Gaussian 09 GINC-KIMIK2023 CBGUSER 000288413 EM64L-G09RevD.01 14-Apr-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 414.1216999999997 0 1 AuxInfo=1/0/N:25,24,26,27,15,20,8,9,14,17,11,23,10,12,19,18,16,21,22,13,1,7,5,3,2,4,6/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:51BrOOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s11;s5s7s11;s10;s10;s2s14;s12;s3s16;s1s12;s15s18;s4s17;s6s21;s19s22;s2;s3;s4;s6;s8;s8;s9;s9;s11;s11;s7;s14;s15;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8794.inp" -scrdir="/scratch/" chk=000288413.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288413 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 16 16 16 16 16 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 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 14 14 15 15 16 17 17 18 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 19 16 24 18 25 21 26 13 22 27 9 13 34 9 10 28 29 30 31 14 15 12 13 32 33 17 19 16 35 20 36 18 21 37 20 23 38 22 23 39 40 41 42 43 44 45 46 47 48 49 50 51 1.9142 1.3764 1.4482 1.3787 1.448 1.3711 1.4506 1.2181 1.3733 1.45 1.4825 1.3942 1.013 1.5403 1.5037 1.1124 1.1069 1.1189 1.1118 1.4139 1.3919 1.5 1.5263 1.1136 1.1108 1.4159 1.3906 1.3876 1.0849 1.4078 1.0893 1.434 1.3865 1.0875 1.3876 1.4074 1.0863 1.4391 1.3864 1.0888 1.0982 1.0933 1.0934 1.098 1.0934 1.0935 1.0941 1.0932 1.0986 1.0935 1.0938 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 18 21 22 9 9 13 9 9 9 10 10 28 7 7 7 8 8 30 8 8 14 12 12 12 13 13 32 11 11 17 5 5 7 10 10 16 10 10 20 2 2 14 12 12 21 3 3 16 1 1 12 15 15 18 4 4 17 6 6 21 19 19 22 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 6 6 6 49 49 50 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 26 27 13 34 34 10 28 29 28 29 29 8 30 31 30 31 31 14 15 15 13 32 33 32 33 33 17 19 19 7 11 11 16 35 35 20 36 36 14 18 18 21 37 37 16 20 20 12 23 23 18 38 38 17 22 22 21 23 23 22 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.1507 116.8692 117.2211 117.0327 120.7065 116.7438 122.5488 110.0749 109.5555 110.671 110.3197 110.8876 105.2306 111.2178 109.2038 109.0958 109.6962 110.4464 107.0814 119.593 120.3009 120.1049 111.2424 111.0101 109.4985 107.1282 112.6914 105.0911 119.2446 122.0678 118.6807 121.6797 123.0437 115.2338 119.4892 119.4764 121.0343 120.8196 120.303 118.8773 126.6946 113.0916 120.2138 120.1808 118.9403 120.8701 113.2035 126.9752 119.8213 119.9131 117.7022 122.3725 119.5508 119.1905 121.2587 126.8379 113.0334 120.1276 113.2175 126.9744 119.808 118.826 119.9684 121.2048 101.4436 110.4542 110.4766 110.9755 110.966 112.0512 101.4629 110.4869 110.49 110.9717 110.9683 111.9959 110.4766 110.3773 101.3176 112.1741 110.9491 111.0468 110.4404 110.4829 101.325 112.1341 111.0111 110.9541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 16 16 16 25 25 18 18 18 26 26 21 21 21 27 27 22 22 22 13 13 13 34 34 34 9 9 34 34 10 10 10 28 28 28 29 29 29 9 9 28 28 29 29 8 8 15 15 8 8 14 14 13 13 32 32 33 33 12 12 32 32 33 33 11 11 19 19 11 11 17 17 10 10 35 35 10 10 36 36 2 2 14 14 12 12 37 37 3 3 16 16 1 1 12 12 4 4 17 17 6 6 21 21 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 16 16 24 24 24 18 18 25 25 25 21 21 26 26 26 22 22 27 27 27 9 9 9 9 9 9 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 23 23 23 23 14 18 40 41 42 16 20 43 44 45 17 22 46 47 48 21 23 49 50 51 8 30 31 8 30 31 5 11 5 11 7 30 31 7 30 31 7 30 31 14 15 14 15 14 15 16 35 16 35 20 36 20 36 17 19 17 19 17 19 5 7 5 7 5 7 21 37 21 37 1 23 1 23 2 18 2 18 18 38 18 38 3 20 3 20 4 22 4 22 15 38 15 38 22 39 22 39 6 23 6 23 19 39 19 39 -0.7412 179.3682 -179.6177 62.6523 -61.8891 179.8904 -0.1153 -179.9463 62.304 -62.1991 -4.2061 176.1574 -60.2401 64.4041 -177.8829 -177.5885 2.5247 -63.3211 61.3212 178.9763 107.818 -13.3849 -130.1116 -72.5064 166.2906 49.5639 2.5569 -179.7547 -177.0994 0.589 177.6722 -61.4136 56.3886 -60.8503 60.0639 177.8661 54.7433 175.6576 -66.5403 -97.1935 82.3905 141.7858 -38.6301 25.6082 -154.8078 179.8398 -0.2217 0.255 -179.8065 -179.7475 0.1696 -0.1656 179.7514 119.5294 -61.4363 0.3348 179.3691 -115.2508 63.7835 -72.1106 110.2362 49.3772 -128.276 164.4744 -13.1788 178.7371 -2.3345 -0.3301 178.5983 2.8898 -178.4101 -178.0706 0.6294 179.9239 -0.1925 -0.0136 179.87 0.0123 -179.9837 -179.9059 0.0981 -0.0657 179.9396 -179.9642 0.0411 -179.8913 -0.278 1.2014 -179.1854 -179.9435 0.0524 0.0504 -179.9537 178.4321 -1.2422 -0.2953 -179.9696 0.3835 -179.7207 -179.2802 0.6156 179.5504 -0.7795 -0.3297 179.3404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 306 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= 21945 NPrTT= 110839 LenC2= 16011 LenP2D= 48339. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 3.39D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00267 0.00358 0.00387 0.00651 0.00935 0.00995 0.01035 0.01056 0.01072 0.01509 0.01543 0.01778 0.01804 0.01850 0.01962 0.01976 0.01985 0.01986 0.01991 0.02022 0.02041 0.02058 0.02068 0.02080 0.02101 0.02113 0.02134 0.02145 0.02155 0.02166 0.02443 0.02526 0.03700 0.04129 0.04243 0.05339 0.05489 0.05828 0.06502 0.09030 0.09398 0.09657 0.09909 0.09911 0.09921 0.09937 0.10607 0.10609 0.10614 0.10619 0.12663 0.12798 0.13206 0.14861 0.15846 0.15945 0.15978 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16037 0.16066 0.16103 0.16175 0.16773 0.17559 0.21151 0.21696 0.21820 0.22247 0.22359 0.23010 0.23465 0.23749 0.24091 0.24584 0.24632 0.24729 0.24938 0.25000 0.25007 0.25021 0.25059 0.25130 0.25212 0.25702 0.26237 0.27319 0.28215 0.29005 0.31529 0.31851 0.32160 0.32382 0.32418 0.32461 0.32873 0.33013 0.33281 0.33831 0.33841 0.33873 0.33904 0.34141 0.34355 0.34387 0.34416 0.34419 0.34425 0.34440 0.34448 0.34843 0.34952 0.34992 0.35120 0.35277 0.35493 0.38211 0.38266 0.38512 0.38625 0.38786 0.39934 0.40966 0.41109 0.42538 0.43359 0.45390 0.45543 0.45953 0.46508 0.46700 0.47513 0.48738 0.49126 0.49667 0.50243 0.51365 0.53499 0.86020 RFO step: Lambda=-3.19640791D-08. 1 2 3 0.00186595 0.00000114 0.00000000 0.00000041 0.00000013 0.00000013 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 3.74705 2.64815 2.76398 2.64843 2.76561 2.63572 2.77219 2.40048 2.63640 2.76937 2.78193 2.61025 1.93375 2.94392 2.87336 2.08888 2.09168 2.08559 2.08844 2.68541 2.66691 2.87510 2.91858 2.08354 2.08466 2.69242 2.66021 2.66760 2.07009 2.67467 2.07149 2.70644 2.65975 2.06760 2.66758 2.67009 2.06745 2.71080 2.66520 2.06329 2.07850 2.09423 2.09398 2.07849 2.09387 2.09387 2.09185 2.09249 2.07757 2.09310 2.09311 2.07745 2.04468 2.04123 2.04431 2.04689 2.12489 2.08164 2.06834 1.94488 1.87410 1.90314 1.92983 1.93339 1.87619 1.97046 1.88078 1.89937 1.90003 1.92261 1.88851 2.10706 2.10630 2.06911 1.93968 1.91595 1.93157 1.85491 1.93108 1.88840 2.07079 2.17662 2.03537 2.14507 2.12934 2.00865 2.11749 2.07383 2.09185 2.10873 2.08726 2.08717 2.17889 2.01745 2.08683 2.13611 2.04640 2.10045 2.02192 2.18211 2.07914 2.10988 2.03074 2.14255 2.10506 2.08252 2.09560 2.18112 2.01947 2.08260 2.02724 2.17542 2.08052 2.08904 2.08968 2.10446 1.83271 1.94572 1.94524 1.91388 1.91448 1.91038 1.83165 1.94555 1.94496 1.91472 1.91514 1.91039 1.94195 1.94140 1.83078 1.91350 1.91836 1.91641 1.94242 1.94230 1.83103 1.91506 1.91580 1.91561 -0.00398 3.13357 -3.13811 1.07389 -1.06646 3.13855 -0.00763 -3.13492 1.07680 -1.06325 -0.01993 3.12196 -1.05118 1.08776 -3.12461 -3.13930 0.00029 -1.07050 1.07143 -3.14127 1.45429 -0.64455 -2.68859 -1.54699 2.63736 0.59332 0.05183 -3.07275 3.05414 -0.07044 -3.10569 -1.01792 1.05021 -0.98993 1.09784 -3.11721 1.03791 3.12568 -1.08937 -1.69898 1.40138 2.50127 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0.00089 0.00089 0.00087 0.00066 0.00087 -0.00065 -0.00063 -0.00062 0.00048 0.00056 0.00058 0.00082 0.00090 0.00091 0.00030 0.00039 -0.00003 0.00005 -0.00032 -0.00047 -0.00047 -0.00028 -0.00042 -0.00042 -0.00027 -0.00041 -0.00041 0.00033 0.00029 0.00029 0.00024 0.00035 0.00031 -0.00004 0.00002 0.00000 0.00006 0.00005 0.00004 0.00000 0.00000 0.00079 0.00072 0.00077 0.00070 0.00062 0.00055 -0.00179 -0.00187 -0.00171 -0.00179 -0.00170 -0.00179 0.00000 0.00015 0.00006 0.00021 0.00004 0.00004 -0.00003 -0.00003 0.00009 0.00002 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00011 0.00007 -0.00005 0.00012 -0.00003 -0.00004 -0.00019 -0.00008 -0.00009 0.00005 0.00005 -0.00004 -0.00007 -0.00004 -0.00007 0.00002 -0.00018 0.00016 -0.00004 -0.00014 -0.00011 0.00007 0.00010 3.74708 2.64814 2.76398 2.64841 2.76560 2.63566 2.77215 2.40042 2.63638 2.76935 2.78189 2.61030 1.93378 2.94388 2.87338 2.08891 2.09167 2.08559 2.08847 2.68543 2.66688 2.87511 2.91866 2.08353 2.08465 2.69242 2.66025 2.66758 2.07009 2.67467 2.07148 2.70645 2.65975 2.06761 2.66757 2.67006 2.06745 2.71079 2.66520 2.06329 2.07850 2.09422 2.09397 2.07848 2.09386 2.09387 2.09185 2.09249 2.07756 2.09311 2.09310 2.07745 2.04469 2.04123 2.04421 2.04692 2.12493 2.08161 2.06828 1.94480 1.87415 1.90323 1.92988 1.93334 1.87614 1.97048 1.88066 1.89946 1.90002 1.92261 1.88851 2.10697 2.10639 2.06911 1.93969 1.91602 1.93158 1.85489 1.93095 1.88848 2.07075 2.17668 2.03535 2.14515 2.12935 2.00856 2.11750 2.07381 2.09186 2.10873 2.08728 2.08716 2.17892 2.01744 2.08682 2.13611 2.04645 2.10041 2.02192 2.18211 2.07914 2.10987 2.03074 2.14256 2.10506 2.08251 2.09560 2.18107 2.01950 2.08262 2.02726 2.17542 2.08051 2.08905 2.08972 2.10442 1.83271 1.94574 1.94520 1.91388 1.91449 1.91039 1.83163 1.94552 1.94496 1.91475 1.91516 1.91040 1.94193 1.94141 1.83075 1.91350 1.91840 1.91641 1.94244 1.94231 1.83102 1.91506 1.91578 1.91562 -0.00452 3.13309 -3.13760 1.07439 -1.06596 3.13874 -0.00731 -3.13518 1.07654 -1.06351 -0.02070 3.12134 -1.05030 1.08864 -3.12374 -3.13863 0.00116 -1.07115 1.07080 3.14129 1.45477 -0.64398 -2.68801 -1.54617 2.63826 0.59423 0.05213 -3.07236 3.05411 -0.07038 -3.10602 -1.01839 1.04974 -0.99021 1.09742 -3.11763 1.03764 3.12527 -1.08978 -1.69865 1.40166 2.50155 -0.68132 0.42348 -2.75940 3.10177 -0.04753 0.00060 3.13448 -3.10118 0.04663 0.00001 -3.13536 1.35306 -1.75697 -0.69390 2.47925 -2.77734 0.39582 -1.59860 1.52606 0.48526 -2.67327 2.53144 -0.62709 -3.12102 -0.00194 -0.00844 3.11063 -0.00651 3.12900 -3.11712 0.01839 3.13517 -0.00229 0.00137 -3.13609 0.00112 -3.13611 3.13650 -0.00073 0.00293 -3.13448 3.14077 0.00336 3.13504 -0.00700 0.01664 -3.12540 -3.13979 -0.00259 -0.00279 3.13440 3.12321 -0.01674 -0.01256 3.13067 0.01108 -3.12882 -3.13010 0.01318 3.13963 -0.00361 -0.00381 3.13613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.008311 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.660930e-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 2 3 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 11 12 12 14 14 15 15 16 17 17 18 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 19 16 24 18 25 21 26 13 22 27 9 13 34 9 10 28 29 30 31 14 15 12 13 32 33 17 19 16 35 20 36 18 21 37 20 23 38 22 23 39 40 41 42 43 44 45 46 47 48 49 50 51 1.9829 1.4013 1.4626 1.4015 1.4635 1.3948 1.467 1.2703 1.3951 1.4655 1.4721 1.3813 1.0233 1.5579 1.5205 1.1054 1.1069 1.1036 1.1052 1.4211 1.4113 1.5214 1.5444 1.1026 1.1032 1.4248 1.4077 1.4116 1.0954 1.4154 1.0962 1.4322 1.4075 1.0941 1.4116 1.413 1.094 1.4345 1.4104 1.0918 1.0999 1.1082 1.1081 1.0999 1.108 1.108 1.107 1.1073 1.0994 1.1076 1.1076 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 18 21 22 9 9 13 9 9 9 10 10 28 7 7 7 8 8 30 8 8 14 12 12 12 13 13 32 11 11 17 5 5 7 10 10 16 10 10 20 2 2 14 12 12 21 3 3 16 1 1 12 15 15 18 4 4 17 6 6 21 19 19 22 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 6 6 6 49 49 50 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 26 27 13 34 34 10 28 29 28 29 29 8 30 31 30 31 31 14 15 15 13 32 33 32 33 33 17 19 19 7 11 11 16 35 35 20 36 36 14 18 18 21 37 37 16 20 20 12 23 23 18 38 38 17 22 22 21 23 23 22 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.1513 116.9539 117.1306 117.2781 121.7471 119.2694 118.5071 111.4333 107.3781 109.0419 110.5712 110.7754 107.4975 112.8989 107.7608 108.8257 108.8636 110.1572 108.2038 120.7258 120.6819 118.5513 111.1357 109.7759 110.6707 106.2787 110.6429 108.1975 118.6475 124.7114 116.618 122.9034 122.0019 115.0872 121.3232 118.8215 119.8539 120.8214 119.5913 119.5863 124.8415 115.5913 119.5668 122.3902 117.2502 120.3469 115.8476 125.0257 119.1262 120.8871 116.3529 122.7591 120.6109 119.3196 120.0691 124.9688 115.707 119.3242 116.1523 124.6423 119.2052 119.6934 119.7297 120.5768 105.0067 111.4814 111.4541 109.6572 109.6915 109.4566 104.9457 111.4719 111.4381 109.7053 109.7296 109.4574 111.2654 111.2341 104.8958 109.6353 109.9141 109.8023 111.2927 111.2854 104.9103 109.7249 109.7673 109.7566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 16 16 16 25 25 18 18 18 26 26 21 21 21 27 27 22 22 22 13 13 13 34 34 34 9 9 34 34 10 10 10 28 28 28 29 29 29 9 9 28 28 29 29 8 8 15 15 8 8 14 14 13 13 32 32 33 33 12 12 32 32 33 33 11 11 19 19 11 11 17 17 10 10 35 35 10 10 36 36 2 2 14 14 12 12 37 37 3 3 16 16 1 1 12 12 4 4 17 17 6 6 21 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 16 16 24 24 24 18 18 25 25 25 21 21 26 26 26 22 22 27 27 27 9 9 9 9 9 9 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 23 23 23 14 18 40 41 42 16 20 43 44 45 17 22 46 47 48 21 23 49 50 51 8 30 31 8 30 31 5 11 5 11 7 30 31 7 30 31 7 30 31 14 15 14 15 14 15 16 35 16 35 20 36 20 36 17 19 17 19 17 19 5 7 5 7 5 7 21 37 21 37 1 23 1 23 2 18 2 18 18 38 18 38 3 20 3 20 4 22 4 22 15 38 15 38 22 39 22 39 6 23 6 23 19 39 19 -0.2279 179.5403 -179.8004 61.5295 -61.1038 179.8258 -0.4372 -179.6175 61.6963 -60.9198 -1.1418 178.875 -60.2285 62.3238 -179.027 -179.8685 0.0166 -61.3352 61.3885 180.0184 83.3245 -36.9298 -154.0446 -88.6361 151.1096 33.9948 2.9694 -176.0555 174.9892 -4.0357 -177.9432 -58.3227 60.1726 -56.7189 62.9016 -178.6031 59.4679 179.0884 -62.4163 -97.3441 80.293 143.312 -39.0509 24.2435 -158.1194 177.7209 -2.7245 0.0343 179.5889 -177.6872 2.6695 0.0004 -179.6429 77.4794 -100.7082 -39.8018 142.0106 -159.1654 22.6469 -91.4908 87.5438 27.9013 -153.0641 145.1381 -35.8272 -178.8211 -0.1196 -0.4875 178.214 -0.3755 179.2763 -178.5964 1.0553 179.627 -0.1327 0.077 -179.6827 0.0658 -179.6843 179.7091 -0.0411 0.1672 -179.5864 179.9485 0.1949 179.6179 -0.3995 0.9555 -179.0619 -179.8919 -0.1437 -0.1628 179.5855 178.9493 -0.9552 -0.7172 179.3783 0.6335 -179.2582 -179.3507 0.7576 179.8958 -0.2006 -0.2224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 414.1216999999997 AuxInfo=1/0/N:25,24,26,27,15,20,8,9,14,17,11,23,10,12,19,18,16,21,22,13,1,7,5,3,2,4,6/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:51BrOOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s11;s5s7s11;s10;s10;s2s14;s12;s3s16;s1s12;s15s18;s4s17;s6s21;s19s22;s2;s3;s4;s6;s8;s8;s9;s9;s11;s11;s7;s14;s15;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3546017 0.0530284 0.0522461 -14.00806 -9.99051 -9.96534 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0.12165 0.12804 0.12991 0.13908 0.14316 0.14932 0.15464 0.15926 0.16439 0.16759 0.17265 0.17538 0.17731 0.17890 0.18061 0.18196 0.18511 0.18561 0.19291 0.19652 0.19834 0.20198 0.21247 0.21544 0.22331 0.22446 0.22703 0.23050 0.23075 0.23573 0.23886 0.24047 0.25349 0.25776 0.26426 0.27916 0.28026 0.28327 0.28895 0.29132 0.29720 0.29892 0.30423 0.30854 0.31189 0.31489 0.31880 0.32159 0.32523 0.33339 0.33562 0.33988 0.34612 0.35549 0.36487 0.37355 0.37572 0.37748 0.38552 0.39020 0.39936 0.40499 0.40693 0.40920 0.41407 0.41500 0.42073 0.42784 0.43204 0.43572 0.44278 0.44426 0.45159 0.45305 0.45734 0.46092 0.46453 0.46635 0.46970 0.47715 0.48722 0.49953 0.52109 0.52955 0.53645 0.53998 0.54627 0.54828 0.56145 0.56903 0.58404 0.59117 0.60305 0.61378 0.62283 0.62757 0.63487 0.66169 0.66659 0.67415 0.68421 0.71187 0.71752 0.72631 0.73988 0.74596 0.75812 0.76335 0.78090 0.78426 0.79909 0.80477 0.83526 0.84882 0.85163 0.85540 0.85635 0.86576 0.87181 0.87827 0.88460 0.89362 0.91017 0.91704 0.92738 0.95525 0.95688 0.98351 0.99502 1.00831 1.01939 1.03137 1.03475 1.05231 1.05314 1.05791 1.06402 1.06776 1.07016 1.07071 1.07475 1.08042 1.08426 1.09759 1.11287 1.11527 1.12160 1.13034 1.13409 1.15612 1.15846 1.16583 1.17603 1.19210 1.20418 1.23857 1.25616 1.29789 1.32858 1.35029 1.37405 1.40199 1.42632 1.48596 1.49686 1.53421 1.71815 1.78154 1.79491 1.82050 1.82660 8.77897 22.27348 22.31897 22.49758 22.51835 22.52215 22.52608 22.52970 22.54226 22.55032 22.59009 22.61316 22.61927 22.65999 22.68264 22.69620 22.70910 22.72192 22.73870 22.81788 22.82110 31.50157 41.55306 41.56805 41.57653 41.57907 41.58840 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79363 -18.79184 -18.78183 -18.77967 -18.72328 -14.00806 -9.99051 -9.96534 -9.96308 -9.95053 -9.94917 -9.94880 -9.94843 -9.94786 -9.94180 -9.93906 -9.92362 -9.92133 -9.91175 -9.91110 -9.90734 -9.89728 -9.89301 -9.89266 -9.89089 -9.88613 -0.99441 -0.98151 -0.97409 -0.96227 -0.96139 -0.83237 -0.80653 -0.77515 -0.75330 -0.72525 -0.71081 -0.68679 -0.68216 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.2830 -2.0820 0.2600 2.4593 -157.1309 -151.5364 -157.0251 0.5291 3.3570 4.6129 -1.9001 3.6944 -1.7943 0.5291 3.3570 4.6129 -62.0273 42.3855 39.4257 115.9554 80.4460 -40.5918 -109.8332 8.5768 7.1361 8.9417 -21988.3956 -1693.5855 -1915.8514 239.4137 -109.5684 32.2093 31.2223 -589.6604 52.4000 -3277.7800 -3469.8721 -628.8231 -122.1045 -51.4621 -51.3782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.1216999999997 AuxInfo=1/0/N:25,24,26,27,15,20,8,9,14,17,11,23,10,12,19,18,16,21,22,13,1,7,5,3,2,4,6/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:51BrOOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s11;s5s7s11;s10;s10;s2s14;s12;s3s16;s1s12;s15s18;s4s17;s6s21;s19s22;s2;s3;s4;s6;s8;s8;s9;s9;s11;s11;s7;s14;s15;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2142866 0.0575720 0.0538856 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= 292 294 295 295 295 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 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= 21945 NPrTT= 110839 LenC2= 16562 LenP2D= 49491. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 3.83D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 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= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1218.71503087932 -1218.70834499336 0.006685885957 -1218.97146651309 -0.263121519730 -1218.32304491925 0.648421593843 -1219.09657408579 -0.773529166548 -1219.14711777507 -0.050543689277 -1219.15309926408 -0.005981489009 -1219.15354012442 -0.000440860340 -1219.15358775189 -0.000047627465 -1219.15359537110 -0.000007619210 -1219.15359598356 -0.000000612460 -1219.15359602489 -0.000000041332 -1219.15359603466 -0.000000009769 -1219.15359603604 -0.000000001381 -1219.15359603624 -0.000000000203 -1219.15359603623 0.000000000009 -1219.15359604 16 1.205802105923e+03 -7.407063119796e+03 2.699667090276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 327763 IEndB= 327763 NGot= 939524096 MDV= 939315054 LenX= 939315054 LenY= 939212852 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. -5.04790337e-01 -8.19108801e-01 1.02291835e-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 8 8 8 8 8 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 1 0.000966254 -0.014498093 0.028784455 0.007443011 -0.001634090 0.001238153 0.006231389 -0.001382540 0.001028807 -0.007267880 0.003868996 0.001094086 0.004168118 0.070541886 -0.012496672 -0.004869273 0.002514432 0.002179676 0.017641091 0.016884986 -0.024167033 -0.004682267 0.004493900 0.006692262 -0.007129283 -0.001009813 -0.007641854 -0.006618961 -0.008118255 0.004649531 -0.003005491 -0.009277688 -0.012506755 -0.003602568 0.000503584 -0.010713589 0.009788461 -0.070167803 0.005239252 -0.005151380 0.000704223 -0.001231544 -0.000571420 0.007993533 -0.001161920 0.007014097 0.014289225 -0.000769570 0.004329152 -0.001358558 -0.002337966 0.001361195 -0.015934485 0.000955855 -0.008121262 0.003317133 0.004182459 -0.004162376 0.008628911 -0.001682064 0.000562985 -0.002250302 0.017659442 -0.007198824 0.004218947 -0.018423898 0.006875795 -0.003353040 0.007259942 0.013982397 0.004779435 0.001489343 0.011208718 -0.008793927 0.001922008 -0.010311986 0.004352457 0.009859574 -0.013105886 0.006378690 -0.002487185 0.001913361 -0.001630838 -0.004883484 0.001457102 -0.002159808 -0.001719601 -0.004322565 -0.009616716 0.003446743 -0.000777957 0.001002032 0.002568059 0.001261497 0.001673124 0.006348389 0.004384394 0.001469083 0.001575942 -0.005286889 -0.003545798 0.000054356 -0.001571057 -0.006673862 0.000766017 -0.004433017 0.001880857 -0.000014289 -0.000079450 0.000195841 -0.003964281 0.001829229 0.005258540 0.000050152 0.000794684 -0.000609211 0.002423966 -0.001248826 -0.008407377 0.000340953 -0.004164159 -0.006714374 -0.005816998 -0.005550961 -0.005813888 0.005293044 0.002086488 0.008164788 -0.000197777 -0.002923372 0.007832100 0.004760212 -0.001545849 0.007132939 -0.006146978 0.004232152 0.004239158 -0.006279519 -0.000853632 -0.004769669 -0.008261780 -0.001523302 0.001683002 -0.008239568 0.002049875 -0.007281109 0.005530058 0.006687648 0.002321214 0.005527358 0.001810799 -0.001321770 0.008224232 0.070541886 0.010620391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.19254989615 -1219.19258263851 -0.000032742366 -1219.19258257128 0.000000067236 -1219.19258272777 -0.000000156494 -1219.19258276638 -0.000000038611 -1219.19258277426 -0.000000007881 -1219.19258277458 -0.000000000320 -1219.19258277459 -0.000000000011 -1219.19258277461 -0.000000000015 -1219.19258277 9 1.204518911860e+03 -7.398831933094e+03 2.696063875119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 327763 IEndB= 327763 NGot= 939524096 MDV= 939315054 LenX= 939315054 LenY= 939212852 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800985 -18.797100 -18.785271 -18.783789 -18.728969 -14.023660 -9.997809 -9.976813 -9.973474 -9.964277 -9.957490 -9.956929 -9.955850 -9.951473 -9.946095 -9.944185 -9.933711 -9.930771 -9.922852 -9.914715 -9.914149 -9.904925 -9.899621 -9.899038 -9.895604 -9.892728 -0.985608 -0.969774 -0.968055 -0.952989 -0.940987 -0.840685 -0.804995 -0.771182 -0.753703 -0.726147 -0.708939 -0.687234 -0.679209 -0.672588 -0.658660 -0.644593 -0.636017 -0.625181 -0.611948 -0.573335 -0.559589 -0.541557 -0.534910 -0.526058 -0.513758 -0.491588 -0.477213 -0.466138 -0.462980 -0.452558 -0.446725 -0.439983 -0.423707 -0.419330 -0.414989 -0.411885 -0.411227 -0.410834 -0.402034 -0.399013 -0.393549 -0.389180 -0.384566 -0.379135 -0.376851 -0.366960 -0.364437 -0.358835 -0.352998 -0.348892 -0.340721 -0.336029 -0.331068 -0.323696 -0.318198 -0.310859 -0.308566 -0.296016 -0.294016 -0.285177 -0.280771 -0.279265 -0.270481 -0.265269 -0.264666 -0.263276 -0.257265 -0.220632 -0.216660 -0.203574 -0.200396 -0.183775 -0.169775 -0.058031 -0.044226 -0.040145 -0.023567 -0.019381 -0.011564 0.019368 0.025382 0.032965 0.036658 0.046058 0.056245 0.066603 0.078971 0.088212 0.090349 0.091790 0.095025 0.097471 0.102971 0.109466 0.112575 0.117179 0.119328 0.123604 0.130041 0.136489 0.149279 0.151975 0.154223 0.160057 0.161710 0.162485 0.165874 0.168649 0.171762 0.174265 0.174495 0.176184 0.180297 0.181752 0.186343 0.190160 0.194901 0.195873 0.206625 0.211695 0.216084 0.221711 0.225862 0.233426 0.234135 0.238691 0.242555 0.250124 0.253834 0.258794 0.268574 0.268812 0.282231 0.285494 0.286011 0.291084 0.294230 0.298442 0.299389 0.301660 0.305279 0.313551 0.316264 0.320851 0.324889 0.328674 0.331929 0.335216 0.342118 0.348831 0.352137 0.363388 0.367262 0.369858 0.373040 0.381783 0.390841 0.395973 0.397296 0.403940 0.405202 0.412063 0.419542 0.419967 0.426643 0.429365 0.431609 0.437131 0.440418 0.443268 0.446075 0.452477 0.457607 0.463344 0.471026 0.486457 0.494349 0.501877 0.509360 0.518602 0.524876 0.530497 0.533302 0.543264 0.550917 0.562464 0.583650 0.589667 0.600565 0.610087 0.614095 0.629307 0.651282 0.657748 0.675903 0.687882 0.693743 0.714883 0.731223 0.733850 0.738515 0.745788 0.753062 0.757547 0.784517 0.792741 0.806083 0.822133 0.838959 0.840487 0.849298 0.853986 0.855152 0.859712 0.866409 0.871304 0.892296 0.908540 0.913777 0.918693 0.925199 0.956095 0.983842 0.989425 0.995883 1.011331 1.024007 1.036216 1.041379 1.043527 1.047240 1.050481 1.052352 1.053856 1.054683 1.062763 1.072884 1.079521 1.088866 1.091905 1.105834 1.115421 1.118194 1.142533 1.144665 1.152688 1.161893 1.175406 1.181054 1.197564 1.238531 1.267961 1.293830 1.315735 1.327091 1.356106 1.384887 1.413170 1.457037 1.482033 1.508316 1.708243 1.773459 1.787503 1.801980 1.807468 8.186804 22.258133 22.304114 22.476776 22.506437 22.515638 22.516359 22.521587 22.534591 22.540694 22.575551 22.604958 22.608793 22.651199 22.672336 22.680272 22.688346 22.694774 22.723710 22.794929 22.801367 31.493113 41.546288 41.560123 41.562400 41.567032 41.573590 29.116235 29.116265 29.116354 29.116393 29.117764 22.045477 15.957748 15.955794 15.955451 15.956215 15.955875 15.958150 15.955774 15.958140 15.958257 15.958265 15.955049 15.958747 15.953586 15.953307 15.954639 15.955360 15.954499 15.953731 15.956372 15.954525 2.483129 2.481624 2.603955 2.600823 2.447951 2.107586 1.371861 1.555289 0.954768 1.553436 1.598384 1.553405 1.638210 1.652666 1.620660 1.639052 1.648694 1.651516 1.674020 1.607828 1.472411 1.475046 1.681579 1.593962 1.572391 1.461408 1.455473 1.334225 1.588923 1.501480 1.668696 1.345808 1.181888 1.394399 1.279805 1.177629 1.178244 1.177405 1.143282 1.171406 1.317918 1.389036 1.316935 1.341588 1.440765 1.308123 1.235285 1.334848 1.128191 1.371112 1.835511 1.212500 1.513635 1.474366 1.402378 1.620437 1.144981 1.433287 1.911084 1.756449 2.147817 2.063497 1.758070 2.055845 0.943502 1.608866 1.166231 1.595609 1.903478 1.576960 2.162585 1.904186 1.836101 1.480810 1.634280 1.688336 1.563303 1.734507 1.976407 1.582693 0.660815 1.641992 0.794721 0.556942 1.956708 1.924190 1.208762 1.095572 1.494574 1.445677 1.176727 1.347189 1.244475 1.639645 1.272729 1.572279 1.343577 1.354072 1.229123 1.274902 1.371024 1.269982 1.429813 1.608373 1.386087 1.239987 1.276845 1.219783 1.231662 1.566638 1.207248 1.556239 1.630418 1.653375 1.386394 1.549670 1.545542 1.459598 1.631621 1.739304 2.005696 1.767495 1.152319 1.149603 1.129424 1.513141 1.181197 1.490022 1.357934 1.686574 1.509670 1.596881 1.366938 1.427626 1.781371 1.772318 1.538732 1.696851 1.482198 1.867057 1.642450 1.676710 1.711892 1.678961 1.526572 1.743828 1.436317 1.583905 1.546259 1.894295 1.476350 2.339850 1.819719 1.728018 1.609817 1.955666 2.298972 2.583083 2.286103 2.201030 2.257483 2.018529 1.965580 1.733700 2.007284 1.895707 2.186889 2.029815 1.693251 1.876161 2.043300 1.622664 1.834516 1.668242 1.398481 1.680859 1.780760 2.268966 2.129574 1.836739 2.204161 1.898083 1.931725 2.114653 2.038043 2.864112 2.720431 2.595694 2.865864 2.169536 2.392918 2.229166 2.337573 2.149563 2.301634 2.313757 2.307950 2.308562 2.361596 2.405368 2.671736 2.321455 2.603804 2.357661 2.341480 2.385319 2.502744 2.530576 2.821806 2.807920 2.893286 2.875506 2.905635 2.884973 2.824332 2.685416 2.690494 2.796386 2.816241 2.667554 2.814992 2.752947 2.911253 2.971852 2.901090 2.800831 2.738909 2.811949 2.650992 2.691894 2.723312 2.575974 2.650934 2.514500 2.567673 2.745514 2.754633 2.794772 2.787333 2.737615 2.645089 2.713102 2.642926 2.915802 2.927223 2.861427 3.006875 2.842622 2.887807 2.967921 2.763622 2.797498 2.754412 2.835278 2.978685 2.921239 2.970852 3.195905 3.256675 3.266230 3.303202 5.115239 5.341047 5.340286 5.434200 5.447947 3.578304 57.408049 57.408349 57.401593 57.390709 57.390413 57.390500 57.393055 57.404001 57.409332 57.403796 57.410108 57.407912 57.396114 57.395936 57.389395 57.389712 57.391669 57.398015 57.383530 57.384095 80.073000 105.842865 105.841474 105.842315 105.843694 105.840336 1.204518911860D+03 PT12953.900S 2018-04-14T15:10:29.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.21241 0.77837 1.06417 1.27849 1.34067 0.26565 0.49585 0.49624 0.02121 0.02537 0.03332 1.13230 0.85935 0.94679 0.89236 1.14486 0.99650 1.30425 0.34133 0.14736 0.46808 1.13230 0.85935 0.94699 0.89109 1.06921 1.06772 1.30769 0.26956 0.21629 0.47072 1.13230 0.85935 0.94711 0.89043 1.11207 1.24306 1.09166 0.30059 0.41077 0.23850 1.13242 0.85927 0.97005 0.82888 1.29531 1.07060 1.05342 0.43072 0.20571 0.36837 1.13231 0.85934 0.94798 0.89001 1.17291 1.28300 0.98862 0.36096 0.44770 0.13660 1.15919 0.83113 0.82559 0.70184 0.95927 0.97741 1.16688 0.11876 0.14011 0.47638 1.17424 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0.20726 1.17440 0.81396 0.76908 0.34130 0.77201 0.88824 0.88682 0.00494 0.04185 0.11651 1.17449 0.81383 0.73397 0.78282 0.85427 0.74620 0.92729 0.23195 0.00876 0.18945 1.17431 0.81411 0.74574 0.52574 0.90695 0.88312 0.84772 0.03522 0.20164 0.20095 1.17439 0.81393 0.77013 0.31669 0.84505 0.77826 0.92661 0.15758 -0.02756 0.02787 1.17440 0.81395 0.77044 0.33666 0.81969 0.92128 0.80642 0.14712 0.02141 -0.01383 1.17428 0.81407 0.74616 0.51197 0.84121 0.90307 0.90715 0.17565 0.06094 0.13139 1.17435 0.81431 0.74811 0.68611 0.95876 0.79582 0.88099 0.21487 0.10805 0.15631 1.17435 0.81431 0.74820 0.68634 0.93642 0.80067 0.89812 0.21256 0.10832 0.15968 1.17435 0.81430 0.74873 0.69169 0.96833 0.83789 0.82926 0.19696 0.15174 0.12619 1.17435 0.81430 0.74862 0.69096 0.96098 0.87570 0.79924 0.19468 0.15886 0.12210 0.51087 0.24557 0.51428 0.28225 0.50989 0.22783 0.51493 0.25444 0.50823 0.23816 0.50864 0.24067 0.49259 0.19747 0.51609 0.23890 0.51497 0.24025 0.51190 0.20927 0.51596 0.24380 0.51241 0.22222 0.51301 0.24085 0.51199 0.27166 0.51177 0.26951 0.51317 0.24167 0.51168 0.26972 0.51167 0.26968 0.51085 0.25744 0.51162 0.26575 0.51268 0.23948 0.51132 0.26507 0.51138 0.26575 0.51244 0.23669 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 O O O O O 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 H -0.037527 -0.243475 -0.240214 -0.237313 -0.272296 -0.229935 -0.330460 -0.549245 -0.409755 0.548015 -0.738490 0.610132 0.243815 -0.562069 -0.440069 0.220170 -0.512933 0.190882 -0.463030 -0.335514 0.217044 0.202462 -0.265895 -0.537667 -0.538959 -0.539433 -0.539790 0.243563 0.203467 0.262281 0.230629 0.253608 0.250696 0.309942 0.245011 0.244773 0.278830 0.240234 0.265362 0.246137 0.216347 0.218720 0.245160 0.218599 0.218652 0.231707 0.222625 0.247841 0.223610 0.222874 0.250879 0.00000 -4.38165449e-01 -4.73276133e-01 6.09428144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1137 -1.2029 1.5490 2.2554 -165.8245 -152.5133 -161.7639 3.2778 -8.3126 -13.0147 -5.7906 7.5206 -1.7300 3.2778 -8.3126 -13.0147 32.5741 182.6335 137.8323 80.0593 102.4482 2.7350 -23.2617 9.5118 7.5488 -2.1871 -18969.2118 -3152.0204 -2398.3308 -288.5564 -698.9078 -1047.0291 43.2918 -222.4202 75.2949 -3156.3535 -3103.1567 -926.7992 -525.7225 10.8169 -309.9689 0 -1219.1925828 4.919E-9 9.013E-6 -4.3051806,5.591388,-1.2862074,2.436948,-6.1802132,-9.6760835 C01[X(C20H24Br1N1O5)] -0.4381654 -0.4732761 0.6094281 @ 0.000011676 -0.000006589 -0.000004855 0.000001700 -0.000001134 -0.000008367 0.000007948 0.000007209 -0.000010401 -0.000011833 -0.000007826 0.000001337 -0.000007076 -0.000019175 -0.000006532 -0.000015432 -0.000008756 -0.000000901 0.000041265 0.000021471 0.000015437 -0.000002181 -0.000033165 0.000005623 -0.000018326 -0.000018209 0.000003427 0.000008294 0.000010378 -0.000019288 -0.000024941 0.000010326 -0.000005759 0.000015924 -0.000010341 0.000005835 -0.000008669 0.000014543 -0.000007683 0.000007193 0.000005385 0.000010241 0.000002270 -0.000012885 0.000007912 -0.000012799 -0.000000260 0.000001009 -0.000003080 0.000011586 0.000004069 -0.000010295 0.000012440 0.000009728 -0.000014053 0.000010787 0.000016392 -0.000004666 -0.000008729 0.000000252 0.000013823 0.000005917 -0.000007723 0.000016938 -0.000003643 0.000006479 -0.000002155 -0.000004561 -0.000004534 -0.000006872 -0.000005202 -0.000003674 -0.000002474 0.000005688 -0.000004802 0.000009080 -0.000007050 -0.000008208 0.000011537 -0.000004951 0.000000564 -0.000014521 0.000011531 0.000002617 0.000004803 0.000013417 -0.000001343 -0.000008681 0.000004118 -0.000004559 0.000014775 0.000002970 -0.000000585 0.000004697 -0.000000810 -0.000005973 0.000001407 0.000005329 0.000003724 -0.000005413 -0.000000355 0.000002432 0.000002129 0.000000254 -0.000006189 0.000004905 0.000003565 0.000003150 -0.000004099 0.000001560 -0.000003590 -0.000002208 0.000002234 -0.000002556 0.000001352 -0.000001994 -0.000002858 0.000003476 0.000005480 -0.000002277 0.000002771 0.000004264 0.000003090 0.000004963 0.000004470 -0.000006487 -0.000003907 -0.000001498 0.000002066 -0.000002979 -0.000004828 0.000001129 -0.000001138 0.000001625 0.000005990 -0.000004355 -0.000007525 0.000003809 -0.000000342 0.000000409 0.000007205 -0.000002006 -0.000006329 0.000007536 0.000001774 0.000001281 0.000001641 -0.000001942 -0.000002302 -0.000001983 0.000001743 -0.000000120 -0.000001570 414.1216999999997 AuxInfo=1/0/N:25,24,26,27,15,20,8,9,14,17,11,23,10,12,19,18,16,21,22,13,1,7,5,3,2,4,6/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:51BrOOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s11;s5s7s11;s10;s10;s2s14;s12;s3s16;s1s12;s15s18;s4s17;s6s21;s19s22;s2;s3;s4;s6;s8;s8;s9;s9;s11;s11;s7;s14;s15;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000288413 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H24BrNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.1216999999997 0 1 AuxInfo=1/0/N:25,24,26,27,15,20,8,9,14,17,11,23,10,12,19,18,16,21,22,13,1,7,5,3,2,4,6/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:51BrOOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s11;s5s7s11;s10;s10;s2s14;s12;s3s16;s1s12;s15s18;s4s17;s6s21;s19s22;s2;s3;s4;s6;s8;s8;s9;s9;s11;s11;s7;s14;s15;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9813.inp" -scrdir="/scratch/" chk=000288413-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288413 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 16 16 16 16 16 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 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000038 0.069218 0.024202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.0565902109 319 739 319 99 99 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 C20H24BrNO5 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 0 414.1216999999997 AuxInfo=1/0/N:25,24,26,27,15,20,8,9,14,17,11,23,10,12,19,18,16,21,22,13,1,7,5,3,2,4,6/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:51BrOOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;;s11;s5s7s11;s10;s10;s2s14;s12;s3s16;s1s12;s15s18;s4s17;s6s21;s19s22;s2;s3;s4;s6;s8;s8;s9;s9;s11;s11;s7;s14;s15;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2142866 0.0575720 0.0538856 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= 21945 NPrTT= 110839 LenC2= 16562 LenP2D= 49491. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 3.83D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 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= 300 300 301 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1218.77557577054 -1218.20088826374 0.574687506803 -1218.75246619535 -0.551577931610 -1219.13015907736 -0.377692882013 -1219.15248380203 -0.022324724671 -1219.19064943844 -0.038165636412 -1219.19229371924 -0.001644280800 -1219.19258616164 -0.000292442392 -1219.19262285505 -0.000036693410 -1219.19262682106 -0.000003966015 -1219.19262744818 -0.000000627118 -1219.19262766616 -0.000000217983 -1219.19262772329 -0.000000057131 -1219.19262773789 -0.000000014594 -1219.19262773963 -0.000000001742 -1219.19262773976 -0.000000000131 -1219.19262773982 -0.000000000058 -1219.19262774 17 1.204518791062e+03 -7.398831921390e+03 2.696063912378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 328291 IEndB= 328291 NGot= 939524096 MDV= 939314526 LenX= 939314526 LenY= 939212324 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= 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= 939523263 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= 610000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 154 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 5.46D+02 1.03D+01. AX will form 154 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 2.14D+02 3.40D+00. 153 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.14D+00 1.19D-01. 153 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 9.19D-04 2.06D-03. 101 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 6.20D-08 2.19D-05. 9 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 8.03D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 3.60D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 726 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.250 -7.707 288.399 -22.023 -20.231 219.560 455.909 -27.600 567.152 -42.326 -52.027 392.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7951.800S 2018-04-14T15:43:50.000+02:00 -18.80099 -18.79711 -18.78527 -18.78378 -18.72897 -14.02366 -9.99781 -9.97682 -9.97349 -9.96428 -9.95748 -9.95693 -9.95584 -9.95147 -9.94609 -9.94418 -9.93372 -9.93077 -9.92286 -9.91473 -9.91415 -9.90492 -9.89962 -9.89903 -9.89560 -9.89273 -0.98561 -0.96977 -0.96806 -0.95299 -0.94098 -0.84068 -0.80500 -0.77118 -0.75370 -0.72615 -0.70894 -0.68724 -0.67921 -0.67259 -0.65866 -0.64459 -0.63602 -0.62518 -0.61195 -0.57333 -0.55959 -0.54155 -0.53491 -0.52606 -0.51376 -0.49159 -0.47721 -0.46614 -0.46298 -0.45256 -0.44672 -0.43998 -0.42371 -0.41933 -0.41499 -0.41189 -0.41123 -0.41083 -0.40203 -0.39901 -0.39355 -0.38918 -0.38457 -0.37914 -0.37685 -0.36696 -0.36444 -0.35883 -0.35300 -0.34889 -0.34072 -0.33603 -0.33107 -0.32369 -0.31820 -0.31086 -0.30857 -0.29601 -0.29402 -0.28518 -0.28078 -0.27926 -0.27048 -0.26527 -0.26467 -0.26327 -0.25727 -0.22064 -0.21666 -0.20357 -0.20039 -0.18378 -0.16977 -0.05803 -0.04423 -0.04015 -0.02356 -0.01938 -0.01156 0.01936 0.02539 0.03296 0.03665 0.04608 0.05624 0.06661 0.07897 0.08821 0.09035 0.09179 0.09503 0.09747 0.10297 0.10947 0.11257 0.11718 0.11933 0.12360 0.13004 0.13649 0.14928 0.15198 0.15422 0.16006 0.16171 0.16250 0.16589 0.16865 0.17176 0.17426 0.17450 0.17618 0.18030 0.18176 0.18638 0.19017 0.19490 0.19586 0.20661 0.21168 0.21608 0.22171 0.22584 0.23344 0.23412 0.23870 0.24256 0.25011 0.25383 0.25878 0.26858 0.26879 0.28221 0.28549 0.28601 0.29106 0.29421 0.29843 0.29936 0.30167 0.30529 0.31354 0.31624 0.32083 0.32488 0.32866 0.33193 0.33522 0.34211 0.34881 0.35211 0.36340 0.36725 0.36984 0.37304 0.38179 0.39083 0.39596 0.39729 0.40394 0.40519 0.41208 0.41952 0.41995 0.42662 0.42938 0.43160 0.43709 0.44042 0.44327 0.44605 0.45250 0.45757 0.46337 0.47104 0.48644 0.49436 0.50189 0.50937 0.51859 0.52489 0.53051 0.53327 0.54325 0.55092 0.56246 0.58365 0.58966 0.60056 0.61008 0.61407 0.62930 0.65126 0.65777 0.67591 0.68787 0.69376 0.71488 0.73123 0.73385 0.73851 0.74578 0.75308 0.75756 0.78451 0.79273 0.80608 0.82209 0.83895 0.84048 0.84930 0.85398 0.85514 0.85971 0.86642 0.87131 0.89229 0.90854 0.91377 0.91871 0.92520 0.95611 0.98384 0.98942 0.99588 1.01132 1.02399 1.03621 1.04137 1.04353 1.04724 1.05049 1.05235 1.05385 1.05470 1.06277 1.07287 1.07954 1.08886 1.09190 1.10585 1.11541 1.11819 1.14251 1.14464 1.15269 1.16190 1.17541 1.18104 1.19755 1.23852 1.26796 1.29382 1.31574 1.32709 1.35610 1.38488 1.41316 1.45703 1.48203 1.50834 1.70825 1.77343 1.78752 1.80195 1.80748 8.18684 22.25813 22.30412 22.47678 22.50643 22.51564 22.51636 22.52159 22.53459 22.54070 22.57556 22.60495 22.60879 22.65120 22.67234 22.68027 22.68835 22.69477 22.72371 22.79492 22.80137 31.49312 41.54628 41.56012 41.56240 41.56703 41.57359 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 O O O O O 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 H -0.037481 -0.243486 -0.240240 -0.237249 -0.272267 -0.229926 -0.330451 -0.549188 -0.409775 0.548159 -0.738629 0.610364 0.243801 -0.562119 -0.440147 0.220259 -0.512799 0.191041 -0.463207 -0.335684 0.216847 0.202366 -0.265873 -0.537647 -0.539003 -0.539466 -0.539764 0.243555 0.203413 0.262260 0.230663 0.253615 0.250738 0.309941 0.245035 0.244771 0.278817 0.240227 0.265364 0.246136 0.216350 0.218706 0.245167 0.218592 0.218662 0.231726 0.222634 0.247840 0.223604 0.222880 0.250872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O O O O O N C C C C C C C C C C C C C C C C C C C C -0.037481 -0.243486 -0.240240 -0.237249 -0.272267 -0.229926 -0.020510 -0.102220 0.083148 0.548159 -0.234276 0.610364 0.243801 -0.317084 -0.195376 0.220259 -0.233982 0.191041 -0.463207 -0.095457 0.216847 0.202366 -0.000509 0.143544 0.143418 0.162733 0.157591 0.00000 -4.99663027e-01 -5.19488891e-01 5.18094752e-01 3.01250498e+02 -7.70676507e+00 2.88398952e+02 -2.20229904e+01 -2.02312579e+01 2.19559689e+02 -0.0007 -0.0004 0.0007 0.3001 3.2981 4.6448 8.7898 13.4041 15.0837 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 7.5939 13.3740 15.0713 25.9584 36.5420 44.1084 52.7600 59.2515 79.7983 86.6820 99.8323 117.5427 136.1320 145.6804 151.8561 171.3326 177.4087 181.8763 187.3898 209.0983 215.3854 221.2508 248.2748 254.0538 257.6193 272.7317 279.1897 294.6816 305.4901 351.5978 359.2855 365.7662 385.2305 387.9546 400.2081 432.3412 451.2803 459.6669 464.6522 478.2539 538.8575 560.8178 579.8156 588.5881 601.3418 603.8639 630.1155 639.5025 691.8135 721.1981 722.0782 732.4526 743.7517 746.0287 771.9606 792.9782 808.4846 832.4796 853.7116 861.8279 880.4359 915.1387 922.4864 924.4878 939.3032 983.1488 984.9594 999.9382 1001.0309 1013.8182 1049.5490 1065.9918 1111.4610 1111.9555 1112.5418 1113.3026 1133.2252 1137.9455 1143.3431 1146.3347 1157.3244 1158.6222 1174.9173 1176.4219 1195.5507 1199.4350 1221.7573 1261.4749 1262.1636 1267.0259 1271.8251 1279.2456 1283.2209 1289.8320 1301.1334 1359.5243 1363.4381 1393.9035 1400.2709 1410.9688 1435.3071 1436.0924 1440.9487 1444.6770 1451.2829 1463.6014 1466.6984 1467.3496 1468.4054 1469.4214 1470.7797 1471.6127 1472.4560 1472.8743 1479.9740 1495.4941 1501.6555 1507.6312 1570.4366 1591.5226 1602.2472 1611.5304 1619.7385 2952.5949 2954.5765 2959.2528 2963.8646 2993.8626 3015.1452 3026.7272 3038.1341 3040.3614 3047.3965 3052.2636 3053.8310 3087.8536 3092.4573 3122.9238 3123.1571 3130.7548 3130.8510 3131.1303 3142.6037 3161.3850 3161.9703 3182.2466 3517.8677 4.3745 6.4935 6.2792 4.7495 5.0309 5.3077 4.0594 7.0087 3.5803 3.2936 3.7902 4.5695 4.5597 5.4250 4.2674 3.3957 3.4050 3.5004 3.6365 1.9188 2.6345 1.7026 2.3652 1.3664 1.8440 1.9194 1.7948 2.4290 3.5670 3.6774 3.2725 3.6775 4.5621 4.9360 6.8289 2.6766 4.4149 3.1982 3.9642 5.1716 5.0336 5.5391 3.7472 1.3935 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