Gaussian 09 GINC-KIMIK2019 CBGUSER 000033508 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.1882999999998 0 1 AuxInfo=1/0/N:22,24,19,12,16,20,23,13,11,15,21,14,17,18,9,10,8,6,7,5,3,4,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1/rA:43OOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s6s9;s7s11;s10;s7;s13s14;s2s13;s3s14;s4s15;s1;s17;s8s18s20;s20;s2s5;s23;s9;s11;s6;s12;s12;s13;s16;s16;s19;s19;s19;s22;s22;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20855.inp" -scrdir="/scratch/" chk=000033508.chk nprocshared=4 mem=7GB #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 000033508 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 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 16 16 17 18 19 19 19 20 20 22 22 22 23 24 24 24 10 19 16 23 17 18 23 9 11 27 10 12 14 21 39 40 10 11 25 13 12 26 28 29 15 16 30 15 17 18 31 32 20 21 33 34 35 21 22 36 37 38 24 41 42 43 1.4219 1.4209 1.4156 1.3701 1.2263 1.2272 1.2237 1.4598 1.4567 1.0193 1.4815 1.4619 1.3775 1.3681 1.0106 1.0126 1.4982 1.4929 1.0782 1.565 1.5025 1.0775 1.0956 1.0935 1.5154 1.5262 1.098 1.3328 1.4653 1.465 1.0973 1.0957 1.5001 1.5027 1.0924 1.0913 1.0962 1.3507 1.5058 1.0954 1.0955 1.0925 1.4987 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 9 11 10 10 12 21 21 39 6 6 10 10 11 1 1 1 7 7 9 6 6 9 9 12 7 7 7 11 11 28 10 10 10 15 15 16 7 7 15 13 13 14 2 2 2 13 13 31 3 3 14 4 4 15 1 1 1 33 33 34 17 17 21 8 8 18 20 20 20 36 36 37 2 2 5 23 23 23 41 41 42 1 2 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 19 23 27 27 12 14 14 39 40 40 10 25 11 25 25 7 9 13 9 13 13 12 26 12 26 26 11 28 29 28 29 29 15 16 30 16 30 30 15 17 17 14 18 18 13 31 32 31 32 32 14 20 20 15 21 21 33 34 35 34 35 35 21 22 22 18 20 20 36 37 38 37 38 38 5 24 24 41 42 43 42 43 43 111.5158 116.0314 109.9916 109.9447 112.2569 110.0399 127.0407 121.0829 119.5762 119.3408 121.8023 114.9983 107.5486 117.1905 123.606 109.8607 109.2527 112.9428 104.3373 103.9801 115.8709 119.5624 118.0065 109.344 121.4708 116.539 103.8849 112.0339 111.1166 109.9211 111.6086 108.2743 101.9662 113.6813 109.7705 113.373 108.5715 109.2019 112.0659 125.1639 122.7339 111.1396 126.9612 121.673 108.5403 110.2134 108.5067 111.2562 110.2431 108.0446 121.6683 121.9686 116.357 121.072 121.6424 117.2826 114.6536 112.4615 105.9856 112.487 105.1245 105.1337 121.5232 113.9982 124.4786 113.7026 125.9308 120.3657 110.1806 110.1794 113.6213 108.4185 107.1183 107.1313 125.8281 110.1225 124.0494 109.7815 109.7658 109.3924 110.6408 108.6328 108.5967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 19 19 19 10 10 10 23 23 23 16 16 27 27 27 27 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 39 39 40 40 6 6 6 11 11 11 25 25 25 10 10 25 25 1 1 1 7 7 7 9 9 9 6 6 6 9 9 9 26 26 26 10 10 16 16 30 30 10 10 10 15 15 15 30 30 30 7 7 17 17 7 7 15 15 13 13 14 14 3 3 14 14 4 4 15 15 17 17 22 22 17 17 17 21 21 21 2 2 2 5 5 5 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 10 10 10 19 19 19 16 16 16 23 23 9 9 11 11 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 7 9 13 33 34 35 13 31 32 5 24 10 25 12 26 1 9 13 1 9 13 11 28 29 11 28 29 15 17 15 17 18 20 18 20 1 7 13 1 7 13 1 7 13 12 26 12 26 15 16 30 15 16 30 15 16 30 7 28 29 7 28 29 7 28 29 14 18 14 18 14 18 2 31 32 2 31 32 2 31 32 13 18 13 18 3 20 3 20 4 21 4 21 21 22 21 22 8 20 8 20 8 18 8 18 36 37 38 36 37 38 41 42 43 41 42 43 64.4162 -49.478 -180.0 62.698 -67.4775 178.1729 -179.9959 -57.9253 60.1955 0.0054 179.976 165.1024 13.1725 -161.361 -9.2952 -99.9546 17.0577 138.9113 112.6826 -130.3051 -8.4516 -14.8163 -133.4155 105.3243 125.7821 7.1829 -114.0773 4.8172 -177.331 -136.4771 41.3746 179.8015 0.1546 -0.1342 -179.7811 169.5339 52.1017 -61.5435 105.4781 -11.954 -125.5992 -39.1159 -156.548 89.8067 3.4981 -136.8639 145.2725 4.9106 -110.5651 11.8309 134.4654 8.4843 130.8802 -106.4852 122.3343 -115.2698 7.3648 -58.4228 61.6188 -178.2297 6.5718 126.6134 -113.2351 149.1136 -90.8448 29.3066 -6.3362 179.1024 -128.9429 56.4957 109.5109 -65.0506 63.669 -57.7637 -177.6121 179.5295 58.0968 -61.7516 -59.2779 179.2894 59.441 1.3166 176.2113 -176.5957 -1.7009 2.8536 -178.0295 -179.5133 -0.3963 -2.3169 177.0581 -176.3547 3.0203 -179.7876 0.2088 1.0983 -178.9053 -2.5816 177.087 178.0472 -2.2842 179.9094 0.2841 -0.0867 -179.712 59.6883 -59.8967 179.8879 -120.3154 120.0997 -0.1158 61.2377 -60.5861 -179.6474 -118.7911 119.3851 0.3238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 258 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 14531 LenP2D= 45966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.17D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00118 0.00170 0.00349 0.00532 0.00885 0.00935 0.00991 0.01134 0.01263 0.01291 0.01389 0.01538 0.01581 0.01787 0.02060 0.02109 0.02137 0.02184 0.02206 0.02323 0.03122 0.03501 0.03890 0.04074 0.04213 0.04408 0.04610 0.05349 0.05579 0.05697 0.06027 0.06059 0.06259 0.06884 0.06968 0.07059 0.07318 0.07415 0.08277 0.08334 0.09397 0.09906 0.10569 0.10741 0.11063 0.11193 0.12563 0.13471 0.14554 0.15434 0.15812 0.15934 0.15952 0.16005 0.16012 0.16073 0.16151 0.16284 0.16422 0.16661 0.17033 0.18937 0.19162 0.21828 0.22592 0.23408 0.23996 0.24085 0.24436 0.24791 0.24971 0.25052 0.25079 0.25189 0.25520 0.25943 0.27100 0.28474 0.29265 0.29535 0.30056 0.30488 0.30666 0.31415 0.31661 0.32041 0.32976 0.33408 0.33900 0.33938 0.34049 0.34144 0.34166 0.34184 0.34305 0.34323 0.34427 0.34460 0.34547 0.34602 0.34644 0.34811 0.35185 0.35637 0.35883 0.36203 0.36459 0.36789 0.37994 0.42080 0.44419 0.45390 0.45645 0.46022 0.48126 0.50802 0.51145 0.51800 0.55666 0.84108 0.92256 0.92715 RFO step: Lambda=-4.77569515D-08. 1 2 0.00071748 0.00000091 0.00000040 0.00000025 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.76719 2.77874 2.82850 2.63768 2.43157 2.43522 2.36538 2.87315 2.87837 1.96073 2.85039 2.80198 2.59931 2.58435 1.92080 1.93924 2.88809 2.87402 2.06577 2.96136 2.89586 2.06758 2.08074 2.09009 2.89056 2.88772 2.09406 2.63146 2.84486 2.69980 2.07882 2.08468 2.74594 2.89645 2.09380 2.09044 2.07978 2.64426 2.86042 2.09517 2.08228 2.09523 2.86447 2.07951 2.08910 2.08125 2.02957 2.02865 1.93484 1.94313 1.99646 1.91842 2.26243 2.13848 2.02654 2.11779 1.95125 2.11040 1.89554 2.06827 2.15523 1.95625 1.94269 1.87169 1.78867 1.81408 2.08579 1.95161 2.09664 1.90702 2.12900 2.08690 1.78991 1.91895 1.94976 1.97923 1.93715 1.88872 1.78178 2.01044 1.88066 1.99999 1.89313 1.89099 1.94840 2.16348 2.17130 1.91196 2.26392 2.09982 1.84970 1.90410 1.89824 1.96732 1.92220 1.91992 2.08567 2.16873 2.02877 2.19716 2.06407 2.02156 1.95643 1.93536 1.83370 1.91538 1.91032 1.91073 2.08106 2.07731 2.12482 1.95409 2.16631 2.16257 1.95525 1.90647 1.95562 1.88062 1.88092 1.88206 2.15411 1.93301 2.19592 1.94160 1.90611 1.91122 1.89560 1.92713 1.88100 0.88484 -1.10692 2.86509 1.04733 -1.10003 3.12048 -2.89013 -0.76746 1.32683 -0.02881 3.09540 2.74291 0.17740 -2.74435 -0.16333 -1.79150 0.29308 2.47612 1.77973 -2.41888 -0.23584 -0.28861 -2.39889 1.78706 2.31958 0.20930 -1.88794 0.07747 -3.06796 -2.54910 0.58866 3.12618 0.00604 0.01360 -3.10653 3.05031 0.95628 -1.03564 1.92585 -0.16818 -2.16010 -0.65201 -2.74604 1.54522 0.00603 -2.55209 2.54958 -0.00854 -1.78963 0.38894 2.50170 0.28482 2.46338 -1.70704 2.26318 -1.84144 0.27131 -0.96251 1.10577 -3.04700 0.16178 2.23006 -1.92271 2.73616 -1.47874 0.65168 -0.25755 3.01753 -2.44304 0.83204 1.72509 -1.28301 1.23031 -0.85125 -3.00261 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0.00011 0.00012 0.00016 -0.00007 -0.00011 -0.00008 -0.00007 -0.00011 -0.00008 -0.00004 -0.00008 -0.00005 -0.00004 -0.00025 -0.00004 -0.00024 -0.00008 -0.00028 0.00032 0.00024 0.00029 0.00033 0.00024 0.00030 0.00032 0.00024 0.00029 -0.00002 0.00017 -0.00002 0.00016 -0.00015 -0.00012 -0.00015 -0.00011 0.00009 0.00010 -0.00013 -0.00012 0.00006 -0.00001 0.00002 -0.00005 0.00009 0.00005 0.00008 0.00004 -0.00004 0.00001 0.00003 0.00008 -0.00001 0.00002 0.00002 -0.00008 -0.00005 -0.00005 -0.00082 -0.00092 -0.00077 -0.00108 -0.00118 -0.00103 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00006 0.00000 0.00001 -0.00010 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00003 -0.00003 0.00000 0.00000 -0.00007 -0.00015 -0.00010 -0.00005 -0.00012 -0.00007 -0.00004 -0.00012 -0.00007 0.00004 0.00006 0.00008 0.00004 0.00007 0.00009 0.00004 0.00006 0.00008 0.00006 0.00009 0.00009 0.00012 0.00009 0.00012 0.00022 0.00013 0.00010 0.00018 0.00009 0.00005 0.00017 0.00008 0.00005 -0.00005 -0.00008 0.00000 -0.00003 0.00008 0.00008 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00005 -0.00001 0.00002 -0.00003 -0.00011 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00201 -0.00207 -0.00155 -0.00254 -0.00260 -0.00209 2.76719 2.77876 2.82848 2.63767 2.43157 2.43524 2.36537 2.87315 2.87836 1.96073 2.85038 2.80196 2.59930 2.58435 1.92080 1.93925 2.88809 2.87402 2.06578 2.96139 2.89586 2.06758 2.08074 2.09009 2.89055 2.88770 2.09406 2.63146 2.84486 2.69979 2.07880 2.08469 2.74593 2.89642 2.09379 2.09044 2.07977 2.64426 2.86041 2.09516 2.08229 2.09522 2.86446 2.07944 2.08916 2.08125 2.02959 2.02854 1.93483 1.94313 1.99645 1.91843 2.26243 2.13848 2.02654 2.11779 1.95123 2.11039 1.89553 2.06831 2.15522 1.95626 1.94266 1.87170 1.78868 1.81408 2.08578 1.95162 2.09662 1.90702 2.12899 2.08690 1.78991 1.91895 1.94972 1.97927 1.93713 1.88872 1.78178 2.01045 1.88068 1.99993 1.89314 1.89101 1.94839 2.16349 2.17129 1.91197 2.26391 2.09982 1.84967 1.90419 1.89816 1.96731 1.92218 1.91997 2.08568 2.16872 2.02878 2.19719 2.06403 2.02158 1.95643 1.93535 1.83371 1.91538 1.91032 1.91074 2.08106 2.07729 2.12484 1.95405 2.16637 2.16256 1.95525 1.90647 1.95563 1.88061 1.88093 1.88206 2.15410 1.93311 2.19583 1.94179 1.90592 1.91120 1.89565 1.92740 1.88067 0.88503 -1.10675 2.86528 1.04714 -1.10021 3.12030 -2.88818 -0.76549 1.32886 -0.02906 3.09463 2.74290 0.17737 -2.74437 -0.16335 -1.79146 0.29310 2.47614 1.77977 -2.41885 -0.23582 -0.28865 -2.39897 1.78699 2.31954 0.20922 -1.88801 0.07749 -3.06799 -2.54907 0.58863 3.12609 0.00590 0.01364 -3.10655 3.05032 0.95627 -1.03565 1.92587 -0.16818 -2.16010 -0.65200 -2.74605 1.54522 0.00600 -2.55212 2.54958 -0.00854 -1.78970 0.38879 2.50160 0.28477 2.46326 -1.70711 2.26314 -1.84156 0.27125 -0.96248 1.10583 -3.04692 0.16182 2.23012 -1.92262 2.73620 -1.47868 0.65175 -0.25749 3.01762 -2.44295 0.83216 1.72518 -1.28289 1.23053 -0.85112 -3.00251 -2.99288 1.20867 -0.94273 -0.87665 -2.95830 1.17349 0.12382 -3.13667 -3.01387 0.00883 -0.02436 3.11316 3.11285 -0.03281 -0.08290 3.02792 -3.07866 0.03215 -3.13432 0.00903 0.01156 -3.12827 -0.06088 3.05936 3.10902 -0.05392 -3.13464 0.03087 0.00514 -3.11253 2.06805 -0.01425 -2.09859 -1.07174 3.12915 1.04481 0.39644 -1.69579 2.53193 -2.76358 1.42737 -0.62809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.004494 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.329156e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 16 16 17 18 19 19 19 20 20 22 22 22 23 24 24 24 10 19 16 23 17 18 23 9 11 27 10 12 14 21 39 40 10 11 25 13 12 26 28 29 15 16 30 15 17 18 31 32 20 21 33 34 35 21 22 36 37 38 24 41 42 43 1.4643 1.4704 1.4968 1.3958 1.2867 1.2887 1.2517 1.5204 1.5232 1.0376 1.5084 1.4827 1.3755 1.3676 1.0164 1.0262 1.5283 1.5209 1.0932 1.5671 1.5324 1.0941 1.1011 1.106 1.5296 1.5281 1.1081 1.3925 1.5054 1.4287 1.1001 1.1032 1.4531 1.5327 1.108 1.1062 1.1006 1.3993 1.5137 1.1087 1.1019 1.1087 1.5158 1.1004 1.1055 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 16 9 11 10 10 12 21 21 39 6 6 10 10 11 1 1 1 7 7 9 6 6 9 9 12 7 7 7 11 11 28 10 10 10 15 15 16 7 7 15 13 13 14 2 2 2 13 13 31 3 3 14 4 4 15 1 1 1 33 33 34 17 17 21 8 8 18 20 20 20 36 36 37 2 2 5 23 23 23 41 41 42 1 2 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 19 23 27 27 12 14 14 39 40 40 10 25 11 25 25 7 9 13 9 13 13 12 26 12 26 26 11 28 29 28 29 29 15 16 30 16 30 30 15 17 17 14 18 18 13 31 32 31 32 32 14 20 20 15 21 21 33 34 35 34 35 35 21 22 22 18 20 20 36 37 38 37 38 38 5 24 24 41 42 43 42 43 43 116.286 116.2329 110.8584 111.333 114.3887 109.9173 129.6279 122.526 116.1121 121.3405 111.7986 120.9169 108.6065 118.5034 123.4853 112.0846 111.3078 107.2397 102.4832 103.9393 119.5068 111.8189 120.1284 109.2642 121.9826 119.5704 102.5544 109.9474 111.7128 113.4016 110.9903 108.2158 102.0885 115.1898 107.7539 114.5911 108.4681 108.3458 111.6349 123.9582 124.4065 109.5471 129.713 120.311 105.9798 109.0967 108.7611 112.7193 110.1341 110.0032 119.5002 124.2592 116.2402 125.8882 118.2625 115.8268 112.0953 110.888 105.0635 109.7429 109.4535 109.4766 119.2357 119.0212 121.743 111.9613 124.1204 123.906 112.0278 109.2329 112.049 107.7517 107.7685 107.8344 123.4215 110.753 125.8172 111.2456 109.2121 109.5046 108.6099 110.4164 107.7735 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 19 19 19 10 10 10 23 23 23 16 16 27 27 27 27 12 12 12 14 14 14 10 10 10 14 14 14 10 10 12 12 39 39 40 40 6 6 6 11 11 11 25 25 25 10 10 25 25 1 1 1 7 7 7 9 9 9 6 6 6 9 9 9 26 26 26 10 10 16 16 30 30 10 10 10 15 15 15 30 30 30 7 7 17 17 7 7 15 15 13 13 14 14 3 3 14 14 4 4 15 15 17 17 22 22 17 17 17 21 21 21 2 2 2 5 5 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 10 10 10 19 19 19 16 16 16 23 23 9 9 11 11 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 7 9 13 33 34 35 13 31 32 5 24 10 25 12 26 1 9 13 1 9 13 11 28 29 11 28 29 15 17 15 17 18 20 18 20 1 7 13 1 7 13 1 7 13 12 26 12 26 15 16 30 15 16 30 15 16 30 7 28 29 7 28 29 7 28 29 14 18 14 18 14 18 2 31 32 2 31 32 2 31 32 13 18 13 18 3 20 3 20 4 21 4 21 21 22 21 22 8 20 8 20 8 18 8 18 36 37 38 36 37 38 41 42 43 41 42 50.6976 -63.422 164.1573 60.0073 -63.0273 178.7901 -165.5921 -43.9723 76.0215 -1.6504 177.3532 157.1572 10.1642 -157.2394 -9.3583 -102.6453 16.7921 141.8713 101.971 -138.5916 -13.5124 -16.5359 -137.4461 102.3907 132.9023 11.9921 -108.1712 4.4387 -175.7812 -146.0524 33.7277 179.1168 0.3462 0.7792 -177.9913 174.7697 54.7906 -59.3381 110.3429 -9.6362 -123.7648 -37.3575 -157.3366 88.5347 0.3455 -146.2241 146.0804 -0.4892 -102.538 22.2845 143.3367 16.319 141.1415 -97.8063 129.6705 -105.507 15.5452 -55.148 63.3557 -174.5804 9.2692 127.773 -110.1631 156.7706 -84.7256 37.3383 -14.7567 172.8915 -139.9756 47.6726 98.8405 -73.5113 70.4915 -48.773 -172.0366 -171.4893 69.2463 -54.0174 -50.2383 -169.5027 67.2336 7.0972 -179.7136 -172.6817 0.5075 -1.4004 178.3661 178.3518 -1.8816 -4.7484 173.4881 -176.395 1.8415 -179.5829 0.5166 0.6629 -179.2376 -3.4858 175.2879 178.1363 -3.0901 -179.6045 1.7694 0.2933 -178.3328 118.4967 -0.8109 -120.2349 -61.4012 179.2912 59.8671 22.8294 -97.0429 145.1581 -158.1961 81.9315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1882999999998 AuxInfo=1/0/N:22,24,19,12,16,20,23,13,11,15,21,14,17,18,9,10,8,6,7,5,3,4,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1/rA:43OOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s6s9;s7s11;s10;s7;s13s14;s2s13;s3s14;s4s15;s1;s17;s8s18s20;s20;s2s5;s23;s9;s11;s6;s12;s12;s13;s16;s16;s19;s19;s19;s22;s22;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891454 0.000000 5.045656 6.907791 0.000000 5.260499 4.392121 5.347082 0.000000 4.501607 2.310327 8.339219 5.119383 0.000000 3.755570 4.632207 5.113829 5.627795 6.913130 0.000000 2.376577 4.347202 2.904162 4.591129 6.138555 2.889916 0.000000 6.946072 6.872573 4.804197 2.705009 7.497137 7.131459 5.588021 0.000000 2.381408 3.602143 5.117384 5.463293 5.832311 1.459847 2.353438 7.180961 0.000000 1.421903 2.989025 4.342005 4.456170 4.971581 2.584717 1.481533 6.119254 1.498156 0.000000 3.269666 5.042728 4.536834 6.227338 7.219083 1.456747 2.334260 7.475039 1.492937 2.412902 0.000000 3.253669 5.423547 3.105642 5.834968 7.385611 2.557217 1.461876 6.628535 2.443848 2.443906 1.502499 0.000000 2.491188 2.388899 4.697848 3.014207 4.221579 3.249921 2.400946 5.068014 2.596137 1.565025 3.642254 3.613612 0.000000 3.276470 4.611532 2.353259 3.549883 6.152983 3.680015 1.377531 4.221344 3.408130 2.343338 3.499483 2.541811 2.351546 0.000000 3.346355 3.756777 3.562951 2.346990 5.185666 3.878318 2.247991 3.734472 3.545201 2.393593 4.105578 3.548060 1.515428 1.332818 0.000000 2.747887 1.415559 5.825515 3.176788 2.722089 4.568399 3.616806 5.521466 3.660286 2.587880 4.904716 4.915649 1.526160 3.530618 2.541795 0.000000 4.584540 6.022210 1.226305 4.121092 7.389495 4.752477 2.523852 3.784969 4.708122 3.761829 4.461242 3.212705 3.759466 1.465336 2.456780 4.846064 0.000000 4.708120 4.565777 4.120912 1.227236 5.570107 5.069665 3.636356 2.404732 4.920440 3.834221 5.462727 4.856032 2.666971 2.444034 1.465044 3.245471 2.894703 0.000000 1.420945 4.139880 5.303957 6.568436 5.701866 4.018214 2.843059 8.034013 2.693969 2.350090 3.087670 3.124897 3.762098 4.044814 4.472276 4.163717 5.162468 5.892993 0.000000 5.667151 6.570371 2.387907 3.589830 7.663002 5.805345 3.828096 2.421687 5.846097 4.827941 5.769190 4.641746 4.367260 2.519788 2.860752 5.253874 1.500106 2.476808 6.447196 0.000000 5.722560 6.006160 3.599669 2.387326 6.914093 5.938851 4.234041 1.368084 5.936704 4.863816 6.167083 5.274521 3.984311 2.861514 2.534338 4.651493 2.488636 1.502734 6.741082 1.350661 0.000000 6.983427 8.061060 2.782098 4.912215 9.077119 7.017875 5.041588 3.008873 7.154838 6.197978 6.872375 5.619243 5.858398 3.855250 4.359472 6.735184 2.520963 3.901132 7.618795 1.505826 2.528740 0.000000 3.860925 1.370120 8.058711 5.163951 1.223726 5.966638 5.584985 7.670824 4.886549 4.259182 6.331423 6.697534 3.665073 5.799400 4.895875 2.362917 7.156726 5.515789 5.011450 7.602240 6.942084 9.070896 0.000000 4.592410 2.352877 9.172714 6.483200 2.407732 6.370906 6.495812 9.056794 5.306083 5.056805 6.773315 7.405381 4.723581 6.923122 6.108317 3.669131 8.342432 6.837059 5.477492 8.904690 8.292052 10.388794 1.498660 0.000000 2.602717 3.413943 6.154500 6.101467 5.627817 2.150355 3.326377 8.045456 1.078210 2.209810 2.274481 3.406378 3.168991 4.387393 4.371754 3.881576 5.735903 5.710555 2.791622 6.843970 6.843558 8.185938 4.557421 4.686474 0.000000 3.915047 5.801051 5.269960 7.300618 7.971481 2.181097 3.277531 8.521262 2.251541 3.329675 1.077485 2.205713 4.649978 4.504755 5.170561 5.821250 5.367459 6.536891 3.369244 6.729827 7.205056 7.746488 7.024987 7.296006 2.653444 0.000000 4.426335 5.079417 6.073194 6.438351 7.389710 1.019333 3.863111 8.044331 2.046382 3.412459 2.043085 3.388233 4.061880 4.698026 4.833318 5.250964 5.757566 5.981885 4.552777 6.793472 6.892835 7.986160 6.346750 6.528160 2.274915 2.315596 0.000000 4.258608 6.196240 2.704053 5.927522 8.168355 2.856114 2.130561 6.376562 3.224081 3.278776 2.140036 1.095646 4.151511 2.707255 3.789276 5.571384 2.961457 4.890208 4.217888 4.308360 5.070275 5.114745 7.510822 8.270308 4.234463 2.752481 3.661051 0.000000 3.468470 6.018463 3.289656 6.669124 7.853495 3.478428 2.117725 7.320958 3.147482 3.082501 2.159507 1.093536 4.410636 3.221415 4.332945 5.551027 3.689155 5.643656 2.938730 5.185250 5.957081 6.010931 7.204266 7.875691 3.944299 2.439198 4.187837 1.774162 0.000000 3.298685 2.630192 5.264532 3.114452 4.623286 2.875902 3.039996 5.317909 2.613591 2.194859 3.696074 3.972175 1.097996 2.999284 2.135886 2.153378 4.320153 2.994397 4.453383 4.826336 4.342237 6.302588 3.928851 4.796220 3.103798 4.681325 3.551453 4.367152 4.908023 0.000000 2.563039 2.069128 5.674691 3.603112 2.679348 5.196137 3.662001 5.610463 4.133845 2.837595 5.250070 5.036084 2.178880 3.572112 2.802457 1.097311 4.771946 3.503711 3.929690 5.209250 4.722993 6.616343 2.640156 4.018411 4.384871 6.128580 5.942564 5.759103 5.490385 3.076259 0.000000 3.832209 2.046734 6.293903 2.537892 2.688080 5.246912 4.407537 5.075280 4.542542 3.532133 5.759698 5.734310 2.164953 4.029543 2.814377 1.095737 5.196356 3.000655 5.250967 5.299609 4.444542 6.762023 2.629694 3.998975 4.788034 6.722170 5.914062 6.259474 6.444471 2.486918 1.774714 0.000000 2.123051 4.396743 5.903954 7.116880 6.165155 3.649610 3.330145 8.705538 2.404091 2.698455 2.739316 3.256334 4.159621 4.639350 5.039102 4.669166 5.797240 6.491941 1.092385 7.119273 7.402207 8.305603 5.303237 5.513354 2.223469 2.754386 3.963074 4.323699 3.132447 4.618991 4.646110 5.749285 0.000000 2.096431 4.977520 4.577035 6.746294 6.498288 4.238153 2.585514 7.856930 3.141994 2.704013 3.064627 2.655940 4.149304 3.780957 4.507908 4.745315 4.651336 5.905744 1.091328 6.027160 6.527059 7.051368 5.905986 6.497559 3.516791 3.315751 4.871090 3.689098 2.165812 4.898810 4.425627 5.787693 1.815554 0.000000 2.019566 4.438994 6.105085 7.214885 5.632809 5.064139 3.814862 8.714103 3.690190 3.268625 4.159964 4.172171 4.510110 4.904429 5.251399 4.587696 5.977023 6.605489 1.096190 7.205818 7.464840 8.351075 5.041872 5.415269 3.593455 4.338441 5.536737 5.256636 3.853879 5.265715 4.173019 5.667379 1.737762 1.737030 0.000000 7.035827 8.373333 2.747760 5.558990 9.279825 7.494040 5.217181 3.757490 7.478015 6.438475 7.151213 5.782284 6.262613 4.151966 4.802771 7.046774 2.780648 4.508069 7.558865 2.146019 3.235102 1.095371 9.327893 10.659813 8.492160 7.968380 8.483077 5.372271 5.983458 6.853062 6.763774 7.163347 8.325722 6.897405 8.195873 0.000000 7.365888 8.567669 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5.198890 7.552302 8.280094 4.336327 2.836971 3.676330 0.000000 3.615442 6.193603 3.204076 6.823198 7.804901 3.492411 2.152963 7.275367 3.171188 3.142122 2.187667 1.106029 4.472034 3.244338 4.412650 5.670322 3.687018 5.673894 3.109216 5.137423 5.913762 6.053309 7.272714 7.975499 3.981160 2.550115 4.274134 1.788031 0.000000 3.302783 2.545611 5.228485 3.393450 4.667708 2.746684 2.970178 5.384796 2.691033 2.177783 3.724320 3.963702 1.108127 2.959224 2.154430 2.151521 4.315879 3.075781 4.604166 4.864731 4.380547 6.340051 3.929890 4.773507 3.244083 4.725118 3.388701 4.351905 4.903589 0.000000 2.364034 2.127875 6.096509 3.712352 2.542802 5.072012 3.855204 5.782585 4.056962 2.829854 5.285202 5.198998 2.200850 3.841197 2.944409 1.100062 5.148967 3.616928 3.697221 5.566409 4.938192 7.016309 2.625605 4.050921 4.229011 6.192228 5.787127 5.951903 5.644668 3.087531 0.000000 3.761248 2.125897 6.463715 2.532797 2.943742 5.166979 4.469713 5.071976 4.606794 3.552827 5.841647 5.828697 2.170864 4.097208 2.790767 1.103166 5.324239 2.959203 5.210359 5.424260 4.467612 6.879460 2.849670 4.207818 4.868992 6.834451 5.799703 6.349305 6.532023 2.535410 1.804815 0.000000 2.148378 4.800262 5.646507 7.183125 5.938549 4.092908 3.278233 8.457807 2.743981 2.803548 3.038910 3.281433 4.275319 4.521766 4.995656 4.764103 5.613110 6.371570 1.107991 6.877959 7.166004 8.093842 5.437588 5.913960 2.722236 3.228310 4.627835 4.375252 2.991821 4.877664 4.466684 5.849013 0.000000 2.132099 5.247516 4.386644 6.455263 6.206051 4.626549 2.636920 7.285937 3.498784 2.806754 3.574382 2.975264 4.090291 3.575227 4.260998 4.673000 4.388227 5.495247 1.106215 5.594506 6.015566 6.691099 5.969300 6.820721 3.936167 4.060497 5.437539 3.941239 2.503060 4.939920 4.196525 5.629601 1.810918 0.000000 2.052958 4.760097 6.072505 6.942079 5.203140 5.412656 3.926698 8.219987 3.980841 3.380379 4.564314 4.446793 4.477576 4.814738 5.060772 4.502983 5.863697 6.246409 1.100570 6.916049 7.050853 8.123205 5.083413 5.812242 3.956879 4.953953 6.065410 5.502964 4.121176 5.352383 3.816272 5.516980 1.803090 1.801895 0.000000 7.373984 8.705545 3.678326 5.232976 9.633128 7.904501 5.754360 3.004670 8.023641 6.858546 7.828879 6.477504 6.496820 4.555898 4.977752 7.288558 3.295041 4.366674 7.807748 2.186162 2.899540 1.108714 9.712504 11.064705 9.027351 8.732081 8.885041 6.083643 6.727581 7.000631 7.251808 7.186264 8.573556 7.045427 8.382401 0.000000 7.096125 8.717617 2.432244 5.834537 9.985044 7.022669 5.066988 4.039337 7.319574 6.402612 6.819394 5.415138 6.345066 4.088308 4.924201 7.435992 2.591886 4.733947 7.358567 2.145746 3.435287 1.101898 9.863577 11.085505 8.383461 7.609970 7.962803 4.820274 5.630017 6.742634 7.490699 7.532777 7.942934 6.519833 8.093576 1.785607 0.000000 7.744376 8.753426 3.691655 5.178715 10.015842 7.403104 5.781929 2.988907 7.854668 6.909537 7.557846 6.338244 6.454533 4.570395 4.976880 7.453595 3.305755 4.344951 8.302870 2.186452 2.890026 1.108749 9.905554 11.149505 8.906461 8.450367 8.290937 5.716778 6.801265 6.681135 7.674017 7.301812 8.917279 7.619217 9.043803 1.791328 1.786575 0.000000 7.556526 7.939109 5.096548 3.668073 8.771802 7.923083 6.226431 1.016446 8.122456 6.920785 8.294877 7.250519 6.013621 4.851963 4.576924 6.547859 4.150605 3.373153 8.411648 2.715794 2.097207 2.675521 8.884841 10.246648 9.041101 9.328003 8.823041 6.937043 7.805196 6.319904 6.730620 6.083621 9.203146 7.931574 8.966356 2.526714 3.775108 2.513481 0.000000 6.853857 6.639949 5.690791 2.165002 7.345629 7.394893 5.948185 1.026203 7.485651 6.259254 7.967230 7.174348 5.059437 4.633698 3.863987 5.308332 4.499355 2.444205 7.940525 3.332588 2.039299 3.989694 7.488390 8.842408 8.276151 9.051394 8.236981 7.051910 7.847606 5.310811 5.589944 4.646398 8.740422 7.685892 8.432264 3.996536 5.054521 3.965133 1.780818 0.000000 5.013687 2.468188 9.287543 6.701455 3.319971 5.536817 6.497344 9.241874 4.815222 5.021595 6.280468 7.219475 4.676990 6.994668 6.160732 3.956947 8.485019 6.939699 6.077929 9.092023 8.440987 10.603282 2.171984 1.100431 4.124387 6.769568 5.452030 7.977971 7.850289 4.427629 4.467348 4.359462 6.033381 7.036273 6.239627 11.111281 11.014804 11.021975 10.250504 8.865723 0.000000 4.659907 2.960460 9.521105 7.396555 2.940339 6.188075 6.670266 9.836157 5.086242 5.169854 6.530902 7.384530 5.165188 7.314649 6.617792 4.284363 8.809542 7.510721 5.451495 9.519834 8.966688 11.021861 2.150039 1.105503 4.267614 6.925703 6.218572 8.304656 7.786593 5.272540 4.355969 4.900936 5.424916 6.509554 5.323207 11.429589 11.365632 11.594126 10.831280 9.524283 1.791515 0.000000 5.789816 3.265132 10.356925 7.242468 2.691426 7.128443 7.625368 9.839961 6.232748 6.138734 7.739698 8.516660 5.680592 8.007831 7.051546 4.546866 9.476668 7.657473 6.822110 9.956788 9.176779 11.460441 2.150685 1.101351 5.562096 8.264324 7.159418 9.338404 9.050220 5.662248 4.767830 4.771558 6.948185 7.807279 6.710790 11.821675 11.953552 11.931253 10.853141 9.354268 1.808171 1.782816 0.000000 0.3417797 0.1819919 0.1349926 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= 269 269 270 270 270 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 85639 LenC2= 14467 LenP2D= 45599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.27D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1159.47572957567 -1159.61586594815 -0.140136372481 -1159.71115874298 -0.095292794825 -1159.12491875605 0.586239986925 -1159.87709186408 -0.752173108029 -1159.91383167853 -0.036739814454 -1159.92533780823 -0.011506129697 -1159.93068793949 -0.005350131255 -1159.93095351684 -0.000265577350 -1159.93098535700 -0.000031840163 -1159.93099103691 -0.000005679913 -1159.93108526001 -0.000094223099 -1159.93108552655 -0.000000266541 -1159.93108560324 -0.000000076687 -1159.93108577325 -0.000000170016 -1159.93108596064 -0.000000187383 -1159.93108597207 -0.000000011437 -1159.93108597233 -0.000000000251 -1159.93108597247 -0.000000000142 -1159.93108597244 0.000000000028 -1159.93108597 20 1.156537807578e+03 -7.118820800751e+03 2.598967592685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.27123465e-02 -1.68160095e+00 -7.31939283e-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 8 8 8 8 8 7 7 7 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 0.011286272 0.023011158 0.001103910 0.021291950 -0.015780645 -0.013355247 -0.031069500 -0.060803062 0.025648537 0.025547129 0.064619157 -0.031768084 -0.016347942 0.032829385 0.023622411 -0.035587120 0.027827915 -0.032674220 -0.009138789 -0.005347121 0.002323694 -0.005249204 0.002247291 0.000677786 0.029616495 -0.006063055 0.008375908 -0.012251531 0.020974440 -0.024625679 0.009313982 -0.035924559 0.019904966 -0.017851860 -0.003828665 -0.006783061 0.001632746 0.003936274 0.008628782 -0.005428853 -0.030504003 0.005001345 0.009362438 0.051229263 -0.012935753 -0.032861033 0.009208993 0.006817611 0.003959348 0.066334646 -0.021578747 -0.002415419 -0.060079027 0.028047500 0.019414207 -0.014013544 0.034281969 -0.012291898 -0.042108688 0.015992505 0.012697593 0.019553489 -0.009657926 0.002004755 0.002291769 -0.001331571 0.025623218 -0.019965765 -0.014730636 0.006771705 0.002453445 0.001341130 0.012276008 -0.001672522 0.006229633 0.004690958 -0.012182514 0.001148470 0.004072961 -0.001643122 -0.011997298 -0.007305290 0.002053043 0.001307502 -0.000019745 -0.007082889 0.003081275 0.003642753 -0.001466115 -0.005030585 -0.000924101 -0.000619404 0.004672545 -0.005730215 0.005152171 -0.001356767 -0.001350122 -0.005399090 -0.007262716 -0.009200812 -0.005465047 -0.001816441 0.003402244 0.003413399 0.005093644 -0.002347583 -0.004234237 0.004926209 -0.003537913 -0.005911039 -0.000312075 -0.003454005 0.007361235 -0.001669233 -0.004446637 0.001373434 0.000505843 0.006806841 0.003510096 -0.002932633 0.001414219 -0.004540898 -0.006745908 0.001462279 -0.007755509 -0.001934175 0.002519468 0.003009916 0.001765576 0.066334646 0.018463028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1159.98184841372 -1159.98201416354 -0.000165749817 -1159.98218567724 -0.000171513700 -1159.98216434957 0.000021327668 -1159.98218675006 -0.000022400489 -1159.98218690873 -0.000000158674 -1159.98218745977 -0.000000551033 -1159.98218761801 -0.000000158241 -1159.98218762295 -0.000000004946 -1159.98218762371 -0.000000000754 -1159.98218762373 -0.000000000025 -1159.98218762373 0.000000000001 -1159.98218762 12 1.154672405179e+03 -7.056057651642e+03 2.568972008510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.794383 -18.778045 -18.747703 -18.747655 -18.744510 -14.049578 -14.032632 -14.021162 -10.019521 -10.008488 -9.983940 -9.983463 -9.968854 -9.966245 -9.961335 -9.955302 -9.952825 -9.946427 -9.939144 -9.923463 -9.911620 -9.909753 -9.902533 -9.891383 -0.994552 -0.964971 -0.939174 -0.934013 -0.917621 -0.914611 -0.877822 -0.860228 -0.767582 -0.736814 -0.709108 -0.689382 -0.677270 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2.368645 2.687462 2.513711 2.520922 2.574700 2.580739 2.651777 2.626774 2.687788 2.832373 2.802284 2.724566 2.814023 2.779429 2.551496 2.755982 2.831184 2.904301 2.909488 2.753127 2.854711 2.864973 2.873636 2.963515 2.937438 2.805574 2.839266 2.778300 2.582386 2.690239 2.707114 2.565541 2.727413 2.763143 2.958971 2.733016 2.699009 2.860121 2.869114 2.773744 2.835447 2.783791 2.833668 2.840296 2.836603 2.813074 2.924027 2.853094 2.945431 3.042476 2.841783 3.233431 2.964198 3.603244 3.403311 3.503897 3.487163 4.210337 5.038245 5.103129 5.234774 5.153093 5.346090 57.416243 57.405690 57.419362 57.398225 57.405081 57.406449 57.396726 57.402367 57.404448 57.387171 57.393706 57.385436 57.393723 57.399466 57.396099 57.389556 80.073393 80.071629 80.071575 105.850217 105.843806 105.844304 105.841071 105.840380 1.154672405179D+03 PT23194.300S Tue May 2 17:42:02 2017 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 O O O O O N N N 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 -0.222960 -0.220611 -0.180134 -0.199718 -0.228211 -0.336561 -0.205197 -0.650593 -0.397535 0.341786 -0.225300 -0.424845 -0.259049 0.107544 0.179492 -0.342067 -0.043081 -0.225193 -0.570829 0.243666 0.185469 -0.783515 0.279102 -0.772669 0.306148 0.275037 0.275521 0.259124 0.236071 0.295485 0.252612 0.277265 0.219493 0.234394 0.239799 0.253925 0.251680 0.187244 0.309017 0.349538 0.242499 0.242279 0.243877 0.00000 -14.04958 -14.03263 -14.02116 -10.01952 -10.00849 -9.98394 -9.98346 -9.96885 -9.96624 -9.96134 -9.95530 -9.95283 -9.94643 -9.93914 -9.92346 -9.91162 -9.90975 -9.90253 -9.89138 -0.99455 -0.96497 -0.93917 -0.93401 -0.91762 -0.91461 -0.87782 -0.86023 -0.76758 -0.73681 -0.70911 -0.68938 -0.67727 -0.65559 -0.62968 -0.62312 -0.61646 -0.58074 -0.57061 -0.54859 -0.53378 -0.51698 -0.50582 -0.49573 -0.49040 -0.47053 -0.45420 -0.44188 -0.43618 -0.43002 -0.42714 -0.41410 -0.40644 -0.40169 -0.39633 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.13238 0.85931 0.94171 0.93741 1.26823 1.11419 1.03003 0.42586 0.31773 0.24566 1.13242 0.85927 0.95291 0.89046 0.97973 1.22453 1.20891 0.16315 0.43540 0.42079 1.13254 0.85916 0.97304 0.87736 1.29197 1.08393 0.98362 0.40743 0.25898 0.37103 1.13253 0.85917 0.97060 0.88290 1.27977 1.07584 1.00686 0.42007 0.25992 0.37111 1.13254 0.85917 0.97674 0.85740 1.31029 1.02877 1.03603 0.44662 0.31868 0.28201 1.15990 0.83031 0.88077 0.90042 1.03892 1.00147 0.85683 0.29996 0.28563 0.10947 1.15924 0.83088 0.82026 0.77145 0.94754 0.96061 1.15161 0.09773 0.07782 0.41533 1.15907 0.83130 0.82024 0.76753 1.00264 0.99128 1.15032 0.21288 0.21309 0.49910 1.17430 0.81407 0.74418 0.58734 0.92914 0.87717 0.81204 0.22104 0.05867 0.10693 1.17457 0.81369 0.75439 0.50060 0.76643 0.92294 0.77686 -0.01766 0.00174 -0.03167 1.17434 0.81415 0.74683 0.55893 0.87732 0.89504 0.82922 0.04926 0.15528 0.11052 1.17432 0.81417 0.73976 0.62951 0.93875 0.77516 0.92586 0.11108 0.08195 0.18939 1.17425 0.81391 0.72310 0.61516 0.86979 0.83988 0.94144 0.02493 0.01693 0.18987 1.17443 0.81365 0.76875 0.39661 0.91373 0.88839 0.75800 -0.04557 0.00217 0.15565 1.17422 0.81381 0.73833 0.44995 0.88179 0.90817 0.85126 -0.08328 -0.14419 0.22520 1.17440 0.81408 0.74577 0.66294 0.69267 0.94634 0.94913 0.01538 0.15959 0.17526 1.17452 0.81370 0.78082 0.36614 0.89075 0.88465 0.72931 0.19714 0.08482 0.19973 1.17450 0.81369 0.77650 0.39849 0.89464 0.87948 0.73633 0.22078 0.14531 0.19397 1.17434 0.81426 0.74569 0.69063 0.97026 0.79113 0.87417 0.20813 0.10928 0.15599 1.17424 0.81398 0.73792 0.42054 0.88872 0.88322 0.85579 -0.11250 -0.18834 0.24669 1.17447 0.81376 0.76551 0.42579 0.90296 0.87823 0.75771 0.00219 -0.11662 0.17182 1.17417 0.81433 0.71854 0.73778 0.86534 0.95692 0.91479 0.15174 0.31210 0.20325 1.17468 0.81406 0.81343 0.21241 0.85534 0.76740 0.80347 0.04525 0.11931 0.09173 1.17418 0.81434 0.72775 0.71202 0.88264 0.93406 0.92650 0.16919 0.21849 0.20393 0.51082 0.20233 0.51300 0.22292 0.50332 0.22692 0.50631 0.22106 0.51237 0.26317 0.50687 0.19736 0.50713 0.22485 0.50838 0.21931 0.51427 0.27676 0.51233 0.25552 0.51271 0.24835 0.50760 0.27099 0.50447 0.20898 0.50768 0.27261 0.49234 0.17432 0.47491 0.16585 0.50647 0.24978 0.50312 0.25388 0.50465 0.24859 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 O O O O O N N N 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 -0.272534 -0.267573 -0.239054 -0.258783 -0.248264 -0.363675 -0.232472 -0.647471 -0.324899 0.338101 -0.210891 -0.379954 -0.209279 0.174198 0.184760 -0.335550 -0.121581 -0.233686 -0.533883 0.279746 0.224185 -0.848954 0.302906 -0.763097 0.286847 0.264081 0.269756 0.272635 0.224466 0.295773 0.268023 0.272305 0.208970 0.232149 0.238942 0.221403 0.286553 0.219714 0.333338 0.359232 0.243754 0.243001 0.246763 0.00000 1.10085324e-01 -1.72611683e+00 -6.47784456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2798 -4.3874 -1.6465 4.6945 -124.8986 -130.5709 -140.4543 -33.7153 -8.8438 -0.5528 7.0760 1.4037 -8.4797 -33.7153 -8.8438 -0.5528 -24.3975 -50.8065 -1.0196 -30.5495 58.3233 -47.3150 5.9944 -22.8739 -22.2729 -24.2469 -5875.5241 -2958.8697 -742.9053 -464.4762 -97.3013 -318.7096 -9.3033 37.1314 -40.6378 -1549.4262 -1266.8892 -639.3562 -81.0180 -52.3320 -69.8401 0 -1159.9821876 6.565E-9 1.324E-5 5.2608435,1.0435884,-6.304432,-25.0664638,-6.5751736,-0.410966 C01 [X(C16H19N3O5)] 0.1100853 -1.7261168 -0.6477845 @ -0.000006035 0.000008378 0.000005573 -0.000025218 -0.000005122 -0.000011135 -0.000005393 -0.000007826 0.000002520 -0.000003102 0.000014882 -0.000002401 -0.000001663 -0.000030192 0.000009645 0.000003384 -0.000006790 0.000003271 -0.000011257 0.000002732 -0.000002556 0.000008250 -0.000000122 0.000001977 0.000003479 0.000007206 0.000006679 0.000000829 -0.000015175 -0.000009776 -0.000003053 0.000004657 0.000002904 0.000001597 0.000001310 -0.000001884 0.000012941 0.000001083 0.000002348 0.000000605 -0.000002424 0.000005480 0.000002650 0.000007916 -0.000003603 0.000030587 -0.000005375 0.000028751 -0.000001356 0.000020294 -0.000001269 -0.000006327 -0.000021571 0.000006484 0.000006153 -0.000008562 0.000000513 0.000002084 -0.000016450 0.000004783 0.000001836 0.000006224 -0.000006995 0.000002091 0.000005668 0.000002731 -0.000019174 0.000057136 -0.000049666 -0.000018368 0.000021707 -0.000070077 -0.000000171 -0.000006097 -0.000004304 0.000001562 0.000001856 -0.000001129 -0.000001002 0.000001569 0.000001207 -0.000000773 0.000001225 0.000002996 -0.000000032 0.000004015 0.000002306 0.000000365 -0.000003309 -0.000002465 -0.000011694 -0.000000397 -0.000003845 0.000002223 0.000003532 -0.000003046 -0.000001263 0.000002082 0.000000562 0.000001304 0.000002140 0.000000400 0.000000621 -0.000000320 -0.000001214 0.000001764 -0.000002213 -0.000000193 -0.000001300 -0.000001296 0.000001167 0.000001611 -0.000002156 0.000002377 0.000002698 0.000000007 -0.000001735 0.000001351 0.000002388 0.000000224 -0.000001083 -0.000018350 0.000027064 0.000024018 -0.000006967 0.000016150 0.000004258 -0.000017294 0.000039180 314.1882999999998 AuxInfo=1/0/N:22,24,19,12,16,20,23,13,11,15,21,14,17,18,9,10,8,6,7,5,3,4,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1/rA:43OOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s6s9;s7s11;s10;s7;s13s14;s2s13;s3s14;s4s15;s1;s17;s8s18s20;s20;s2s5;s23;s9;s11;s6;s12;s12;s13;s16;s16;s19;s19;s19;s22;s22;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000033508 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H19N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1882999999998 0 1 AuxInfo=1/0/N:22,24,19,12,16,20,23,13,11,15,21,14,17,18,9,10,8,6,7,5,3,4,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1/rA:43OOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s6s9;s7s11;s10;s7;s13s14;s2s13;s3s14;s4s15;s1;s17;s8s18s20;s20;s2s5;s23;s9;s11;s6;s12;s12;s13;s16;s16;s19;s19;s19;s22;s22;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25746.inp" -scrdir="/scratch/" chk=000033508-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033508 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 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 (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| 0.000099 0.000025 0.033593 0.005438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.528108e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.4310434557 278 652 278 88 88 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 43 43 43 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 0 314.1882999999998 AuxInfo=1/0/N:22,24,19,12,16,20,23,13,11,15,21,14,17,18,9,10,8,6,7,5,3,4,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1/rA:43OOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s6s9;s7s11;s10;s7;s13s14;s2s13;s3s14;s4s15;s1;s17;s8s18s20;s20;s2s5;s23;s9;s11;s6;s12;s12;s13;s16;s16;s19;s19;s19;s22;s22;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.118480 0.000000 5.111118 7.130086 0.000000 5.173634 4.496781 5.531367 0.000000 4.253986 2.332305 8.610055 5.373743 0.000000 3.818429 4.419607 4.963273 5.838681 6.653241 0.000000 2.465823 4.491608 2.907598 4.710294 6.169136 2.759647 0.000000 6.717103 6.937710 4.858220 2.658730 7.791426 7.163168 5.530997 0.000000 2.471125 3.566051 5.130543 5.763521 5.592082 1.520406 2.368009 7.300864 0.000000 1.464331 3.084777 4.382885 4.579240 4.856772 2.524505 1.508360 6.079293 1.528312 0.000000 3.433123 5.052856 4.497056 6.536996 7.050865 1.523169 2.352584 7.601518 1.520867 2.476292 0.000000 3.406212 5.543770 3.027338 6.057898 7.357480 2.530502 1.482745 6.660414 2.489822 2.514101 1.532424 0.000000 2.441353 2.415536 4.783385 3.165549 4.227915 3.177409 2.422752 5.075322 2.674078 1.567086 3.725745 3.689021 0.000000 3.260326 4.758220 2.414490 3.657110 6.296968 3.596178 1.375494 4.164726 3.480984 2.362353 3.573537 2.586910 2.388335 0.000000 3.238855 3.821421 3.702341 2.420799 5.280416 3.880463 2.289853 3.692356 3.676498 2.408211 4.259208 3.669759 1.529621 1.392509 0.000000 2.705436 1.496777 6.048905 3.239219 2.763155 4.454255 3.724061 5.556772 3.672449 2.613299 4.964766 5.031512 1.528113 3.656478 2.572989 0.000000 4.601370 6.226270 1.286731 4.246976 7.651662 4.690424 2.543949 3.746015 4.801812 3.815312 4.536524 3.238876 3.842122 1.505436 2.564085 5.037622 0.000000 4.515392 4.603560 4.247269 1.288665 5.743334 5.110769 3.630138 2.405698 5.058791 3.817666 5.619820 4.948640 2.678329 2.447101 1.428674 3.249362 2.964246 0.000000 1.470447 4.482488 5.210318 6.454444 5.406707 4.398277 2.924689 7.669508 3.036331 2.492708 3.497327 3.358852 3.798807 3.959916 4.355390 4.167094 5.042501 5.649574 0.000000 5.583376 6.753676 2.423269 3.716353 7.989002 5.777988 3.804934 2.444403 5.950603 4.845914 5.855116 4.651458 4.442215 2.512404 2.939087 5.426310 1.453089 2.588447 6.200829 0.000000 5.527810 6.092428 3.661071 2.424969 7.175597 5.934708 4.176827 1.367581 6.037115 4.826274 6.271550 5.298248 3.995209 2.805128 2.509650 4.714813 2.460809 1.532734 6.422225 1.399282 0.000000 6.967562 8.265954 2.923388 4.967536 9.439235 7.037085 5.093546 2.966823 7.306587 6.269537 7.020076 5.703932 5.952018 3.910149 4.452748 6.924550 2.556711 3.981875 7.428949 1.513671 2.545161 0.000000 3.886143 1.395802 8.317475 5.381100 1.251705 5.709579 5.683365 7.880921 4.716992 4.253989 6.225140 6.739561 3.702983 5.963788 5.002251 2.456734 7.409178 5.652972 5.096068 7.879968 7.144057 9.377563 0.000000 4.801987 2.396946 9.389631 6.696733 2.466800 6.079840 6.606657 9.236580 5.142047 5.107225 6.645520 7.444737 4.778341 7.076145 6.212658 3.787544 8.565084 6.959078 5.832532 9.142687 8.462654 10.653868 1.515810 0.000000 2.714357 3.372617 6.184358 6.413554 5.289966 2.283536 3.368712 8.177380 1.093161 2.263908 2.311400 3.468075 3.267799 4.474861 4.505187 3.886710 5.844435 5.854226 3.205440 6.962483 6.954797 8.347967 4.315151 4.463902 0.000000 4.181907 5.843755 5.246585 7.627604 7.796905 2.278186 3.356461 8.662705 2.296269 3.448430 1.094118 2.280405 4.762795 4.612315 5.348511 5.915594 5.466343 6.712057 3.955451 6.829448 7.325941 7.912121 6.924184 7.166997 2.703561 0.000000 4.570404 4.799738 5.924506 6.621708 7.071150 1.037573 3.779954 8.056025 2.124049 3.395337 2.132243 3.405233 3.980559 4.625391 4.823356 5.108038 5.695527 6.001605 5.099422 6.753731 6.871871 7.988266 6.013127 6.134543 2.457523 2.454853 0.000000 4.392776 6.280973 2.553442 6.182042 8.178847 2.858268 2.127175 6.449685 3.311813 3.348104 2.213824 1.101081 4.229660 2.744517 3.930636 5.684913 2.962796 5.023661 4.427160 4.321701 5.128141 5.198890 7.552303 8.280095 4.336327 2.836971 3.676330 0.000000 3.615442 6.193603 3.204077 6.823198 7.804902 3.492411 2.152963 7.275367 3.171188 3.142122 2.187667 1.106029 4.472035 3.244339 4.412650 5.670322 3.687018 5.673895 3.109216 5.137424 5.913763 6.053310 7.272714 7.975499 3.981160 2.550115 4.274135 1.788031 0.000000 3.302783 2.545611 5.228485 3.393449 4.667708 2.746684 2.970177 5.384795 2.691033 2.177783 3.724320 3.963702 1.108127 2.959224 2.154429 2.151521 4.315878 3.075781 4.604166 4.864730 4.380546 6.340050 3.929890 4.773507 3.244083 4.725118 3.388702 4.351905 4.903589 0.000000 2.364034 2.127875 6.096509 3.712352 2.542802 5.072012 3.855204 5.782586 4.056962 2.829854 5.285203 5.198998 2.200850 3.841197 2.944409 1.100062 5.148967 3.616928 3.697221 5.566410 4.938191 7.016309 2.625605 4.050921 4.229011 6.192229 5.787127 5.951904 5.644668 3.087531 0.000000 3.761248 2.125897 6.463715 2.532797 2.943742 5.166978 4.469713 5.071976 4.606793 3.552827 5.841647 5.828697 2.170863 4.097208 2.790767 1.103166 5.324239 2.959203 5.210360 5.424260 4.467612 6.879461 2.849670 4.207817 4.868991 6.834451 5.799703 6.349306 6.532023 2.535409 1.804816 0.000000 2.148379 4.800262 5.646507 7.183125 5.938550 4.092908 3.278233 8.457807 2.743982 2.803548 3.038911 3.281434 4.275320 4.521766 4.995656 4.764103 5.613110 6.371570 1.107990 6.877959 7.166004 8.093842 5.437589 5.913961 2.722237 3.228311 4.627836 4.375252 2.991821 4.877664 4.466684 5.849013 0.000000 2.132099 5.247515 4.386644 6.455263 6.206052 4.626548 2.636920 7.285937 3.498784 2.806753 3.574382 2.975264 4.090291 3.575227 4.260998 4.673000 4.388228 5.495248 1.106214 5.594507 6.015566 6.691100 5.969300 6.820721 3.936166 4.060497 5.437539 3.941239 2.503060 4.939920 4.196525 5.629601 1.810917 0.000000 2.052958 4.760097 6.072505 6.942079 5.203140 5.412656 3.926698 8.219986 3.980841 3.380379 4.564315 4.446793 4.477576 4.814738 5.060772 4.502983 5.863697 6.246409 1.100570 6.916049 7.050853 8.123205 5.083413 5.812242 3.956880 4.953954 6.065410 5.502964 4.121176 5.352383 3.816271 5.516980 1.803090 1.801895 0.000000 7.373984 8.705545 3.678325 5.232977 9.633129 7.904501 5.754360 3.004669 8.023641 6.858546 7.828879 6.477504 6.496821 4.555898 4.977752 7.288558 3.295041 4.366674 7.807748 2.186162 2.899541 1.108713 9.712504 11.064705 9.027351 8.732080 8.885041 6.083643 6.727581 7.000631 7.251809 7.186265 8.573556 7.045428 8.382401 0.000000 7.096125 8.717616 2.432244 5.834537 9.985044 7.022668 5.066988 4.039337 7.319574 6.402612 6.819394 5.415137 6.345066 4.088307 4.924202 7.435992 2.591886 4.733947 7.358567 2.145746 3.435288 1.101898 9.863577 11.085505 8.383460 7.609969 7.962802 4.820274 5.630017 6.742634 7.490699 7.532777 7.942934 6.519833 8.093576 1.785607 0.000000 7.744376 8.753425 3.691655 5.178715 10.015843 7.403104 5.781929 2.988906 7.854668 6.909537 7.557846 6.338244 6.454533 4.570394 4.976880 7.453595 3.305755 4.344950 8.302870 2.186451 2.890026 1.108748 9.905554 11.149505 8.906461 8.450367 8.290937 5.716778 6.801265 6.681135 7.674017 7.301812 8.917278 7.619217 9.043802 1.791328 1.786575 0.000000 7.556526 7.939108 5.096548 3.668073 8.771802 7.923083 6.226430 1.016446 8.122455 6.920785 8.294877 7.250519 6.013621 4.851963 4.576924 6.547858 4.150605 3.373152 8.411648 2.715794 2.097207 2.675521 8.884841 10.246648 9.041100 9.328003 8.823041 6.937043 7.805197 6.319903 6.730620 6.083621 9.203146 7.931575 8.966356 2.526715 3.775109 2.513481 0.000000 6.853856 6.639948 5.690790 2.165002 7.345629 7.394892 5.948184 1.026203 7.485650 6.259253 7.967229 7.174348 5.059437 4.633698 3.863987 5.308331 4.499354 2.444204 7.940525 3.332588 2.039298 3.989694 7.488390 8.842408 8.276150 9.051394 8.236981 7.051910 7.847606 5.310810 5.589943 4.646398 8.740422 7.685892 8.432264 3.996537 5.054521 3.965133 1.780818 0.000000 5.013687 2.468189 9.287543 6.701454 3.319971 5.536817 6.497343 9.241875 4.815222 5.021595 6.280469 7.219475 4.676990 6.994668 6.160731 3.956947 8.485018 6.939699 6.077930 9.092023 8.440987 10.603282 2.171984 1.100431 4.124387 6.769569 5.452031 7.977971 7.850289 4.427630 4.467348 4.359462 6.033381 7.036272 6.239627 11.111282 11.014804 11.021975 10.250504 8.865723 0.000000 4.659907 2.960461 9.521105 7.396555 2.940340 6.188075 6.670267 9.836158 5.086243 5.169855 6.530903 7.384531 5.165188 7.314649 6.617792 4.284364 8.809543 7.510722 5.451496 9.519835 8.966688 11.021862 2.150040 1.105503 4.267615 6.925704 6.218573 8.304657 7.786594 5.272541 4.355970 4.900936 5.424917 6.509554 5.323208 11.429590 11.365632 11.594126 10.831281 9.524283 1.791515 0.000000 5.789816 3.265133 10.356925 7.242468 2.691426 7.128444 7.625368 9.839962 6.232748 6.138735 7.739699 8.516661 5.680592 8.007831 7.051546 4.546867 9.476667 7.657474 6.822111 9.956789 9.176779 11.460442 2.150685 1.101351 5.562096 8.264325 7.159419 9.338404 9.050220 5.662248 4.767830 4.771558 6.948186 7.807279 6.710790 11.821675 11.953552 11.931253 10.853141 9.354268 1.808171 1.782816 0.000000 C16H19N3O5 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 0 314.1882999999998 AuxInfo=1/0/N:22,24,19,12,16,20,23,13,11,15,21,14,17,18,9,10,8,6,7,5,3,4,1,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1/rA:43OOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s7s9;s6s9;s7s11;s10;s7;s13s14;s2s13;s3s14;s4s15;s1;s17;s8s18s20;s20;s2s5;s23;s9;s11;s6;s12;s12;s13;s16;s16;s19;s19;s19;s22;s22;s22;s8;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417797 0.1819919 0.1349926 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= 16653 NPrTT= 85639 LenC2= 14467 LenP2D= 45599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.27D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1159.51159513769 -1159.62907842476 -0.117483287067 -1159.71582266956 -0.086744244798 -1159.07319916839 0.642623501169 -1159.93413422241 -0.860935054020 -1159.93442876709 -0.000294544686 -1159.97200399925 -0.037575232152 -1159.98107000186 -0.009066002614 -1159.98184939570 -0.000779393839 -1159.98189323329 -0.000043837588 -1159.98190599581 -0.000012762528 -1159.98218668047 -0.000280684651 -1159.98218606517 0.000000615290 -1159.98218665359 -0.000000588413 -1159.98218672072 -0.000000067135 -1159.98218772775 -0.000001007029 -1159.98218778497 -0.000000057222 -1159.98218778867 -0.000000003695 -1159.98218778960 -0.000000000928 -1159.98218778968 -0.000000000085 -1159.98218778967 0.000000000007 -1159.98218779 21 1.154672406620e+03 -7.056057541397e+03 2.568971903531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115891. IVT= 254840 IEndB= 254840 NGot= 4160749568 MDV= 3408492358 LenX= 3408492358 LenY= 3408414633 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873786. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.75D+03 3.68D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 8.54D+02 3.56D+00. 129 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.91D+00 7.99D-02. 129 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 9.46D-04 1.62D-03. 101 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.17D-07 2.44D-05. 8 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 6.61D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.54D-15 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 628 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.589 -15.391 262.470 2.366 9.581 142.501 365.059 20.623 814.084 4.160 88.737 267.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3861.200S Tue May 2 17:50:20 2017 -18.79438 -18.77804 -18.74771 -18.74766 -18.74451 -14.04958 -14.03263 -14.02116 -10.01952 -10.00848 -9.98394 -9.98346 -9.96886 -9.96625 -9.96134 -9.95530 -9.95283 -9.94642 -9.93915 -9.92346 -9.91162 -9.90975 -9.90253 -9.89138 -0.99455 -0.96497 -0.93918 -0.93401 -0.91762 -0.91461 -0.87782 -0.86023 -0.76758 -0.73681 -0.70911 -0.68938 -0.67727 -0.65559 -0.62968 -0.62312 -0.61646 -0.58074 -0.57061 -0.54859 -0.53378 -0.51698 -0.50583 -0.49573 -0.49040 -0.47054 -0.45420 -0.44188 -0.43618 -0.43002 -0.42714 -0.41410 -0.40644 -0.40169 -0.39632 -0.39045 -0.38822 -0.38164 -0.37495 -0.36591 -0.36133 -0.35926 -0.35826 -0.35003 -0.34759 -0.34142 -0.33781 -0.33400 -0.32040 -0.31952 -0.31669 -0.30784 -0.30152 -0.29398 -0.28125 -0.27568 -0.24675 -0.23371 -0.21658 -0.21529 -0.20924 -0.20450 -0.20122 -0.17965 -0.12813 -0.03393 -0.02179 -0.00783 0.02786 0.03598 0.04766 0.05276 0.05963 0.06571 0.07515 0.08511 0.09652 0.10069 0.10477 0.10711 0.11241 0.11680 0.12511 0.13207 0.13808 0.14078 0.14267 0.14581 0.14947 0.15337 0.16057 0.16325 0.16721 0.16874 0.17766 0.18052 0.18207 0.19063 0.19217 0.19831 0.20534 0.21005 0.21302 0.22110 0.23379 0.23748 0.24234 0.24572 0.25100 0.25790 0.26078 0.26466 0.26519 0.27561 0.27865 0.28216 0.29356 0.29465 0.29953 0.30265 0.31003 0.31117 0.32276 0.33155 0.33452 0.34485 0.34662 0.35088 0.36453 0.36940 0.37547 0.38025 0.38454 0.39350 0.39555 0.40021 0.41103 0.42121 0.43111 0.43718 0.44782 0.44967 0.45858 0.46233 0.47453 0.47673 0.48775 0.48966 0.49225 0.50523 0.51190 0.52109 0.53141 0.54683 0.54887 0.56561 0.57317 0.57470 0.58359 0.58736 0.60318 0.61807 0.63491 0.65722 0.67312 0.68138 0.70068 0.71987 0.73815 0.74139 0.74732 0.78240 0.78559 0.79870 0.82072 0.82523 0.84300 0.84739 0.85286 0.86410 0.87030 0.89742 0.89890 0.90560 0.91417 0.92411 0.92527 0.93490 0.94703 0.95839 0.96202 0.97657 0.99417 1.01224 1.03062 1.03898 1.05972 1.06076 1.06993 1.07662 1.08339 1.08961 1.09442 1.10080 1.11008 1.13171 1.13651 1.14563 1.14567 1.17136 1.19199 1.20181 1.21308 1.21987 1.25271 1.25916 1.29116 1.30812 1.34759 1.36489 1.40305 1.41272 1.43725 1.50893 1.62579 1.64220 1.69588 1.74492 1.78347 1.81525 22.31995 22.37785 22.45432 22.51623 22.55046 22.56869 22.58200 22.59352 22.60581 22.61033 22.63460 22.64265 22.64780 22.70643 22.74783 22.80105 31.45261 31.47144 31.56866 41.51692 41.53292 41.55485 41.57555 41.58134 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 O O O O O N N N 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 -0.272588 -0.267557 -0.239040 -0.258765 -0.248243 -0.363655 -0.232497 -0.647487 -0.325007 0.338391 -0.210937 -0.379910 -0.209293 0.174167 0.184802 -0.335583 -0.121642 -0.233851 -0.533825 0.279785 0.224242 -0.848954 0.302851 -0.763101 0.286886 0.264089 0.269761 0.272631 0.224456 0.295738 0.268025 0.272313 0.208954 0.232133 0.238930 0.221405 0.286559 0.219716 0.333343 0.359231 0.243757 0.243004 0.246766 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 O O O O O N N N C C C C C C C C C C C C C C C C -0.272588 -0.267557 -0.239040 -0.258765 -0.248243 -0.093894 -0.232497 0.045087 -0.038121 0.338391 0.053152 0.117178 0.086445 0.174167 0.184802 0.204755 -0.121642 -0.233851 0.146192 0.279785 0.224242 -0.121274 0.302851 -0.029573 0.00000 -1.16365171e-01 1.74464224e+00 -5.94626609e-01 2.47588976e+02 -1.53905956e+01 2.62470292e+02 2.36602235e+00 9.58130261e+00 1.42500802e+02 -5.2683 -2.2696 -0.0009 -0.0007 -0.0006 8.0242 18.7768 33.3004 40.9040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7617 33.2886 40.8963 49.8251 62.0818 69.3965 87.9905 100.4116 126.5942 135.1896 149.2553 155.1872 164.7369 177.0363 185.0491 202.1127 214.3861 238.5704 256.2923 279.1548 284.9317 310.4897 329.2998 350.1110 380.9628 387.9563 408.1697 415.4666 423.9171 455.5590 469.9019 496.4595 507.8955 528.9065 567.2995 574.1926 599.6545 622.4048 642.3786 686.3358 693.1670 703.6142 717.6969 743.8450 759.3373 773.9018 791.2554 811.7188 841.4872 855.4042 884.4866 899.6678 927.7356 941.1386 955.7090 963.8402 978.9423 1002.5397 1009.2231 1023.9419 1035.2286 1041.4266 1044.4745 1059.5980 1079.5622 1088.5424 1106.4199 1110.7403 1129.0721 1152.3943 1161.4638 1171.6553 1175.7370 1190.2397 1200.6606 1202.7235 1217.2110 1251.5139 1301.7115 1318.3287 1322.7252 1336.8811 1354.0389 1362.2143 1371.6849 1381.6337 1383.8716 1399.5784 1424.7812 1446.5058 1455.2806 1459.6293 1461.7856 1468.1091 1470.2015 1473.9538 1484.0037 1486.6004 1508.8202 1543.7991 1567.3053 1585.8143 1632.5092 1647.3188 2954.8286 2960.0008 2992.7188 3004.4059 3007.7273 3023.1898 3042.4353 3050.0420 3092.4147 3095.3059 3098.4863 3115.6805 3123.9049 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