Gaussian 09 GINC-KIMIK2068 CBGUSER 000097741 EM64L-G09RevD.01 24-Jun-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 461.12216999999976 0 1 AuxInfo=1/0/N:24,27,26,25,10,9,17,18,16,23,12,11,14,22,8,21,20,13,19,15,1,7,6,5,4,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49IOOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s2s13;s11;s12;s14;s3s15;s4s17s19;s5s16;s1s18s21;s6s7;s23;s2;s3;s4;s8;s9;s9;s10;s10;s7;s16;s17;s18;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19082.inp" -scrdir="/scratch/" chk=000097741.chk nprocshared=4 mem=3GB #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 000097741 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 49 127 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 1 126.9004000 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 5 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 23 24 24 24 25 25 25 26 26 26 27 27 27 22 15 25 19 26 20 27 21 40 23 8 23 33 9 11 28 10 29 30 12 31 32 14 16 13 17 14 15 18 19 21 34 20 35 22 36 20 22 24 37 38 39 41 42 43 44 45 46 47 48 49 2.0907 1.3689 1.4232 1.3641 1.4255 1.362 1.4264 1.363 0.9728 1.2282 1.4475 1.3828 1.016 1.5414 1.5179 1.0987 1.5333 1.0986 1.0983 1.5079 1.0983 1.0976 1.4191 1.4074 1.4152 1.4041 1.4824 1.4081 1.4096 1.396 1.3931 1.0882 1.3928 1.0878 1.3954 1.0892 1.3899 1.3888 1.5053 1.0935 1.0935 1.094 1.0934 1.094 1.0944 1.0935 1.0957 1.094 1.0946 1.0947 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 19 20 21 8 8 23 7 7 7 9 9 11 8 8 8 10 10 29 9 9 9 12 12 31 8 8 14 10 10 13 12 12 14 11 11 13 2 2 13 11 11 21 12 12 20 14 14 22 3 3 15 4 4 17 5 5 16 1 1 18 6 6 7 23 23 23 37 37 38 2 2 2 41 41 42 3 3 3 44 44 45 4 4 4 47 47 48 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 27 40 23 33 33 9 11 28 11 28 28 10 29 30 29 30 30 12 31 32 31 32 32 14 16 16 13 17 17 14 15 15 13 18 18 13 19 19 21 34 34 20 35 35 22 36 36 15 20 20 17 19 19 16 22 22 18 21 21 7 24 24 37 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.796 116.9665 117.0369 108.2125 123.0675 118.2446 118.6554 111.9627 111.2346 105.0596 114.1244 105.5064 108.306 116.9722 108.4211 109.2394 106.619 109.1981 105.7993 113.8749 110.1213 108.5493 108.7607 110.3678 104.778 122.1652 118.3001 119.5305 120.5412 119.3674 120.0911 121.4037 118.1024 120.4852 121.9105 118.2295 119.854 121.1421 117.5125 121.273 120.9874 119.9868 119.0257 120.6134 120.0063 119.3803 121.4202 119.4361 119.1193 120.1308 119.8111 120.0551 119.442 120.6929 119.8649 118.2007 121.9558 119.8434 118.491 121.5194 119.9887 126.001 121.8388 112.1514 109.6648 109.4679 110.3387 109.2597 108.6136 109.4756 108.1774 111.0226 110.8862 108.4387 108.3968 109.8326 110.0287 112.31 107.9078 110.3556 107.9799 108.1134 110.6485 110.4746 108.2444 110.0862 108.6483 108.6754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 15 15 15 26 26 19 19 19 27 27 20 20 20 40 40 23 23 23 33 33 33 8 8 33 33 7 7 7 11 11 11 28 28 28 7 7 9 9 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 8 8 16 16 8 8 14 14 10 10 17 17 10 10 13 13 12 12 15 15 12 12 14 14 11 11 13 13 2 2 13 13 11 11 34 34 12 12 35 35 14 14 36 36 3 3 15 15 5 5 16 16 6 6 6 7 7 7 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 15 15 25 25 25 19 19 26 26 26 20 20 27 27 27 21 21 8 8 8 8 8 8 23 23 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 24 13 19 41 42 43 15 20 44 45 46 17 19 47 48 49 16 22 9 11 28 9 11 28 6 24 6 24 10 29 30 10 29 30 10 29 30 14 16 14 16 14 16 12 31 32 12 31 32 12 31 32 13 17 13 17 13 17 13 18 13 18 21 34 21 34 14 15 14 15 20 35 20 35 11 18 11 18 2 19 2 19 22 36 22 36 3 20 3 20 5 22 5 22 4 19 4 19 1 21 1 21 4 17 4 17 1 18 1 18 37 38 39 37 38 39 89.9969 -86.9472 -178.836 62.2935 -60.0964 119.369 -60.0026 97.3495 -26.0022 -145.0645 90.177 -90.003 60.2699 -61.9021 179.2182 -179.9843 -0.0546 -146.154 84.8328 -32.1359 35.9493 -93.0639 149.9674 0.0017 178.9335 177.8902 -3.178 -92.278 147.2082 32.3615 35.2029 -85.3109 159.8424 153.9797 33.4659 -81.3808 63.1806 -116.0631 -64.6738 116.0825 178.1516 -1.0921 44.6715 -77.7901 168.0379 166.1326 43.671 -70.501 -79.9889 157.5495 43.3775 -69.3824 110.8309 53.8235 -125.9633 168.2456 -11.5411 1.4937 -179.3929 -179.2716 -0.1582 179.3164 -0.567 0.0522 -179.8313 1.3232 -179.7449 -178.8916 0.0403 179.6748 -0.4126 -0.1129 179.7997 46.5753 -132.5241 -132.3315 48.5692 -176.76 0.0688 2.1821 179.011 0.1862 -177.9977 179.3185 1.1346 -2.5371 176.833 -179.4769 -0.1068 179.9642 0.0329 -0.1513 179.9174 179.8973 0.0758 -0.0158 -179.8374 -179.7687 -0.1044 -1.5792 178.0851 -0.4137 179.4056 -179.7859 0.0334 -0.2826 -179.9365 179.6461 -0.0078 -13.2246 106.6327 -132.8255 167.7926 -72.3501 48.1918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 21115 NPrTT= 107109 LenC2= 18683 LenP2D= 58188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 1.88D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00409 0.00435 0.00636 0.00969 0.01052 0.01185 0.01285 0.01396 0.01418 0.01514 0.01588 0.01624 0.01747 0.01833 0.01872 0.01921 0.02043 0.02065 0.02078 0.02099 0.02131 0.02149 0.02181 0.02182 0.02193 0.02212 0.02259 0.02640 0.02701 0.03225 0.03588 0.04158 0.04584 0.04681 0.05423 0.05627 0.06356 0.06886 0.06983 0.07627 0.08379 0.08581 0.09554 0.10111 0.10196 0.10332 0.10763 0.10891 0.10996 0.12148 0.13911 0.14704 0.15698 0.15773 0.15887 0.15988 0.15995 0.16000 0.16004 0.16017 0.16025 0.16088 0.16117 0.16164 0.16182 0.16321 0.16453 0.16670 0.16916 0.17093 0.20411 0.21245 0.22135 0.22326 0.23073 0.23537 0.23903 0.24270 0.24372 0.24837 0.24936 0.25008 0.25033 0.25070 0.25506 0.25783 0.26136 0.26896 0.27455 0.28418 0.30134 0.30418 0.31003 0.32321 0.33665 0.33845 0.33863 0.33870 0.33913 0.33980 0.34114 0.34222 0.34292 0.34330 0.34373 0.34395 0.34404 0.34424 0.34431 0.34468 0.34570 0.34930 0.35018 0.35051 0.35413 0.37308 0.38528 0.39187 0.40066 0.40882 0.41249 0.41389 0.42499 0.43284 0.43886 0.44955 0.45117 0.45491 0.46031 0.46961 0.47854 0.48432 0.49013 0.49596 0.50206 0.52590 0.52859 0.54618 0.64853 0.88396 RFO step: Lambda=-1.15444090D-07. 1 2 3 0.00109805 0.00000122 0.00000000 0.00000077 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 4.08604 2.64470 2.78775 2.67505 2.80362 2.67650 2.80297 2.63232 1.88207 2.40030 2.79658 2.62021 1.93005 2.94956 2.89760 2.08735 2.93694 2.09221 2.09047 2.87412 2.09199 2.08851 2.70655 2.66027 2.70120 2.66924 2.82813 2.71025 2.68170 2.69552 2.67290 2.06834 2.65803 2.06811 2.65588 2.06265 2.68805 2.67987 2.88579 2.08599 2.08538 2.08665 2.08087 2.07979 2.09222 2.08526 2.09315 2.08006 2.08810 2.09060 2.07975 2.11025 2.00845 1.99376 1.92701 2.12784 2.06186 2.09267 1.95266 1.94882 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0.00004 -0.00006 0.00001 -0.00045 -0.00084 0.00085 0.00104 0.00094 0.00034 0.00019 -0.00104 -0.00105 -0.00099 -0.00096 -0.00092 -0.00024 -0.00027 -0.00030 -0.00001 0.00009 0.00116 0.00112 0.00111 0.00087 0.00083 0.00083 0.00001 0.00023 0.00030 0.00051 0.00002 -0.00002 -0.00003 -0.00002 -0.00007 -0.00007 0.00008 0.00003 0.00002 0.00008 0.00017 0.00004 0.00014 0.00001 0.00010 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00005 0.00003 0.00014 0.00001 0.00011 0.00003 0.00013 0.00006 0.00030 -0.00004 0.00021 -0.00019 -0.00018 -0.00010 -0.00009 0.00007 0.00025 -0.00003 0.00015 -0.00026 -0.00021 -0.00015 -0.00011 -0.00012 -0.00036 -0.00030 -0.00055 -0.00038 0.00000 -0.00020 0.00018 -0.00017 -0.00022 0.00007 0.00003 0.00013 0.00028 -0.00028 -0.00013 0.00004 -0.00005 0.00003 -0.00006 0.00005 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00005 0.00007 0.00025 0.00029 0.00008 0.00013 0.00001 -0.00001 0.00011 0.00009 -0.00169 -0.00169 -0.00164 -0.00191 -0.00191 -0.00185 -0.00004 0.00004 0.00017 0.00006 0.00036 -0.00010 0.00004 -0.00008 -0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00005 -0.00004 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00006 -0.00006 -0.00002 -0.00003 -0.00016 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00049 -0.00004 -0.00020 0.00004 0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00006 0.00006 -0.00008 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00003 0.00003 0.00001 -0.00003 0.00009 -0.00005 -0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00001 -0.00006 -0.00004 0.00003 0.00001 0.00011 -0.00017 0.00005 0.00002 -0.00003 0.00001 0.00005 -0.00012 0.00007 -0.00001 -0.00003 0.00004 -0.00018 0.00013 0.00003 0.00024 -0.00016 -0.00008 0.00003 -0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00005 0.00004 0.00003 -0.00006 0.00009 -0.00002 -0.00007 0.00003 0.00000 -0.00020 -0.00008 0.00011 0.00003 0.00014 -0.00016 -0.00020 -0.00011 0.00024 0.00011 0.00011 -0.00014 -0.00004 0.00008 0.00015 -0.00007 0.00001 -0.00119 -0.00151 0.00106 0.00104 0.00105 0.00075 0.00047 -0.00024 -0.00030 -0.00026 -0.00197 -0.00172 -0.00051 -0.00059 -0.00062 0.00001 0.00017 0.00198 0.00190 0.00187 0.00129 0.00120 0.00118 -0.00026 0.00019 0.00045 0.00089 -0.00009 -0.00009 -0.00009 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00015 0.00017 0.00008 0.00011 0.00010 0.00013 -0.00009 -0.00009 -0.00003 -0.00008 -0.00008 -0.00003 -0.00008 -0.00009 -0.00003 0.00001 0.00000 -0.00004 -0.00005 -0.00006 -0.00007 0.00000 0.00031 -0.00002 0.00028 -0.00016 -0.00012 -0.00013 -0.00009 0.00010 0.00022 0.00011 0.00023 -0.00010 -0.00016 -0.00011 -0.00017 -0.00013 -0.00044 -0.00025 -0.00056 -0.00048 -0.00017 -0.00036 -0.00005 -0.00024 -0.00023 0.00006 0.00007 0.00004 0.00031 -0.00029 -0.00002 0.00008 -0.00007 0.00004 -0.00011 0.00017 -0.00009 0.00022 -0.00003 0.00003 0.00005 0.00002 0.00003 0.00018 0.00044 -0.00011 0.00015 -0.00004 -0.00005 0.00012 0.00011 -0.00255 -0.00260 -0.00255 -0.00299 -0.00304 -0.00298 4.08600 2.64474 2.78792 2.67511 2.80398 2.67640 2.80302 2.63223 1.88204 2.40031 2.79657 2.62016 1.93004 2.94961 2.89756 2.08735 2.93696 2.09221 2.09045 2.87411 2.09198 2.08851 2.70654 2.66030 2.70116 2.66930 2.82807 2.71023 2.68167 2.69536 2.67289 2.06834 2.65802 2.06812 2.65587 2.06266 2.68811 2.67986 2.88577 2.08601 2.08535 2.08666 2.08086 2.07978 2.09221 2.08518 2.09310 2.08005 2.08810 2.09059 2.07975 2.10976 2.00840 1.99357 1.92705 2.12785 2.06189 2.09266 1.95268 1.94880 1.80977 1.96260 1.88562 1.89605 1.99713 1.89730 1.87777 1.88666 1.93102 1.86980 1.99008 1.88769 1.89806 1.89942 1.91709 1.86743 2.12646 2.06548 2.09114 2.08835 2.10032 2.09434 2.08998 2.07826 2.11494 2.11961 2.06802 2.09531 2.02250 2.15780 2.10231 2.12373 2.10893 2.05036 2.10741 2.10937 2.06599 2.10979 2.07780 2.09559 2.08991 2.11046 2.07972 2.07061 2.10865 2.10384 2.04601 2.17437 2.06278 2.09542 2.07694 2.11082 2.14120 2.12904 2.01294 1.90070 1.90306 1.98179 1.87117 1.90252 1.90146 1.82079 1.93773 1.93496 1.93805 1.91249 1.91800 1.93021 1.92273 1.83997 1.92008 1.93149 1.91804 1.93578 1.91946 1.84034 1.91846 1.92987 1.91868 2.54448 -0.63360 -2.84321 1.35119 -0.78603 2.10083 -1.12591 0.97114 -1.15523 3.05949 1.93414 -1.22200 1.02779 -1.09804 3.11739 3.12466 -0.00856 -2.06549 2.00061 -0.03765 1.11879 -1.09829 -3.13656 0.02686 -3.11741 3.12503 -0.01924 -1.56432 2.60822 0.58895 0.64530 -1.46535 2.79857 2.73758 0.62694 -1.39233 1.00887 -2.11774 -1.20283 1.95374 2.99413 -0.13248 0.80857 -1.30678 2.95425 2.92508 0.80973 -1.21242 -1.31579 2.85205 0.82990 -1.26713 1.89463 0.84169 -2.27973 2.88077 -0.24065 0.04726 -3.11805 -3.10952 0.00835 3.12973 0.00815 0.00280 -3.11878 0.01564 -3.12718 3.13714 -0.00568 3.11097 0.00066 -0.01038 -3.12070 0.83215 -2.28537 -2.30819 0.85748 3.10771 0.00136 -0.03513 -3.14148 -0.01372 3.12465 3.10450 -0.04032 -0.02692 -3.08488 3.07659 0.01864 3.14079 -0.00862 -0.02018 3.11360 -3.12511 0.03098 -0.01404 -3.14113 -3.13534 0.00801 0.00951 -3.13032 0.06466 -3.09175 3.12160 -0.03481 -0.00347 3.13638 -3.13662 0.00323 -1.04477 0.99166 3.11521 2.09948 -2.14727 -0.02373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.005836 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.541033e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 23 24 24 24 25 25 25 26 26 26 27 27 27 22 15 25 19 26 20 27 21 40 23 8 23 33 9 11 28 10 29 30 12 31 32 14 16 13 17 14 15 18 19 21 34 20 35 22 36 20 22 24 37 38 39 41 42 43 44 45 46 47 48 49 2.1622 1.3995 1.4752 1.4156 1.4836 1.4163 1.4833 1.393 0.9959 1.2702 1.4799 1.3866 1.0213 1.5608 1.5333 1.1046 1.5542 1.1072 1.1062 1.5209 1.107 1.1052 1.4322 1.4078 1.4294 1.4125 1.4966 1.4342 1.4191 1.4264 1.4144 1.0945 1.4066 1.0944 1.4054 1.0915 1.4225 1.4181 1.5271 1.1039 1.1035 1.1042 1.1011 1.1006 1.1072 1.1035 1.1076 1.1007 1.105 1.1063 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 19 20 21 8 8 23 7 7 7 9 9 11 8 8 8 10 10 29 9 9 9 12 12 31 8 8 14 10 10 13 12 12 14 11 11 13 2 2 13 11 11 21 12 12 20 14 14 22 3 3 15 4 4 17 5 5 16 1 1 18 6 6 7 23 23 23 37 37 38 2 2 2 41 41 42 3 3 3 44 44 45 4 4 4 47 47 48 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 27 40 23 33 33 9 11 28 11 28 28 10 29 30 29 30 30 12 31 32 31 32 32 14 16 16 13 17 17 14 15 15 13 18 18 13 19 19 21 34 34 20 35 35 22 36 36 15 20 20 17 19 19 16 22 22 18 21 21 7 24 24 37 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 120.9087 115.0755 114.2342 110.4095 121.9164 118.1358 119.9013 111.8791 111.659 103.6956 112.445 108.0427 108.6326 114.4283 108.7064 107.5879 108.0976 110.6389 107.1317 114.022 108.1604 108.7491 108.8272 109.8408 106.9975 121.8321 118.3464 119.8159 119.6505 120.34 119.9994 119.7437 119.076 121.1802 121.4468 118.4872 120.0516 115.8741 123.6427 120.4506 121.6796 120.8345 117.4764 120.743 120.8648 118.3686 120.8826 119.0513 120.0658 119.7538 120.9127 119.1575 118.623 120.8258 120.5456 117.2257 124.5835 118.1892 120.0608 118.9985 120.9406 122.6812 121.988 115.3305 108.9007 109.0409 113.5431 107.2113 109.0103 108.9438 104.3237 111.0352 110.8696 111.0356 109.5763 109.8856 110.6025 110.1759 105.4288 109.9989 110.6599 109.8895 110.9198 109.9792 105.4393 109.9109 110.5774 109.9318 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 15 15 15 26 26 19 19 19 27 27 20 20 20 40 40 23 23 23 33 33 33 8 8 33 33 7 7 7 11 11 11 28 28 28 7 7 9 9 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 8 8 16 16 8 8 14 14 10 10 17 17 10 10 13 13 12 12 15 15 12 12 14 14 11 11 13 13 2 2 13 13 11 11 34 34 12 12 35 35 14 14 36 36 3 3 15 15 5 5 16 16 6 6 6 7 7 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 15 15 25 25 25 19 19 26 26 26 20 20 27 27 27 21 21 8 8 8 8 8 8 23 23 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 24 24 24 24 24 13 19 41 42 43 15 20 44 45 46 17 19 47 48 49 16 22 9 11 28 9 11 28 6 24 6 24 10 29 30 10 29 30 10 29 30 14 16 14 16 14 16 12 31 32 12 31 32 12 31 32 13 17 13 17 13 17 13 18 13 18 21 34 21 34 14 15 14 15 20 35 20 35 11 18 11 18 2 19 2 19 22 36 22 36 3 20 3 20 5 22 5 22 4 19 4 19 1 21 1 21 4 17 4 17 1 18 1 18 37 38 39 37 38 145.8563 -36.2157 -162.9651 77.358 -45.0968 120.3257 -64.5367 55.6561 -66.173 175.3106 110.9309 -69.9168 58.9175 -62.8795 178.649 179.0292 -0.5005 -118.4573 114.518 -2.2645 64.0282 -62.9965 -179.7789 1.5538 -178.6248 179.0254 -1.1533 -89.6241 149.4448 33.7497 36.9752 -83.956 160.3489 156.8511 35.92 -79.7751 57.7959 -121.3476 -68.9215 111.935 171.5453 -7.5982 46.3324 -74.8679 169.2681 167.5993 46.399 -69.465 -75.3843 163.4154 47.5513 -72.6014 108.5547 48.2279 -130.616 165.0597 -13.7842 2.7076 -178.6688 -178.1612 0.4624 179.3292 0.4737 0.1679 -178.6876 0.8904 -179.1869 179.7383 -0.339 178.2512 0.0467 -0.5886 -178.7931 47.6857 -130.9166 -132.2354 49.1623 178.0863 0.0872 -1.9921 -179.9912 -0.7722 179.0422 177.8712 -2.3144 -1.5451 -176.7683 176.2922 1.0691 179.9493 -0.49 -1.1584 178.4023 -179.0653 1.78 -0.8169 -179.9716 -179.6435 0.4564 0.5439 -179.3562 3.6946 -177.1694 178.8608 -2.0033 -0.1968 179.7044 -179.7223 0.1788 -59.7146 56.9669 178.6343 120.4627 -122.8558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 461.12216999999976 AuxInfo=1/0/N:24,27,26,25,10,9,17,18,16,23,12,11,14,22,8,21,20,13,19,15,1,7,6,5,4,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49IOOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s2s13;s11;s12;s14;s3s15;s4s17s19;s5s16;s1s18s21;s6s7;s23;s2;s3;s4;s8;s9;s9;s10;s10;s7;s16;s17;s18;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.192948 0.000000 7.692978 2.713808 0.000000 9.261653 4.754989 2.763347 0.000000 3.263771 6.219312 8.785141 9.854011 0.000000 7.393151 5.784203 7.436630 8.005891 5.403630 0.000000 7.077847 4.477233 5.684687 5.823840 5.761699 2.327461 0.000000 6.416194 4.816085 6.286065 6.292676 4.874635 2.902791 1.447459 0.000000 7.206513 5.471642 6.455102 5.831120 5.878098 4.279098 2.477898 1.541411 0.000000 6.888882 4.956268 5.671632 4.892687 6.241967 5.458968 3.396118 2.621222 1.533283 0.000000 4.899022 4.051759 6.024977 6.525418 3.664090 3.475822 2.447595 1.517911 2.567602 2.976008 0.000000 6.632411 3.687162 4.164001 3.667095 6.521523 5.488607 3.270559 3.029091 2.548795 1.507920 3.119347 0.000000 5.499570 2.418755 3.685838 4.185069 5.669123 5.056298 3.140019 3.011054 3.218252 2.538814 2.536785 1.415232 0.000000 4.361813 2.870426 4.901036 5.667263 4.186934 4.485777 3.102839 2.571251 3.225823 2.954256 1.419088 2.527194 1.482399 0.000000 5.806252 1.368900 2.391901 3.662606 6.495834 5.681746 3.907122 4.175004 4.503314 3.814250 3.684618 2.421375 1.408106 2.509619 0.000000 4.361755 4.958567 7.218117 7.903937 2.365035 3.666091 3.487993 2.512097 3.601786 4.147138 1.407447 4.471307 3.814972 2.442047 4.861750 0.000000 7.786633 4.149585 3.653098 2.379062 7.900009 6.415164 4.109687 4.191396 3.552414 2.514394 4.469188 1.404148 2.442781 3.809508 2.782659 5.846695 0.000000 3.016884 2.927057 5.303266 6.489436 3.671102 5.404426 4.397284 3.841796 4.525004 4.120173 2.427544 3.672184 2.502933 1.409561 3.066690 2.779585 4.854861 0.000000 7.095977 2.363942 1.364053 2.391600 7.874755 6.580648 4.632466 5.078138 5.133029 4.307635 4.877766 2.799980 2.443857 3.798140 1.395997 6.146470 2.408283 4.415595 0.000000 7.987902 3.641562 2.382798 1.362030 8.491987 6.909386 4.719699 5.085355 4.746267 3.801747 5.195532 2.429679 2.823100 4.305287 2.413372 6.561437 1.392793 5.155594 1.389949 0.000000 3.055442 4.982306 7.478297 8.491187 1.363031 4.755987 4.674652 3.807222 4.798684 5.037998 2.437367 5.193220 4.306421 2.824444 5.158639 1.393142 6.559131 2.411118 6.528567 7.129158 0.000000 2.090684 4.100479 6.628752 7.869128 2.406347 5.522030 5.042817 4.325636 5.174060 5.026397 2.808891 4.869579 3.794497 2.446414 4.415361 2.407354 6.141165 1.395447 5.786444 6.526083 1.388827 0.000000 7.491076 5.053828 6.399737 6.840763 5.926559 1.228180 1.382790 2.488257 3.722619 4.762870 3.259029 4.597644 4.258109 4.024340 4.793538 3.907549 5.371822 5.121825 5.541519 5.800734 5.031761 5.549067 0.000000 8.480407 5.243752 6.120315 6.624397 7.237116 2.392702 2.397460 3.782257 4.791449 5.658133 4.528360 5.204057 4.881864 4.988480 5.046008 5.295134 5.646634 6.058192 5.505981 5.790297 6.308031 6.641952 1.505321 0.000000 5.759221 1.423226 3.293645 5.413253 6.372980 5.110267 4.229170 4.895570 5.826076 5.655876 4.305427 4.465837 3.250670 3.489454 2.378249 5.106500 4.920523 3.691589 3.167078 4.393837 5.239056 4.606827 4.423835 4.368659 0.000000 8.892260 3.734474 1.425488 2.904900 9.744504 7.629995 5.979156 6.839079 7.031488 6.436117 6.821069 4.970184 4.649967 5.878578 3.453589 8.050203 4.274711 6.440627 2.378266 2.972282 8.449033 7.728389 6.523445 5.923394 3.834680 0.000000 9.666468 5.491779 3.392343 1.426365 10.582330 9.269307 7.052794 7.347756 6.761563 5.601592 7.435286 4.468980 4.999365 6.448791 4.467348 8.770856 3.218379 7.087450 3.231201 2.378204 9.228375 8.474647 8.137960 8.006257 6.361135 3.741856 0.000000 6.815002 5.766949 7.339754 7.332558 4.749274 2.548834 2.031941 1.098733 2.118660 3.463001 2.135167 4.089988 4.084400 3.448554 5.232118 2.537950 5.228427 4.561645 6.158336 6.157095 3.930527 4.756305 2.563902 4.001767 5.713435 7.836209 8.406922 0.000000 7.404577 6.370111 7.477578 6.789345 5.782449 4.737002 3.338475 2.157096 1.098592 2.126355 3.010708 3.445115 4.097499 3.856049 5.451624 3.687949 4.463354 4.998671 6.138724 5.726648 4.873828 5.425646 4.421055 5.620427 6.760340 8.107121 7.625518 2.264647 0.000000 8.223912 5.978285 6.604976 5.672894 6.853878 4.400010 2.549937 2.167497 1.098341 2.159832 3.472887 2.958692 3.817356 4.090673 4.934864 4.532786 3.586895 5.456121 5.330557 4.762566 5.789373 6.174156 3.709271 4.547181 6.209913 6.978164 6.695713 2.587345 1.752231 0.000000 6.211585 5.114078 6.122473 5.578958 5.680778 5.905930 4.068524 3.027309 2.171567 1.098257 2.919891 2.131957 2.780046 2.821631 4.109705 3.851529 3.251875 3.704493 4.781467 4.440160 4.536612 4.474377 5.371820 6.408078 5.953785 7.059203 6.111016 3.763688 2.356507 3.046259 0.000000 7.855882 5.811887 6.124589 4.840050 7.238611 6.307136 4.201550 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2.156242 1.103534 6.582904 6.643089 8.472873 4.524280 6.016353 4.699274 7.058406 6.782817 3.386386 6.392855 6.516987 7.950885 1.776844 0.000000 8.840455 4.872604 5.280021 5.666542 7.937709 3.367624 2.572795 4.052400 4.855796 5.449468 4.817885 4.734805 4.490948 4.978339 4.440165 5.842398 4.924061 6.110187 4.645507 4.899521 6.847027 6.943176 2.213231 1.104209 4.847761 4.967361 7.018301 4.458720 5.817504 4.509827 6.236462 6.101803 2.254993 6.105534 5.518944 6.539355 1.797735 1.796728 0.000000 2.686672 6.450989 9.256190 10.443163 0.995947 7.149337 6.674441 5.759461 6.678728 6.837459 4.434256 7.107737 6.206965 4.731077 6.962851 3.240432 8.478327 3.950451 8.374184 9.032891 1.974803 2.555976 7.262516 8.398652 7.407923 10.334008 11.024288 5.724695 6.568118 7.694537 6.092251 7.803328 7.068904 3.548651 9.249233 4.673637 8.325132 9.328369 8.628778 0.000000 5.687393 2.047572 3.905206 6.474191 6.882722 7.057978 5.574149 6.166603 7.165851 6.848451 5.371041 5.659360 4.332743 4.426078 3.333728 5.983966 6.119355 4.191004 4.090470 5.474344 5.834117 4.969239 6.127628 5.956880 1.101150 4.552404 6.920047 6.895033 8.041289 7.620892 6.923549 7.770638 4.992856 6.859995 7.205062 3.827215 5.757007 7.000894 5.366892 6.949808 0.000000 6.746919 2.133793 2.383850 5.206566 8.162627 7.867672 6.047799 6.717656 7.396745 6.803037 6.098770 5.394995 4.307773 4.946699 2.942928 6.991031 5.450383 4.889353 3.068941 4.474813 6.967377 5.979652 6.761996 6.447671 1.100579 3.090965 5.435755 7.615775 8.366894 7.731874 6.998459 7.545431 5.228658 7.927598 6.483045 4.288443 6.474307 7.384000 5.606736 8.257709 1.814890 0.000000 6.947187 2.136758 2.907094 5.217925 7.602643 6.271976 4.673441 5.593331 6.464915 6.225186 5.233026 4.916567 3.853776 4.407108 2.731064 6.162455 5.103727 4.729215 3.077102 4.345383 6.415259 5.750539 5.163388 4.713284 1.107155 3.149748 5.909726 6.381086 7.468806 6.680321 6.583501 7.042851 3.916269 6.950397 6.125300 4.524923 4.678501 5.660919 3.920448 7.879578 1.804244 1.807208 0.000000 9.856710 4.719748 2.137967 2.344017 10.515667 8.056533 6.120237 7.067944 7.100030 6.469313 7.267825 5.048409 5.020140 6.396716 3.999192 8.592309 4.101045 7.120258 2.706758 2.808767 9.153029 8.470936 6.789353 6.159435 4.469093 1.103471 2.971303 8.032143 8.182720 6.886316 7.183030 6.699696 5.112023 9.347396 4.612167 6.777047 6.693258 6.602302 5.063363 10.907397 5.539151 4.131235 4.047593 0.000000 9.054573 3.834918 2.135782 3.740948 9.647992 7.215329 5.480533 6.582074 7.011743 6.624678 6.658190 5.188635 4.727305 5.845689 3.556554 7.859550 4.684879 6.479171 2.779736 3.543252 8.354195 7.713425 5.962109 5.186329 3.171134 1.107648 4.474471 7.459538 8.112112 6.899539 7.263759 7.123106 4.521150 8.595762 5.453218 6.202702 5.471141 5.788969 4.108991 10.016856 4.133867 3.017445 2.499187 1.811232 0.000000 9.684162 4.590712 2.069202 3.821720 10.777610 8.945578 7.066494 8.014469 8.285232 7.620449 7.932767 6.114792 5.699810 6.904615 4.384814 9.132367 5.407499 7.323199 3.335975 4.038802 9.463958 8.615418 7.686838 6.983799 3.899823 1.100718 3.942446 8.973542 9.366274 8.231479 8.168170 8.003821 6.068507 9.971268 6.098339 6.800921 7.270221 7.569429 5.901163 11.033025 4.841280 3.216553 3.661913 1.812818 1.807771 0.000000 9.308977 4.943907 2.470447 2.142774 10.544607 9.505415 7.255068 7.715558 7.432684 6.284414 7.584170 4.934164 5.033601 6.425755 4.143777 8.856608 3.926539 6.842691 2.873988 2.721117 9.170379 8.236278 8.299654 8.108353 5.204617 3.027432 1.104973 8.804157 8.373362 7.478686 6.711850 6.338637 6.279382 9.764661 4.334823 6.229516 8.714348 8.681211 7.094184 10.790524 6.233047 4.631434 5.371011 2.795885 4.069822 3.252424 0.000000 9.506013 5.713965 3.815134 2.131980 10.507563 9.562028 7.282479 7.485957 6.854246 5.551463 7.463455 4.496463 5.039541 6.422303 4.633941 8.743588 3.370456 6.953944 3.549556 2.737010 9.145253 8.315652 8.446274 8.499951 6.350578 4.470134 1.106300 8.564408 7.663867 6.885687 5.962470 5.328206 6.410314 9.596301 3.395996 6.461576 9.262215 8.994773 7.586729 10.810815 7.364874 5.984403 6.520769 4.000885 5.382818 4.927563 1.810382 0.000000 10.833109 6.442076 3.907750 2.068930 11.762195 10.040038 7.874250 8.372767 7.839373 6.747240 8.528437 5.584115 6.075602 7.548135 5.428463 9.876829 4.285637 8.182632 4.074450 3.330353 10.374237 9.581899 8.850513 8.600701 6.718607 3.950938 1.100556 9.421695 8.747681 7.666589 7.342184 6.532607 6.930000 10.686245 4.255091 7.704162 9.342027 8.970916 7.594783 12.105666 7.794213 6.234516 6.680995 3.214696 4.927861 4.223381 1.813017 1.807000 0.000000 0.1829415 0.0874110 0.0706931 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 303 303 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21115 NPrTT= 107109 LenC2= 18500 LenP2D= 57252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 2.16D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.59537571519 -1215.07682288434 0.518552830852 -1215.62224799764 -0.545425113301 -1215.65558294431 -0.033334946665 -1215.98013410271 -0.324551158407 -1216.01917960141 -0.039045498694 -1216.02950159703 -0.010321995624 -1216.03249233699 -0.002990739957 -1216.03259121174 -0.000098874747 -1216.03263781871 -0.000046606979 -1216.03264770110 -0.000009882389 -1216.03264959462 -0.000001893520 -1216.03264972475 -0.000000130126 -1216.03264976450 -0.000000039751 -1216.03264976793 -0.000000003430 -1216.03264976828 -0.000000000347 -1216.03264976841 -0.000000000132 -1216.03264976834 0.000000000065 -1216.03264977 18 1.204107349639e+03 -7.994870698165e+03 2.994599283341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 320103 IEndB= 320103 NGot= 402653184 MDV= 402449262 LenX= 402449262 LenY= 402349596 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. -2.01046843e+00 1.15440603e-01 -6.07431641e-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 53 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 0.008744123 -0.019039615 0.004221577 0.010737664 -0.034212968 0.002257221 0.004335623 -0.028980008 0.012878086 -0.027062863 0.026096073 0.013064083 0.019461679 0.016782036 -0.003095347 0.054810885 0.003493997 -0.002443242 -0.006752249 0.004075432 0.004241923 0.008706295 0.001712164 -0.008050309 0.001362143 0.001255763 -0.008150118 -0.001434862 -0.006683817 -0.000924256 0.010039632 -0.001287500 -0.003980068 -0.002069507 0.004395691 -0.008209385 0.005646586 0.000214212 -0.002064948 -0.000888477 -0.000361212 -0.001287245 0.000727814 0.007427565 -0.004070668 -0.011583683 0.012083913 -0.004671460 0.007704824 0.003888948 -0.005153683 -0.008490677 -0.004661320 -0.000467428 -0.002319085 0.003066113 -0.003344000 0.015739667 0.002322321 -0.017556489 0.005808617 0.006256483 -0.000949985 -0.021986712 -0.002642684 -0.000237808 -0.044360877 -0.004444833 -0.000731762 -0.004101538 0.001355836 0.008182110 0.004400428 0.008169706 0.014439607 -0.017181499 0.008429447 0.014188740 -0.009907921 -0.012556276 -0.006427129 0.006044846 0.000420711 0.002279949 0.004817537 0.001922506 -0.002993252 -0.002263327 0.005755634 0.003116949 0.006661535 -0.003785632 0.000161728 -0.004290896 0.002515296 -0.002801609 -0.004320938 -0.000992218 0.000201986 0.003705124 0.001889018 0.001046546 -0.002846559 0.002195989 -0.003625247 -0.003098672 -0.000025068 0.001705355 0.001888212 0.002099169 0.002899658 -0.005541981 0.005979423 -0.000258136 -0.007766563 -0.003099519 0.002246319 0.011731415 -0.019018942 0.004598027 0.001442170 -0.005028978 0.001929758 -0.007786488 0.005359614 0.003951863 0.006207168 0.007805839 -0.001400905 -0.006088544 0.005152130 -0.003194159 0.001184406 0.007313895 -0.002209510 0.001162170 -0.004360113 0.006464390 0.001186878 -0.008978863 0.001869585 0.002336459 -0.002939396 -0.008811564 -0.004449984 0.003664038 0.001164252 0.054810885 0.010171702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.06318461223 -1216.06325232094 -0.000067708710 -1216.06325058479 0.000001736147 -1216.06325298419 -0.000002399396 -1216.06325301612 -0.000000031936 -1216.06325306473 -0.000000048604 -1216.06325306779 -0.000000003065 -1216.06325306794 -0.000000000153 -1216.06325306796 -0.000000000015 -1216.06325306796 -0.000000000001 -1216.06325307 10 1.202316515709e+03 -7.884652626236e+03 2.940714524536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 320103 IEndB= 320103 NGot= 402653184 MDV= 402449262 LenX= 402449262 LenY= 402349596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 1 I 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 1.03765 0.96669 1.01550 0.76226 1.05222 0.76500 0.39417 0.84216 0.02854 0.01203 0.03045 1.13229 0.85941 0.93952 0.90727 1.24029 1.23304 0.96410 0.41650 0.42885 0.16193 1.13233 0.85941 0.93920 0.92189 1.16468 1.12179 1.13889 0.32063 0.38303 0.31646 1.13233 0.85942 0.94017 0.91821 0.98012 1.09690 1.34803 0.20754 0.34394 0.47921 1.13230 0.85942 0.94902 0.90122 1.03457 1.12412 1.29759 0.29214 0.29890 0.51207 1.13252 0.85922 0.97166 0.85950 1.04565 1.13256 1.20117 0.26756 0.38018 0.42848 1.15920 0.83110 0.82758 0.70785 1.01730 1.04536 1.03963 0.22316 0.25970 0.26723 1.17430 0.81394 0.72045 0.72546 0.90007 0.89441 0.81436 0.18296 0.08487 0.03816 1.17433 0.81415 0.72765 0.62865 0.89033 0.88665 0.87039 0.15552 0.15446 0.11563 1.17423 0.81412 0.71849 0.70818 0.90396 0.89310 0.88617 0.21324 0.16142 0.17000 1.17439 0.81376 0.75346 0.43566 0.91792 0.89352 0.76897 -0.18887 -0.23974 0.19970 1.17438 0.81377 0.75062 0.42378 0.91579 0.80170 0.86519 -0.15849 0.10366 -0.17098 1.17428 0.81369 0.73902 0.52251 0.89402 0.83767 0.88824 -0.06689 0.25146 -0.05611 1.17430 0.81376 0.74584 0.46575 0.89271 0.90429 0.81657 -0.10874 -0.17710 0.21488 1.17441 0.81373 0.76003 0.39318 0.90933 0.80958 0.81819 0.08080 0.14525 0.02180 1.17431 0.81396 0.74722 0.57827 0.93528 0.90519 0.79948 0.17187 0.21254 0.25398 1.17432 0.81394 0.74448 0.58007 0.91658 0.83028 0.89249 0.19301 0.25348 0.26682 1.17438 0.81389 0.75690 0.54589 0.91372 0.93573 0.76556 0.06074 0.11677 0.19672 1.17434 0.81385 0.75311 0.37342 0.86272 0.86597 0.83185 0.01473 0.19188 0.10157 1.17441 0.81385 0.76274 0.36262 0.77078 0.85984 0.91034 -0.03578 0.15281 -0.01746 1.17443 0.81396 0.77323 0.30093 0.77290 0.94505 0.82010 0.00320 -0.21128 0.16138 1.17447 0.81394 0.72891 0.77240 0.92098 0.75991 0.86237 0.23540 0.03442 0.31467 1.17459 0.81423 0.79587 0.22551 0.84595 0.79559 0.82737 0.06480 0.11029 0.11358 1.17420 0.81432 0.72688 0.70991 0.89874 0.93366 0.90205 0.18621 0.23211 0.19909 1.17438 0.81429 0.75104 0.68349 0.96358 0.96696 0.69283 0.18391 0.19140 0.07260 1.17438 0.81429 0.74677 0.69732 0.88043 0.85425 0.89037 0.16259 0.15134 0.15866 1.17438 0.81431 0.74685 0.69601 0.88138 0.78020 0.96298 0.16559 0.11055 0.19429 0.50946 0.21035 0.51377 0.26175 0.51174 0.25567 0.51086 0.25028 0.51529 0.25676 0.49251 0.17478 0.50985 0.21481 0.51177 0.22197 0.51217 0.21121 0.50422 0.24394 0.50427 0.24322 0.51124 0.28075 0.47460 0.18168 0.51330 0.25080 0.51084 0.23507 0.51363 0.28631 0.50805 0.22384 0.51321 0.27719 0.51394 0.25292 0.50999 0.23862 0.51256 0.26214 0.51389 0.25529 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 I 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 0.093325 -0.283218 -0.298311 -0.305867 -0.401364 -0.278505 -0.378108 -0.348978 -0.417745 -0.642908 0.471223 0.480576 0.002082 0.257738 0.073708 -0.592109 -0.665475 -0.280295 0.016557 0.245855 0.446106 -0.617470 0.232228 -0.777168 -0.494478 -0.530395 -0.526540 0.280189 0.224488 0.232585 0.238854 0.227949 0.332705 0.275340 0.266266 0.276625 0.251845 0.252512 0.208016 0.343717 0.235904 0.254097 0.200063 0.268114 0.209606 0.233146 0.251397 0.225291 0.230827 0.00000 -2.33260319e+00 -9.77024808e-01 3.33652531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9289 -2.4833 0.8481 6.4837 -169.7574 -185.5420 -157.3915 -12.4205 -7.4428 -3.4236 1.1396 -14.6450 13.5054 -12.4205 -7.4428 -3.4236 -272.6024 46.0723 28.5397 -84.5538 -54.8269 11.2988 -88.5367 57.1041 -1.2372 -28.6648 -8354.7805 -5357.5204 -1984.1751 560.7131 161.3928 246.5752 56.9590 130.7195 69.9131 -2345.3625 -1758.0966 -1183.4729 7.7381 26.1902 264.3169 0 -1216.0632531 4.371E-9 2.28E-5 0.8472755,-10.8882355,10.04096,-9.2343478,-5.533555,-2.5453602 C01 [X(C20H22I1N1O5)] -2.3326032 -0.9770248 0.3336525 @ -0.000002192 0.000009956 -0.000004113 -0.000013347 -0.000067671 -0.000057588 0.000123378 -0.000031851 -0.000015786 -0.000026909 0.000013683 0.000059985 -0.000014229 -0.000010652 0.000006793 -0.000031074 -0.000015471 0.000004063 0.000014844 -0.000022790 -0.000002034 -0.000016074 0.000010667 0.000010678 0.000005309 -0.000001088 -0.000002326 -0.000007546 0.000003726 0.000000018 0.000006626 0.000006696 0.000009890 0.000013759 -0.000009047 0.000001696 -0.000010973 0.000016460 -0.000004871 0.000002506 -0.000014334 -0.000010686 0.000043533 0.000026671 0.000029685 0.000000515 -0.000008891 0.000004747 0.000001692 -0.000034123 0.000019181 -0.000016608 0.000023721 0.000006102 -0.000095206 0.000002367 0.000017575 0.000024284 0.000014779 -0.000066159 0.000013809 0.000023267 -0.000011288 0.000016181 -0.000019315 0.000002962 0.000032546 0.000036073 -0.000009415 -0.000017723 -0.000000607 0.000012439 -0.000024943 0.000051479 0.000036981 -0.000072998 0.000042574 0.000017283 0.000019777 -0.000014799 -0.000043221 -0.000000437 0.000003735 0.000005125 0.000001326 0.000006743 0.000003346 -0.000004010 0.000002744 0.000003463 0.000002570 0.000004871 -0.000002323 0.000000757 0.000004423 -0.000002466 0.000000138 0.000004463 0.000004256 -0.000001540 0.000005582 0.000000022 0.000003889 0.000010189 -0.000004370 -0.000003736 -0.000003908 0.000002452 -0.000002771 -0.000006125 0.000006099 0.000002444 -0.000003072 0.000006295 -0.000004530 -0.000002933 0.000001800 -0.000000963 0.000014042 -0.000002775 0.000004176 -0.000008709 -0.000004869 0.000005031 -0.000023896 -0.000012066 -0.000001913 0.000005365 -0.000012313 0.000014206 -0.000012688 -0.000016045 0.000017679 -0.000021196 0.000008204 0.000003335 -0.000008525 -0.000003560 -0.000001471 0.000000901 0.000006928 0.000001599 0.000004039 -0.000003294 -0.000004715 -0.000007522 0.000003499 461.12216999999976 AuxInfo=1/0/N:24,27,26,25,10,9,17,18,16,23,12,11,14,22,8,21,20,13,19,15,1,7,6,5,4,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49IOOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s2s13;s11;s12;s14;s3s15;s4s17s19;s5s16;s1s18s21;s6s7;s23;s2;s3;s4;s8;s9;s9;s10;s10;s7;s16;s17;s18;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000097741 EM64L-G09RevD.01 24-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22INO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 461.12216999999976 0 1 AuxInfo=1/0/N:24,27,26,25,10,9,17,18,16,23,12,11,14,22,8,21,20,13,19,15,1,7,6,5,4,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49IOOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s2s13;s11;s12;s14;s3s15;s4s17s19;s5s16;s1s18s21;s6s7;s23;s2;s3;s4;s8;s9;s9;s10;s10;s7;s16;s17;s18;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6525.inp" -scrdir="/scratch/" chk=000097741-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 000097741 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 49 127 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 1 126.9004000 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 5 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000489 0.000082 0.087322 0.024699 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.981927e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2525.5582462288 315 731 315 98 98 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461.12216999999976 AuxInfo=1/0/N:24,27,26,25,10,9,17,18,16,23,12,11,14,22,8,21,20,13,19,15,1,7,6,5,4,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49IOOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s2s13;s11;s12;s14;s3s15;s4s17s19;s5s16;s1s18s21;s6s7;s23;s2;s3;s4;s8;s9;s9;s10;s10;s7;s16;s17;s18;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.231081 0.000000 7.916136 2.905151 0.000000 9.472812 4.956566 2.876527 0.000000 3.340980 6.255817 8.999680 10.009693 0.000000 8.361421 6.397788 7.828123 7.975385 6.248600 0.000000 7.206323 4.446021 5.706217 5.809218 5.884549 2.331919 0.000000 6.518574 4.812731 6.394140 6.356753 4.918146 2.861089 1.479887 0.000000 7.287318 5.514306 6.601873 5.913556 5.867867 3.961961 2.519490 1.560841 0.000000 6.905581 4.951459 5.786293 4.971292 6.186606 5.292368 3.384237 2.618787 1.554163 0.000000 4.986369 4.029628 6.151360 6.613540 3.704992 3.905045 2.493235 1.533342 2.571940 2.930032 0.000000 6.729080 3.714320 4.265930 3.730628 6.557030 5.470034 3.210253 3.028001 2.579365 1.520918 3.116327 0.000000 5.623399 2.401551 3.771860 4.262351 5.750125 5.329734 3.080552 3.022480 3.269180 2.550963 2.554918 1.429412 0.000000 4.460085 2.820201 5.010752 5.758553 4.254007 4.973097 3.102494 2.592114 3.258908 2.924464 1.432242 2.530933 1.496584 0.000000 5.973327 1.399517 2.458176 3.760874 6.627339 6.055900 3.844495 4.202877 4.579737 3.862507 3.732600 2.468340 1.434205 2.553280 0.000000 4.435212 4.938699 7.359368 7.994825 2.396611 4.291061 3.570844 2.526397 3.574686 4.072536 1.407752 4.460734 3.837280 2.457254 4.921792 0.000000 7.904310 4.229759 3.753235 2.427581 7.952791 6.289159 4.040597 4.192592 3.580892 2.545329 4.479287 1.412502 2.461177 3.827215 2.832800 5.850104 0.000000 3.113677 2.851382 5.413509 6.590090 3.758473 6.088375 4.418451 3.874965 4.557264 4.082394 2.450304 3.681228 2.526006 1.419096 3.121600 2.809190 4.878601 0.000000 7.292103 2.491026 1.415577 2.468639 8.026507 6.809682 4.567524 5.113600 5.213086 4.372648 4.940811 2.851819 2.482970 3.859606 1.426406 6.222203 2.456723 4.491964 0.000000 8.145267 3.764357 2.469033 1.416345 8.595118 6.918629 4.653302 5.103133 4.795524 3.842567 5.232116 2.450474 2.846391 4.342835 2.456646 6.601205 1.406567 5.202849 1.422453 0.000000 3.107955 4.976303 7.650966 8.619288 1.392962 5.560693 4.774945 3.847698 4.796845 4.976962 2.464508 5.209973 4.359041 2.862971 5.254649 1.414435 6.593021 2.456787 6.644548 7.204324 0.000000 2.162239 4.049726 6.762675 7.976021 2.488759 6.334010 5.098670 4.356598 5.180026 4.960335 2.824141 4.870328 3.821970 2.456927 4.484062 2.430385 6.159259 1.405432 5.877589 6.579309 1.418126 0.000000 8.065519 5.389854 6.602470 6.793787 6.430964 1.270185 1.386553 2.506439 3.594069 4.686387 3.539791 4.566831 4.394058 4.311515 4.969265 4.291052 5.263045 5.511392 5.620963 5.759381 5.511153 6.014522 0.000000 8.940737 5.530549 6.289647 6.628030 7.641664 2.449584 2.462999 3.862008 4.812218 5.688386 4.752562 5.234995 5.001367 5.212534 5.175847 5.591441 5.617389 6.352430 5.566262 5.789632 6.681818 6.996993 1.527095 0.000000 6.161507 1.475212 2.830982 5.387994 7.249761 6.870450 5.147437 5.820624 6.649579 6.225909 5.188394 4.912716 3.703627 4.151841 2.501186 6.034139 5.195466 4.170894 3.045468 4.440320 6.066470 5.199204 5.814798 5.587480 0.000000 9.170160 3.978572 1.483613 3.048562 10.007893 7.952404 6.027526 6.978794 7.216678 6.602213 6.988585 5.113696 4.773923 6.031517 3.548877 8.236239 4.415738 6.599428 2.446450 3.096161 8.671947 7.914282 6.687107 6.055088 3.510998 0.000000 9.737475 5.450508 3.127734 1.483271 10.700063 9.314996 7.078760 7.497874 7.020325 5.868589 7.543237 4.644900 5.055834 6.509009 4.419644 8.868028 3.439697 7.099240 3.125992 2.435315 9.315190 8.496536 8.135771 8.000487 5.858878 3.518855 0.000000 6.918047 5.732589 7.425600 7.391519 4.792667 2.300364 2.045535 1.104580 2.173545 3.509829 2.157197 4.109988 4.098943 3.474795 5.244076 2.566321 5.242537 4.603284 6.178385 6.172436 3.978703 4.798914 2.477027 3.992469 6.659038 7.940240 8.571372 0.000000 7.458840 6.404120 7.636649 6.887798 5.723736 4.365850 3.399120 2.184140 1.107151 2.170306 3.008638 3.497069 4.163091 3.892569 5.541769 3.634009 4.514430 5.029730 6.236674 5.794752 4.839035 5.415687 4.293599 5.639150 7.598546 8.304268 7.930799 2.348963 0.000000 8.312208 6.025123 6.729378 5.729354 6.855756 3.825309 2.564278 2.168742 1.106227 2.202535 3.476820 2.974208 3.846908 4.114560 4.985884 4.516582 3.597923 5.484409 5.380900 4.788972 5.798923 6.185361 3.411271 4.462763 7.018791 7.136562 6.962773 2.612859 1.780752 0.000000 6.126766 5.024875 6.216066 5.684173 5.513235 5.807680 4.009844 2.970025 2.171045 1.107032 2.779006 2.150680 2.755123 2.706456 4.125416 3.669236 3.311159 3.575580 4.839846 4.495579 4.357839 4.299513 5.317044 6.426498 6.416063 7.206026 6.395476 3.767766 2.391390 3.083105 0.000000 7.840203 5.822774 6.241627 4.913081 7.158018 6.030654 4.221493 3.544685 2.177398 1.105194 4.015311 2.162330 3.449049 3.995972 4.620068 5.098515 2.629608 5.088232 4.856356 4.027094 5.996659 5.972743 5.445447 6.375276 7.067206 6.992720 5.755026 4.327938 2.550989 2.447727 1.778285 0.000000 7.222536 3.756415 4.713886 4.872850 6.369965 3.237921 1.021338 2.158401 2.869524 3.285902 2.839796 2.671042 2.493640 2.956226 3.018240 4.098592 3.302366 4.268931 3.596724 3.723973 5.141760 5.188444 2.092265 2.596741 4.414606 5.020182 6.137169 2.972852 3.904338 2.871304 3.995293 4.086229 0.000000 5.257679 5.916694 8.262802 8.749103 2.570764 3.936800 3.810928 2.727748 3.768534 4.595628 2.181572 5.186560 4.732506 3.456836 5.852663 1.094519 6.548853 3.903208 7.099390 7.387658 2.151083 3.411225 4.257749 5.664794 6.931556 9.041426 9.711307 2.301223 3.611768 4.606141 4.272871 5.539569 4.546407 0.000000 8.791199 5.323846 4.620422 2.620134 8.681021 6.732682 4.631115 4.701211 3.768892 2.767485 5.192545 2.186078 3.459621 4.714536 3.926838 6.533245 1.094396 5.800891 3.436162 2.153821 7.360050 7.022200 5.782786 6.158781 6.266516 5.129045 3.595801 5.666326 4.579465 3.587880 3.615875 2.400543 4.007014 7.133652 0.000000 3.173731 2.455770 4.885995 6.304089 4.651596 6.966022 5.136781 4.757057 5.307231 4.583304 3.438870 3.920698 2.720443 2.170149 2.891225 3.900650 4.903082 1.091509 4.149539 4.992476 3.443773 2.168807 6.263540 6.933005 3.767493 6.190315 6.611437 5.578574 5.857213 6.174888 4.103725 5.493606 4.796754 4.994555 5.869298 0.000000 8.907567 5.702904 6.692613 7.410477 7.616546 2.767213 3.182492 4.489290 5.642834 6.517617 5.150040 6.017179 5.562223 5.602883 5.613481 5.801146 6.479121 6.576793 6.112154 6.540152 6.763493 7.094689 2.154671 1.103855 5.568169 6.438280 8.721658 4.516450 6.421397 5.418175 7.152638 7.291163 3.353328 5.847892 7.111732 7.151418 0.000000 9.983657 6.544885 7.028024 7.041609 8.525831 2.752650 3.198340 4.514593 5.254891 6.231704 5.605467 5.891348 5.863153 6.150083 6.077969 6.434389 6.135322 7.355384 6.315474 6.357657 7.607354 7.998021 2.156242 1.103534 6.582904 6.643089 8.472873 4.524280 6.016353 4.699275 7.058406 6.782817 3.386386 6.392855 6.516987 7.950886 1.776844 0.000000 8.840456 4.872605 5.280022 5.666542 7.937709 3.367624 2.572794 4.052400 4.855797 5.449468 4.817885 4.734805 4.490948 4.978339 4.440166 5.842398 4.924061 6.110187 4.645507 4.899521 6.847027 6.943176 2.213230 1.104209 4.847761 4.967361 7.018302 4.458720 5.817504 4.509827 6.236462 6.101804 2.254993 6.105534 5.518944 6.539355 1.797734 1.796728 0.000000 2.686672 6.450988 9.256189 10.443163 0.995947 7.149337 6.674441 5.759460 6.678728 6.837459 4.434256 7.107737 6.206964 4.731077 6.962851 3.240432 8.478327 3.950451 8.374184 9.032891 1.974802 2.555975 7.262516 8.398652 7.407923 10.334008 11.024288 5.724695 6.568117 7.694536 6.092251 7.803328 7.068904 3.548651 9.249232 4.673637 8.325131 9.328369 8.628777 0.000000 5.687393 2.047571 3.905207 6.474191 6.882722 7.057978 5.574149 6.166603 7.165851 6.848451 5.371041 5.659360 4.332743 4.426078 3.333729 5.983966 6.119355 4.191004 4.090470 5.474344 5.834117 4.969239 6.127628 5.956880 1.101150 4.552405 6.920047 6.895033 8.041288 7.620892 6.923549 7.770638 4.992856 6.859995 7.205061 3.827215 5.757007 7.000894 5.366892 6.949807 0.000000 6.746919 2.133793 2.383851 5.206567 8.162627 7.867672 6.047799 6.717657 7.396746 6.803038 6.098770 5.394996 4.307774 4.946699 2.942929 6.991031 5.450384 4.889353 3.068942 4.474813 6.967377 5.979652 6.761996 6.447672 1.100579 3.090966 5.435756 7.615776 8.366894 7.731875 6.998459 7.545432 5.228659 7.927598 6.483045 4.288442 6.474307 7.384000 5.606737 8.257708 1.814889 0.000000 6.947187 2.136757 2.907095 5.217925 7.602643 6.271977 4.673441 5.593331 6.464916 6.225186 5.233026 4.916567 3.853776 4.407108 2.731064 6.162455 5.103727 4.729215 3.077103 4.345382 6.415259 5.750538 5.163389 4.713285 1.107155 3.149749 5.909726 6.381086 7.468806 6.680321 6.583502 7.042852 3.916269 6.950397 6.125300 4.524923 4.678501 5.660920 3.920448 7.879577 1.804244 1.807208 0.000000 9.856711 4.719749 2.137967 2.344017 10.515667 8.056534 6.120237 7.067944 7.100031 6.469313 7.267825 5.048409 5.020140 6.396716 3.999192 8.592310 4.101045 7.120258 2.706758 2.808766 9.153029 8.470936 6.789353 6.159436 4.469093 1.103471 2.971303 8.032143 8.182720 6.886316 7.183031 6.699696 5.112023 9.347397 4.612167 6.777047 6.693258 6.602302 5.063363 10.907397 5.539152 4.131236 4.047593 0.000000 9.054574 3.834918 2.135782 3.740949 9.647993 7.215329 5.480533 6.582075 7.011744 6.624679 6.658191 5.188635 4.727305 5.845690 3.556555 7.859551 4.684880 6.479171 2.779736 3.543252 8.354195 7.713425 5.962109 5.186329 3.171134 1.107649 4.474472 7.459538 8.112112 6.899539 7.263760 7.123107 4.521150 8.595763 5.453219 6.202702 5.471141 5.788969 4.108991 10.016856 4.133868 3.017446 2.499187 1.811233 0.000000 9.684163 4.590712 2.069202 3.821720 10.777610 8.945579 7.066493 8.014469 8.285233 7.620449 7.932767 6.114791 5.699811 6.904615 4.384814 9.132367 5.407499 7.323199 3.335976 4.038802 9.463958 8.615418 7.686838 6.983800 3.899823 1.100718 3.942446 8.973543 9.366274 8.231479 8.168170 8.003822 6.068507 9.971268 6.098339 6.800921 7.270221 7.569429 5.901163 11.033025 4.841280 3.216553 3.661913 1.812818 1.807771 0.000000 9.308978 4.943907 2.470446 2.142774 10.544607 9.505415 7.255068 7.715558 7.432684 6.284414 7.584170 4.934163 5.033602 6.425755 4.143776 8.856608 3.926540 6.842691 2.873988 2.721117 9.170379 8.236278 8.299654 8.108353 5.204616 3.027432 1.104973 8.804157 8.373362 7.478686 6.711850 6.338637 6.279381 9.764661 4.334823 6.229515 8.714348 8.681211 7.094184 10.790524 6.233047 4.631434 5.371011 2.795885 4.069822 3.252424 0.000000 9.506014 5.713965 3.815134 2.131980 10.507564 9.562028 7.282479 7.485957 6.854246 5.551463 7.463455 4.496463 5.039542 6.422303 4.633941 8.743589 3.370456 6.953944 3.549556 2.737010 9.145253 8.315652 8.446274 8.499952 6.350578 4.470134 1.106300 8.564408 7.663867 6.885686 5.962470 5.328207 6.410314 9.596302 3.395996 6.461576 9.262215 8.994773 7.586730 10.810815 7.364875 5.984405 6.520770 4.000885 5.382818 4.927563 1.810383 0.000000 10.833110 6.442076 3.907750 2.068930 11.762195 10.040038 7.874250 8.372767 7.839374 6.747240 8.528437 5.584115 6.075603 7.548135 5.428462 9.876829 4.285637 8.182631 4.074450 3.330354 10.374237 9.581899 8.850513 8.600701 6.718607 3.950938 1.100556 9.421695 8.747681 7.666589 7.342185 6.532607 6.930000 10.686245 4.255091 7.704162 9.342027 8.970916 7.594784 12.105666 7.794214 6.234517 6.680995 3.214696 4.927862 4.223381 1.813017 1.807000 0.000000 C20H22INO5 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 0 461.12216999999976 AuxInfo=1/0/N:24,27,26,25,10,9,17,18,16,23,12,11,14,22,8,21,20,13,19,15,1,7,6,5,4,3,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49IOOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s8;s10;s12;s11s13;s2s13;s11;s12;s14;s3s15;s4s17s19;s5s16;s1s18s21;s6s7;s23;s2;s3;s4;s8;s9;s9;s10;s10;s7;s16;s17;s18;s24;s24;s24;s5;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1829415 0.0874109 0.0706931 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= 21115 NPrTT= 107109 LenC2= 18500 LenP2D= 57252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 315 RedAO= T EigKep= 2.16D-04 NBF= 315 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 315 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 304 304 304 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.64630601019 -1215.05141847187 0.594887538316 -1215.58831560847 -0.536897136604 -1215.72757074073 -0.139255132257 -1216.02393956195 -0.296368821215 -1216.05006481163 -0.026125249684 -1216.06088020441 -0.010815392782 -1216.06311810531 -0.002237900892 -1216.06316458662 -0.000046481311 -1216.06318538011 -0.000020793493 -1216.06318846663 -0.000003086524 -1216.06318927976 -0.000000813127 -1216.06318934666 -0.000000066900 -1216.06318936579 -0.000000019127 -1216.06318936815 -0.000000002367 -1216.06318936840 -0.000000000249 -1216.06318936850 -0.000000000092 -1216.06318936838 0.000000000114 -1216.06318937 18 1.202316870898e+03 -7.884653391630e+03 2.940715085134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 320623 IEndB= 320623 NGot= 939524096 MDV= 939319654 LenX= 939319654 LenY= 939219988 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523287 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 780000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 7.00D+02 1.53D+01. AX will form 150 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.66D+02 1.91D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 6.19D-01 1.12D-01. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 4.57D-04 1.59D-03. 107 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 7.50D-08 1.80D-05. 12 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 7.42D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 4.48D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 713 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.106 13.781 273.780 10.827 -18.810 203.826 622.472 35.707 513.650 42.504 -55.169 346.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11680.200S 2017-06-24T13:28:32.000+02:00 -18.79865 -18.79730 -18.79524 -18.78987 -18.72084 -14.01853 -9.99409 -9.98225 -9.97912 -9.97173 -9.97064 -9.95766 -9.95357 -9.95051 -9.94875 -9.94296 -9.92642 -9.92615 -9.92436 -9.92358 -9.91903 -9.91065 -9.91029 -9.90576 -9.90414 -9.89882 -0.98178 -0.98051 -0.96644 -0.95264 -0.93464 -0.84183 -0.80197 -0.78427 -0.73756 -0.71508 -0.71137 -0.69038 -0.67876 -0.66637 -0.65366 -0.64746 -0.63014 -0.62796 -0.60288 -0.57655 -0.56778 -0.55001 -0.53932 -0.52753 -0.52006 -0.49365 -0.48001 -0.47211 -0.46452 -0.44619 -0.44148 -0.43012 -0.42778 -0.42612 -0.41593 -0.41211 -0.40488 -0.40320 -0.39962 -0.39498 -0.39162 -0.38451 -0.38361 -0.38212 -0.37473 -0.36954 -0.36550 -0.35371 -0.34691 -0.33959 -0.33363 -0.32913 -0.32659 -0.31873 -0.31702 -0.31030 -0.30343 -0.29869 -0.29509 -0.29415 -0.28140 -0.26668 -0.26636 -0.25750 -0.25387 -0.22530 -0.22351 -0.21968 -0.20954 -0.20300 -0.19376 -0.19137 -0.07802 -0.06230 -0.04759 -0.04198 -0.02178 -0.01033 0.00666 0.02370 0.03771 0.04229 0.04295 0.04795 0.06005 0.06587 0.07099 0.08536 0.08892 0.09685 0.10104 0.10611 0.11040 0.11336 0.12015 0.12682 0.12847 0.13687 0.13889 0.14376 0.14731 0.15083 0.15380 0.15599 0.15969 0.16202 0.16418 0.16467 0.16678 0.17375 0.18062 0.18140 0.18776 0.18859 0.19432 0.19965 0.20075 0.20578 0.21099 0.21783 0.22406 0.23085 0.23392 0.24209 0.24913 0.25352 0.25758 0.26366 0.26695 0.27255 0.27537 0.27755 0.28838 0.28960 0.29619 0.29748 0.30349 0.31050 0.31443 0.31714 0.31809 0.33636 0.33925 0.34531 0.34676 0.35696 0.36344 0.36479 0.36939 0.37776 0.38158 0.38576 0.39430 0.39561 0.39661 0.39836 0.40979 0.41442 0.41714 0.42347 0.43257 0.43645 0.44687 0.45179 0.46232 0.46483 0.46856 0.48118 0.48205 0.48831 0.49036 0.49766 0.50818 0.51368 0.53173 0.54534 0.55233 0.56273 0.56521 0.57139 0.58736 0.59583 0.60173 0.60511 0.61407 0.63879 0.63965 0.64873 0.65114 0.66710 0.68180 0.70127 0.70655 0.71565 0.73303 0.75026 0.75904 0.76372 0.77030 0.78145 0.79422 0.80880 0.81659 0.82932 0.85007 0.85551 0.86415 0.86748 0.87630 0.88291 0.89569 0.90166 0.92179 0.92297 0.93068 0.93519 0.93888 0.96857 0.97499 0.98631 0.99388 1.00625 1.01316 1.01637 1.04289 1.04866 1.05838 1.06642 1.07132 1.08038 1.09357 1.09981 1.10510 1.11184 1.12019 1.12415 1.13775 1.14262 1.14926 1.16271 1.16741 1.17393 1.19271 1.19859 1.20630 1.22629 1.24179 1.25681 1.26733 1.28007 1.28670 1.31326 1.34732 1.38430 1.42373 1.46004 1.52898 1.68168 1.70981 1.74219 1.75446 1.80232 13.50445 22.27420 22.40857 22.42744 22.49912 22.51756 22.52572 22.53342 22.58653 22.59440 22.60615 22.61397 22.62527 22.65692 22.69498 22.69752 22.70425 22.71098 22.73560 22.80222 22.81308 31.49922 41.52254 41.53597 41.55199 41.55756 41.57637 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 I 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 0.093325 -0.283147 -0.298360 -0.305876 -0.401356 -0.278562 -0.378167 -0.349214 -0.417729 -0.643344 0.471517 0.480523 0.002703 0.257169 0.073340 -0.592036 -0.665723 -0.280108 0.017003 0.245938 0.445934 -0.617307 0.232364 -0.777093 -0.494524 -0.530463 -0.526558 0.280255 0.224496 0.232592 0.238980 0.228002 0.332663 0.275306 0.266338 0.276624 0.251815 0.252495 0.207998 0.343733 0.235898 0.254097 0.200054 0.268138 0.209603 0.233150 0.251386 0.225292 0.230839 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 I 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 0.093325 -0.283147 -0.298360 -0.305876 -0.057623 -0.278562 -0.045503 -0.068959 0.039359 -0.176363 0.471517 0.480523 0.002703 0.257169 0.073340 -0.316730 -0.399385 -0.003485 0.017003 0.245938 0.445934 -0.617307 0.232364 -0.064785 0.195524 0.180429 0.180959 0.00000 -1.57666273e+00 -2.00394160e+00 5.56026028e-02 3.61105912e+02 1.37806146e+01 2.73779994e+02 1.08272883e+01 -1.88101020e+01 2.03825860e+02 -6.2375 -4.4133 -0.0004 -0.0001 0.0005 5.5131 15.3549 27.6198 32.7490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3168 27.6095 32.7405 45.4470 49.0708 54.1059 59.2929 70.0618 81.1038 94.9811 107.0128 118.9730 137.1645 154.0824 163.4988 167.4108 172.7110 180.6269 184.3034 196.3392 200.3471 224.4720 232.0452 257.7214 274.4586 279.0479 304.1789 311.3369 330.4015 354.7100 363.1896 376.5168 420.4246 425.0216 433.2838 455.9952 467.6743 483.6211 496.8571 520.7357 521.4775 548.0195 571.4267 593.9048 610.9385 620.0032 623.8720 653.0736 670.3640 683.6884 702.9783 738.5486 757.8578 775.9079 784.6472 837.1538 865.5094 871.1664 876.0036 879.6637 896.1078 908.0018 937.5481 952.3366 959.8479 973.6846 1006.2700 1012.5104 1040.9242 1052.2252 1072.6668 1095.1238 1101.9488 1106.8247 1112.2592 1113.5367 1145.9963 1150.0203 1154.1223 1155.9496 1167.6424 1184.8378 1198.1930 1210.4365 1224.0801 1246.8104 1257.5572 1272.5960 1288.6311 1311.0103 1331.1591 1340.1655 1343.6012 1345.8619 1373.1825 1384.7158 1385.2103 1413.6194 1418.2410 1435.1778 1439.6106 1445.8364 1450.1480 1453.9336 1455.1102 1457.2985 1459.8490 1463.4342 1471.1702 1471.9101 1474.2623 1478.3636 1482.5563 1488.1522 1546.9733 1558.4671 1591.6710 1606.3155 1615.4201 2966.9154 2973.4387 2976.6092 2985.2108 2992.4758 2993.2143 3035.6410 3044.1753 3059.0326 3069.8843 3071.8001 3089.7718 3095.0652 3098.2382 3122.2461 3122.5694 3127.9433 3153.1924 3156.2228 3182.5551 3456.7029 3546.6264 6.7466 5.1265 5.3063 4.5159 3.5194 4.7472 4.1463 1.4745 2.2540 3.1126 3.9072 3.3165 2.8249 1.2465 1.0742 2.8659 2.7515 1.6873 6.5459 4.7327 5.2209 4.9304 4.2185 4.5003 3.7511 5.1678 5.4606 4.8749 3.1695 4.5860 5.1379 4.7059 4.2547 3.8179 1.1036 5.4931 4.4444 4.2847 4.3479 5.2424 3.7360 3.7866 2.2383 3.8826 1.8586 4.6973 4.0904 6.2360 5.8996 5.2145 5.3097 4.2271 5.0042 3.5037 5.1631 2.9196 2.1623 6.4458 1.8445 1.6380 1.9076 3.6780 3.9090 6.9528 3.9736 2.3108 5.3511 1.9001 1.6498 3.2431 2.9308 3.9836 2.0953 1.5091 1.2444 1.2594 1.5108 1.3679 1.5915 1.5309 1.3920 1.4002 1.7606 3.2166 1.4102 1.7217 1.5269 3.5963 1.4608 2.4559 1.5156 2.5886 2.8357 2.1717 2.5132 2.7482 1.3236 1.9002 1.9204 1.2308 1.3822 2.0970 1.0469 1.0968 1.1192 1.0749 1.1544 1.2630 1.1284 1.1179 1.3828 1.0636 3.5066 1.0529 7.5795 8.0508 7.5807 7.3256 6.3745 1.0336 1.0307 1.0350 1.0598 1.0623 1.0363 1.0870 1.0976 1.1029 1.1031 1.1009 1.0960 1.1002 1.0983 1.1030 1.1036 1.1057 1.0921 1.0918 1.0925 1.0648 1.0780 0.0009 0.0023 0.0034 0.0055 0.0050 0.0082 0.0086 0.0043 0.0087 0.0165 0.0264 0.0277 0.0313 0.0174 0.0169 0.0473 0.0484 0.0324 0.1310 0.1075 0.1235 0.1464 0.1338 0.1761 0.1665 0.2371 0.2977 0.2784 0.2039 0.3400 0.3993 0.3931 0.4431 0.4063 0.1221 0.6730 0.5727 0.5904 0.6324 0.8376 0.5986 0.6700 0.4306 0.8069 0.4087 1.0639 0.9380 1.5670 1.5620 1.4361 1.5460 1.3585 1.6934 1.2428 1.8729 1.2055 0.9544 2.8822 0.8339 0.7468 0.9025 1.7867 2.0245 3.7153 2.1570 1.2907 3.1924 1.1477 1.0532 2.1156 1.9868 2.8148 1.4991 1.0892 0.9070 0.9201 1.1690 1.0659 1.2490 1.2052 1.1182 1.1581 1.4892 2.7767 1.2450 1.5769 1.4227 3.4316 1.4292 2.4870 1.5823 2.7392 3.0162 2.3177 2.7921 3.1047 1.4964 2.2372 2.2759 1.4936 1.6878 2.5828 1.2972 1.3661 1.3962 1.3450 1.4495 1.5937 1.4390 1.4270 1.7708 1.3696 4.5411 1.3739 10.6870 11.5208 11.3153 11.1367 9.8010 5.3605 5.3689 5.4030 5.5642 5.6049 5.4705 5.9016 5.9930 6.0805 6.1249 6.1205 6.1646 6.2096 6.2118 6.3350 6.3400 6.3740 6.3977 6.4083 6.5195 7.4965 7.9892 3.9647 0.4894 0.8215 1.7110 4.3410 3.1817 0.8248 3.6865 3.4864 4.9587 1.9624 0.7155 2.7437 0.7995 0.2173 5.0179 2.1793 2.8022 0.2062 2.3624 4.4285 1.5419 5.4627 8.3185 1.6333 1.8054 6.8977 4.5980 2.7870 2.0003 0.5488 1.7780 2.8944 15.9955 135.5974 7.8483 1.4470 9.1566 8.7354 19.4584 10.3813 9.5423 51.7941 5.8160 12.7588 10.4608 6.2269 6.9638 10.2863 17.4447 5.1216 15.3177 4.6209 7.4366 2.8024 11.3509 4.0196 20.8203 5.8301 30.9348 10.1036 12.5074 25.6725 58.3803 40.1497 1.7171 108.2736 12.3190 4.7159 106.0619 37.6868 52.4447 2.7972 8.8029 11.0540 3.2148 40.1720 4.6987 19.5095 57.3818 75.2985 35.2943 5.3088 80.7718 12.9130 55.8638 28.1394 54.4834 21.7311 61.3024 80.5198 27.0814 18.7851 39.1935 45.8643 45.7976 59.4986 51.5066 2.2238 15.0219 34.4053 131.0817 11.9146 4.6115 14.7403 29.8375 19.1205 183.1017 22.1868 29.1904 108.5990 14.9160 41.5639 23.2554 13.3462 69.5526 9.5482 61.7492 191.2248 70.8109 73.9349 73.4810 21.2975 45.7019 8.4231 1.5867 28.7191 37.3536 26.4157 27.3887 36.8655 21.1925 10.1575 21.9719 22.2087 15.9885 4.1453 1.1753 0.2128 77.8305 49.3344 53 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 -0.02 0.04 0.04 -0.02 0.02 -0.01 -0.01 0.01 0.00 -0.02 -0.04 -0.02 -0.04 0.04 -0.04 0.36 -0.21 0.22 -0.04 0.02 -0.08 -0.04 0.00 -0.09 -0.04 -0.03 -0.08 -0.03 -0.04 -0.06 -0.03 0.00 -0.07 -0.02 -0.03 -0.05 -0.02 -0.01 -0.04 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