Gaussian 09 GINC-KIMIK2133 CBGUSER 000038404 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 490.0402999999997 0 1 AuxInfo=1/0/N:16,17,21,27,26,25,24,15,19,14,9,10,12,13,11,23,22,20,18,28,1,2,8,7,6,4,5,3/E:(1,2)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1/rA:51BrBrOOO1NN2N2CCC3CCC3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s1s9;s2s10;s11;s11;s12;s13;s3s14;s15;s7s18s19;s3;s8;s22;s22;s23;s24;s25s26;s4s5s23;s9;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s21;s21;s21;s24;s25;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3056.inp" -scrdir="/scratch/" chk=000038404.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000038404 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 79 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 12 13 18 21 28 51 28 9 10 11 8 20 22 12 29 30 13 31 32 14 15 16 33 17 34 18 35 19 36 37 38 39 40 41 42 20 20 43 44 45 46 23 24 25 28 26 47 27 48 27 49 50 1.9629 1.9631 1.3628 1.426 1.3602 0.981 1.2338 1.4442 1.4637 1.4015 1.253 1.4 1.4055 1.5249 1.0969 1.0982 1.5249 1.0983 1.0966 1.3995 1.3993 1.5224 1.0938 1.5223 1.0938 1.395 1.0859 1.3947 1.0857 1.0944 1.0959 1.096 1.0944 1.0959 1.0959 1.3949 1.3948 1.0868 1.0933 1.0946 1.0948 1.3926 1.3926 1.395 1.457 1.3949 1.0869 1.395 1.0869 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 18 28 9 9 10 8 7 6 6 6 12 12 29 6 6 6 13 13 31 6 6 14 1 1 1 9 9 16 2 2 2 10 10 17 11 11 18 11 11 19 12 12 12 37 37 38 13 13 13 40 40 41 3 3 14 15 15 20 7 7 18 3 3 3 44 44 45 8 8 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 4 4 5 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 51 10 11 11 20 22 12 29 30 29 30 30 13 31 32 31 32 32 14 15 15 9 16 33 16 33 33 10 17 34 17 34 34 18 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 20 20 20 43 43 18 19 19 44 45 46 45 46 46 23 24 24 25 28 28 26 47 47 27 48 48 27 49 49 26 50 50 5 23 23 117.0067 111.8512 118.5481 121.408 120.0407 109.9146 109.9393 110.3615 111.0151 110.6145 111.3243 109.1907 104.1697 110.3427 110.1744 110.9921 109.1582 111.761 104.2396 120.3166 120.3063 119.3771 108.2846 108.194 104.3736 113.383 112.3339 109.7851 108.2787 108.1884 104.2978 113.3887 112.4463 109.7439 120.2996 121.9101 117.7796 120.3197 122.1078 117.564 111.5367 111.0767 111.497 107.0929 107.9669 107.4578 111.5129 111.0832 111.4988 107.1071 107.9633 107.4639 119.2388 120.7637 119.9975 119.9982 119.3849 120.6156 120.5919 119.4001 120.008 108.2465 110.6876 110.4876 108.6236 108.6601 110.0707 120.7449 118.9205 120.3346 119.8255 121.3544 118.8201 119.8355 120.7012 119.4633 119.9983 121.7992 118.1974 119.9974 119.9981 120.0045 120.0087 120.0164 119.9746 122.3125 112.3709 125.3166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 51 51 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 20 8 8 7 7 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 15 15 6 6 14 14 1 1 1 9 9 9 33 33 33 2 2 2 10 10 10 34 34 34 11 11 35 35 11 11 36 36 3 3 14 14 15 15 43 43 8 8 24 24 8 8 23 23 22 22 28 28 22 22 25 25 22 22 47 47 23 23 48 48 24 24 49 49 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 18 18 21 21 21 28 28 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 26 26 26 26 27 27 27 27 27 27 27 27 14 20 44 45 46 5 23 12 29 30 12 29 30 13 31 32 13 31 32 14 15 14 15 22 18 19 23 24 1 16 33 1 16 33 1 16 33 2 17 34 2 17 34 2 17 34 18 35 18 35 19 36 19 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 20 3 20 20 43 20 43 7 19 7 19 7 18 7 18 25 28 25 28 26 47 26 47 27 48 27 48 4 5 4 5 27 49 27 49 26 50 26 50 25 50 25 50 -90.0175 90.0047 -179.6257 -60.6834 61.5043 -0.0257 -179.9589 -116.8369 119.2388 4.1081 62.5201 -61.4041 -176.5349 -118.1024 2.5022 117.442 62.5316 -176.8639 -61.9241 -149.9903 30.002 29.3573 -150.6504 179.9893 90.0436 -90.0084 -89.9891 90.0025 178.6348 58.5599 -66.6322 -57.6195 -177.6944 57.1134 56.8443 -63.2306 171.5772 178.6321 58.5647 -66.6683 57.4209 -62.6465 172.1205 -57.3546 -177.4219 57.345 -179.9923 1.2211 0.0153 -178.7713 179.9942 1.082 -0.0134 -178.9256 174.3463 54.9573 -64.8668 -65.5273 175.0837 55.2596 61.0222 -58.3668 -178.1909 174.4481 55.0526 -64.7849 -65.4332 175.1713 55.3338 61.2375 -58.158 -177.9955 -179.999 -0.0211 -1.1632 178.8147 0.0174 -179.5514 178.9779 -0.5908 -0.0498 -179.9975 179.9726 0.0248 -179.9714 -0.023 -0.408 179.5404 179.9886 -0.0153 -0.0029 179.9932 -179.9804 0.0416 0.0112 -179.9668 -0.0035 179.16 -179.9997 -0.8361 149.9394 -29.9914 -30.0645 150.0047 -0.0132 -179.9579 179.9651 0.0204 0.0015 179.8095 -179.1918 0.6161 0.0068 -179.8012 179.9516 0.1435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113202 LenC2= 18506 LenP2D= 55737. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 328 RedAO= T EigKep= 2.83D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00343 0.00432 0.00460 0.00471 0.00473 0.00902 0.01058 0.01112 0.01241 0.01652 0.01798 0.01967 0.01998 0.02027 0.02089 0.02116 0.02133 0.02146 0.02154 0.02157 0.02159 0.02166 0.02172 0.02182 0.02208 0.02227 0.02354 0.02385 0.02458 0.02718 0.03784 0.03813 0.04163 0.04407 0.05035 0.05152 0.05183 0.05535 0.05550 0.05580 0.05638 0.05783 0.05792 0.06047 0.07742 0.09229 0.09373 0.10109 0.10223 0.10345 0.10774 0.12810 0.13060 0.14297 0.15361 0.15494 0.15895 0.15968 0.15975 0.15994 0.15999 0.16000 0.16000 0.16000 0.16003 0.16007 0.16008 0.16021 0.16039 0.16091 0.16185 0.16701 0.17067 0.17134 0.21915 0.22021 0.22098 0.22324 0.22470 0.22905 0.23032 0.23532 0.23609 0.24023 0.24341 0.24665 0.24752 0.25018 0.25286 0.25422 0.25697 0.27956 0.29112 0.29918 0.29995 0.30140 0.30210 0.32475 0.33862 0.33879 0.33929 0.34072 0.34132 0.34139 0.34140 0.34171 0.34304 0.34308 0.34346 0.34381 0.34526 0.34550 0.35029 0.35178 0.35195 0.35226 0.35264 0.35288 0.35333 0.35635 0.36237 0.37057 0.38437 0.39290 0.40342 0.41671 0.42330 0.42366 0.42826 0.43992 0.45454 0.45548 0.45868 0.46227 0.46453 0.46567 0.46815 0.46922 0.47344 0.49245 0.51156 0.52076 0.53400 0.83326 0.88052 0.90796 RFO step: Lambda=-5.34740889D-08. 1 2 0.00067656 0.00000026 0.00000017 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 3.88600 3.88478 2.62150 2.78949 2.67337 1.88175 2.36911 2.79223 2.79173 2.65889 2.48509 2.66620 2.68460 2.92882 2.08706 2.08487 2.92929 2.08504 2.08758 2.68032 2.72364 2.88957 2.08223 2.88963 2.08196 2.67537 2.06413 2.62643 2.06567 2.09255 2.08305 2.08662 2.09254 2.08297 2.08690 2.72095 2.70616 2.06790 2.08150 2.07970 2.08465 2.71370 2.68694 2.68370 2.81506 2.65879 2.06838 2.66419 2.06737 2.67587 2.06979 2.06897 2.14372 1.88529 2.06241 2.11288 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0.00037 0.00020 0.00005 -0.00023 -0.00006 -0.00016 0.00000 -0.00022 -0.00038 -0.00019 -0.00035 0.00020 0.00013 0.00017 0.00011 0.00006 -0.00001 0.00019 0.00012 0.00149 0.00166 0.00134 0.00151 -0.00001 0.00001 0.00006 0.00008 0.00011 0.00006 0.00018 0.00013 -0.00014 -0.00009 -0.00015 -0.00011 3.88603 3.88480 2.62147 2.78943 2.67351 1.88174 2.36913 2.79220 2.79177 2.65887 2.48510 2.66615 2.68451 2.92880 2.08706 2.08486 2.92927 2.08504 2.08757 2.68032 2.72363 2.88956 2.08223 2.88961 2.08195 2.67534 2.06412 2.62642 2.06568 2.09254 2.08303 2.08661 2.09253 2.08296 2.08689 2.72093 2.70620 2.06789 2.08149 2.07971 2.08466 2.71383 2.68696 2.68374 2.81492 2.65877 2.06838 2.66416 2.06736 2.67586 2.06979 2.06896 2.14373 1.88520 2.06241 2.11278 2.10791 2.00771 2.00771 1.94977 1.93439 1.89891 1.91608 1.89917 1.86305 1.94931 1.90192 1.92942 1.89911 1.91618 1.86568 2.11790 2.11026 2.05495 1.85849 1.90630 1.79422 2.00850 1.93536 1.94607 1.85793 1.90590 1.79477 2.00689 1.93684 1.94675 2.13061 2.13584 2.01670 2.09870 2.11071 2.07375 1.90746 1.93710 1.94579 1.88294 1.89906 1.89004 1.90710 1.93724 1.94537 1.88261 1.89973 1.89036 1.96001 2.22734 2.09563 2.14230 2.10506 2.03573 2.08995 2.14939 2.04367 1.81156 1.93974 1.92338 1.94352 1.94218 1.90260 2.20659 1.99911 2.07745 2.07472 2.15115 2.05033 2.11463 2.04993 2.11814 2.11756 2.06693 2.09847 2.09175 2.09233 2.09908 2.08785 2.09289 2.10224 2.10215 1.94071 2.23694 -2.86925 0.29481 2.95253 -1.23977 0.87134 -0.04055 3.01960 -1.77181 2.36857 0.32520 1.35611 -0.78670 -2.83006 -1.77306 0.32557 2.37106 1.38217 -2.80239 -0.75690 -3.09188 0.06264 0.03569 -3.09298 3.09206 3.02962 -0.09089 -0.52982 2.60318 -3.02777 1.14061 -1.08844 -0.87456 -2.98936 1.06477 1.15855 -0.95625 3.09788 -3.02539 1.14491 -1.08503 1.15751 -0.95537 3.09787 -0.87878 -2.99166 1.06158 3.14006 -0.01062 -0.01406 3.11845 -3.13913 0.01125 0.01493 -3.11787 3.11109 1.03650 -1.07210 -1.08352 3.12508 1.01648 1.14013 -0.93446 -3.04306 3.10914 1.03510 -1.07371 -1.08756 3.12158 1.01277 1.13738 -0.93666 -3.04547 -3.13042 -0.00938 0.01968 3.14072 0.00787 3.13400 3.14086 -0.01619 0.02684 -3.13457 -3.09074 0.03103 3.09027 -0.03076 -0.03643 3.12572 3.05750 -0.21422 -0.07515 2.93631 -3.07102 0.03799 0.06266 -3.11151 0.03789 -3.12703 -2.98108 0.13719 2.57338 -0.65754 -0.69665 2.35561 -0.01081 3.12417 -3.11854 0.01643 0.01400 3.13387 -3.10385 0.01602 -0.02797 3.13546 3.12027 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.003991 0.000677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.283601e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 12 13 18 21 28 51 28 9 10 11 8 20 22 12 29 30 13 31 32 14 15 16 33 17 34 18 35 19 36 37 38 39 40 41 42 20 20 43 44 45 46 23 24 25 28 26 47 27 48 27 49 50 2.0564 2.0557 1.3872 1.4761 1.4147 0.9958 1.2537 1.4776 1.4773 1.407 1.3151 1.4109 1.4206 1.5499 1.1044 1.1033 1.5501 1.1034 1.1047 1.4184 1.4413 1.5291 1.1019 1.5291 1.1017 1.4157 1.0923 1.3898 1.0931 1.1073 1.1023 1.1042 1.1073 1.1023 1.1043 1.4399 1.432 1.0943 1.1015 1.1005 1.1031 1.436 1.4219 1.4202 1.4897 1.407 1.0945 1.4098 1.094 1.416 1.0953 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 18 28 9 9 10 8 7 6 6 6 12 12 29 6 6 6 13 13 31 6 6 14 1 1 1 9 9 16 2 2 2 10 10 17 11 11 18 11 11 19 12 12 12 37 37 38 13 13 13 40 40 41 3 3 14 15 15 20 7 7 18 3 3 3 44 44 45 8 8 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 4 4 5 3 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 51 10 11 11 20 22 12 29 30 29 30 30 13 31 32 31 32 32 14 15 15 9 16 33 16 33 33 10 17 34 17 34 34 18 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 20 20 20 43 43 18 19 19 44 45 46 45 46 46 23 24 24 25 28 28 26 47 47 27 48 48 27 49 49 26 50 50 5 23 23 122.826 108.0193 118.1676 121.0594 120.768 115.0278 115.0287 111.7151 110.8339 108.7982 109.7841 108.814 106.7431 111.6841 108.9739 110.5472 108.8123 109.7879 106.8977 121.3401 120.9172 117.7388 106.4869 109.2224 102.8036 115.0774 110.8849 111.5017 106.4561 109.1992 102.8354 114.9838 110.9694 111.5408 122.077 122.3735 115.5476 120.2462 120.9373 118.8146 109.2918 110.9882 111.4849 107.8828 108.8083 108.2904 109.2702 110.9965 111.4598 107.8654 108.8466 108.3092 112.2972 127.6221 120.0681 122.7456 120.6104 116.6385 119.7481 123.1471 117.0946 103.7947 111.1396 110.2005 111.3566 111.2768 109.0117 126.4177 114.5475 119.033 118.8759 123.2472 117.4772 121.1554 117.4562 121.3615 121.3231 118.4322 120.2313 119.8497 119.8821 120.2671 119.626 119.9135 120.4488 120.4523 111.1959 128.1566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 18 18 18 51 51 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 20 8 8 7 7 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 15 15 6 6 14 14 1 1 1 9 9 9 33 33 33 2 2 2 10 10 10 34 34 34 11 11 35 35 11 11 36 36 3 3 14 14 15 15 43 43 8 8 24 24 8 8 23 23 22 22 28 28 22 22 25 25 22 22 47 47 23 23 48 48 24 24 49 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 18 18 21 21 21 28 28 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 26 26 26 26 27 27 27 27 27 27 27 14 20 44 45 46 5 23 12 29 30 12 29 30 13 31 32 13 31 32 14 15 14 15 22 18 19 23 24 1 16 33 1 16 33 1 16 33 2 17 34 2 17 34 2 17 34 18 35 18 35 19 36 19 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 20 3 20 20 43 20 43 7 19 7 19 7 18 7 18 25 28 25 28 26 47 26 47 27 48 27 48 4 5 4 5 27 49 27 49 26 50 26 50 25 50 25 -164.4149 16.8895 169.1826 -71.0171 49.9419 -2.3203 173.0034 -101.5107 135.7122 18.6385 77.6828 -45.0942 -162.168 -101.5987 18.6449 135.8461 79.2054 -160.5511 -43.3498 -177.1454 3.5931 2.0272 -177.2343 177.1586 173.5782 -5.2235 -30.3632 149.146 -173.4695 65.3602 -62.3513 -50.0958 -171.2662 61.0224 66.3906 -54.7798 177.5088 -173.3229 65.6172 -62.1444 66.339 -54.721 177.5175 -50.3344 -171.3944 60.8441 179.9078 -0.6093 -0.808 178.6749 -179.8539 0.6553 0.8587 -178.6321 178.251 59.3864 -61.4264 -62.0795 179.0558 58.2431 65.3209 -53.5437 -174.3565 178.1485 59.3139 -61.5114 -62.3011 178.8643 58.0391 65.172 -53.6625 -174.4878 -179.3415 -0.5352 1.1426 179.9489 0.4469 179.5651 179.9484 -0.9334 1.5077 -179.6193 -177.0978 1.7752 177.0726 -1.7587 -2.0784 179.0903 175.1948 -12.2526 -4.2945 168.2581 -175.968 2.1689 3.5802 -178.2829 2.1675 -179.1648 -170.8145 7.8533 147.3583 -37.7695 -39.9918 134.8804 -0.619 179.0009 -178.6828 0.937 0.7959 179.5541 -177.8481 0.9101 -1.5947 179.6539 178.7869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.0402999999997 AuxInfo=1/0/N:16,17,21,27,26,25,24,15,19,14,9,10,12,13,11,23,22,20,18,28,1,2,8,7,6,4,5,3/E:(1,2)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1/rA:51BrBrOOO1NN2N2CCC3CCC3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s1s9;s2s10;s11;s11;s12;s13;s3s14;s15;s7s18s19;s3;s8;s22;s22;s23;s24;s25s26;s4s5s23;s9;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s21;s21;s21;s24;s25;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1385177 0.0570832 0.0436900 -14.02379 -10.04158 -9.96493 -9.96056 -9.95550 -9.95212 -9.95051 -9.94783 -9.94505 -9.94471 -9.93363 -9.92850 -9.92264 -9.92152 -9.91962 -9.91540 -9.91081 -9.90454 -9.90417 -9.89961 -9.89536 -1.04108 -1.00745 -0.98432 -0.95146 -0.89090 -0.82298 -0.79478 -0.78572 -0.77228 -0.74821 -0.72279 -0.70394 -0.69817 -0.69368 -0.67489 -0.65734 -0.65295 -0.63504 -0.62321 -0.59992 -0.57678 -0.56942 -0.55974 -0.53919 -0.53606 -0.52072 -0.50216 -0.48088 -0.47727 -0.46587 -0.45435 -0.45206 -0.44590 -0.43620 -0.43197 -0.42736 -0.42253 -0.41852 -0.40988 -0.40573 -0.40432 -0.40109 -0.39711 -0.39367 -0.39209 -0.37920 -0.37233 -0.36329 -0.35452 -0.35141 -0.34675 -0.34210 -0.33960 -0.33665 -0.33356 -0.33178 -0.32893 -0.32133 -0.32041 -0.31585 -0.31224 -0.29905 -0.28453 -0.25907 -0.25201 -0.24850 -0.24538 -0.24447 -0.24076 -0.24008 -0.23459 -0.22799 -0.22343 -0.19612 -0.17165 -0.10689 -0.08479 -0.04860 -0.04766 -0.03690 -0.03440 -0.02373 -0.00665 0.02221 0.03251 0.03635 0.03694 0.03806 0.05145 0.05804 0.06347 0.08392 0.08824 0.09336 0.09496 0.09766 0.10080 0.10489 0.11216 0.11493 0.11775 0.12035 0.12502 0.12982 0.13562 0.13966 0.14194 0.14690 0.14841 0.15704 0.16459 0.16491 0.16973 0.17276 0.17420 0.17970 0.18154 0.18538 0.19180 0.19696 0.19962 0.20473 0.20697 0.21135 0.21653 0.21769 0.22255 0.22766 0.23586 0.24370 0.25019 0.25244 0.25885 0.26118 0.26562 0.26788 0.27124 0.27579 0.27845 0.28749 0.28924 0.29422 0.30160 0.30597 0.30763 0.31889 0.32948 0.33326 0.33759 0.34256 0.34302 0.34569 0.35258 0.35774 0.36149 0.36354 0.36460 0.37022 0.37298 0.37854 0.38431 0.38570 0.38646 0.39585 0.40030 0.40604 0.40873 0.41054 0.41562 0.41946 0.42175 0.42550 0.43528 0.44151 0.44456 0.44741 0.45143 0.45458 0.45818 0.45978 0.46258 0.46864 0.47124 0.47956 0.48484 0.48707 0.49114 0.50005 0.51503 0.52293 0.52711 0.53598 0.54191 0.55936 0.57823 0.58106 0.58867 0.59068 0.60894 0.61392 0.61784 0.63118 0.63203 0.63950 0.64441 0.65361 0.65667 0.66826 0.67276 0.70923 0.71654 0.71858 0.74506 0.76184 0.77366 0.78774 0.80727 0.81558 0.83203 0.83791 0.84494 0.87229 0.87925 0.88261 0.90302 0.90976 0.91722 0.92010 0.93357 0.94260 0.94879 0.96394 0.97070 0.97970 0.98758 1.00072 1.01019 1.01792 1.02721 1.04155 1.04848 1.05570 1.07242 1.07820 1.09074 1.09438 1.10258 1.12003 1.12496 1.12699 1.13206 1.13543 1.16056 1.16484 1.17035 1.18118 1.18649 1.19857 1.21382 1.22775 1.26267 1.27149 1.29477 1.34259 1.39390 1.42057 1.46525 1.47909 1.49880 1.50743 1.57675 1.59714 1.72648 1.77051 7.05292 7.20940 22.26648 22.33314 22.47694 22.48590 22.48926 22.52530 22.56237 22.56988 22.57787 22.59361 22.60613 22.62262 22.63656 22.65640 22.67216 22.67746 22.68666 22.73885 22.79387 22.81824 31.45721 31.53428 31.58993 41.44860 41.55258 41.56963 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 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6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -2.4628 1.9208 1.8876 3.6494 -169.5011 -189.3764 -180.1436 -3.0546 -1.2009 -12.7783 10.1726 -9.7027 -0.4699 -3.0546 -1.2009 -12.7783 -607.9908 81.0665 21.1729 -246.2785 -7.7067 -6.4112 -119.9406 -14.9533 22.7161 25.8897 -17593.1559 -5180.3661 -1403.9187 -212.9597 11.8035 187.8727 -369.6548 -48.6894 -234.3548 -4199.6567 -3277.1471 -1027.1716 -361.3581 -33.0128 73.4657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.0402999999997 AuxInfo=1/0/N:16,17,21,27,26,25,24,15,19,14,9,10,12,13,11,23,22,20,18,28,1,2,8,7,6,4,5,3/E:(1,2)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1/rA:51BrBrOOO1NN2N2CCC3CCC3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s1s9;s2s10;s11;s11;s12;s13;s3s14;s15;s7s18s19;s3;s8;s22;s22;s23;s24;s25s26;s4s5s23;s9;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s21;s21;s21;s24;s25;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1389481 0.0522222 0.0395563 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= 314 314 314 314 314 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 22578 NPrTT= 113202 LenC2= 18042 LenP2D= 54118. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 328 RedAO= T EigKep= 3.06D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 310 311 312 312 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1190.51932542331 -1190.59350874005 -0.074183316739 -1188.54609222980 2.047416510249 -1190.83399496980 -2.287902740006 -1190.90828104553 -0.074286075725 -1190.98878162452 -0.080500578994 -1190.99335372728 -0.004572102755 -1190.99499311766 -0.001639390378 -1190.99519102860 -0.000197910944 -1190.99521217979 -0.000021151187 -1190.99522178378 -0.000009603996 -1190.99522662393 -0.000004840148 -1190.99522972083 -0.000003096897 -1190.99523041501 -0.000000694181 -1190.99523049013 -0.000000075124 -1190.99523049531 -0.000000005180 -1190.99523049585 -0.000000000533 -1190.99523049582 0.000000000025 -1190.99523049589 -0.000000000070 -1190.99523050 19 1.169512240489e+03 -7.765832426107e+03 2.905296723469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803422. IVT= 345996 IEndB= 345996 NGot= 4160749568 MDV= 2704751627 LenX= 2704751627 LenY= 2704643602 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.68938423e-01 7.55693724e-01 7.42637785e-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 49 50 51 35 35 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009986267 -0.025009914 0.004589048 0.016325662 0.021038202 -0.006333952 -0.016617363 0.006262992 -0.036082172 -0.023120848 0.001091126 0.021342890 0.030484254 -0.019217403 -0.006207662 0.013959987 0.010285065 -0.001772915 0.010394456 0.021133261 0.031969226 -0.016921265 -0.016760524 -0.032216470 0.001265689 -0.006298393 0.009479488 -0.002745848 -0.003263848 -0.008003003 0.015640728 -0.003349575 -0.002222011 -0.005607399 0.009007390 -0.010647594 -0.007031813 -0.008155167 0.010916544 -0.000537714 0.008719471 -0.002808248 -0.008981516 -0.010580944 0.008631241 0.001551834 0.000319188 -0.005599293 0.001933519 -0.000774743 0.005459512 0.016837843 -0.008150991 0.011156689 0.002894987 -0.006059971 0.003701388 0.020325973 -0.003622894 0.009590817 -0.002387476 0.014162978 0.007719365 -0.014218845 -0.000002099 -0.012721948 -0.010684586 -0.005696031 0.008225357 0.000999131 0.010610368 -0.009482844 -0.017375775 0.003353885 0.000096210 -0.002263947 0.007191176 -0.004830900 -0.012819719 -0.000542659 0.001354227 0.000822479 0.006718871 -0.006817581 -0.003737877 -0.008186419 0.005682431 0.003203963 0.002919607 -0.002703837 0.002464478 -0.003791205 0.002445041 -0.002021259 0.008644091 -0.005261367 -0.005178007 0.000396424 0.002879337 -0.005345293 0.000993599 -0.002349254 0.002790336 0.003114930 -0.003390564 0.004750418 -0.004022383 0.001344063 -0.004570402 0.006581425 0.001518823 -0.001742875 -0.003557896 -0.002885602 0.006277620 0.000436579 0.000294173 -0.006342508 -0.004983962 -0.001023297 -0.000117606 0.003969312 0.003053319 0.005660439 -0.002218926 -0.000998134 -0.005388400 -0.002416641 0.001129379 -0.002022830 0.001839986 -0.005092042 -0.004009059 0.000451168 0.008830971 0.007882520 0.004082374 0.004636362 0.005873982 0.001329732 -0.001880774 0.002000085 -0.004562482 0.004808999 -0.001762168 0.005296039 -0.002873555 -0.005992383 0.000594473 0.000316679 0.005218132 -0.009318642 0.003033439 0.036082172 0.009652518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.05856938112 -1191.05858235458 -0.000012973456 -1191.05858202254 0.000000332037 -1191.05858242586 -0.000000403319 -1191.05858246838 -0.000000042517 -1191.05858247598 -0.000000007602 -1191.05858247636 -0.000000000382 -1191.05858247645 -0.000000000086 -1191.05858247644 0.000000000012 -1191.05858248 9 1.167577999140e+03 -7.652393095119e+03 2.849811466683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803422. IVT= 345996 IEndB= 345996 NGot= 4160749568 MDV= 2704751627 LenX= 2704751627 LenY= 2704643602 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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-9.984297 -9.977967 -9.976506 -9.973585 -9.965430 -9.964055 -9.950084 -9.939598 -9.939354 -9.934758 -9.921147 -9.920603 -9.917675 -9.916986 -9.916549 -9.915906 -9.915338 -9.914364 -9.910927 -1.012369 -0.974709 -0.939292 -0.929919 -0.900399 -0.802205 -0.785959 -0.780016 -0.765994 -0.736267 -0.708320 -0.706995 -0.699851 -0.694562 -0.679910 -0.668631 -0.652321 -0.628931 -0.614670 -0.593860 -0.569313 -0.561446 -0.555262 -0.549712 -0.530832 -0.518006 -0.491796 -0.483515 -0.476673 -0.459358 -0.453749 -0.450351 -0.433792 -0.430691 -0.426553 -0.418212 -0.410637 -0.408812 -0.407381 -0.405446 -0.396505 -0.393524 -0.389148 -0.387004 -0.382511 -0.380321 -0.371639 -0.364221 -0.362688 -0.353095 -0.348195 -0.346276 -0.343024 -0.338515 -0.333975 -0.331152 -0.328179 -0.324590 -0.318141 -0.316339 -0.311761 -0.300185 -0.277507 -0.272566 -0.264656 -0.253324 -0.251716 -0.251120 -0.249546 -0.242633 -0.235480 -0.228537 -0.206111 -0.188998 -0.177410 -0.114044 -0.074225 -0.071813 -0.062399 -0.043838 -0.035601 -0.016813 -0.003578 0.020415 0.026308 0.027691 0.031779 0.035302 0.043557 0.049698 0.057660 0.074383 0.075468 0.076523 0.088067 0.090287 0.091084 0.099129 0.104608 0.108010 0.115397 0.118474 0.121148 0.122732 0.130262 0.134023 0.134103 0.138009 0.141124 0.147089 0.154576 0.160677 0.163567 0.164888 0.168073 0.171921 0.174199 0.176017 0.183195 0.187372 0.189017 0.197642 0.198745 0.207290 0.208448 0.217604 0.221008 0.229182 0.231912 0.235955 0.243321 0.256702 0.257259 0.258051 0.261409 0.263141 0.263766 0.272486 0.273894 0.277714 0.282124 0.287880 0.296299 0.301673 0.306478 0.312773 0.316325 0.324214 0.325311 0.331364 0.335195 0.339585 0.344107 0.348053 0.348857 0.355155 0.356705 0.363214 0.367910 0.373159 0.376432 0.379298 0.387449 0.394558 0.396200 0.399114 0.404127 0.405367 0.410204 0.415672 0.416335 0.420477 0.421519 0.427188 0.432317 0.433819 0.436212 0.446675 0.455545 0.457855 0.460396 0.462836 0.467553 0.471312 0.475774 0.479594 0.486716 0.492975 0.504660 0.506332 0.513216 0.526241 0.537390 0.540648 0.548534 0.575687 0.583702 0.592641 0.600536 0.604365 0.612365 0.616543 0.622235 0.628721 0.634330 0.644889 0.659444 0.676055 0.683823 0.691329 0.705153 0.713978 0.741742 0.757206 0.765519 0.785181 0.800875 0.805036 0.809310 0.827389 0.848268 0.862177 0.867296 0.875946 0.886257 0.909270 0.913164 0.921697 0.942717 0.947637 0.957165 0.963967 0.970085 0.976793 0.983735 0.996373 1.002852 1.009609 1.029265 1.041900 1.055302 1.064313 1.067189 1.085717 1.101838 1.107077 1.113557 1.120921 1.124192 1.133938 1.144399 1.147177 1.155998 1.164977 1.178852 1.190045 1.202040 1.215804 1.231779 1.243252 1.249345 1.275196 1.289064 1.315376 1.380273 1.429564 1.459940 1.474707 1.490905 1.542791 1.576226 1.633928 1.730340 1.789536 6.685126 6.740424 22.266454 22.277847 22.455293 22.457634 22.483310 22.533606 22.562216 22.566403 22.570198 22.574537 22.588330 22.608492 22.611886 22.624675 22.649467 22.666045 22.669341 22.732095 22.765620 22.780155 31.490151 31.541888 31.593448 41.466064 41.553502 41.556592 29.116203 29.116301 29.116756 22.046693 22.045291 22.045465 15.956952 15.956026 15.959715 15.959753 15.956814 15.957538 15.957496 15.953819 15.957708 15.953703 15.953744 15.954633 15.955841 15.955770 15.953736 15.953845 15.954278 15.956490 15.956494 15.952598 2.498164 2.539268 2.153237 2.804834 1.788530 1.598421 1.499694 1.063288 1.111614 1.659868 1.131018 1.647400 1.388825 1.378311 1.496492 1.408729 1.680944 1.625790 1.706443 1.670502 1.527578 1.430842 1.522209 1.363649 1.626316 1.550778 1.354198 1.367801 1.358227 1.548018 1.411439 1.074071 1.335303 1.239393 1.421792 1.601481 1.521997 1.192268 1.020029 1.830289 1.279697 1.304211 1.238640 1.320477 1.423614 1.309056 1.269873 1.396392 1.348487 1.168981 1.822234 1.268135 1.166156 1.390128 1.228284 1.340941 1.740138 1.065488 1.371500 1.174269 1.625758 1.504305 2.092529 2.359707 1.372157 0.755854 0.771734 0.739760 0.734342 1.420797 1.429022 2.246365 1.753431 1.655981 1.947843 1.834296 1.852098 1.380664 1.405146 1.490792 1.656729 1.891624 1.840297 0.463647 0.605722 1.401287 0.627582 0.472452 0.521434 1.860791 0.322892 1.056619 1.219270 1.511054 1.254884 0.997190 1.699126 1.454808 1.704242 1.569508 1.097756 1.127844 1.358094 1.134741 1.177720 1.266659 1.610728 1.423424 1.117520 1.759551 1.704824 1.434528 1.425981 1.414805 1.528743 1.533489 1.265044 1.363073 1.369291 1.237456 1.439792 1.593419 1.591535 1.220017 1.464540 1.724311 1.581676 1.454929 1.462419 1.938483 1.692884 1.591681 1.237964 1.326114 1.402335 1.606186 1.535100 1.787370 1.635543 1.746219 1.427783 1.705129 1.453337 1.843974 1.708014 1.872993 1.644113 1.591086 1.654872 1.681028 1.527480 1.824777 1.618682 1.777313 1.688624 1.721523 1.889859 1.667118 1.875515 1.779314 1.775202 1.932458 1.923234 1.868206 1.942491 2.037670 2.282102 1.606001 1.792587 2.030927 1.918848 1.810099 1.838373 2.155640 1.920372 1.902167 1.898584 2.011041 2.003243 1.577363 1.965729 1.753705 1.222066 1.546942 1.685926 2.033054 1.899054 1.960162 1.963203 1.900591 1.739041 2.280391 2.069362 1.789475 1.949376 2.068267 2.704294 2.203758 2.369453 2.860298 2.347879 2.699688 2.085313 2.539672 2.165648 2.182506 2.466064 2.283531 2.389114 2.395512 2.247615 2.269004 2.212340 2.417474 2.382893 2.725342 2.437729 2.688857 2.630690 2.541933 2.614827 2.749362 2.860904 2.734474 2.734705 2.917013 2.883402 2.830111 2.892853 2.873385 2.927637 2.906434 2.954725 2.744716 2.790515 2.952774 2.823372 2.777448 2.894129 2.761218 2.814644 2.619951 2.785672 2.821522 2.787608 2.666187 2.764939 2.744383 2.708180 2.750451 3.006315 2.869191 2.739937 2.836283 2.844884 2.705085 2.721230 2.751534 2.752284 2.702602 2.702474 2.769560 2.731254 2.891155 2.889653 3.150091 2.894637 2.978630 3.923582 4.051607 4.288215 4.833772 5.215306 5.367562 3.182008 3.190417 57.410988 57.410817 57.410938 57.409209 57.404141 57.394675 57.404158 57.403535 57.389823 57.404924 57.404236 57.396764 57.377754 57.375611 57.399453 57.396401 57.397371 57.401603 57.382307 57.383602 80.092847 80.070027 80.042087 105.853112 105.841121 105.841521 1.167577999140D+03 PT19955.700S Sat May 6 04:54:47 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.21189 0.77136 1.28283 1.02763 1.35853 0.47236 0.24495 0.54467 0.02962 0.02525 0.03587 1.21205 0.77128 1.17640 1.13892 1.35312 0.37357 0.34711 0.53853 0.02806 0.02935 0.03509 1.13214 0.85961 0.92941 0.88841 1.33199 0.98227 1.17830 0.44366 0.13360 0.39280 1.13228 0.85945 0.95034 0.87183 1.23042 1.15775 1.09087 0.44813 0.36611 0.30404 1.13249 0.85917 0.97293 0.85853 1.05365 1.13570 1.20196 0.25709 0.34447 0.41025 1.15900 0.83120 0.79801 0.73367 0.94095 0.93296 1.25052 0.02287 0.06617 0.44889 1.15991 0.82998 0.90647 0.85147 0.99717 0.89362 0.97791 0.07439 0.22804 0.15301 1.15997 0.82990 0.91389 0.85588 0.98684 0.88713 0.97877 0.04509 0.20648 0.15188 1.17428 0.81414 0.73515 0.62011 0.93161 0.80365 0.92396 0.19687 0.06779 0.12320 1.17431 0.81414 0.73527 0.62343 0.88992 0.84261 0.91768 0.18008 0.08955 0.11571 1.17432 0.81399 0.76416 0.28919 0.84082 0.91446 0.85275 -0.12692 -0.06021 -0.00356 1.17447 0.81396 0.72828 0.74479 0.92866 0.73837 0.89884 0.27775 0.09341 0.09269 1.17447 0.81397 0.72815 0.74466 0.86383 0.80405 0.89757 0.23757 0.13916 0.09201 1.17423 0.81396 0.74343 0.53697 0.91851 0.90674 0.84893 0.13820 0.22507 0.23886 1.17426 0.81404 0.74483 0.53284 0.92183 0.90532 0.83543 0.09040 0.20116 0.19883 1.17421 0.81431 0.72652 0.67496 0.93117 0.92727 0.86980 0.20067 0.20015 0.12155 1.17421 0.81432 0.72658 0.67406 0.93374 0.92204 0.87223 0.21334 0.18382 0.12392 1.17433 0.81381 0.76699 0.31024 0.93344 0.82460 0.82083 0.03413 0.04614 0.11075 1.17433 0.81395 0.75136 0.55781 0.93315 0.87092 0.83218 0.07298 0.11900 0.20809 1.17420 0.81373 0.76234 0.34834 0.85255 0.91362 0.88469 0.01961 -0.02243 0.11799 1.17430 0.81431 0.74847 0.67219 0.97637 0.76924 0.91512 0.19412 0.09149 0.17867 1.17429 0.81367 0.77246 0.33340 0.86840 0.90424 0.84732 -0.03499 -0.00199 0.09755 1.17422 0.81386 0.75581 0.40668 0.93553 0.87398 0.85853 -0.10729 0.04200 0.12617 1.17432 0.81404 0.75350 0.53163 0.93262 0.87547 0.83678 0.09574 0.15396 0.20932 1.17436 0.81397 0.75682 0.54133 0.92686 0.88220 0.81680 0.07686 0.15197 0.17641 1.17440 0.81411 0.76040 0.50455 0.92239 0.88410 0.81073 -0.00983 0.16386 0.18090 1.17436 0.81413 0.75495 0.51561 0.94566 0.86936 0.81723 0.15038 0.05011 0.14441 1.17452 0.81382 0.80582 0.22060 0.82136 0.86854 0.80106 0.14069 0.17023 0.11350 0.51983 0.24377 0.51503 0.23283 0.51497 0.23139 0.51969 0.24198 0.51609 0.14917 0.51716 0.15483 0.51632 0.21543 0.51974 0.23143 0.51240 0.23949 0.51099 0.24017 0.51216 0.26012 0.51223 0.24079 0.51128 0.24294 0.51191 0.25712 0.51456 0.23560 0.51712 0.24874 0.51749 0.24996 0.51890 0.26321 0.51437 0.22695 0.51525 0.21454 0.51905 0.23941 0.51932 0.23959 0.47699 0.13700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Br Br O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.004969 -0.003477 -0.272202 -0.411218 -0.226254 -0.184234 -0.071978 -0.015826 -0.390758 -0.382699 0.540996 -0.491220 -0.495447 -0.544896 -0.418915 -0.640621 -0.638257 0.164757 -0.333755 0.135346 -0.534284 0.225647 0.120511 -0.377376 -0.317586 -0.205606 -0.236204 0.069866 0.236398 0.252143 0.253631 0.238334 0.334738 0.328005 0.268250 0.248824 0.248109 0.248837 0.227719 0.246982 0.245785 0.230965 0.249837 0.234139 0.232548 0.217896 0.258683 0.270204 0.241538 0.241090 0.386006 0.00000 -14.03035 -10.03797 -9.98430 -9.97797 -9.97651 -9.97358 -9.96543 -9.96405 -9.95008 -9.93960 -9.93935 -9.93476 -9.92115 -9.92060 -9.91768 -9.91699 -9.91655 -9.91591 -9.91534 -9.91436 -9.91093 -1.01237 -0.97471 -0.93929 -0.92992 -0.90040 -0.80221 -0.78596 -0.78002 -0.76599 -0.73627 -0.70832 -0.70700 -0.69985 -0.69456 -0.67991 -0.66863 -0.65232 -0.62893 -0.61467 -0.59386 -0.56931 -0.56145 -0.55526 -0.54971 -0.53083 -0.51801 -0.49180 -0.48352 -0.47667 -0.45936 -0.45375 -0.45035 -0.43379 -0.43069 -0.42655 -0.41821 -0.41064 -0.40881 -0.40738 -0.40545 -0.39650 -0.39352 -0.38915 -0.38700 -0.38251 -0.38032 -0.37164 -0.36422 -0.36269 -0.35310 -0.34819 -0.34628 -0.34302 -0.33852 -0.33397 -0.33115 -0.32818 -0.32459 -0.31814 -0.31634 -0.31176 -0.30018 -0.27751 -0.27257 -0.26466 -0.25332 -0.25172 -0.25112 -0.24955 -0.24263 -0.23548 -0.22854 -0.20611 -0.18900 -0.17741 -0.11404 -0.07422 -0.07181 -0.06240 -0.04384 -0.03560 -0.01681 -0.00358 0.02042 0.02631 0.02769 0.03178 0.03530 0.04356 0.04970 0.05766 0.07438 0.07547 0.07652 0.08807 0.09029 0.09108 0.09913 0.10461 0.10801 0.11540 0.11847 0.12115 0.12273 0.13026 0.13402 0.13410 0.13801 0.14112 0.14709 0.15458 0.16068 0.16357 0.16489 0.16807 0.17192 0.17420 0.17602 0.18320 0.18737 0.18902 0.19764 0.19874 0.20729 0.20845 0.21760 0.22101 0.22918 0.23191 0.23596 0.24332 0.25670 0.25726 0.25805 0.26141 0.26314 0.26377 0.27249 0.27389 0.27771 0.28212 0.28788 0.29630 0.30167 0.30648 0.31277 0.31632 0.32421 0.32531 0.33136 0.33519 0.33959 0.34411 0.34805 0.34886 0.35516 0.35670 0.36321 0.36791 0.37316 0.37643 0.37930 0.38745 0.39456 0.39620 0.39911 0.40413 0.40537 0.41020 0.41567 0.41633 0.42048 0.42152 0.42719 0.43232 0.43382 0.43621 0.44667 0.45555 0.45785 0.46040 0.46284 0.46755 0.47131 0.47577 0.47959 0.48672 0.49297 0.50466 0.50633 0.51322 0.52624 0.53739 0.54065 0.54853 0.57569 0.58370 0.59264 0.60054 0.60436 0.61237 0.61654 0.62224 0.62872 0.63433 0.64489 0.65944 0.67605 0.68382 0.69133 0.70515 0.71398 0.74174 0.75721 0.76552 0.78518 0.80088 0.80504 0.80931 0.82739 0.84827 0.86218 0.86730 0.87595 0.88626 0.90927 0.91316 0.92170 0.94272 0.94764 0.95716 0.96397 0.97009 0.97679 0.98374 0.99637 1.00285 1.00961 1.02926 1.04190 1.05530 1.06431 1.06719 1.08572 1.10184 1.10708 1.11356 1.12092 1.12419 1.13394 1.14440 1.14718 1.15600 1.16498 1.17885 1.19005 1.20204 1.21580 1.23178 1.24325 1.24935 1.27520 1.28906 1.31538 1.38027 1.42956 1.45994 1.47471 1.49090 1.54279 1.57623 1.63393 1.73034 1.78954 6.68513 6.74042 22.26645 22.27785 22.45529 22.45763 22.48331 22.53361 22.56222 22.56640 22.57020 22.57454 22.58833 22.60849 22.61189 22.62468 22.64947 22.66604 22.66934 22.73210 22.76562 22.78016 31.49015 31.54189 31.59345 41.46606 41.55350 41.55659 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 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69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.21414 0.76884 1.31362 0.99004 1.34827 0.51537 0.24115 0.55278 0.03315 0.02376 0.03330 1.21411 0.76869 1.22687 1.07394 1.35135 0.43893 0.31446 0.55514 0.02957 0.02717 0.03317 1.13229 0.85941 0.94229 0.89751 1.11021 1.06286 1.26373 0.28580 0.26826 0.44838 1.13239 0.85935 0.95320 0.90106 1.23631 1.07660 1.12522 0.47994 0.31825 0.35277 1.13254 0.85913 0.97511 0.86635 1.04103 1.21493 1.11760 0.29525 0.41199 0.32402 1.15912 0.83112 0.80745 0.74105 0.94393 0.95544 1.18377 0.02326 0.06615 0.43956 1.15992 0.82998 0.90010 0.83899 0.95372 1.08234 0.81365 0.08495 0.14771 0.26100 1.15987 0.83009 0.89368 0.85293 0.93598 1.04869 0.87734 0.07418 0.19045 0.26818 1.17433 0.81415 0.73442 0.64688 0.93893 0.81829 0.87785 0.21511 0.11309 0.06606 1.17433 0.81415 0.73442 0.64860 0.88785 0.86662 0.88091 0.17854 0.14840 0.06709 1.17442 0.81404 0.76835 0.32153 0.83303 0.94576 0.78657 -0.09191 -0.21216 0.18763 1.17459 0.81397 0.73152 0.74675 0.92621 0.69844 0.88587 0.25884 0.12029 0.08422 1.17459 0.81398 0.73102 0.74770 0.87035 0.75047 0.89077 0.24384 0.12588 0.09190 1.17422 0.81404 0.73879 0.56511 0.90551 0.91421 0.84765 0.13877 0.13568 0.27841 1.17429 0.81407 0.74412 0.54532 0.91685 0.91250 0.81629 0.02751 0.12092 0.27342 1.17423 0.81435 0.72602 0.68985 0.90647 0.89410 0.91567 0.17528 0.15722 0.18506 1.17423 0.81435 0.72610 0.68935 0.91771 0.87876 0.91943 0.18758 0.13996 0.19063 1.17449 0.81378 0.77537 0.35743 0.94929 0.78191 0.78394 -0.04477 -0.00642 0.18691 1.17438 0.81396 0.75331 0.57796 0.94309 0.92992 0.73833 0.03846 0.11234 0.21104 1.17428 0.81400 0.75889 0.36229 0.84248 0.91081 0.85830 -0.00462 0.02993 0.23549 1.17438 0.81421 0.75317 0.69127 0.73094 0.94200 0.95207 0.07167 0.18250 0.20023 1.17441 0.81381 0.76799 0.38320 0.85789 0.83903 0.87320 0.04746 0.07927 0.09402 1.17431 0.81394 0.75392 0.42748 0.91528 0.84126 0.85996 -0.11792 0.09521 0.00669 1.17439 0.81403 0.75629 0.55113 0.92219 0.83741 0.85066 0.04504 0.19955 0.19911 1.17441 0.81401 0.75705 0.55915 0.90802 0.83364 0.86115 0.04407 0.18039 0.18255 1.17443 0.81415 0.75818 0.52603 0.91692 0.83187 0.85228 0.01954 0.15468 0.16097 1.17441 0.81416 0.75539 0.52815 0.93766 0.82766 0.84158 0.15265 0.11948 0.08671 1.17466 0.81382 0.80557 0.27489 0.78563 0.77933 0.86530 0.15689 0.09487 0.15685 0.51264 0.23192 0.51327 0.23366 0.51345 0.23352 0.51203 0.22930 0.51301 0.16748 0.51271 0.16469 0.51251 0.21864 0.51715 0.23935 0.50725 0.25146 0.50778 0.24082 0.50786 0.25931 0.50743 0.25264 0.50778 0.24027 0.50792 0.26017 0.50825 0.21204 0.51425 0.26902 0.51004 0.23902 0.51129 0.23559 0.51151 0.23413 0.51237 0.22393 0.51515 0.25042 0.51496 0.24983 0.47474 0.15037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Br Br O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.034424 -0.033389 -0.270743 -0.435094 -0.237943 -0.150853 -0.072370 -0.131390 -0.399114 -0.400902 0.472733 -0.440715 -0.440487 -0.512389 -0.345283 -0.638256 -0.638108 0.228059 -0.292797 0.018152 -0.512427 0.069718 0.229881 -0.349800 -0.314423 -0.209056 -0.237831 0.092192 0.255434 0.253069 0.253031 0.258668 0.319506 0.322597 0.268848 0.243492 0.241281 0.251404 0.232827 0.239931 0.251950 0.231912 0.279705 0.216733 0.250937 0.253120 0.254363 0.263705 0.234435 0.235216 0.374894 0.00000 1.58366645e-02 9.82155648e-02 -2.68458853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0403 0.2496 -0.6824 0.7277 -164.6326 -193.0012 -182.6814 -6.3448 1.4335 1.7182 15.4725 -12.8962 -2.5763 -6.3448 1.4335 1.7182 -560.5948 -4.2277 -10.5390 -213.7114 -34.2098 -35.6383 -145.4087 7.2585 28.9944 -90.2499 -19527.7467 -4007.7380 -2543.0015 561.8316 265.9918 738.3426 -1145.1706 176.8281 -1088.0150 -4495.1306 -3783.9752 -1093.1291 -444.1939 68.7803 190.5285 0 -1191.0585825 4.983E-9 1.536E-5 11.5034184,-9.5879837,-1.9154348,-4.7172233,1.0657422,1.2774472 C01 [X(C20H23Br2N3O3)] 0.0158367 0.0982156 -0.2684589 @ -0.000000096 -0.000001299 0.000001395 -0.000001574 0.000001627 -0.000000586 -0.000022673 -0.000019384 0.000009524 -0.000029233 0.000052594 0.000016660 0.000000851 0.000022527 0.000001276 -0.000011569 -0.000010457 -0.000024404 0.000015543 0.000016183 0.000003184 -0.000054253 -0.000017288 -0.000040562 -0.000002788 -0.000002795 0.000010074 0.000010433 0.000012694 0.000012052 -0.000003118 0.000003455 0.000009269 -0.000005732 0.000016109 0.000002334 -0.000004240 -0.000015431 0.000002882 -0.000014332 0.000000376 0.000004359 0.000003581 0.000001500 0.000001412 0.000004384 0.000002628 -0.000004567 0.000002824 0.000000500 0.000003498 0.000019348 0.000012170 -0.000029202 0.000016324 -0.000013180 0.000004966 -0.000002388 0.000019653 0.000014925 0.000015576 0.000003401 -0.000003667 0.000061976 -0.000010322 0.000017228 -0.000007077 0.000045740 0.000034082 -0.000016980 -0.000000862 0.000001197 -0.000002570 -0.000003598 -0.000015098 -0.000002193 0.000003401 -0.000000449 0.000004821 -0.000003668 -0.000004345 0.000006251 -0.000098055 -0.000039793 -0.000004371 0.000004694 -0.000002294 -0.000002289 0.000000002 -0.000002590 -0.000000766 0.000002963 0.000002165 0.000004713 -0.000007963 0.000001191 0.000004369 -0.000002949 -0.000003034 0.000006125 0.000002089 0.000002920 -0.000005955 -0.000002269 0.000001266 0.000007999 0.000000133 -0.000003309 0.000000489 -0.000003467 0.000003478 0.000000427 0.000000872 0.000006252 -0.000004032 0.000001814 0.000000265 0.000000157 0.000004126 0.000000402 -0.000000964 -0.000000403 -0.000004134 -0.000005594 -0.000000386 0.000002521 0.000003217 0.000003230 0.000002563 -0.000002019 -0.000006025 -0.000000344 0.000001827 -0.000006882 0.000000689 -0.000003091 -0.000003605 0.000005522 0.000003221 0.000002274 0.000000864 0.000005497 -0.000001045 0.000000659 0.000004568 -0.000001758 0.000000843 0.000004728 0.000002451 -0.000000113 0.000000645 -0.000006118 -0.000003429 490.0402999999997 AuxInfo=1/0/N:16,17,21,27,26,25,24,15,19,14,9,10,12,13,11,23,22,20,18,28,1,2,8,7,6,4,5,3/E:(1,2)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1/rA:51BrBrOOO1NN2N2CCC3CCC3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s1s9;s2s10;s11;s11;s12;s13;s3s14;s15;s7s18s19;s3;s8;s22;s22;s23;s24;s25s26;s4s5s23;s9;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s21;s21;s21;s24;s25;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000038404 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H23Br2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 490.0402999999997 0 1 AuxInfo=1/0/N:16,17,21,27,26,25,24,15,19,14,9,10,12,13,11,23,22,20,18,28,1,2,8,7,6,4,5,3/E:(1,2)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1/rA:51BrBrOOO1NN2N2CCC3CCC3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s1s9;s2s10;s11;s11;s12;s13;s3s14;s15;s7s18s19;s3;s8;s22;s22;s23;s24;s25s26;s4s5s23;s9;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s21;s21;s21;s24;s25;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5501.inp" -scrdir="/scratch/" chk=000038404-Freq.chk nprocshared=8 mem=31GB #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 000038404 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 79 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000048 0.101463 0.024204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.603363e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2443.9450452599 328 754 328 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H23Br2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490.0402999999997 AuxInfo=1/0/N:16,17,21,27,26,25,24,15,19,14,9,10,12,13,11,23,22,20,18,28,1,2,8,7,6,4,5,3/E:(1,2)(11,12)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,27.1/rA:51BrBrOOO1NN2N2CCC3CCC3C3CCC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s1s9;s2s10;s11;s11;s12;s13;s3s14;s15;s7s18s19;s3;s8;s22;s22;s23;s24;s25s26;s4s5s23;s9;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s19;s21;s21;s21;s24;s25;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1389481 0.0522222 0.0395563 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= 22578 NPrTT= 113202 LenC2= 18042 LenP2D= 54118. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 328 RedAO= T EigKep= 3.06D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 311 312 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1190.62127211581 -1190.75991141889 -0.138639303086 -1190.83506503195 -0.075153613057 -1189.03733097791 1.797734054041 -1190.80555681030 -1.768225832393 -1191.00451569354 -0.198958883243 -1191.04938499235 -0.044869298804 -1191.05567809581 -0.006293103464 -1191.05818125366 -0.002503157851 -1191.05862490152 -0.000443647853 -1191.05865834904 -0.000033447520 -1191.05866258475 -0.000004235719 -1191.05866325297 -0.000000668214 -1191.05866328626 -0.000000033294 -1191.05866329714 -0.000000010873 -1191.05866329840 -0.000000001265 -1191.05866329854 -0.000000000135 -1191.05866329859 -0.000000000057 -1191.05866330 18 1.167577622320e+03 -7.652392416429e+03 2.849811085551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473803962. IVT= 346536 IEndB= 346536 NGot= 4160749568 MDV= 2704751087 LenX= 2704751087 LenY= 2704643062 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748726 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473472768. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 2.66D+03 4.19D+01. AX will form 156 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 6.87D+02 4.13D+00. 153 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 2.43D+00 2.06D-01. 153 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.60D-03 2.25D-03. 106 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 2.94D-07 3.20D-05. 13 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 3.13D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 5.69D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 737 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 370.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 602.370 30.300 336.843 -12.386 18.318 172.493 1131.849 96.337 643.219 -37.313 64.180 306.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5680.400S Sat May 6 05:06:56 2017 -18.80799 -18.79974 -18.76236 -14.05566 -14.04114 -14.03036 -10.03797 -9.98431 -9.97797 -9.97651 -9.97358 -9.96543 -9.96406 -9.95009 -9.93960 -9.93937 -9.93476 -9.92115 -9.92060 -9.91768 -9.91699 -9.91655 -9.91590 -9.91534 -9.91436 -9.91093 -1.01237 -0.97471 -0.93930 -0.92992 -0.90040 -0.80221 -0.78596 -0.78002 -0.76600 -0.73627 -0.70833 -0.70700 -0.69985 -0.69456 -0.67991 -0.66863 -0.65232 -0.62893 -0.61467 -0.59386 -0.56932 -0.56145 -0.55526 -0.54971 -0.53083 -0.51801 -0.49180 -0.48352 -0.47668 -0.45936 -0.45375 -0.45035 -0.43380 -0.43069 -0.42655 -0.41821 -0.41064 -0.40881 -0.40739 -0.40545 -0.39651 -0.39353 -0.38915 -0.38700 -0.38251 -0.38032 -0.37164 -0.36422 -0.36269 -0.35310 -0.34819 -0.34628 -0.34302 -0.33852 -0.33398 -0.33115 -0.32818 -0.32459 -0.31814 -0.31634 -0.31176 -0.30019 -0.27751 -0.27257 -0.26466 -0.25332 -0.25172 -0.25112 -0.24956 -0.24264 -0.23548 -0.22854 -0.20611 -0.18900 -0.17742 -0.11405 -0.07423 -0.07182 -0.06240 -0.04385 -0.03561 -0.01682 -0.00358 0.02046 0.02630 0.02769 0.03179 0.03533 0.04355 0.04969 0.05766 0.07439 0.07547 0.07652 0.08807 0.09029 0.09108 0.09913 0.10460 0.10801 0.11540 0.11848 0.12115 0.12274 0.13027 0.13403 0.13410 0.13802 0.14112 0.14709 0.15457 0.16068 0.16357 0.16489 0.16807 0.17192 0.17420 0.17602 0.18318 0.18736 0.18902 0.19764 0.19874 0.20729 0.20845 0.21760 0.22099 0.22917 0.23190 0.23594 0.24332 0.25670 0.25726 0.25805 0.26141 0.26314 0.26377 0.27249 0.27391 0.27772 0.28211 0.28788 0.29630 0.30167 0.30646 0.31275 0.31631 0.32421 0.32530 0.33135 0.33519 0.33957 0.34409 0.34804 0.34886 0.35513 0.35670 0.36320 0.36792 0.37313 0.37641 0.37929 0.38743 0.39453 0.39620 0.39909 0.40411 0.40538 0.41018 0.41566 0.41633 0.42046 0.42147 0.42720 0.43231 0.43380 0.43620 0.44665 0.45552 0.45784 0.46040 0.46282 0.46750 0.47131 0.47576 0.47959 0.48671 0.49296 0.50463 0.50632 0.51322 0.52624 0.53738 0.54065 0.54849 0.57569 0.58370 0.59264 0.60052 0.60436 0.61237 0.61654 0.62223 0.62872 0.63429 0.64487 0.65944 0.67604 0.68380 0.69132 0.70512 0.71399 0.74174 0.75719 0.76549 0.78517 0.80086 0.80502 0.80932 0.82739 0.84826 0.86217 0.86729 0.87592 0.88625 0.90927 0.91316 0.92169 0.94270 0.94764 0.95716 0.96397 0.97009 0.97682 0.98375 0.99637 1.00286 1.00961 1.02927 1.04189 1.05529 1.06431 1.06716 1.08572 1.10183 1.10707 1.11354 1.12091 1.12419 1.13392 1.14438 1.14714 1.15600 1.16497 1.17881 1.19004 1.20204 1.21580 1.23177 1.24325 1.24934 1.27516 1.28905 1.31537 1.38025 1.42955 1.45991 1.47469 1.49088 1.54279 1.57625 1.63395 1.73036 1.78953 6.68514 6.74044 22.26646 22.27784 22.45529 22.45763 22.48331 22.53360 22.56221 22.56641 22.57019 22.57454 22.58833 22.60849 22.61188 22.62467 22.64946 22.66605 22.66934 22.73209 22.76562 22.78015 31.49013 31.54189 31.59343 41.46606 41.55350 41.55659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Br Br O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.034393 -0.033377 -0.270694 -0.435078 -0.237950 -0.150836 -0.072266 -0.131397 -0.399199 -0.400954 0.472555 -0.440773 -0.440619 -0.512394 -0.345119 -0.638159 -0.638010 0.227786 -0.292586 0.018033 -0.512370 0.069736 0.229836 -0.349824 -0.314431 -0.209081 -0.237804 0.092252 0.255447 0.253091 0.253061 0.258668 0.319523 0.322635 0.268898 0.243482 0.241264 0.251388 0.232803 0.239923 0.251942 0.231895 0.279697 0.216719 0.250946 0.253121 0.254365 0.263718 0.234445 0.235203 0.374887 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 Br Br O O O N N N C C C C C C C C C C C C C C C C C C C C -0.034393 -0.033377 -0.270694 -0.060192 -0.237950 -0.150836 -0.072266 -0.131397 0.109338 0.110774 0.472555 -0.121250 -0.117983 -0.243497 -0.101637 0.087295 0.085749 0.227786 -0.012889 0.018033 0.208416 0.069736 0.229836 -0.095459 -0.050713 0.025364 -0.002601 0.092252 0.00000 -1.76828215e-02 7.31799458e-02 -2.76142476e-01 6.02369688e+02 3.02996138e+01 3.36843109e+02 -1.23856093e+01 1.83181378e+01 1.72493420e+02 -2.3161 -0.0004 -0.0003 0.0002 3.2324 5.2285 16.7409 16.8914 22.5028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7159 16.8474 22.4885 23.9189 34.5272 40.2034 46.5170 52.8582 58.0209 79.1208 93.3266 107.1443 111.4359 130.0781 148.0713 176.9961 183.0639 197.5592 210.7250 214.4171 217.8153 233.1551 244.7713 250.6558 257.6033 280.0210 281.6779 288.2614 306.9093 320.1000 343.3096 357.3334 381.5332 386.8075 417.4923 437.5718 439.7805 467.8972 494.3895 506.6823 517.7937 530.4374 554.5827 577.0454 591.6080 596.7662 603.4812 622.5246 648.8301 662.9794 683.3365 689.5777 724.1271 731.1902 763.6772 775.1833 798.4036 811.8970 848.8816 851.4722 865.1283 866.8134 880.5878 896.7882 905.0532 920.1322 965.1356 972.0888 977.0031 983.4896 993.0745 995.6678 998.1156 1010.5926 1036.5380 1066.4385 1103.7741 1113.4391 1118.9662 1123.4753 1127.7119 1135.1122 1152.0985 1157.7215 1170.1118 1172.5011 1181.6360 1186.3936 1206.0308 1213.0614 1238.6143 1252.1969 1263.4972 1272.2699 1283.4494 1295.0336 1331.7629 1335.6352 1340.9970 1349.8897 1351.0225 1375.7214 1380.4892 1391.0857 1392.9701 1397.0473 1424.7818 1437.5044 1449.3628 1457.4190 1459.4166 1461.2809 1462.1790 1463.3639 1472.6938 1473.0105 1478.2773 1488.5996 1503.9375 1537.4756 1560.2388 1599.5952 1620.9092 1637.8011 2981.9081 2982.8922 2996.9018 3014.0838 3018.8360 3067.3522 3068.4694 3075.8119 3079.5740 3088.2073 3090.8461 3108.3366 3109.5855 3109.8899 3128.1485 3136.5694 3151.8674 3152.0246 3165.3999 3170.9462 3175.7370 3176.9194 3513.1179 7.2619 7.5945 12.0746 11.0386 4.8752 4.2436 6.0703 4.3440 4.3522 6.0240 4.1155 5.0386 8.2971 7.6726 7.6866 4.2069 4.9122 3.2885 2.9076 5.3425 3.4517 2.8358 1.1549 1.4309 1.5511 2.7921 2.5557 5.3695 4.5967 4.0067 4.0490 6.4113 4.2807 4.4819 3.0841 3.4970 2.9903 3.8493 3.5427 4.3445 4.2934 3.1870 3.6093 4.3508 2.1442 4.0174 2.1539 4.4040 4.9286 4.3234 4.3058 5.1382 4.3809 3.4471 3.5946 1.4776 4.9715 1.5644 4.1878 1.6796 2.9658 3.2051 2.2083 2.6455 1.3906 1.4908 1.4891 2.4643 1.5599 4.5649 1.3439 1.3957 1.4166 2.6219 2.3332 1.8522 2.4060 1.8486 1.2625 2.1815 2.4562 2.1970 1.7267 1.4302 1.8086 1.1304 1.7410 1.6909 1.6223 1.9248 1.8072 2.1187 1.3364 1.8433 1.6658 2.3709 1.3113 2.0350 1.3625 2.6065 1.3175 1.8551 9.1576 1.2640 1.2245 2.8125 2.2268 2.4818 1.1486 1.4602 2.3838 1.0618 1.0517 1.1369 1.0605 1.0569 1.1003 2.2694 1.2723 6.4217 6.3111 6.3906 6.5819 8.6269 1.0377 1.0377 1.0288 1.0611 1.0623 1.0931 1.0923 1.1002 1.0968 1.0951 1.0976 1.0995 1.0991 1.1042 1.1059 1.0859 1.0901 1.0865 1.0946 1.0952 1.1000 1.0912 1.0639 0.0012 0.0013 0.0036 0.0037 0.0034 0.0040 0.0077 0.0072 0.0086 0.0222 0.0211 0.0341 0.0607 0.0765 0.0993 0.0777 0.0970 0.0756 0.0761 0.1447 0.0965 0.0908 0.0408 0.0530 0.0606 0.1290 0.1195 0.2629 0.2551 0.2419 0.2812 0.4823 0.3671 0.3951 0.3167 0.3945 0.3407 0.4965 0.5102 0.6571 0.6782 0.5283 0.6540 0.8536 0.4422 0.8429 0.4622 1.0056 1.2225 1.1196 1.1846 1.4395 1.3535 1.0858 1.2351 0.5231 1.8672 0.6076 1.7780 0.7175 1.3079 1.4189 1.0089 1.2535 0.6711 0.7436 0.8172 1.3720 0.8773 2.6015 0.7809 0.8152 0.8315 1.5777 1.4770 1.2411 1.7271 1.3503 0.9314 1.6223 1.8404 1.6679 1.3504 1.1294 1.4590 0.9156 1.4322 1.4022 1.3902 1.6688 1.6335 1.9573 1.2570 1.7579 1.6167 2.3428 1.3703 2.1389 1.4436 2.7984 1.4169 2.0686 10.2825 1.4411 1.3999 3.2342 2.6633 3.0216 1.4216 1.8274 2.9914 1.3358 1.3248 1.4345 1.3552 1.3511 1.4167 2.9628 1.6955 8.9437 9.0518 9.6341 10.1886 13.6341 5.4363 5.4402 5.4439 5.6795 5.7042 6.0593 6.0595 6.1328 6.1285 6.1532 6.1781 6.2588 6.2616 6.2918 6.3759 6.2941 6.3803 6.3600 6.4622 6.4881 6.5361 6.4887 7.7364 0.1480 0.0269 0.2624 0.6504 0.2595 0.7561 0.2328 0.4901 2.7651 4.0320 4.8829 0.7088 0.1872 0.7745 1.0039 1.4883 1.4744 0.3843 1.8038 2.8140 6.8350 0.9119 0.4064 2.4319 0.5116 1.4149 2.9459 1.0643 2.2447 5.5935 4.5254 4.8629 3.1631 3.2789 11.0160 6.0001 4.9250 8.6453 19.9514 14.4589 3.0056 1.8501 9.7894 52.7908 59.5448 43.0004 31.5734 12.5533 23.9728 10.5496 55.8059 8.4532 20.5784 2.3567 31.3275 59.4402 1.1272 31.9020 36.6531 36.8110 3.4032 3.4814 13.6809 4.3040 7.5073 19.2234 37.6906 1.4465 9.3647 240.3936 3.2045 50.8199 39.0265 10.9816 18.5440 112.9094 45.5305 92.6676 7.1765 8.9810 19.2284 20.5289 117.9041 24.1862 20.6216 4.2977 105.1780 102.0834 48.3978 126.4926 351.2893 6.5847 2.5556 27.9932 76.6198 75.7366 130.6861 543.3476 35.2238 45.5985 6.4750 44.1940 27.8060 19.4848 23.0921 26.6005 7.1685 3.2272 19.0549 23.8913 44.2443 22.1426 4.3824 22.8282 0.7675 10.5185 13.7194 97.0971 89.8991 90.9360 39.1687 11.2084 829.4674 187.2129 11.2839 14.4156 34.1964 25.4343 34.1656 0.5591 10.6209 12.6247 17.4237 3.3631 34.7578 28.3745 13.3436 23.1875 25.9525 3.5788 10.9913 4.6837 10.2082 13.7342 35.7607 15.5124 29.5015 35 35 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 -0.08 0.00 0.00 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