Gaussian 09 GINC-KIMIK2022 CBGUSER 000198678 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.23499999999973 0 1 AuxInfo=1/0/N:14,13,21,19,20,26,24,15,16,27,25,18,9,23,12,17,10,22,11,8,7,6,4,5,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNNN2C3C3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s4;s6s9;s1s5s10;s5;s4;s9;s12;s12;s2s6;s7s17;s15;s16;s19s20;s3s7;s22;s23;s8s23;s24;s8s26;s13;s13;s13;s14;s14;s14;s6;s15;s16;s18;s18;s19;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20961.inp" -scrdir="/scratch/" chk=000198678.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 000198678 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 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 11 17 22 5 9 13 11 12 10 17 34 18 22 42 25 27 10 14 11 15 16 28 29 30 31 32 33 19 35 20 36 18 37 38 21 39 21 40 41 23 24 25 26 43 44 27 45 46 1.2089 1.2185 1.2215 1.4414 1.444 1.4913 1.4572 1.4442 1.4131 1.3966 1.0359 1.4735 1.4025 1.0162 1.3562 1.3602 1.3766 1.4706 1.481 1.4084 1.4049 1.1029 1.1031 1.1055 1.1043 1.0961 1.1162 1.3948 1.0921 1.397 1.089 1.5407 1.1185 1.1148 1.3996 1.09 1.3978 1.0897 1.0878 1.4881 1.4035 1.407 1.3963 1.1005 1.0971 1.4048 1.0886 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 4 11 10 10 17 18 18 22 25 4 4 10 6 6 9 1 1 5 5 5 15 4 4 4 28 28 29 9 9 9 31 31 32 12 12 19 12 12 20 2 2 6 7 7 7 17 17 37 15 15 21 16 16 21 19 19 20 3 3 7 22 22 24 23 23 26 8 8 23 24 24 27 8 8 26 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 13 13 11 12 12 17 34 34 22 42 42 27 10 14 14 9 11 11 5 10 10 15 16 16 28 29 30 29 30 30 31 32 33 32 33 33 19 35 35 20 36 36 6 18 18 17 37 38 37 38 38 21 39 39 21 40 40 20 41 41 7 23 23 24 25 25 26 43 43 23 44 44 27 45 45 26 46 46 105.8977 112.4057 116.6611 109.2902 117.9603 122.7708 121.6526 115.1758 120.7087 119.6526 116.5551 121.7609 118.2002 109.7073 121.9591 128.2469 129.2828 121.1583 109.5582 123.5525 132.1547 104.2178 116.8615 122.3737 120.7486 113.7885 108.2531 109.9446 109.2112 107.6585 107.8286 110.8994 114.7477 109.6389 107.5293 105.6134 107.9717 119.1117 120.1892 120.6891 119.1158 120.8014 120.0716 123.433 122.1612 114.3879 110.2253 110.2289 109.9417 110.6795 108.8176 106.8795 120.5719 119.5161 119.912 120.5857 119.4844 119.9282 119.8534 120.0266 120.1184 120.2374 124.8542 114.8976 118.6276 122.0228 119.3206 118.6624 120.4723 120.8652 122.1435 116.3672 121.4885 118.8636 120.5091 120.6267 122.8065 115.8056 121.3878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 5 5 13 13 5 5 5 9 9 9 4 4 12 12 4 4 11 11 17 17 34 34 10 10 34 34 22 22 22 42 42 42 18 18 42 42 27 27 25 25 4 4 14 14 4 4 4 10 10 10 6 6 9 9 5 5 16 16 5 5 15 15 12 12 35 35 12 12 36 36 2 2 2 6 6 6 15 15 39 39 16 16 40 40 3 3 7 7 22 22 25 25 22 22 24 24 23 23 43 43 24 24 45 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 5 5 5 5 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 18 18 18 18 18 18 22 22 22 22 25 25 27 27 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 11 12 11 12 10 14 10 14 28 29 30 28 29 30 1 10 1 10 15 16 15 16 9 11 9 11 2 18 2 18 17 37 38 17 37 38 3 23 3 23 23 44 26 46 6 11 6 11 31 32 33 31 32 33 1 5 1 5 19 35 19 35 20 36 20 36 21 39 21 39 21 40 21 40 7 37 38 7 37 38 20 41 20 41 19 41 19 41 24 25 24 25 26 43 26 43 8 44 8 44 27 45 27 45 8 46 8 46 11.6483 158.2696 140.1164 -73.2622 -10.8922 172.2325 -136.7996 46.3251 -69.012 169.3843 51.8264 53.5727 -68.031 174.4111 174.7562 -8.0512 30.0614 -152.746 166.2753 -12.2691 -51.8638 129.5917 -59.3584 120.3078 138.3429 -41.9909 19.8537 -161.661 -178.8123 -0.3271 -81.6086 40.8611 158.4344 82.4731 -155.0572 -37.4839 -8.9428 169.9158 -172.1723 6.6864 -0.3909 179.271 0.0195 -179.9085 -174.2786 6.0245 2.3455 -177.3513 113.2955 -8.7794 -130.4629 -62.9581 174.967 53.2835 -1.6393 -178.483 178.0865 1.2428 -177.6548 3.4908 0.9148 -177.9396 177.2143 -3.9958 -1.2748 177.5152 0.1053 -179.843 178.9539 -0.9945 0.6211 -179.8623 -178.1779 1.3387 -113.3436 124.4522 7.2902 68.1496 -54.0545 -171.2165 -0.7498 179.705 179.1984 -0.3468 0.3809 179.9256 -179.1335 0.4112 64.7191 -113.31 -114.0792 67.8917 -178.6907 1.4288 -0.6072 179.5122 178.7094 -0.9354 0.6936 -178.9512 0.2568 179.966 -179.8632 -0.154 0.0425 179.9666 -179.6664 0.2577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 103909 LenC2= 16546 LenP2D= 50674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.75D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00317 0.00415 0.00541 0.00851 0.00877 0.00976 0.01137 0.01304 0.01520 0.01597 0.01647 0.01692 0.01737 0.01766 0.01865 0.01954 0.02002 0.02033 0.02071 0.02074 0.02086 0.02096 0.02104 0.02107 0.02119 0.02123 0.02131 0.02147 0.02217 0.02318 0.02624 0.02698 0.03466 0.03704 0.04781 0.05991 0.06117 0.06661 0.07130 0.07275 0.07470 0.07681 0.09918 0.14395 0.15019 0.15042 0.15609 0.15901 0.15956 0.15989 0.15993 0.15996 0.15998 0.16000 0.16003 0.16008 0.16034 0.16063 0.16132 0.16136 0.16648 0.17669 0.20700 0.21779 0.21921 0.21993 0.22160 0.22767 0.22986 0.23189 0.23403 0.23650 0.23898 0.24156 0.24214 0.24618 0.25041 0.25130 0.25921 0.26614 0.27419 0.28804 0.30360 0.31754 0.31993 0.32168 0.32958 0.33052 0.33098 0.33284 0.33324 0.33391 0.33724 0.33857 0.33987 0.34024 0.34295 0.34496 0.34655 0.34823 0.34882 0.34939 0.34986 0.35023 0.35367 0.36771 0.37686 0.38197 0.39455 0.41256 0.41550 0.41725 0.41956 0.43410 0.44314 0.44509 0.44919 0.44954 0.45186 0.45561 0.45819 0.45997 0.46119 0.48785 0.51397 0.52750 0.54526 0.67223 0.77531 0.95279 0.97797 RFO step: Lambda=-5.27316530D-08. 1 2 0.00091935 0.00000035 0.00000027 0.00000017 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 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 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 2.39749 2.39538 2.41826 2.70933 2.67174 2.80656 2.71522 2.69659 2.66724 2.62345 1.96526 2.78908 2.61385 1.93029 2.57838 2.58304 2.61959 2.83247 2.77195 2.68099 2.68259 2.09286 2.08013 2.07940 2.08190 2.08647 2.08769 2.66550 2.06403 2.66656 2.06929 2.93037 2.08783 2.07944 2.67365 2.07027 2.67223 2.07065 2.06967 2.82771 2.68047 2.68219 2.66269 2.06847 2.07421 2.67544 2.06747 2.07077 1.86617 2.01954 2.09577 1.91715 2.10556 2.20495 2.17494 2.05063 2.02888 2.11183 2.06760 2.08900 2.04574 1.90734 2.10957 2.26620 2.26256 2.10517 1.91530 2.19292 2.27183 1.81771 2.07577 2.10884 2.09842 1.94493 1.88922 1.91683 1.90878 1.90608 1.89737 1.90812 1.94419 1.94894 1.89588 1.85234 1.91142 2.08360 2.08448 2.11489 2.08832 2.08879 2.10538 2.17873 2.12803 1.97638 1.96872 1.88324 1.90600 1.91667 1.87576 1.91321 2.10817 2.08056 2.09443 2.10290 2.08399 2.09614 2.08466 2.09968 2.09882 2.11247 2.12328 2.04714 2.06434 2.15268 2.06589 2.07211 2.07733 2.13371 2.15533 2.01249 2.11477 2.07355 2.11286 2.09676 2.15346 2.01925 2.11047 0.04503 2.85611 2.43115 -1.04095 -0.04192 3.11186 -2.38849 0.76528 -1.10281 3.08077 1.01169 1.17852 -0.92108 -2.99016 3.07388 -0.03020 0.28624 -2.81784 2.75088 -0.40964 -0.77935 2.34332 -0.89817 2.26502 2.50895 -0.61104 0.17555 -2.95585 3.05459 -0.07681 -1.41785 0.70242 2.78092 1.53948 -2.62343 -0.54494 0.02433 3.14015 -2.93077 0.18505 -0.00495 3.09997 -0.01478 3.13062 -3.09814 0.02370 0.02984 -3.13151 2.63654 0.54108 -1.60219 -0.49008 -2.58554 1.55438 0.02636 3.12806 -3.09756 0.00415 3.12849 0.00939 0.00571 -3.11339 3.13876 -0.04272 -0.02200 3.07970 0.01454 -3.13468 3.13324 -0.01599 0.01827 3.14123 -3.08305 0.03991 -1.97890 2.20307 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0.00000 -0.00003 -0.00002 -0.00008 -0.00027 0.00008 -0.00012 -0.00010 -0.00006 0.00009 0.00012 0.00011 0.00014 -0.00008 -0.00005 -0.00002 0.00000 -0.00006 -0.00004 -0.00006 0.00017 -0.00008 0.00015 0.00003 -0.00005 -0.00004 0.00008 0.00013 -0.00001 -0.00018 -0.00005 0.00006 0.00013 -0.00004 -0.00003 0.00008 0.00001 -0.00001 0.00001 -0.00006 -0.00007 0.00006 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00005 0.00004 -0.00001 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00003 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00009 -0.00007 -0.00033 0.00004 -0.00008 0.00006 -0.00004 -0.00006 0.00005 0.00000 -0.00001 -0.00004 0.00003 0.00005 -0.00022 0.00017 0.00011 -0.00006 -0.00005 0.00009 -0.00016 0.00006 0.00007 -0.00005 -0.00001 0.00011 -0.00005 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00008 0.00003 0.00011 0.00020 -0.00022 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00006 0.00002 0.00004 0.00011 -0.00006 -0.00003 -0.00011 0.00008 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00005 -0.00008 -0.00011 0.00014 -0.00003 0.00005 -0.00012 0.00007 -0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00006 0.00002 -0.00071 -0.00063 -0.00016 0.00006 0.00038 0.00061 -0.00065 -0.00070 -0.00060 -0.00126 -0.00131 -0.00122 0.00013 0.00023 0.00008 0.00019 0.00035 0.00037 0.00043 0.00045 -0.00002 0.00001 0.00019 0.00023 -0.00023 -0.00005 -0.00045 -0.00027 -0.00015 -0.00026 -0.00030 -0.00047 -0.00058 -0.00063 0.00040 0.00064 0.00073 0.00097 0.00000 -0.00024 0.00004 -0.00026 0.00035 0.00032 0.00009 0.00006 0.00066 0.00058 0.00091 0.00094 0.00086 0.00119 -0.00026 -0.00036 -0.00023 -0.00034 0.00006 0.00007 0.00004 0.00005 0.00001 -0.00004 0.00003 -0.00002 -0.00009 -0.00002 -0.00010 -0.00003 -0.00006 -0.00005 0.00000 0.00001 0.00010 0.00018 0.00018 -0.00008 0.00000 0.00000 0.00006 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00064 -0.00078 -0.00088 -0.00102 -0.00012 -0.00028 0.00002 -0.00015 0.00011 0.00036 -0.00003 0.00023 0.00002 -0.00007 0.00019 0.00010 -0.00005 0.00026 0.00004 0.00035 2.39752 2.39534 2.41822 2.70941 2.67187 2.80655 2.71505 2.69655 2.66730 2.62358 1.96522 2.78906 2.61394 1.93030 2.57837 2.58304 2.61953 2.83240 2.77201 2.68097 2.68262 2.09287 2.08015 2.07942 2.08187 2.08651 2.08773 2.66549 2.06403 2.66651 2.06928 2.93032 2.08783 2.07946 2.67363 2.07027 2.67223 2.07065 2.06967 2.82768 2.68051 2.68215 2.66264 2.06848 2.07421 2.67543 2.06747 2.07077 1.86608 2.01947 2.09544 1.91719 2.10548 2.20501 2.17490 2.05057 2.02893 2.11183 2.06759 2.08896 2.04577 1.90738 2.10935 2.26637 2.26267 2.10511 1.91524 2.19301 2.27167 1.81777 2.07584 2.10878 2.09841 1.94503 1.88917 1.91681 1.90879 1.90606 1.89733 1.90810 1.94411 1.94897 1.89600 1.85254 1.91120 2.08359 2.08451 2.11486 2.08833 2.08876 2.10540 2.17867 2.12805 1.97642 1.96883 1.88317 1.90597 1.91656 1.87585 1.91322 2.10819 2.08053 2.09444 2.10290 2.08399 2.09615 2.08465 2.09968 2.09883 2.11250 2.12333 2.04707 2.06423 2.15282 2.06586 2.07216 2.07721 2.13378 2.15532 2.01247 2.11480 2.07352 2.11287 2.09678 2.15345 2.01923 2.11050 0.04497 2.85613 2.43045 -1.04158 -0.04208 3.11192 -2.38811 0.76589 -1.10346 3.08007 1.01108 1.17726 -0.92240 -2.99138 3.07401 -0.02997 0.28632 -2.81766 2.75123 -0.40927 -0.77892 2.34377 -0.89819 2.26504 2.50914 -0.61081 0.17532 -2.95590 3.05414 -0.07708 -1.41800 0.70216 2.78062 1.53901 -2.62402 -0.54556 0.02473 3.14079 -2.93005 0.18601 -0.00494 3.09973 -0.01474 3.13036 -3.09779 0.02402 0.02993 -3.13145 2.63720 0.54167 -1.60128 -0.48914 -2.58467 1.55557 0.02610 3.12770 -3.09779 0.00381 3.12855 0.00946 0.00575 -3.11334 3.13877 -0.04276 -0.02197 3.07968 0.01445 -3.13470 3.13314 -0.01602 0.01822 3.14118 -3.08305 0.03991 -1.97880 2.20325 0.12311 1.15275 -0.94838 -3.02852 -0.01822 3.13156 3.13100 -0.00240 0.00170 3.13511 -3.12113 0.01227 0.50984 -2.60640 -2.60605 0.56089 -3.13737 0.01334 -0.01984 3.13087 3.13845 0.03587 0.02223 -3.08035 0.00195 -3.13277 3.13412 -0.00061 0.01627 -3.12901 -3.13212 0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.005185 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120777e-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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 11 17 22 5 9 13 11 12 10 17 34 18 22 42 25 27 10 14 11 15 16 28 29 30 31 32 33 19 35 20 36 18 37 38 21 39 21 40 41 23 24 25 26 43 44 27 45 46 1.2687 1.2676 1.2797 1.4337 1.4138 1.4852 1.4368 1.427 1.4114 1.3883 1.04 1.4759 1.3832 1.0215 1.3644 1.3669 1.3862 1.4989 1.4669 1.4187 1.4196 1.1075 1.1008 1.1004 1.1017 1.1041 1.1048 1.4105 1.0922 1.4111 1.095 1.5507 1.1048 1.1004 1.4148 1.0955 1.4141 1.0957 1.0952 1.4964 1.4184 1.4194 1.409 1.0946 1.0976 1.4158 1.0941 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 4 4 11 10 10 17 18 18 22 25 4 4 10 6 6 9 1 1 5 5 5 15 4 4 4 28 28 29 9 9 9 31 31 32 12 12 19 12 12 20 2 2 6 7 7 7 17 17 37 15 15 21 16 16 21 19 19 20 3 3 7 22 22 24 23 23 26 8 8 23 24 24 27 8 8 26 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 13 13 11 12 12 17 34 34 22 42 42 27 10 14 14 9 11 11 5 10 10 15 16 16 28 29 30 29 30 30 31 32 33 32 33 33 19 35 35 20 36 36 6 18 18 17 37 38 37 38 38 21 39 39 21 40 40 20 41 41 7 23 23 24 25 25 26 43 43 23 44 44 27 45 45 26 46 46 106.9237 115.7111 120.0787 109.8445 120.6395 126.3341 124.6147 117.4923 116.2465 120.9992 118.4647 119.6912 117.2122 109.2825 120.8694 129.8436 129.635 120.6172 109.7384 125.6449 130.1665 104.147 118.9329 120.8274 120.2308 111.436 108.2445 109.8261 109.3649 109.2101 108.7115 109.327 111.3939 111.6661 108.6262 106.1315 109.5165 119.3813 119.4317 121.1742 119.6519 119.6787 120.6294 124.832 121.9269 113.2384 112.7994 107.9015 109.2057 109.817 107.4733 109.6191 120.7895 119.2072 120.0019 120.4872 119.4039 120.1002 119.442 120.3027 120.2537 121.0355 121.6548 117.2927 118.2782 123.3396 118.3666 118.723 119.0221 122.2526 123.4915 115.3073 121.1672 118.8056 121.058 120.1352 123.3841 115.6945 120.921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 13 5 5 13 13 5 5 5 9 9 9 4 4 12 12 4 4 11 11 17 17 34 34 10 10 34 34 22 22 22 42 42 42 18 18 42 42 27 27 25 25 4 4 14 14 4 4 4 10 10 10 6 6 9 9 5 5 16 16 5 5 15 15 12 12 35 35 12 12 36 36 2 2 2 6 6 6 15 15 39 39 16 16 40 40 3 3 7 7 22 22 25 25 22 22 24 24 23 23 43 43 24 24 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 5 5 5 5 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 17 17 17 17 18 18 18 18 18 18 22 22 22 22 25 25 27 27 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 11 12 11 12 10 14 10 14 28 29 30 28 29 30 1 10 1 10 15 16 15 16 9 11 9 11 2 18 2 18 17 37 38 17 37 38 3 23 3 23 23 44 26 46 6 11 6 11 31 32 33 31 32 33 1 5 1 5 19 35 19 35 20 36 20 36 21 39 21 39 21 40 21 40 7 37 38 7 37 38 20 41 20 41 19 41 19 41 24 25 24 25 26 43 26 43 8 44 8 44 27 45 27 45 8 46 8 2.5799 163.6431 139.2949 -59.6419 -2.4016 178.2963 -136.8504 43.8476 -63.1866 176.5148 57.9655 67.5243 -52.7743 -171.3236 176.1206 -1.7304 16.4005 -161.4505 157.6138 -23.4707 -44.6533 134.2621 -51.4615 129.7763 143.7523 -35.0099 10.0581 -169.3577 175.015 -4.4009 -81.2369 40.2458 159.3348 88.2057 -150.3116 -31.2226 1.3937 179.9171 -167.9209 10.6024 -0.2834 177.6151 -0.8467 179.3711 -177.5103 1.3579 1.7094 -179.4223 151.0625 31.0017 -91.7986 -28.0795 -148.1402 89.0594 1.5101 179.2248 -177.4771 0.2375 179.2493 0.538 0.3273 -178.3841 179.8379 -2.4475 -1.2607 176.4539 0.8331 -179.6042 179.5214 -0.9159 1.0469 179.979 -176.6456 2.2865 -113.3824 126.2266 7.0435 66.0526 -54.3383 -173.5214 -1.0477 179.4224 179.3931 -0.1369 0.0971 179.6273 -178.8276 0.7026 29.2484 -149.2913 -149.2652 32.1952 -179.7513 0.7808 -1.1378 179.3943 179.8139 2.0343 1.2755 -176.5041 0.1109 -179.4905 179.5607 -0.0407 0.9348 -179.2939 -179.46 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.23499999999973 AuxInfo=1/0/N:14,13,21,19,20,26,24,15,16,27,25,18,9,23,12,17,10,22,11,8,7,6,4,5,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNNN2C3C3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s4;s6s9;s1s5s10;s5;s4;s9;s12;s12;s2s6;s7s17;s15;s16;s19s20;s3s7;s22;s23;s8s23;s24;s8s26;s13;s13;s13;s14;s14;s14;s6;s15;s16;s18;s18;s19;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.736725 0.000000 3.929284 4.550462 0.000000 3.516206 4.435701 6.254545 0.000000 2.352053 4.797888 5.756487 1.441398 0.000000 3.039813 2.304439 2.923434 3.689358 3.671212 0.000000 4.520354 3.374758 2.276917 6.413965 6.045465 3.020053 0.000000 6.105515 7.497519 4.661113 9.291822 8.313303 6.679158 4.409369 0.000000 3.519916 3.132742 5.335994 1.443987 2.302820 2.520969 5.341017 8.716063 0.000000 2.461320 2.841377 4.033438 2.306688 2.318800 1.413111 4.186533 7.399283 1.376614 0.000000 1.208922 4.061685 4.313858 2.364049 1.457178 2.521097 4.705552 7.028939 2.335264 1.481005 0.000000 2.970375 6.237002 6.685007 2.472965 1.444245 4.954602 7.220584 8.943669 3.628769 3.661885 2.547054 0.000000 4.669859 5.047496 7.554194 1.491350 2.437308 4.879059 7.407541 10.266182 2.498364 3.552048 3.592926 3.120125 0.000000 4.927693 3.014317 6.068791 2.548690 3.708899 3.182625 5.859833 9.677139 1.470607 2.562077 3.774316 4.964969 3.065557 0.000000 2.944969 6.923880 6.835946 3.729020 2.430583 5.585456 7.376556 8.377372 4.725164 4.455005 3.067878 1.408439 4.279138 6.136645 0.000000 4.235185 7.145792 7.722202 2.885576 2.496468 5.878490 8.398649 10.268556 4.207782 4.552126 3.697793 1.404885 3.299900 5.327195 2.445547 0.000000 4.090809 1.218455 3.343781 4.523786 4.647632 1.396643 2.472802 6.655786 3.219254 2.453338 3.608585 6.026403 5.440298 3.440485 6.619185 6.993709 0.000000 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7.084297 8.214304 7.371971 6.807029 8.354956 4.424068 3.804201 7.893044 9.252125 9.054696 1.488127 0.000000 3.318358 5.821292 3.104771 6.652373 5.597931 4.491357 3.461609 2.816905 6.239817 4.915546 4.320058 6.176674 7.715142 7.384792 5.697652 7.474558 4.915996 4.700382 6.683144 8.239591 7.900450 2.487113 1.403511 0.000000 5.486639 6.369764 3.460102 8.478631 7.642134 5.556644 3.142850 1.356247 7.753996 6.431147 6.275720 8.426296 9.512845 8.612654 8.062354 9.720155 5.468504 4.577511 9.095718 10.582550 10.309054 2.532708 1.406987 2.425589 0.000000 4.268467 7.059294 4.418325 7.677722 6.494388 5.843581 4.656375 2.427789 7.421093 6.146142 5.366747 6.870936 8.641684 8.625948 6.131975 8.182465 6.231428 5.987829 6.923520 8.777396 8.226514 3.764340 2.408206 1.396302 2.762270 0.000000 5.585956 7.780073 5.023131 8.927416 7.802034 6.780943 5.005160 1.360217 8.556719 7.261964 6.630008 8.247607 9.865749 9.668559 7.513680 9.571841 6.961216 6.448136 8.290871 10.178805 9.608919 4.235512 2.747621 2.411802 2.330906 1.404779 0.000000 4.787371 4.685240 7.585886 2.183436 2.830053 4.914858 7.119528 9.951295 2.795520 3.700911 3.783692 3.671465 1.102892 3.280983 4.594768 4.129754 5.234588 6.728121 5.667254 5.299056 5.968098 7.463503 8.008462 7.555462 9.230524 8.434447 9.583275 0.000000 5.562723 5.306757 8.121912 2.114613 3.363316 5.321218 7.975501 11.126193 2.815230 4.093783 4.417021 4.019495 1.103128 2.861604 5.271968 3.923819 5.804127 7.343448 6.199774 5.113855 6.136662 8.249077 8.994023 8.597537 10.294437 9.595559 10.800871 1.798314 0.000000 4.960538 6.063779 8.222961 2.137976 2.643846 5.713952 8.197283 10.708796 3.427325 4.326352 4.027261 2.782654 1.105473 4.123877 3.860173 2.714132 6.382447 7.871993 4.632527 3.738861 4.584571 8.276303 8.752656 8.096592 10.058887 8.902768 10.178886 1.782730 1.784853 0.000000 5.325105 3.386689 5.926863 3.236670 4.342137 3.247874 5.974866 9.917259 2.130956 2.932537 4.236541 5.523377 3.966029 1.104349 6.722728 5.780709 3.588117 4.884528 7.917541 7.146125 8.107078 6.335422 7.543849 7.659453 8.778915 8.966917 9.985448 4.327842 3.667610 4.954545 0.000000 5.676535 3.913209 7.146023 2.708839 4.071073 4.250884 6.903602 10.657660 2.171113 3.470079 4.478672 5.170515 2.734875 1.096108 6.427389 5.314799 4.483136 5.955734 7.564397 6.655746 7.667319 7.355589 8.384230 8.320688 9.630909 9.513390 10.591864 3.026341 2.170485 3.754157 1.774886 0.000000 5.235761 2.186928 5.977692 3.330168 4.306580 3.141993 5.374980 9.370183 2.124116 2.862489 4.172937 5.669802 3.683627 1.116169 6.712627 6.203119 2.927325 4.343456 8.011735 7.595763 8.401172 6.039566 7.138834 7.301255 8.278143 8.543141 9.472270 3.568628 3.557824 4.785324 1.768881 1.789488 0.000000 2.929353 3.222144 2.065728 4.306326 4.070850 1.035878 2.890285 6.186258 3.306743 2.077337 2.753829 5.176598 5.623572 4.061859 5.672441 6.104821 2.121624 2.612592 6.935299 7.294120 7.661727 2.590748 3.767757 3.986589 5.054709 5.368584 6.296490 5.749362 6.108590 6.360202 3.966186 5.121355 4.126677 0.000000 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6.477628 2.904777 7.548442 6.581450 4.970303 3.683140 2.848433 7.032857 5.652968 5.239209 7.197787 8.718883 8.127921 6.798619 8.453433 5.424191 4.943326 7.768870 9.250766 8.953599 2.502429 1.418441 0.000000 5.873866 6.278044 3.674848 8.676454 7.975077 5.569808 2.987002 1.364422 7.881754 6.576320 6.596860 8.859050 9.722198 8.674651 8.602578 10.165886 5.400598 4.440698 9.718676 11.123264 10.929832 2.566750 1.419351 2.437126 0.000000 5.260352 7.711134 4.292644 8.698597 7.631186 6.321733 4.848272 2.450001 8.286978 6.924460 6.371022 8.100781 9.795038 9.429362 7.493757 9.380392 6.725474 6.207206 8.316497 10.046823 9.574418 3.792786 2.432767 1.409037 2.770083 0.000000 6.371960 8.125290 5.053388 9.661939 8.673875 7.074640 5.061955 1.366885 9.151065 7.802479 7.393182 9.239651 10.689357 10.190848 8.643637 10.564993 7.225890 6.518071 9.508975 11.279268 10.806813 4.269199 2.772888 2.431513 2.331461 1.415782 0.000000 4.799469 4.892971 7.509595 2.152786 2.799939 4.959992 7.340896 10.300792 2.889192 3.730023 3.738261 3.482842 1.107493 3.463763 4.360491 3.961784 5.376361 6.889647 5.414778 5.093684 5.729988 7.637429 8.442441 8.551543 9.391298 9.557041 10.349834 0.000000 5.603455 5.180964 7.938912 2.107370 3.386540 5.229776 7.964999 11.369426 2.735975 4.019726 4.380171 4.061212 1.100758 2.732281 5.290217 4.028997 5.680481 7.226414 6.248216 5.226047 6.227832 8.276957 9.297664 9.467408 10.334510 10.607933 11.467859 1.801850 0.000000 5.116244 6.185062 8.145165 2.127227 2.733839 5.735354 8.437518 11.323681 3.414902 4.348748 4.087405 2.795644 1.100373 4.070205 3.910991 2.625325 6.459100 7.966815 4.658663 3.647027 4.555837 8.512587 9.329040 9.238844 10.431977 10.249513 11.215680 1.799810 1.788751 0.000000 5.258382 2.798025 5.552487 3.385862 4.392786 2.963933 5.494860 9.617261 2.133867 2.798682 4.174910 5.686792 4.142037 1.101694 6.833913 6.084218 3.036718 4.304018 8.098786 7.484733 8.392199 5.991142 7.366614 7.930962 8.347005 9.285355 10.007991 4.515239 3.813762 5.104349 0.000000 5.681463 4.141932 6.909940 2.700404 4.058264 4.210509 7.002528 10.914767 2.161724 3.439652 4.441808 5.110962 3.001374 1.104111 6.423327 5.172365 4.534546 5.949185 7.539711 6.515615 7.589206 7.393892 8.666984 9.044556 9.716221 10.347068 11.172536 3.635817 2.362682 3.833063 1.791592 0.000000 5.503777 2.741549 6.482714 3.087603 4.238788 3.672772 6.008039 9.942473 2.165601 3.156349 4.327683 5.516490 3.242059 1.104759 6.612935 5.972017 3.525816 4.980129 7.880062 7.352841 8.209501 6.661574 7.882960 8.443754 8.750876 9.698809 10.342456 3.307631 2.825774 4.314569 1.763675 1.804038 0.000000 2.844926 3.240743 1.882330 4.335308 4.049886 1.039970 2.766115 6.209501 3.359213 2.104502 2.738450 5.213234 5.661339 4.170040 5.707021 6.192391 2.070217 2.510321 7.006040 7.412187 7.774371 2.512180 3.796945 4.202431 5.011072 5.593387 6.420805 5.784575 6.081803 6.413107 3.805070 5.055069 4.686058 0.000000 2.502849 6.653926 6.192493 4.044452 2.662479 5.239862 6.911738 8.177989 4.796948 4.280964 2.861031 2.174538 4.621193 6.264109 1.092236 3.445513 6.262208 7.252457 2.185758 3.924174 3.451510 6.410919 6.567420 5.929876 7.675992 6.559914 7.655519 4.539268 5.697495 4.509030 6.868326 6.701474 6.624010 5.292935 0.000000 4.753631 7.023106 7.736563 2.621472 2.707304 5.805426 8.669765 11.394144 3.855565 4.473994 3.948036 2.180267 2.938844 4.743889 3.449168 1.095019 6.897251 8.247968 3.919445 2.182815 3.447022 8.414336 9.231192 8.917624 10.515167 9.951009 11.116082 3.866414 3.448052 2.378371 5.486927 4.402995 5.456734 6.172665 4.343337 0.000000 5.258550 3.208819 2.550647 6.280443 6.325041 2.697651 2.097965 6.156844 4.998465 4.094909 5.103905 7.600319 7.437294 5.142293 8.143467 8.524482 2.187902 1.104834 9.471806 9.806320 10.240022 2.645465 4.088465 5.111899 4.797287 6.427323 6.825818 7.464552 7.602960 8.354441 4.372199 6.084573 5.398076 2.491612 7.668134 8.359844 0.000000 5.958222 2.554905 3.843199 6.654019 6.815278 3.359913 2.111334 6.193749 5.343543 4.614329 5.696051 8.178472 7.543459 5.294911 8.688901 9.188660 2.154111 1.100394 10.078765 10.513731 10.922346 3.360817 4.553508 5.782304 4.870701 6.956649 7.084795 7.340601 7.656457 8.555177 4.656279 6.330730 5.172379 3.574778 8.124601 9.041829 1.802204 0.000000 4.770819 9.110357 8.338332 5.861056 4.615953 7.609996 9.313732 10.059402 6.902164 6.580724 5.156248 3.432592 6.176436 8.320285 2.167461 3.920994 8.717455 9.694908 1.095540 3.437535 2.179925 8.663571 8.657243 7.760098 9.755188 8.125788 9.292905 6.238668 7.224833 5.636411 8.995158 8.531719 8.753255 7.579514 2.510639 5.014746 10.024863 10.602887 0.000000 6.266792 9.380471 9.563398 4.979654 4.641955 8.019587 10.694336 12.826735 6.282597 6.713548 5.838125 3.437752 5.019433 7.239648 3.927796 2.170262 9.188857 10.469687 3.438453 1.095742 2.180468 10.252118 10.835571 10.247539 12.131364 11.067095 12.318890 5.740438 5.599503 4.104744 7.990817 6.867850 7.894894 8.234198 5.019802 2.507259 10.577699 11.326857 4.346868 0.000000 6.280788 10.250555 9.819207 6.219963 5.353001 8.751365 10.970353 12.261200 7.485519 7.541415 6.301074 3.926162 6.334399 8.717027 3.447771 3.444767 9.942619 11.081823 2.182888 2.181684 1.095224 10.362391 10.601966 9.769488 11.815858 10.297969 11.542933 6.717939 7.190682 5.482333 9.458989 8.606858 9.273317 8.810157 4.357381 4.352683 11.286662 11.994857 2.515257 2.515446 0.000000 5.176225 3.714081 3.223285 6.979339 6.665678 3.739056 1.021464 3.965082 5.954195 4.859635 5.379271 7.848069 7.899348 6.448577 7.964337 9.086442 3.056452 2.158431 9.285921 10.261990 10.359482 2.087170 2.620710 3.907582 2.719164 4.868191 4.845236 7.534669 8.322694 8.780740 6.091778 7.538753 6.356115 3.619509 7.167201 9.225221 2.975387 2.386361 9.583288 11.213048 11.371310 0.000000 3.437912 6.350367 2.615679 6.852832 5.832170 4.536078 3.959873 3.942726 6.432812 5.064905 4.521559 6.364797 8.089717 7.608132 6.001450 7.557915 5.251504 4.995792 6.942029 8.325483 8.060794 2.682777 2.171771 1.094589 3.427984 2.197643 3.442416 8.033029 8.854488 8.542948 7.446783 8.449065 8.039529 3.706738 5.224592 8.021592 5.061624 5.959578 6.993204 9.295342 8.874074 4.382124 0.000000 6.490404 6.041083 4.011699 8.971705 8.424408 5.691693 2.776997 2.084902 8.048641 6.816042 7.052380 9.427450 9.974831 8.670381 9.289029 10.717618 5.262791 4.118821 10.475474 11.757903 11.656662 2.827225 2.198158 3.444224 1.097625 3.866180 3.304207 9.616122 10.495481 10.767338 8.267786 9.739196 8.661692 5.240240 8.385466 10.983823 4.518157 4.318397 10.578347 12.749616 12.584128 2.341707 4.352009 0.000000 5.447417 8.492069 4.995018 8.989058 7.810725 6.946305 5.809294 3.426478 8.729495 7.391515 6.650326 8.091232 10.076332 9.966225 7.343507 9.326683 7.502193 7.110882 8.001698 9.850216 9.256227 4.684155 3.436128 2.184711 3.863331 1.094059 2.180982 9.875263 10.949604 10.422802 9.887168 10.825176 10.293227 6.200052 6.440032 9.980058 7.293112 7.919669 7.700073 10.859186 9.889333 5.877484 2.557625 4.958727 0.000000 7.261579 9.150722 6.134128 10.597342 9.555204 8.136488 6.122663 2.089977 10.150177 8.812392 8.324528 10.033790 11.581996 11.220565 9.328514 11.362948 8.287206 7.587448 10.097125 11.996143 11.423293 5.364426 3.868069 3.434127 3.305212 2.190807 1.095804 11.206962 12.396612 12.065159 11.070397 12.198110 11.352058 7.493218 8.321568 11.973254 7.910043 8.115639 9.776099 13.043758 12.096357 5.839557 4.368665 4.168669 2.528145 0.000000 0.2693542 0.1052235 0.0793956 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= 298 298 298 298 298 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 103909 LenC2= 16203 LenP2D= 49328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.29D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 294 294 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1232.75838799920 -1232.45942890888 0.298959090327 -1233.10769473365 -0.648265824768 -1233.19144937842 -0.083754644775 -1233.24878010043 -0.057330722007 -1233.25919128586 -0.010411185434 -1233.26201115871 -0.002819872843 -1233.26211615211 -0.000104993404 -1233.26215823296 -0.000042080849 -1233.26242516904 -0.000266936082 -1233.26243184262 -0.000006673576 -1233.26242743847 0.000004404151 -1233.26243538185 -0.000007943383 -1233.26243555785 -0.000000176005 -1233.26243556561 -0.000000007758 -1233.26243556621 -0.000000000600 -1233.26243556632 -0.000000000112 -1233.26243556634 -0.000000000020 -1233.26243557 18 1.228331980210e+03 -7.636394363266e+03 2.794702171759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88786938e+00 -5.32192299e-01 -6.72383192e-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 8 8 8 7 7 7 7 7 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 -0.059919520 0.056628142 0.009905208 0.031113521 -0.032514650 -0.051532535 0.027951863 0.000458427 0.066954083 -0.013670407 -0.013096992 -0.014757873 0.004263854 0.000737590 0.017741840 -0.000223602 0.008624996 0.000298716 0.001417336 -0.001118634 0.007150070 -0.011289433 0.002415610 -0.002538665 0.011851265 0.019628361 0.005962847 0.003584982 0.012081589 0.000193537 0.056806501 -0.059948631 -0.014141362 -0.012695688 -0.012074090 -0.008879616 0.011215836 0.000618638 0.000763001 -0.001975160 -0.022423207 -0.004737330 -0.008482458 -0.000372789 -0.004394211 0.002344106 -0.008786300 0.001567517 -0.030359710 0.023298620 0.051427088 -0.008006626 -0.010462296 0.006322262 -0.004325763 0.008856377 -0.001448761 0.008803509 0.000513904 0.004231620 0.005323544 0.009965964 0.001303572 -0.024161251 -0.012511704 -0.064491182 -0.000914953 -0.005305809 0.002352369 0.015008344 0.001521337 0.005191615 -0.002548618 -0.002067385 -0.002608651 0.001037504 0.008525418 -0.002189076 -0.005454526 0.003424358 -0.002764416 -0.004599527 -0.000413352 -0.000385597 -0.000149306 0.001127570 -0.000674608 -0.002114721 -0.001539297 0.003143068 -0.000093773 0.000413169 0.002118193 0.003942518 0.001817489 0.000184695 0.004059832 0.004440734 0.004046740 -0.005094479 -0.005503161 -0.005566202 0.001165337 -0.001159227 -0.000818299 -0.000060042 -0.004024247 0.000593635 0.000603546 0.006070725 -0.007325210 0.004149413 0.007644149 0.001757615 -0.001700836 0.003098746 -0.001241083 0.003579835 -0.000141069 0.001907502 0.002689654 0.004407827 0.000553775 -0.002938609 0.004918492 -0.003767074 -0.002525255 -0.000951313 -0.000852508 0.000358158 0.000382380 0.000173027 0.001530495 0.003451135 -0.000895868 0.000503311 -0.000657592 0.000166533 0.066954083 0.016480157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1233.28616645249 -1233.28619344428 -0.000026991795 -1233.28619256582 0.000000878468 -1233.28619363148 -0.000001065662 -1233.28619370515 -0.000000073675 -1233.28619372252 -0.000000017363 -1233.28619372419 -0.000000001675 -1233.28619372426 -0.000000000068 -1233.28619372433 -0.000000000070 -1233.28619372 9 1.227449706240e+03 -7.543069830370e+03 2.748712597139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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 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 -18.753799 -18.741479 -18.729738 -14.080766 -14.073079 -14.052851 -14.031659 -14.013334 -10.022556 -10.007004 -9.996634 -9.962998 -9.958598 -9.956621 -9.955453 -9.950831 -9.947397 -9.942060 -9.941983 -9.934478 -9.929069 -9.914046 -9.913396 -9.910663 -9.908733 -9.907832 -9.907578 -0.981672 -0.968380 -0.951223 -0.922931 -0.878925 -0.865169 -0.853257 -0.815871 -0.769322 -0.752905 -0.742034 -0.717973 -0.692419 -0.682992 -0.680889 -0.648143 -0.636738 -0.604911 -0.586778 -0.579686 -0.565927 -0.556841 -0.547692 -0.530669 -0.511793 -0.505920 -0.488186 -0.476847 -0.467633 -0.458516 -0.448424 -0.442698 -0.435806 -0.429581 -0.428320 -0.407973 -0.406166 -0.395502 -0.392743 -0.386720 -0.382379 -0.379971 -0.378502 -0.374053 -0.370826 -0.370614 -0.361260 -0.359180 -0.357111 -0.352488 -0.348024 -0.339052 -0.337840 -0.328687 -0.322209 -0.309868 -0.290250 -0.271602 -0.270018 -0.255659 -0.250127 -0.242028 -0.232143 -0.230593 -0.211922 -0.207272 -0.204736 -0.202010 -0.179069 -0.091822 -0.072503 -0.062174 -0.042897 -0.041545 -0.028423 -0.014861 0.042844 0.048266 0.055911 0.074323 0.077687 0.082649 0.086990 0.090869 0.098074 0.101569 0.110395 0.119565 0.122745 0.125843 0.128093 0.133005 0.133619 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2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13251 0.85919 0.97080 0.86465 1.15593 1.14170 1.08096 0.34698 0.31393 0.40224 1.13251 0.85920 0.97259 0.86016 1.25007 1.09386 1.03472 0.38562 0.34494 0.31601 1.13250 0.85922 0.96580 0.88547 1.07705 1.26259 1.04342 0.34574 0.45816 0.28088 1.15937 0.83082 0.83666 0.77943 1.02456 0.85460 1.12773 0.13071 0.07499 0.32180 1.15925 0.83089 0.82446 0.76964 0.96196 0.88539 1.19985 0.11475 0.07886 0.44032 1.15914 0.83109 0.82415 0.74754 0.98989 1.05144 1.08243 0.18051 0.22233 0.32193 1.15918 0.83114 0.82616 0.70929 1.10372 0.98650 1.01429 0.39822 0.14268 0.19721 1.15981 0.83029 0.89498 0.74371 1.06096 0.93428 0.91311 0.28164 -0.10251 0.28575 1.17440 0.81397 0.76721 0.30227 0.85257 0.89519 0.80839 -0.04655 -0.10915 0.19405 1.17416 0.81412 0.74054 0.38712 0.84735 0.89647 0.89517 -0.04060 0.01469 0.23486 1.17448 0.81397 0.78511 0.20476 0.81076 0.91487 0.78470 0.13977 0.09682 0.17565 1.17437 0.81411 0.76497 0.31644 0.88724 0.84639 0.84629 -0.05442 -0.14122 0.09232 1.17425 0.81433 0.73489 0.72132 0.86449 0.96616 0.85932 0.14827 0.19765 0.16081 1.17416 0.81433 0.72578 0.70135 0.94038 0.86113 0.94483 0.21663 0.14031 0.23429 1.17437 0.81407 0.75412 0.54978 0.92409 0.89722 0.79801 0.18189 0.03599 0.22960 1.17435 0.81410 0.74982 0.53629 0.88310 0.93711 0.80540 0.11342 0.15971 0.21386 1.17457 0.81410 0.79009 0.26307 0.88429 0.80596 0.78105 0.06737 0.13725 0.11284 1.17428 0.81418 0.72911 0.70108 0.84509 0.84320 0.96678 0.09110 0.12409 0.22899 1.17442 0.81414 0.75595 0.53048 0.88409 0.92853 0.79065 0.02220 0.11781 0.19664 1.17442 0.81415 0.75528 0.52671 0.90230 0.90443 0.79741 0.16832 -0.04688 0.21538 1.17441 0.81418 0.75438 0.53476 0.88799 0.92232 0.79554 0.07883 0.10246 0.18652 1.17452 0.81399 0.79113 0.25282 0.80579 0.86508 0.82208 0.11865 0.06762 0.06167 1.17433 0.81391 0.75454 0.46034 0.87889 0.91374 0.82314 -0.04071 -0.14664 0.12756 1.17444 0.81400 0.76281 0.54728 0.89607 0.91285 0.78414 0.17482 -0.00095 0.18717 1.17441 0.81405 0.76101 0.54829 0.86340 0.93091 0.79069 0.16854 0.20693 0.20765 1.17440 0.81414 0.75824 0.50942 0.86367 0.94798 0.80110 0.02047 0.13886 0.15187 1.17446 0.81418 0.77234 0.49825 0.87922 0.89353 0.79798 0.17732 0.11171 0.20192 0.50847 0.24477 0.51114 0.24569 0.51107 0.22019 0.50593 0.23505 0.50881 0.27088 0.50259 0.22538 0.46515 0.15702 0.50965 0.20802 0.51391 0.22429 0.50513 0.22817 0.50927 0.23921 0.51555 0.25635 0.51590 0.25644 0.51560 0.25422 0.49196 0.18041 0.50658 0.19847 0.51645 0.23090 0.51244 0.24804 0.51557 0.23616 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 O O O N N N N N 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 -0.268895 -0.249679 -0.310829 -0.140650 -0.265376 -0.410450 -0.368390 -0.002027 0.347665 0.036131 0.099115 0.453499 -0.641483 -0.753193 -0.359155 -0.387157 0.169392 -0.517896 -0.214915 -0.211508 -0.251383 0.226664 0.240888 -0.252616 -0.465873 -0.180149 -0.320913 0.246767 0.243170 0.268738 0.259024 0.220305 0.272033 0.377839 0.282338 0.261802 0.266701 0.251520 0.228093 0.227662 0.230174 0.327626 0.294953 0.252649 0.239516 0.248273 0.00000 1.34926784e+00 -3.17421656e-01 -3.67868132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4295 -0.8068 -0.9350 3.6451 -139.1525 -140.6255 -164.4729 -2.7692 0.0786 -4.1605 8.9311 7.4581 -16.3892 -2.7692 0.0786 -4.1605 194.3815 149.5514 9.2910 -33.5338 -0.9033 28.2446 7.3334 21.0867 21.1078 -0.0731 -12763.8097 -4552.6216 -604.7386 -292.0931 -281.6086 -328.7184 -160.3581 -219.3536 10.0669 -2276.9750 -2288.4977 -926.3914 129.1285 -41.5798 -124.4098 0 -1233.2861937 8.611E-9 2.001E-5 6.6400611,5.5449417,-12.1850027,-2.058821,0.0584707,-3.0932661 C01 [X(C19H19N5O3)] 1.3492678 -0.3174217 -0.3678681 @ -0.000030036 0.000011119 -0.000002208 -0.000019374 0.000036188 0.000008814 -0.000011328 0.000006525 -0.000034746 0.000058531 -0.000007184 0.000023837 -0.000032783 0.000015604 -0.000000260 -0.000018051 0.000039190 0.000042499 -0.000026497 -0.000046282 -0.000014786 0.000009001 0.000000278 0.000003666 -0.000027639 -0.000027371 -0.000024981 0.000001040 0.000010191 0.000002280 0.000066605 -0.000013472 -0.000016461 -0.000012903 0.000000478 0.000000170 -0.000032079 0.000002855 -0.000000018 -0.000011170 0.000019074 0.000014171 -0.000000753 -0.000004296 0.000008366 0.000021506 0.000016387 0.000002608 -0.000021024 -0.000081337 -0.000012799 0.000018004 0.000004360 -0.000026303 0.000015571 -0.000004806 0.000003586 -0.000013519 -0.000012918 0.000000641 -0.000012300 0.000004747 -0.000000535 0.000037019 0.000054702 0.000063157 -0.000035523 -0.000054983 -0.000008533 -0.000011063 0.000036135 -0.000016921 0.000024534 0.000001953 -0.000015159 0.000017740 -0.000014073 0.000000526 -0.000011611 -0.000001400 0.000022433 0.000006527 -0.000001953 -0.000004473 0.000003847 -0.000000890 0.000005623 0.000002265 0.000004448 -0.000003342 0.000003221 0.000015842 0.000007267 0.000016619 -0.000005469 -0.000005189 0.000017862 0.000006027 -0.000016407 0.000015594 -0.000004451 -0.000016099 0.000000736 0.000005644 0.000002760 -0.000003270 0.000002538 0.000003487 0.000007279 0.000004022 0.000001047 -0.000013215 -0.000005771 0.000000970 -0.000002859 -0.000001992 0.000002519 -0.000003370 0.000001244 0.000000770 -0.000004084 -0.000001745 0.000002729 0.000017256 0.000011243 -0.000016750 -0.000001646 -0.000009919 0.000011195 -0.000004616 -0.000002409 0.000007886 -0.000003531 -0.000004911 0.000003044 0.000003487 -0.000003160 -0.000010080 346.23499999999973 AuxInfo=1/0/N:14,13,21,19,20,26,24,15,16,27,25,18,9,23,12,17,10,22,11,8,7,6,4,5,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNNN2C3C3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s4;s6s9;s1s5s10;s5;s4;s9;s12;s12;s2s6;s7s17;s15;s16;s19s20;s3s7;s22;s23;s8s23;s24;s8s26;s13;s13;s13;s14;s14;s14;s6;s15;s16;s18;s18;s19;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000198678 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H19N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.23499999999973 0 1 AuxInfo=1/0/N:14,13,21,19,20,26,24,15,16,27,25,18,9,23,12,17,10,22,11,8,7,6,4,5,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNNN2C3C3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s4;s6s9;s1s5s10;s5;s4;s9;s12;s12;s2s6;s7s17;s15;s16;s19s20;s3s7;s22;s23;s8s23;s24;s8s26;s13;s13;s13;s14;s14;s14;s6;s15;s16;s18;s18;s19;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14133.inp" -scrdir="/scratch/" chk=000198678-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 000198678 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 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000048 0.075709 0.025445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.252487e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2333.6213486760 308 724 308 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23499999999973 AuxInfo=1/0/N:14,13,21,19,20,26,24,15,16,27,25,18,9,23,12,17,10,22,11,8,7,6,4,5,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNNN2C3C3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s4;s6s9;s1s5s10;s5;s4;s9;s12;s12;s2s6;s7s17;s15;s16;s19s20;s3s7;s22;s23;s8s23;s24;s8s26;s13;s13;s13;s14;s14;s14;s6;s15;s16;s18;s18;s19;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.893737 0.000000 3.748323 4.587654 0.000000 3.570288 4.464973 6.119456 0.000000 2.408055 4.913720 5.600982 1.433714 0.000000 3.014149 2.354635 2.835158 3.666397 3.638234 0.000000 4.702785 3.459924 2.318621 6.512421 6.220097 3.033211 0.000000 6.661108 7.519875 4.839631 9.678791 8.852459 6.785502 4.328101 0.000000 3.570831 3.194078 5.231450 1.413825 2.287915 2.531797 5.435261 8.999968 0.000000 2.482334 2.922937 3.925984 2.283624 2.290502 1.411444 4.285466 7.681295 1.386230 0.000000 1.268698 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3.730023 3.738261 3.482842 1.107493 3.463763 4.360491 3.961784 5.376361 6.889646 5.414778 5.093685 5.729988 7.637429 8.442441 8.551543 9.391298 9.557041 10.349834 0.000000 5.603456 5.180965 7.938912 2.107370 3.386541 5.229776 7.965000 11.369425 2.735975 4.019726 4.380171 4.061212 1.100758 2.732281 5.290217 4.028997 5.680482 7.226414 6.248216 5.226047 6.227831 8.276957 9.297665 9.467408 10.334510 10.607934 11.467859 1.801850 0.000000 5.116244 6.185063 8.145164 2.127227 2.733839 5.735354 8.437518 11.323681 3.414901 4.348747 4.087405 2.795643 1.100374 4.070205 3.910991 2.625325 6.459100 7.966815 4.658663 3.647028 4.555837 8.512587 9.329040 9.238844 10.431977 10.249513 11.215680 1.799811 1.788751 0.000000 5.258383 2.798025 5.552487 3.385863 4.392786 2.963933 5.494860 9.617260 2.133867 2.798682 4.174911 5.686793 4.142037 1.101694 6.833913 6.084219 3.036718 4.304018 8.098785 7.484734 8.392199 5.991141 7.366614 7.930962 8.347005 9.285355 10.007990 4.515239 3.813763 5.104349 0.000000 5.681462 4.141932 6.909940 2.700403 4.058263 4.210509 7.002527 10.914766 2.161723 3.439652 4.441807 5.110962 3.001374 1.104110 6.423326 5.172365 4.534546 5.949184 7.539711 6.515615 7.589205 7.393892 8.666984 9.044556 9.716221 10.347067 11.172535 3.635817 2.362682 3.833063 1.791592 0.000000 5.503778 2.741550 6.482714 3.087603 4.238788 3.672772 6.008039 9.942473 2.165601 3.156349 4.327683 5.516490 3.242058 1.104758 6.612935 5.972017 3.525816 4.980129 7.880062 7.352841 8.209501 6.661575 7.882960 8.443754 8.750877 9.698809 10.342456 3.307630 2.825774 4.314568 1.763676 1.804038 0.000000 2.844926 3.240742 1.882330 4.335308 4.049886 1.039970 2.766115 6.209501 3.359213 2.104502 2.738450 5.213234 5.661338 4.170040 5.707021 6.192391 2.070217 2.510321 7.006040 7.412187 7.774372 2.512180 3.796945 4.202431 5.011072 5.593387 6.420805 5.784575 6.081803 6.413107 3.805069 5.055069 4.686058 0.000000 2.502849 6.653926 6.192493 4.044452 2.662479 5.239862 6.911739 8.177989 4.796948 4.280964 2.861030 2.174538 4.621193 6.264109 1.092236 3.445513 6.262209 7.252457 2.185757 3.924175 3.451511 6.410919 6.567420 5.929875 7.675992 6.559914 7.655519 4.539269 5.697495 4.509030 6.868326 6.701474 6.624009 5.292935 0.000000 4.753631 7.023106 7.736563 2.621471 2.707304 5.805425 8.669766 11.394143 3.855565 4.473993 3.948036 2.180268 2.938844 4.743888 3.449168 1.095020 6.897251 8.247967 3.919445 2.182816 3.447023 8.414336 9.231192 8.917624 10.515167 9.951009 11.116082 3.866414 3.448052 2.378371 5.486927 4.402994 5.456734 6.172665 4.343338 0.000000 5.258550 3.208819 2.550647 6.280443 6.325041 2.697652 2.097965 6.156844 4.998466 4.094910 5.103905 7.600319 7.437294 5.142294 8.143467 8.524482 2.187902 1.104834 9.471806 9.806320 10.240022 2.645465 4.088466 5.111900 4.797287 6.427323 6.825818 7.464551 7.602961 8.354441 4.372198 6.084573 5.398077 2.491611 7.668134 8.359844 0.000000 5.958222 2.554904 3.843199 6.654019 6.815278 3.359913 2.111333 6.193749 5.343543 4.614329 5.696051 8.178473 7.543459 5.294912 8.688901 9.188660 2.154110 1.100394 10.078764 10.513732 10.922346 3.360817 4.553509 5.782304 4.870701 6.956649 7.084795 7.340600 7.656458 8.555177 4.656279 6.330730 5.172379 3.574778 8.124601 9.041829 1.802205 0.000000 4.770819 9.110357 8.338331 5.861056 4.615953 7.609996 9.313732 10.059402 6.902164 6.580724 5.156248 3.432593 6.176437 8.320285 2.167461 3.920994 8.717456 9.694907 1.095541 3.437536 2.179926 8.663571 8.657243 7.760098 9.755189 8.125788 9.292904 6.238668 7.224833 5.636411 8.995159 8.531719 8.753255 7.579514 2.510639 5.014747 10.024863 10.602888 0.000000 6.266792 9.380471 9.563398 4.979654 4.641955 8.019586 10.694337 12.826734 6.282597 6.713548 5.838125 3.437752 5.019434 7.239648 3.927796 2.170262 9.188857 10.469686 3.438453 1.095741 2.180468 10.252119 10.835571 10.247539 12.131364 11.067095 12.318890 5.740438 5.599503 4.104744 7.990818 6.867850 7.894894 8.234198 5.019802 2.507259 10.577699 11.326858 4.346869 0.000000 6.280788 10.250555 9.819207 6.219962 5.353001 8.751365 10.970353 12.261200 7.485519 7.541415 6.301073 3.926162 6.334399 8.717026 3.447771 3.444767 9.942619 11.081823 2.182889 2.181683 1.095224 10.362391 10.601966 9.769488 11.815858 10.297970 11.542933 6.717938 7.190681 5.482332 9.458989 8.606857 9.273317 8.810157 4.357381 4.352683 11.286662 11.994857 2.515257 2.515445 0.000000 5.176225 3.714081 3.223285 6.979339 6.665678 3.739057 1.021464 3.965081 5.954196 4.859636 5.379271 7.848070 7.899349 6.448577 7.964337 9.086442 3.056452 2.158432 9.285921 10.261991 10.359482 2.087171 2.620710 3.907582 2.719164 4.868190 4.845236 7.534669 8.322695 8.780741 6.091779 7.538754 6.356116 3.619509 7.167201 9.225221 2.975388 2.386361 9.583289 11.213048 11.371310 0.000000 3.437911 6.350367 2.615679 6.852831 5.832170 4.536078 3.959874 3.942726 6.432812 5.064905 4.521559 6.364797 8.089716 7.608132 6.001450 7.557915 5.251504 4.995792 6.942028 8.325484 8.060793 2.682777 2.171771 1.094589 3.427984 2.197643 3.442416 8.033028 8.854488 8.542947 7.446783 8.449064 8.039528 3.706739 5.224591 8.021592 5.061625 5.959578 6.993203 9.295342 8.874074 4.382124 0.000000 6.490404 6.041082 4.011698 8.971705 8.424408 5.691693 2.776997 2.084901 8.048641 6.816043 7.052380 9.427450 9.974831 8.670381 9.289028 10.717618 5.262790 4.118821 10.475473 11.757903 11.656662 2.827224 2.198158 3.444224 1.097624 3.866179 3.304207 9.616121 10.495481 10.767338 8.267785 9.739196 8.661692 5.240239 8.385466 10.983823 4.518157 4.318397 10.578347 12.749615 12.584128 2.341707 4.352009 0.000000 5.447416 8.492069 4.995017 8.989057 7.810724 6.946304 5.809294 3.426478 8.729495 7.391515 6.650326 8.091232 10.076332 9.966224 7.343507 9.326682 7.502193 7.110882 8.001697 9.850216 9.256227 4.684154 3.436128 2.184710 3.863331 1.094060 2.180981 9.875262 10.949604 10.422801 9.887168 10.825175 10.293227 6.200052 6.440031 9.980058 7.293112 7.919669 7.700072 10.859186 9.889333 5.877484 2.557625 4.958727 0.000000 7.261579 9.150721 6.134127 10.597342 9.555204 8.136488 6.122663 2.089977 10.150177 8.812393 8.324528 10.033790 11.581996 11.220565 9.328514 11.362948 8.287206 7.587448 10.097125 11.996144 11.423294 5.364426 3.868068 3.434127 3.305212 2.190808 1.095804 11.206962 12.396612 12.065159 11.070397 12.198110 11.352058 7.493219 8.321568 11.973255 7.910044 8.115639 9.776099 13.043758 12.096357 5.839557 4.368665 4.168669 2.528145 0.000000 C19H19N5O3 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 0 346.23499999999973 AuxInfo=1/0/N:14,13,21,19,20,26,24,15,16,27,25,18,9,23,12,17,10,22,11,8,7,6,4,5,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1,27.1/rA:46O1O1O1NNNNN2C3C3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s4;s6s9;s1s5s10;s5;s4;s9;s12;s12;s2s6;s7s17;s15;s16;s19s20;s3s7;s22;s23;s8s23;s24;s8s26;s13;s13;s13;s14;s14;s14;s6;s15;s16;s18;s18;s19;s20;s21;s7;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2693542 0.1052235 0.0793956 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= 20100 NPrTT= 103909 LenC2= 16203 LenP2D= 49328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 9.29D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 294 294 294 294 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1232.76650920211 -1232.13958928744 0.626919914672 -1232.92215242884 -0.782563141400 -1233.23145591829 -0.309303489450 -1233.22263046037 0.008825457910 -1233.26843843149 -0.045807971119 -1233.28579544801 -0.017357016519 -1233.28602899432 -0.000233546304 -1233.28610747720 -0.000078482879 -1233.28611677491 -0.000009297712 -1233.28606989660 0.000046878313 -1233.28607439824 -0.000004501643 -1233.28607118191 0.000003216331 -1233.28607908822 -0.000007906307 -1233.28607937897 -0.000000290751 -1233.28607938588 -0.000000006916 -1233.28607938662 -0.000000000740 -1233.28607938674 -0.000000000120 -1233.28607938677 -0.000000000023 -1233.28607939 19 1.227450410278e+03 -7.543071278517e+03 2.748713440176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523324 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= 670000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 6.52D+02 1.54D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 3.32D+02 3.20D+00. 138 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 9.11D-01 6.85D-02. 138 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 7.08D-04 1.94D-03. 108 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.09D-07 2.28D-05. 14 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 9.05D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.33D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.53D-14 Solved reduced A of dimension 677 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.706 5.343 311.151 -25.669 -0.814 145.610 559.991 -16.926 590.839 -80.890 -22.362 294.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7088.200S Fri Nov 3 11:44:48 2017 -18.75380 -18.74148 -18.72974 -14.08076 -14.07308 -14.05284 -14.03165 -14.01332 -10.02255 -10.00700 -9.99663 -9.96299 -9.95859 -9.95662 -9.95544 -9.95081 -9.94739 -9.94204 -9.94197 -9.93446 -9.92906 -9.91403 -9.91338 -9.91065 -9.90873 -9.90782 -9.90758 -0.98167 -0.96838 -0.95122 -0.92293 -0.87891 -0.86516 -0.85325 -0.81587 -0.76931 -0.75290 -0.74203 -0.71796 -0.69242 -0.68299 -0.68089 -0.64814 -0.63673 -0.60491 -0.58677 -0.57968 -0.56592 -0.55684 -0.54769 -0.53067 -0.51179 -0.50591 -0.48818 -0.47684 -0.46762 -0.45851 -0.44842 -0.44270 -0.43580 -0.42957 -0.42832 -0.40797 -0.40616 -0.39550 -0.39274 -0.38672 -0.38237 -0.37997 -0.37850 -0.37405 -0.37082 -0.37061 -0.36126 -0.35917 -0.35711 -0.35248 -0.34802 -0.33905 -0.33784 -0.32868 -0.32220 -0.30986 -0.29025 -0.27159 -0.27001 -0.25566 -0.25013 -0.24203 -0.23214 -0.23059 -0.21191 -0.20727 -0.20474 -0.20201 -0.17907 -0.09181 -0.07249 -0.06217 -0.04289 -0.04154 -0.02842 -0.01485 0.04284 0.04827 0.05592 0.07433 0.07769 0.08265 0.08700 0.09087 0.09810 0.10159 0.11040 0.11959 0.12276 0.12586 0.12810 0.13301 0.13364 0.13473 0.13678 0.14148 0.14350 0.14788 0.15158 0.15714 0.16109 0.16399 0.17191 0.17756 0.18902 0.19261 0.20276 0.20455 0.20788 0.21415 0.21531 0.22092 0.22919 0.23105 0.23427 0.24246 0.24566 0.25587 0.25751 0.26473 0.26908 0.26996 0.27529 0.27866 0.28289 0.29013 0.29215 0.29783 0.30882 0.31322 0.32493 0.32855 0.33326 0.33633 0.33898 0.34327 0.34613 0.35005 0.35333 0.35766 0.35920 0.36320 0.37250 0.37365 0.37676 0.37988 0.38361 0.38656 0.38975 0.39257 0.39335 0.40813 0.40903 0.41346 0.41639 0.42444 0.43252 0.43409 0.44289 0.44806 0.45036 0.45637 0.46131 0.46350 0.47651 0.48773 0.49045 0.49734 0.50261 0.50514 0.51921 0.53387 0.53983 0.56223 0.57243 0.57592 0.57768 0.59425 0.60067 0.61088 0.61479 0.61911 0.62738 0.63450 0.64665 0.65287 0.65368 0.66183 0.67016 0.68071 0.69722 0.70667 0.71751 0.72676 0.74285 0.77175 0.78196 0.78451 0.80291 0.82030 0.83058 0.84318 0.84570 0.86644 0.86852 0.87981 0.89427 0.90541 0.91022 0.91442 0.91844 0.92424 0.93525 0.94829 0.95400 0.96059 0.96632 0.97707 0.99387 1.00244 1.00982 1.02646 1.03211 1.05064 1.05808 1.07762 1.08745 1.09829 1.10008 1.10516 1.10979 1.12561 1.13337 1.14257 1.16201 1.17579 1.18426 1.19078 1.22490 1.25722 1.26814 1.30829 1.31482 1.32429 1.35356 1.41485 1.44365 1.47324 1.49056 1.52328 1.53890 1.68691 1.71848 1.74702 22.28765 22.29376 22.37038 22.43733 22.46149 22.53493 22.53697 22.55338 22.55395 22.57196 22.58045 22.58449 22.62193 22.62945 22.64319 22.67341 22.71070 22.71732 22.76590 31.46217 31.48150 31.50331 31.52355 31.53405 41.54770 41.56127 41.58823 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 O O O N N N N N 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 -0.268853 -0.249685 -0.310856 -0.140575 -0.265442 -0.410577 -0.368416 -0.002144 0.347609 0.036311 0.099000 0.453543 -0.641438 -0.753114 -0.359213 -0.387072 0.169430 -0.517842 -0.214957 -0.211537 -0.251396 0.226596 0.241117 -0.252695 -0.465775 -0.180203 -0.320811 0.246748 0.243140 0.268718 0.259003 0.220292 0.272031 0.377837 0.282352 0.261795 0.266688 0.251511 0.228111 0.227666 0.230171 0.327603 0.294923 0.252621 0.239521 0.248262 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 O O O N N N N N C C C C C C C C C C C C C C C C C C C -0.268853 -0.249685 -0.310856 -0.140575 -0.265442 -0.032740 -0.040813 -0.002144 0.347609 0.036311 0.099000 0.453543 0.117168 -0.001789 -0.076860 -0.125277 0.169430 0.000358 0.013154 0.016129 -0.021225 0.226596 0.241117 0.042228 -0.213154 0.059318 -0.072549 0.00000 -1.30275283e+00 4.34392320e-01 -4.13354972e-01 3.14706192e+02 5.34275311e+00 3.11151347e+02 -2.56685629e+01 -8.13815066e-01 1.45610236e+02 -7.9510 -6.5736 -0.7425 -0.0007 -0.0004 0.0000 7.3553 20.4033 28.9831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4004 20.3523 28.9535 40.9410 50.7232 57.4013 74.8696 79.5004 92.2905 102.7735 113.0661 135.5921 143.3279 156.8096 170.4403 174.9587 228.4885 244.0787 249.8482 269.8511 281.3131 287.7090 313.2438 321.2232 364.7828 376.7634 396.8886 406.3365 407.9694 418.8002 439.7107 500.2976 506.5704 526.9312 563.2984 572.4507 601.0006 608.2515 615.1018 619.9910 649.3671 659.4315 693.6562 700.8438 706.6961 717.6081 720.7553 755.8174 774.7359 797.6859 810.8322 832.3615 841.3037 847.8882 905.0538 913.7922 923.2973 927.3474 959.7269 969.6202 976.9171 985.8896 990.2981 1000.7873 1002.1298 1010.6828 1014.7612 1032.1575 1033.9738 1041.4473 1052.9713 1082.1336 1098.2760 1113.8327 1136.6231 1142.6819 1149.1579 1172.2495 1185.1028 1193.5043 1200.6712 1221.9444 1265.1033 1292.7643 1303.6638 1312.5433 1317.3808 1331.6048 1335.1256 1335.5604 1380.3234 1386.7811 1405.9450 1407.7402 1431.7743 1433.2910 1444.2670 1450.6072 1451.8087 1463.1419 1469.9993 1484.8424 1490.8372 1492.8686 1526.1014 1544.4469 1575.6941 1584.7193 1589.5161 1607.1597 1624.3720 1631.7872 1649.2501 2978.0885 2994.6573 3026.7428 3080.6669 3087.5464 3105.5025 3112.2268 3118.9476 3127.4851 3129.0496 3137.5667 3139.3580 3152.9029 3158.4857 3166.0829 3176.4857 3189.7000 3236.6808 3554.0990 6.3070 4.6169 5.0396 5.8019 4.0714 3.8218 2.5044 2.9615 2.7571 6.5000 4.6274 5.4569 3.4943 3.5462 1.5370 2.2289 5.6224 4.0987 5.5868 3.8794 3.2435 6.4611 4.1171 4.4481 5.2885 3.7498 4.0315 4.1081 3.1530 5.1188 4.5818 3.4198 4.7493 4.4036 1.3005 4.7255 5.8656 7.3578 6.3719 5.4230 5.6066 5.3969 2.6954 5.3176 3.9938 5.7221 2.0134 2.1880 3.3016 4.3660 5.3967 1.7502 1.2511 1.2649 2.0858 1.6784 1.4895 4.0565 1.4707 1.3675 3.4489 4.1643 1.4543 1.7212 2.4649 3.3572 3.3655 1.9526 2.8393 1.5472 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