7.990801 9.280763 9.055181 2.447070 6.892954 3.796831 4.938173 7.913281 10.259397 1.395857 10.162410 1.429331 0.000000 10.260283 3.944382 3.466312 2.178212 3.461566 5.448590 2.155679 2.767167 1.094926 4.194650 4.678485 6.337795 4.953679 4.640101 7.763695 6.242458 2.682350 2.679272 5.165180 6.115994 4.876595 8.293015 7.657421 4.070220 4.028779 8.746610 5.110261 7.318889 8.560209 0.000000 5.806191 2.711703 2.194082 3.489271 4.139090 2.519346 4.936026 3.974767 4.651978 3.459233 1.094104 2.995083 2.147213 5.127016 3.803932 3.002713 6.352220 5.399997 4.642320 3.534122 6.463377 4.111993 3.792214 6.995002 6.205768 4.814934 5.894652 4.589041 5.142039 5.623159 0.000000 7.963776 4.649172 3.465159 3.972905 5.922380 4.925861 6.222563 3.477808 5.380535 2.191912 2.150687 5.363044 1.096575 7.167503 6.150653 5.347900 7.641065 4.645297 2.703592 5.539695 8.382837 6.465438 6.120602 8.595077 4.895573 6.951761 4.101415 6.407928 7.067293 6.034189 2.481077 0.000000 5.828279 2.752124 4.168888 4.976431 2.189984 2.576486 3.476306 6.426894 4.668033 7.057581 5.150803 3.050453 6.478897 1.094667 3.847018 3.040714 3.934518 7.454579 8.484249 3.591378 2.161522 4.144571 3.821181 3.450721 8.797130 4.855069 9.261055 4.639242 5.185925 5.602591 5.022438 7.283713 0.000000 5.067321 2.705148 3.412411 4.527199 3.406886 2.160595 4.511698 5.589034 4.948311 5.725923 3.698023 3.447642 4.874399 3.711008 3.955017 1.095053 5.553225 6.815013 7.020900 4.665315 4.905210 3.419709 2.179095 5.719619 7.913878 5.387962 8.009852 5.897355 6.198792 5.948968 3.365549 5.432103 3.394184 0.000000 10.568500 4.670302 4.924029 4.117583 3.481941 6.000767 2.187056 5.110960 2.711824 6.485833 6.350858 6.819333 6.986434 3.936506 8.163451 6.730576 1.096658 5.103992 7.566131 6.613321 3.449246 8.669024 8.062109 2.165586 6.414160 9.104396 7.545648 7.740561 8.925006 2.438418 7.073661 8.082217 5.031168 6.458408 0.000000 11.372659 5.215283 4.236860 2.791468 5.157583 6.653655 4.046678 2.191260 2.690524 3.455844 4.977926 7.506066 4.681031 6.474287 8.906174 7.403728 4.679676 1.094198 3.912977 7.237300 6.850210 9.432368 8.791773 6.070375 2.151291 9.852106 3.431917 8.370723 9.622835 2.002974 6.058808 5.618088 7.347317 7.074367 4.293573 0.000000 10.402286 6.330132 4.931674 4.690427 7.334700 6.998755 7.166403 3.467850 5.960047 2.177881 4.078088 7.533901 2.703955 8.727740 8.479719 7.487756 8.442223 3.915682 1.096580 7.488059 9.753813 8.854008 8.419050 9.629403 3.437278 9.248343 2.171922 8.343041 9.189971 6.205641 4.770527 2.446540 9.080685 7.383624 8.578505 5.009551 0.000000 6.431483 2.575532 3.067090 3.908298 3.079094 2.718273 3.901714 4.952620 4.232398 5.245184 3.572722 2.179109 4.623587 3.610737 3.471249 4.109109 4.925373 6.075927 6.526760 1.094871 4.673226 4.648002 4.912429 5.248609 7.193053 3.927947 7.395048 2.165725 3.444097 5.154586 3.553883 5.304796 3.612842 4.817895 5.734292 6.275381 6.996583 0.000000 8.025231 4.677284 5.924752 6.226956 3.458978 4.981110 3.945374 7.679850 5.365479 8.640527 7.175303 5.426328 8.385620 2.161018 6.217242 5.396903 3.434540 8.366406 10.022599 5.604974 1.095618 6.527023 6.174056 2.192298 9.769930 7.022099 10.531585 6.476447 7.138511 5.952438 7.274975 9.319776 2.491478 5.470530 4.346438 7.935013 10.788410 5.364936 0.000000 2.968456 4.698486 5.477858 6.793099 5.464034 3.449851 6.772716 7.777448 7.313349 7.634644 5.341920 3.943579 6.482781 5.349700 3.466933 2.188576 7.737986 9.099921 8.843555 5.378407 6.517547 2.164516 1.093393 7.635670 10.113182 4.692164 10.003351 6.204593 5.915339 8.358072 4.552114 6.710679 4.571451 2.501960 8.730894 9.457515 8.970947 5.987678 6.758614 0.000000 10.164720 5.391073 6.215131 5.913050 3.959085 6.289854 3.458846 7.176905 4.652158 8.421877 7.648577 6.936641 8.594970 3.440949 8.040236 6.870893 2.164136 7.440434 9.656594 6.849681 2.193897 8.464566 7.960488 1.095472 8.801984 8.890831 9.831979 7.825086 8.799274 4.773208 8.089724 9.651306 4.345453 6.713525 2.502712 6.730353 10.589492 6.227583 2.514690 8.566703 0.000000 12.982101 7.210511 5.976629 4.713372 7.433917 8.513004 6.456734 3.457447 5.054353 3.929491 6.212360 9.290772 5.378624 8.814045 10.612556 9.194721 7.147223 2.167883 3.430262 8.994311 9.289498 11.121009 10.501646 8.538274 1.095602 11.491804 2.185278 10.014892 11.229263 4.470268 7.285029 5.973812 9.608135 8.856866 6.711735 2.467992 4.343779 8.086554 10.379782 11.115757 9.179065 0.000000 2.764397 6.031887 6.811556 8.179402 6.799999 4.693704 8.159286 9.131792 8.732964 8.879348 6.536257 3.477395 7.627396 6.554697 2.182362 4.934126 9.093137 10.491155 10.039289 3.927349 7.676764 2.767193 4.153882 8.890761 11.466571 1.094265 11.266004 3.445400 2.164589 9.792985 5.622325 7.709429 5.656300 6.011201 10.114962 10.891310 10.060105 5.022211 7.779586 4.862659 9.785551 12.494770 0.000000 12.592795 7.668560 6.260420 5.436383 8.323645 8.675299 7.716773 3.963012 6.321765 3.455684 5.896079 9.326820 4.667448 9.763713 10.461064 9.253479 8.728038 3.442411 2.172767 9.120435 10.533421 10.905317 10.372427 10.066778 2.187728 11.262183 1.095329 10.026569 11.069864 6.121377 6.810368 4.798185 10.349338 9.006504 8.543697 4.329938 2.510230 8.401005 11.622207 10.936401 10.872265 2.517821 12.165229 0.000000 6.653336 4.997277 5.445356 6.280683 5.449383 4.671836 6.272027 7.115739 6.625634 7.179784 5.574217 3.458901 6.440800 5.605358 3.949801 5.893271 7.090231 8.179138 8.274319 2.163686 6.490997 5.385399 6.204090 7.190454 9.136816 3.437612 9.184850 1.095257 2.190214 7.449658 5.289754 6.835190 5.338586 6.821385 7.864058 8.428827 8.554947 2.499162 6.901786 7.281017 8.025260 10.005819 4.344017 10.081380 0.000000 5.227957 6.312489 6.939351 8.079896 6.934183 5.397171 8.064576 8.949641 8.550216 8.788517 6.786069 3.952373 7.738924 6.810540 3.453414 6.198740 8.917181 10.174454 9.878740 3.434953 7.790258 4.688136 5.915974 8.802031 11.108880 2.161815 10.978426 2.190276 1.095366 9.497761 6.120395 7.897349 6.161080 7.276917 9.828664 10.522334 9.966848 4.344471 7.969114 6.844096 9.639625 12.064274 2.493685 11.848804 2.516887 0.000000 C28H17Br 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 0 416.20359999999965 AuxInfo=1/0/N:27,24,25,21,28,29,19,17,18,14,20,26,13,11,16,23,9,10,7,8,5,12,15,6,3,4,22,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:46BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4s7;s8;s3;s6;s10s11;s5;s12;s6;s7;s8;s10;s12;s14;s1s15;s16s22;s17s21;s18;s15;s19s25;s20;s26s28;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2235818 0.0790284 0.0671032 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= 110860 LenC2= 18429 LenP2D= 57408. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 1.24D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 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= 314 315 315 315 315 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1088.82280526775 -1088.94698481652 -0.124179548771 -1089.11713942172 -0.170154605198 -1089.12081121664 -0.003671794915 -1089.13855649189 -0.017745275255 -1089.13936014226 -0.000803650367 -1089.13940434410 -0.000044201837 -1089.13941825712 -0.000013913030 -1089.13942100169 -0.000002744562 -1089.13942131189 -0.000000310205 -1089.13942137331 -0.000000061415 -1089.13942137741 -0.000000004104 -1089.13942137839 -0.000000000980 -1089.13942137857 -0.000000000181 -1089.13942137851 0.000000000065 -1089.13942138 15 1.074552539401e+03 -7.271448001312e+03 2.732904736811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 339949 IEndB= 339949 NGot= 402653184 MDV= 402435826 LenX= 402435826 LenY= 402329760 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652395 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 1.32D+03 1.87D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.37D+02 2.52D+00. 138 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.66D+00 1.30D-01. 138 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.19D-03 2.56D-03. 113 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.91D-07 4.96D-05. 23 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 5.82D-11 5.40D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.35D-14 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 691 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 358.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.449 34.862 374.515 -2.674 -1.955 226.217 910.909 70.418 803.608 -19.434 -3.829 470.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13207S 2018-02-26T20:37:28.000+01:00 -9.96702 -9.93583 -9.93182 -9.92857 -9.92512 -9.92436 -9.92404 -9.92380 -9.92341 -9.92286 -9.92203 -9.92005 -9.91911 -9.91577 -9.91477 -9.91421 -9.91244 -9.91139 -9.91126 -9.91075 -9.91061 -9.91055 -9.91046 -9.91034 -9.90966 -9.90929 -9.90752 -9.90678 -0.81951 -0.80851 -0.79010 -0.76834 -0.76288 -0.75094 -0.72902 -0.71985 -0.69557 -0.69284 -0.68522 -0.67992 -0.66212 -0.65769 -0.63660 -0.58949 -0.57665 -0.57273 -0.56833 -0.55938 -0.54811 -0.54020 -0.51589 -0.49950 -0.47781 -0.46781 -0.46705 -0.46286 -0.45437 -0.44688 -0.43195 -0.41761 -0.41055 -0.40891 -0.39753 -0.39071 -0.38884 -0.38704 -0.38552 -0.38074 -0.37186 -0.36882 -0.36329 -0.36262 -0.36189 -0.35150 -0.34126 -0.34054 -0.33536 -0.31831 -0.31397 -0.30986 -0.30918 -0.30451 -0.30344 -0.29602 -0.28407 -0.27938 -0.27885 -0.26133 -0.25616 -0.24560 -0.24503 -0.23609 -0.22823 -0.20497 -0.20116 -0.18351 -0.09276 -0.08376 -0.07044 -0.05405 -0.04964 -0.04204 -0.02772 -0.01754 -0.00893 0.01653 0.03288 0.04135 0.05164 0.05435 0.05883 0.08689 0.09747 0.10056 0.10809 0.10982 0.11374 0.11787 0.12036 0.12430 0.12673 0.12864 0.13292 0.13622 0.13754 0.14088 0.14574 0.15293 0.15754 0.16612 0.17152 0.17533 0.19214 0.19888 0.20276 0.20543 0.20793 0.21294 0.21547 0.21859 0.22258 0.22490 0.22723 0.23942 0.24080 0.24171 0.24674 0.25063 0.25411 0.25671 0.26398 0.26744 0.27450 0.27600 0.28129 0.29035 0.29521 0.29867 0.31011 0.31444 0.31661 0.32118 0.32378 0.32981 0.33148 0.33332 0.33611 0.33920 0.34237 0.34530 0.34840 0.35064 0.35638 0.36034 0.36169 0.36792 0.36889 0.37640 0.37743 0.37883 0.38193 0.38408 0.38621 0.38810 0.39001 0.39538 0.39929 0.40265 0.40394 0.40772 0.41158 0.41601 0.41792 0.42093 0.42226 0.42555 0.43254 0.43661 0.44584 0.44845 0.44962 0.45354 0.45987 0.46624 0.47485 0.48757 0.49436 0.49501 0.50911 0.51186 0.51716 0.52138 0.52732 0.53739 0.54509 0.55097 0.55978 0.56426 0.56765 0.57977 0.58621 0.59253 0.59350 0.60243 0.60471 0.61054 0.62267 0.62430 0.63732 0.63929 0.64165 0.64791 0.65538 0.66735 0.67262 0.68814 0.69443 0.70301 0.71949 0.73781 0.74614 0.76590 0.77394 0.79063 0.81280 0.83096 0.84779 0.85366 0.86678 0.89420 0.90854 0.91630 0.92389 0.92991 0.94160 0.95354 0.96283 0.96370 0.97396 0.97744 0.99188 0.99410 0.99568 1.00798 1.01980 1.02234 1.03121 1.04006 1.07293 1.09101 1.12151 1.12934 1.14345 1.14464 1.16211 1.18800 1.19162 1.20955 1.21530 1.22928 1.24076 1.25240 1.26350 1.27154 1.27847 1.29828 1.31497 1.32281 1.34017 1.38706 1.42352 1.44444 1.47274 1.48911 1.51041 1.53002 7.97765 22.24668 22.40153 22.43941 22.47599 22.48583 22.53233 22.56761 22.57390 22.57602 22.59029 22.60346 22.61592 22.64483 22.65998 22.67435 22.67821 22.69313 22.70192 22.71699 22.72421 22.75220 22.76133 22.76888 22.77947 22.78980 22.79659 22.81170 22.84445 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 Br C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.007054 -0.001303 0.273575 0.307375 0.205096 0.154389 0.495558 0.127020 -0.802839 0.425617 -0.429977 0.251091 -0.515156 -0.371815 0.516754 -0.409815 -0.480368 -0.347927 -0.443619 -0.382978 -0.261189 -0.502917 -0.225838 -0.250090 -0.261490 -0.421255 -0.251596 -0.262363 -0.254478 0.234169 0.259169 0.234802 0.258142 0.263044 0.248063 0.222333 0.242855 0.262939 0.229751 0.251372 0.230240 0.228218 0.252174 0.230406 0.232111 0.233694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.007054 -0.001303 0.273575 0.307375 0.205096 0.154389 0.495558 0.127020 -0.568670 0.425617 -0.170807 0.251091 -0.280355 -0.113672 0.516754 -0.146771 -0.232305 -0.125594 -0.200764 -0.120039 -0.031438 -0.502917 0.025534 -0.019850 -0.033271 -0.169081 -0.021190 -0.030252 -0.020784 0.00000 -8.13898197e-01 2.15323709e-01 2.98386379e-01 4.74449414e+02 3.48621512e+01 3.74514924e+02 -2.67398505e+00 -1.95491998e+00 2.26217097e+02 -1.6088 -0.0005 0.0003 0.0006 6.2423 7.4025 11.3386 28.4563 38.6133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5438 28.2657 38.5271 67.1257 73.7301 101.2645 123.7436 128.9696 137.2411 164.4871 168.8671 187.7970 191.7348 218.8808 284.5274 297.2564 310.0407 329.3131 346.6482 373.8030 412.2671 420.1968 427.4842 446.4269 463.5994 467.8902 507.9612 514.6593 518.1794 520.8704 538.2967 546.2162 571.9770 578.0069 601.8036 631.0561 640.2994 645.3037 656.3513 664.9258 707.2847 747.2573 759.4255 763.1493 769.6971 779.7621 784.9701 787.5579 790.1693 812.5990 815.2014 841.5305 854.4934 865.8172 872.5930 885.8342 889.9192 890.8931 920.4110 936.4846 951.9091 958.0244 967.1994 971.5067 973.7555 985.9041 993.9792 994.4890 999.8452 1024.7676 1027.4808 1039.3676 1046.9663 1100.3180 1115.2433 1135.8592 1156.3775 1166.2955 1175.1912 1175.8352 1179.5815 1197.0673 1218.8634 1225.2268 1236.0793 1251.4371 1261.8196 1268.7711 1282.9930 1326.8262 1343.0971 1345.7983 1370.1836 1378.6841 1394.3431 1395.2693 1407.0518 1414.6977 1427.9076 1435.7756 1439.7678 1449.4293 1457.4229 1485.4135 1505.1076 1510.4456 1544.1414 1568.6673 1572.5073 1584.2020 1588.6555 1617.2229 1621.8426 1623.1444 1630.8654 3120.1738 3121.4929 3125.1679 3131.8472 3131.9891 3132.8379 3139.7136 3142.3294 3143.1039 3149.2086 3151.4038 3156.7702 3157.9479 3163.7353 3165.3103 3169.0343 3171.1663 5.9236 8.8217 5.5066 4.4757 4.5647 5.2102 5.6864 4.5772 4.9601 4.6645 6.9483 5.4546 6.0296 4.7284 4.8191 4.9557 4.6616 5.6723 5.9929 5.3433 3.6155 3.3415 3.3610 5.0761 3.5040 3.4050 6.1172 5.2071 3.8443 7.2524 3.6907 6.0428 2.8892 7.0357 3.7296 6.6523 4.5072 5.6889 5.0107 4.8440 3.1485 5.5609 1.3116 1.3197 4.7394 1.6331 5.1422 3.1486 2.8256 2.0611 2.0937 1.6687 1.9904 3.2356 1.6790 4.5114 1.7605 1.8377 5.3205 2.1974 1.4880 1.3870 4.0911 1.4361 1.4450 1.3439 1.3374 1.3765 1.3345 2.2746 2.8547 2.5397 2.6060 2.2556 2.2102 1.7635 1.4271 1.3640 1.1326 1.1288 1.0947 1.6547 1.6549 2.0568 1.7857 1.7019 1.5777 1.8263 1.9974 2.4296 3.8479 2.4587 2.8854 2.7073 5.4922 4.8361 2.6603 2.4834 3.1559 3.5360 3.7125 3.1065 2.7683 3.0261 3.4611 4.0578 6.6160 7.4539 7.7941 6.5041 5.6794 6.2270 6.3887 6.4631 6.6522 1.0866 1.0868 1.0875 1.0853 1.0888 1.0883 1.0911 1.0899 1.0890 1.0944 1.0927 1.0950 1.0960 1.1003 1.0995 1.1002 1.0956 0.0003 0.0042 0.0048 0.0119 0.0146 0.0315 0.0513 0.0449 0.0550 0.0744 0.1167 0.1133 0.1306 0.1335 0.2299 0.2580 0.2640 0.3624 0.4243 0.4399 0.3621 0.3476 0.3619 0.5960 0.4437 0.4392 0.9300 0.8126 0.6082 1.1593 0.6301 1.0622 0.5569 1.3849 0.7958 1.5608 1.0887 1.3957 1.2718 1.2618 0.9280 1.8295 0.4457 0.4528 1.6543 0.5850 1.8669 1.1506 1.0394 0.8019 0.8198 0.6963 0.8563 1.4291 0.7532 2.0858 0.8215 0.8593 2.6556 1.1354 0.7944 0.7500 2.2549 0.7986 0.8073 0.7696 0.7785 0.8021 0.7860 1.4074 1.7757 1.6165 1.6830 1.6090 1.6197 1.3406 1.1244 1.0931 0.9216 0.9195 0.8974 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