Gaussian 09 GINC-KIMIK2034 CBGUSER 000019857 EM64L-G09RevD.01 27-Apr-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 242.1686999999999 0 1 AuxInfo=1/0/N:10,18,19,16,17,14,15,7,9,6,13,12,8,11,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,19.1/rA:40O1O1NNNCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s7;s6;s1s4s8;s9;s2s3;s12;s12;s14;s15;s13;s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25651.inp" -scrdir="/scratch/" chk=000019857.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 000019857 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 11 13 8 13 29 5 11 32 39 40 7 8 10 20 9 21 22 11 23 12 24 25 26 27 28 14 15 18 16 30 17 31 19 33 19 34 35 36 37 38 1.2298 1.2282 1.4407 1.3867 1.0161 1.3795 1.3853 1.0149 1.0191 1.0192 1.548 1.5487 1.5348 1.0975 1.5358 1.0979 1.0983 1.5281 1.0981 1.5082 1.0967 1.0979 1.0944 1.0944 1.0948 1.3867 1.3866 1.5053 1.3949 1.0863 1.3949 1.0863 1.3947 1.0861 1.3949 1.0861 1.0934 1.0933 1.0938 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 5 5 11 4 4 39 7 7 7 8 8 10 6 6 6 9 9 21 3 3 3 6 6 11 7 7 7 12 12 24 6 6 6 26 26 27 1 1 4 9 9 14 2 2 3 12 12 16 12 12 17 14 14 19 15 15 19 13 13 13 35 35 36 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 13 29 29 11 32 32 39 40 40 8 10 20 10 20 20 9 21 22 21 22 22 6 11 23 11 23 23 12 24 25 24 25 25 26 27 28 27 28 28 4 8 8 14 15 15 3 18 18 16 30 30 17 31 31 19 33 33 19 34 34 35 36 37 36 37 37 17 38 38 123.3071 117.8833 118.7296 119.0856 117.9307 122.9309 106.853 106.8825 106.0187 109.8544 111.5995 107.3344 112.22 108.6351 106.9946 115.388 109.6842 108.5389 108.4466 108.3074 106.0688 113.0734 108.1911 108.4097 112.3976 108.189 106.295 113.9728 110.1402 109.4069 108.3998 109.1858 105.3752 111.6433 111.001 111.4974 106.591 108.1112 107.7774 125.1114 122.8892 111.9797 119.3937 119.4138 121.1925 125.7571 121.8422 112.392 119.4012 121.1372 119.4615 119.3971 121.1388 119.4639 120.0041 120.0026 119.9934 120.0057 120.0042 119.9901 109.6648 109.4218 110.3425 109.2967 108.6175 109.4779 119.9994 120.0024 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 29 29 29 8 8 29 29 11 11 32 32 5 5 32 32 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 6 6 6 21 21 21 22 22 22 3 3 6 6 23 23 7 7 24 24 25 25 9 9 15 15 9 9 14 14 2 2 2 3 3 3 12 12 30 30 12 12 31 31 14 14 33 33 15 15 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 13 13 13 13 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 6 11 23 6 11 23 2 18 2 18 39 40 39 40 1 8 1 8 9 21 22 9 21 22 9 21 22 3 11 23 3 11 23 3 11 23 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 1 4 1 4 1 4 14 15 14 15 14 15 16 30 16 30 17 31 17 31 35 36 37 35 36 37 19 33 19 33 19 34 19 34 17 38 17 38 16 38 16 38 120.1216 -114.7133 0.1623 -63.177 61.9882 176.8638 -0.0047 178.9399 -176.6798 2.2648 -123.2743 123.5683 59.2898 -53.8676 0.0003 -178.4198 177.3012 -1.119 -172.0809 65.1155 -50.3538 62.792 -60.0115 -175.4809 -54.1372 -176.9407 67.5899 -59.5525 177.5882 60.533 65.2175 -57.6418 -174.697 -176.6865 60.4542 -56.601 177.8068 -63.4177 56.7605 54.0054 172.7809 -67.0408 -65.0584 53.7172 173.8954 177.1683 -60.7574 54.6226 -59.3729 62.7015 178.0815 55.3167 177.391 -67.229 -6.1599 172.3011 119.4043 -62.1347 -122.4168 56.0442 -89.9822 90.0022 146.9902 -33.0254 32.6845 -147.3311 179.9878 0.1269 0.0037 -179.8572 -179.9888 -0.1381 -0.0047 179.846 -14.5229 105.3514 -134.1309 166.4853 -73.6403 46.8773 -0.0046 -179.9554 179.8587 -0.0921 0.0066 179.9511 -179.8467 0.0978 0.0066 -179.9742 179.9573 -0.0234 -0.0076 179.9732 -179.9521 0.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10647 LenP2D= 33718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.03D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00109 0.00239 0.00303 0.00324 0.00403 0.00611 0.00641 0.01209 0.01456 0.01602 0.01670 0.01852 0.01933 0.02156 0.02158 0.02158 0.02158 0.02179 0.02206 0.02216 0.02246 0.02903 0.03417 0.03542 0.03628 0.04141 0.04260 0.04711 0.04750 0.04939 0.05232 0.05307 0.05414 0.05488 0.05556 0.06906 0.07084 0.07726 0.08457 0.09249 0.12274 0.12794 0.14893 0.15575 0.15866 0.15948 0.15989 0.16000 0.16000 0.16001 0.16006 0.16020 0.16046 0.16126 0.16227 0.16426 0.17076 0.17675 0.17924 0.18898 0.19816 0.21836 0.21957 0.22002 0.22102 0.22342 0.22495 0.23339 0.24374 0.24977 0.25214 0.25347 0.25823 0.28398 0.28845 0.29430 0.29927 0.30991 0.31612 0.32017 0.33910 0.33917 0.33933 0.33981 0.34046 0.34108 0.34252 0.34346 0.34355 0.34385 0.34455 0.34523 0.35175 0.35248 0.35271 0.35274 0.35286 0.38896 0.42333 0.42915 0.44450 0.44686 0.45093 0.45665 0.46407 0.46473 0.47011 0.47624 0.47683 0.48119 0.51973 0.83147 0.90872 RFO step: Lambda=-2.07851666D-08. 1 2 0.00098569 0.00000057 0.00000045 0.00000014 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 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 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 2.40119 2.40092 2.77080 2.62159 1.93789 2.68574 2.61492 1.93024 1.94573 1.94658 2.93379 2.97313 2.92229 2.10296 2.93844 2.09239 2.09164 2.91558 2.09531 2.87682 2.09115 2.09511 2.08760 2.08592 2.08976 2.68138 2.68127 2.88215 2.67016 2.07408 2.67080 2.07417 2.67260 2.07132 2.67238 2.07148 2.08636 2.08491 2.08519 2.07087 2.12751 2.01098 2.10819 2.15125 2.01436 2.11586 1.92860 1.92578 1.92773 1.92236 1.95990 1.88127 1.95078 1.85225 1.89248 1.97578 1.90797 1.91677 1.90822 1.90347 1.84719 1.98381 1.87012 1.86293 1.93352 1.88058 1.93213 1.95819 1.91232 1.89471 1.91105 1.91863 1.86662 1.95650 1.93648 1.92545 1.87903 1.88172 1.88197 2.13243 2.13994 2.01053 2.10923 2.10819 2.06531 2.13268 2.13538 2.01508 2.11120 2.08297 2.08901 2.11131 2.08222 2.08965 2.09664 2.09271 2.09384 2.09633 2.09297 2.09388 1.90382 1.90220 1.98008 1.87022 1.89935 1.90506 2.08559 2.09865 2.09895 1.79631 -2.34487 -0.27440 -1.63040 0.51160 2.58208 -0.10352 3.04850 -2.94439 0.20762 -1.11543 1.02156 2.08845 -2.05774 -0.00223 3.11411 3.07356 -0.09329 -2.88959 1.26189 -0.75756 1.20729 -0.92442 -2.94388 -0.87608 -3.00779 1.25594 -1.11599 3.06046 0.94457 1.07552 -1.03122 3.13607 3.13545 1.02871 -1.08718 -3.13958 -1.03814 1.04636 0.97294 3.07438 -1.12431 -1.06278 1.03866 3.12316 3.12957 -1.02709 1.00568 -1.02204 1.10449 3.13726 0.99015 3.11667 -1.13375 -0.39096 2.77600 1.78195 -1.33427 -2.41605 0.75092 -1.51670 1.59178 2.63923 -0.53547 0.59346 -2.58125 3.10894 -0.03484 -0.00034 3.13907 -3.10861 0.03788 0.00068 -3.13601 -1.08715 0.94941 3.07580 2.04401 -2.20262 -0.07623 -0.00040 3.13970 -3.13979 0.00030 -0.00029 -3.13827 3.13638 -0.00160 0.00079 3.13997 -3.13930 -0.00012 -0.00045 -3.13964 3.13753 -0.00166 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00003 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0.00000 -0.00002 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00011 -0.00002 -0.00002 0.00007 -0.00005 -0.00003 0.00001 -0.00012 0.00003 0.00004 -0.00003 -0.00003 -0.00005 0.00003 0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00009 -0.00004 0.00003 -0.00004 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00007 -0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00000 -0.00002 -0.00002 0.00005 0.00000 0.00001 0.00000 0.00014 0.00011 0.00008 0.00050 0.00048 0.00044 0.00009 0.00044 -0.00032 0.00003 0.00055 0.00038 0.00066 0.00049 0.00007 -0.00007 -0.00004 -0.00019 0.00084 0.00078 0.00079 0.00082 0.00076 0.00077 0.00078 0.00072 0.00073 -0.00004 -0.00001 0.00005 0.00001 0.00004 0.00010 0.00001 0.00004 0.00010 0.00061 0.00059 0.00059 0.00057 0.00054 0.00055 0.00062 0.00060 0.00060 -0.00007 -0.00007 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00006 0.00021 0.00012 0.00026 0.00006 0.00021 0.00058 0.00057 0.00055 0.00054 0.00058 0.00057 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00155 -0.00158 -0.00155 -0.00190 -0.00193 -0.00190 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 2.40118 2.40092 2.77079 2.62159 1.93786 2.68572 2.61498 1.93024 1.94575 1.94660 2.93381 2.97315 2.92227 2.10298 2.93844 2.09240 2.09162 2.91552 2.09533 2.87681 2.09114 2.09511 2.08759 2.08592 2.08976 2.68140 2.68125 2.88214 2.67014 2.07408 2.67080 2.07417 2.67260 2.07132 2.67237 2.07148 2.08638 2.08488 2.08519 2.07087 2.12751 2.01110 2.10817 2.15123 2.01442 2.11581 1.92857 1.92579 1.92760 1.92239 1.95994 1.88124 1.95075 1.85220 1.89251 1.97580 1.90801 1.91671 1.90823 1.90346 1.84719 1.98390 1.87007 1.86296 1.93347 1.88057 1.93210 1.95820 1.91235 1.89472 1.91103 1.91861 1.86662 1.95650 1.93649 1.92552 1.87901 1.88170 1.88193 2.13242 2.13995 2.01051 2.10921 2.10822 2.06530 2.13268 2.13536 2.01509 2.11121 2.08295 2.08902 2.11131 2.08222 2.08965 2.09663 2.09271 2.09384 2.09634 2.09296 2.09389 1.90386 1.90215 1.98008 1.87020 1.89932 1.90510 2.08558 2.09866 2.09894 1.79645 -2.34476 -0.27432 -1.62990 0.51208 2.58252 -0.10343 3.04893 -2.94470 0.20766 -1.11489 1.02194 2.08911 -2.05725 -0.00216 3.11404 3.07352 -0.09348 -2.88875 1.26267 -0.75677 1.20811 -0.92366 -2.94310 -0.87530 -3.00707 1.25667 -1.11603 3.06045 0.94462 1.07553 -1.03118 3.13618 3.13546 1.02875 -1.08708 -3.13897 -1.03755 1.04695 0.97351 3.07492 -1.12376 -1.06216 1.03926 3.12376 3.12951 -1.02716 1.00563 -1.02203 1.10448 3.13727 0.99015 3.11667 -1.13373 -0.39090 2.77621 1.78207 -1.33400 -2.41599 0.75113 -1.51612 1.59234 2.63978 -0.53493 0.59403 -2.58069 3.10894 -0.03481 -0.00032 3.13911 -3.10862 0.03787 0.00067 -3.13603 -1.08870 0.94783 3.07424 2.04211 -2.20455 -0.07813 -0.00040 3.13970 -3.13982 0.00028 -0.00028 -3.13827 3.13639 -0.00159 0.00078 3.13997 -3.13931 -0.00013 -0.00045 -3.13963 3.13754 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.004282 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.247689e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 11 13 8 13 29 5 11 32 39 40 7 8 10 20 9 21 22 11 23 12 24 25 26 27 28 14 15 18 16 30 17 31 19 33 19 34 35 36 37 38 1.2707 1.2705 1.4662 1.3873 1.0255 1.4212 1.3838 1.0214 1.0296 1.0301 1.5525 1.5733 1.5464 1.1128 1.555 1.1072 1.1068 1.5429 1.1088 1.5223 1.1066 1.1087 1.1047 1.1038 1.1059 1.4189 1.4189 1.5252 1.413 1.0976 1.4133 1.0976 1.4143 1.0961 1.4142 1.0962 1.1041 1.1033 1.1034 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 13 5 5 11 4 4 39 7 7 7 8 8 10 6 6 6 9 9 21 3 3 3 6 6 11 7 7 7 12 12 24 6 6 6 26 26 27 1 1 4 9 9 14 2 2 3 12 12 16 12 12 17 14 14 19 15 15 19 13 13 13 35 35 36 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 13 29 29 11 32 32 39 40 40 8 10 20 10 20 20 9 21 22 21 22 22 6 11 23 11 23 23 12 24 25 24 25 25 26 27 28 27 28 28 4 8 8 14 15 15 3 18 18 16 30 30 17 31 31 19 33 33 19 34 34 35 36 37 36 37 37 17 38 38 121.8971 115.2209 120.7906 123.2576 115.4142 121.23 110.5009 110.339 110.4505 110.1432 112.2941 107.7891 111.7715 106.1259 108.4311 113.2041 109.3186 109.8227 109.3327 109.061 105.8364 113.6637 107.1497 106.7378 110.7823 107.7492 110.7029 112.1959 109.5681 108.559 109.4953 109.9295 106.9496 112.099 110.9522 110.3201 107.6607 107.8144 107.8288 122.1791 122.6093 115.195 120.8503 120.7901 118.3333 122.1936 122.3482 115.4553 120.9631 119.3452 119.6916 120.9689 119.3023 119.7282 120.1285 119.9035 119.9679 120.1109 119.9181 119.9707 109.0806 108.988 113.4502 107.1557 108.8247 109.1518 119.4953 120.2437 120.2609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 29 29 29 8 8 29 29 11 11 32 32 5 5 32 32 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 6 6 6 21 21 21 22 22 22 3 3 6 6 23 23 7 7 24 24 25 25 9 9 15 15 9 9 14 14 2 2 2 3 3 3 12 12 30 30 12 12 31 31 14 14 33 33 15 15 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 13 13 13 13 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 6 11 23 6 11 23 2 18 2 18 39 40 39 40 1 8 1 8 9 21 22 9 21 22 9 21 22 3 11 23 3 11 23 3 11 23 26 27 28 26 27 28 26 27 28 12 24 25 12 24 25 12 24 25 1 4 1 4 1 4 14 15 14 15 14 15 16 30 16 30 17 31 17 31 35 36 37 35 36 37 19 33 19 33 19 34 19 34 17 38 17 38 16 38 16 102.921 -134.3514 -15.7219 -93.415 29.3126 147.9421 -5.931 174.6659 -168.7009 11.896 -63.9096 58.5311 119.6596 -117.8997 -0.1277 178.4253 176.1019 -5.3451 -165.5611 72.3009 -43.4051 69.1724 -52.9656 -168.6717 -50.1957 -172.3337 71.9603 -63.9414 175.3514 54.1197 61.6226 -59.0846 179.6837 179.6482 58.941 -62.2907 -179.8849 -59.4811 59.9518 55.7453 176.1491 -64.418 -60.8929 59.511 178.9439 179.3113 -58.8478 57.6213 -58.5585 63.2824 179.7515 56.7312 178.5721 -64.9588 -22.4005 159.0533 102.0983 -76.4478 -138.4294 43.0245 -86.9005 91.2021 151.217 -30.6804 34.0025 -147.8949 178.129 -1.9963 -0.0192 179.8555 -178.1105 2.1706 0.0388 -179.6801 -62.2889 54.397 176.2301 117.1132 -126.2009 -4.3678 -0.0227 179.8913 -179.897 0.017 -0.0166 -179.8097 179.7011 -0.0919 0.0452 179.9073 -179.8686 -0.0066 -0.0258 -179.8879 179.7671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:10,18,19,16,17,14,15,7,9,6,13,12,8,11,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,19.1/rA:40O1O1NNNCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s7;s6;s1s4s8;s9;s2s3;s12;s12;s14;s15;s13;s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289308 0.000000 2.669970 2.328471 0.000000 2.321960 4.800657 3.638752 0.000000 2.770503 5.934870 4.781870 1.379529 0.000000 3.511485 4.032836 2.494638 2.988842 4.283377 0.000000 4.814840 3.924606 2.980888 4.384693 5.731976 1.547976 0.000000 2.426595 2.902951 1.440744 2.416354 3.712445 1.548719 2.534405 0.000000 6.092720 5.395712 4.463603 5.400456 6.673829 2.606469 1.535841 3.939176 0.000000 3.611900 5.119467 3.074595 3.584364 4.610770 1.534784 2.549695 2.559657 3.135579 0.000000 1.229823 3.904334 2.405266 1.385343 2.383344 2.556747 3.909493 1.528062 5.152837 3.036029 0.000000 7.354221 5.865909 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6.932863 1.104053 7.510738 6.184412 3.946978 4.726136 4.654812 6.432185 6.934602 6.129072 6.322841 4.790818 3.402167 7.258792 6.148098 6.968068 8.198099 7.230841 0.000000 5.246407 2.740533 3.217683 6.348159 7.396864 5.614780 5.565443 4.487286 7.050394 6.168599 5.245529 7.441553 2.153692 7.915039 7.694107 8.577392 8.373253 1.103289 8.795402 6.507683 4.990314 5.317424 4.481765 7.483892 7.695208 6.532941 7.119543 5.588871 3.393198 8.006758 7.615820 6.603276 9.134751 8.792732 1.776169 0.000000 4.369743 3.366960 2.573232 5.959251 6.949309 4.959501 5.133580 4.033753 6.562936 5.078482 4.652149 7.148575 2.209787 7.919102 7.274428 8.712629 8.129428 1.103436 8.812477 5.967117 4.438984 5.253583 4.470251 6.740897 7.291629 5.365224 6.022879 4.319000 2.285940 8.110059 6.953674 6.407013 9.440806 8.466243 1.795188 1.798225 0.000000 10.928715 7.580007 8.673191 10.541077 11.909394 7.729353 6.201355 8.599273 5.470677 8.366111 10.074249 3.948754 8.226239 3.444102 3.444293 2.182279 2.182360 8.875559 1.095860 8.026234 6.057021 6.031317 8.353245 5.941618 5.951414 9.452890 8.051425 8.304090 9.460106 4.347755 4.348451 10.029270 2.513757 2.514015 8.191022 9.494984 9.602621 0.000000 2.893340 6.823379 5.179262 2.026092 1.029636 4.582804 6.091589 4.183284 6.864148 4.651535 2.782550 8.326305 6.387491 8.925857 9.290275 10.312825 10.630903 7.438601 11.097804 4.166189 6.692245 6.364921 4.631278 6.902614 6.545124 3.793042 5.268455 5.380035 5.043574 8.430492 9.104745 2.755206 10.878576 11.410473 8.303161 7.887057 7.217392 12.172625 0.000000 2.825839 6.353607 4.987802 2.024516 1.030084 5.090793 6.485049 4.178599 7.518476 5.467620 2.747179 8.869398 5.976784 9.336741 9.863647 10.661440 11.127200 6.948238 11.494368 4.826587 7.013240 6.524938 4.382995 7.743031 7.263899 4.755736 6.285696 6.026401 4.889981 8.791869 9.763496 2.745151 11.145900 11.928685 7.927263 7.171133 6.795235 12.529607 1.691855 0.000000 0.5775667 0.1656387 0.1461589 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10622 LenP2D= 33546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.13D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -859.174781746190 -859.052250135802 0.122531610387 -859.495666323870 -0.443416188068 -859.530960632235 -0.035294308365 -859.628501231297 -0.097540599062 -859.644510054886 -0.016008823589 -859.646025044300 -0.001514989414 -859.646250039850 -0.000224995550 -859.646266018295 -0.000015978445 -859.646295366519 -0.000029348224 -859.646294523068 0.000000843451 -859.646295934046 -0.000001410978 -859.646295924091 0.000000009954 -859.646295996852 -0.000000072760 -859.646295998336 -0.000000001484 -859.646295998315 0.000000000021 -859.646295998379 -0.000000000065 -859.646295998360 0.000000000019 -859.646295998 18 8.566044792350e+02 -4.830802681555e+03 1.701377642164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.42030238e-01 -1.86689784e+00 1.45327499e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028537944 0.013057289 0.021834484 0.008234361 -0.006811336 -0.054323669 0.012087980 0.003894985 -0.004152235 0.013972557 0.016051525 0.006615716 -0.016760602 -0.025131474 -0.010368009 0.011193696 0.002538013 0.006971065 -0.001434926 0.000971608 -0.002528737 0.000232256 -0.003604945 -0.002637779 -0.003019836 -0.008111929 0.003898445 -0.001674508 -0.002722929 -0.000430832 0.023115937 -0.012015046 -0.017957186 -0.030657262 -0.013172543 0.005734603 -0.008072174 0.000996255 0.045146751 0.006834773 -0.000799428 -0.014286915 0.007587852 0.008915677 0.010499456 0.004848196 -0.001459148 -0.012129804 0.005775065 0.007147022 0.009348371 0.002734794 0.006373184 0.003657764 0.012277966 0.005402970 -0.002500009 -0.001294406 -0.006421516 -0.006512001 -0.001042804 0.005491297 0.002980215 0.000798616 0.002985700 -0.006431148 0.004154111 0.006459994 -0.005326922 -0.002115247 -0.000563339 0.007112236 -0.002146903 -0.005707855 -0.005045748 -0.007282890 -0.001632570 0.001390595 0.004785468 -0.003307236 0.002283863 0.001345666 0.005755098 0.004846481 -0.004389393 0.000247392 0.002294993 -0.004685000 -0.004156313 -0.003375800 -0.004304205 -0.000724517 0.005712746 0.013389001 0.004247102 -0.002112647 0.003267688 -0.000706532 -0.006098212 0.003742392 0.003541275 0.004674579 0.000303908 0.003269257 -0.002361326 -0.006287578 0.003353238 0.003727448 0.002012681 0.001165288 0.008118254 0.006197572 0.002570681 -0.001301047 -0.008479904 -0.012078494 0.013348518 -0.016706953 0.004692299 -0.010316559 0.054323669 0.010739377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.680939465394 -859.680973221151 -0.000033755756 -859.680972938892 0.000000282258 -859.680973347608 -0.000000408716 -859.680973387282 -0.000000039674 -859.680973396829 -0.000000009547 -859.680973397368 -0.000000000539 -859.680973397375 -0.000000000007 -859.680973397371 0.000000000004 -859.680973397 9 8.553734367815e+02 -4.806490001985e+03 1.689990000924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754489 -18.726532 -14.067701 -14.033258 -14.024037 -10.016355 -9.999271 -9.955794 -9.919135 -9.909478 -9.901158 -9.900850 -9.899725 -9.899714 -9.898768 -9.898405 -9.898012 -9.891353 -9.887848 -0.973911 -0.940377 -0.907249 -0.844919 -0.772601 -0.761032 -0.735790 -0.700244 -0.675759 -0.667631 -0.642547 -0.630111 -0.584824 -0.564238 -0.539940 -0.536245 -0.517826 -0.512574 -0.497106 -0.476343 -0.456010 -0.454650 -0.432265 -0.422865 -0.414234 -0.411471 -0.399455 -0.391655 -0.389724 -0.373829 -0.366934 -0.362194 -0.355783 -0.353447 -0.342559 -0.339218 -0.335481 -0.325662 -0.315305 -0.306546 -0.304729 -0.294705 -0.293400 -0.283412 -0.281670 -0.243550 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13252 0.85919 0.97172 0.85626 1.15030 1.16713 1.06088 0.33564 0.41652 0.31933 1.13251 0.85921 0.97002 0.86790 1.04043 1.31035 1.02909 0.34688 0.45594 0.27080 1.15919 0.83111 0.82571 0.71880 1.10748 0.94925 1.05064 0.37046 0.11061 0.26976 1.15918 0.83118 0.82652 0.70490 0.96043 1.05503 1.07193 0.19262 0.28134 0.28416 1.15941 0.83105 0.85084 0.76880 0.84369 1.04102 1.14690 0.12832 0.32874 0.40299 1.17439 0.81406 0.72520 0.57488 0.84893 0.87755 0.86826 0.02596 0.07864 -0.02611 1.17431 0.81414 0.72430 0.64282 0.83595 0.88568 0.93256 0.03240 0.10587 0.26137 1.17431 0.81402 0.72400 0.65308 0.87940 0.79776 0.93193 0.05770 0.00924 0.21264 1.17426 0.81412 0.71891 0.70960 0.86158 0.88583 0.92752 0.08091 0.16487 0.25167 1.17422 0.81431 0.72163 0.71872 0.92583 0.92326 0.86493 0.23021 0.24542 0.14197 1.17456 0.81392 0.78769 0.27547 0.88056 0.79951 0.79103 0.12376 0.11249 0.07553 1.17443 0.81394 0.75713 0.39662 0.87132 0.79109 0.90800 -0.07745 0.08799 -0.23324 1.17459 0.81421 0.79605 0.23150 0.76221 0.88333 0.82140 0.11875 0.08229 0.07259 1.17440 0.81405 0.75188 0.55034 0.88702 0.80933 0.91443 0.12872 0.23803 0.13744 1.17440 0.81404 0.75160 0.55157 0.88471 0.80354 0.92213 0.11355 0.20131 0.20246 1.17442 0.81415 0.75568 0.52021 0.88124 0.79401 0.92684 0.06240 0.17228 0.12753 1.17442 0.81415 0.75559 0.51900 0.88364 0.79929 0.91919 0.08255 0.21515 0.06505 1.17419 0.81432 0.72652 0.71169 0.93193 0.88822 0.91689 0.22833 0.17775 0.20428 1.17442 0.81418 0.75451 0.53361 0.89704 0.80316 0.90295 0.16432 0.20911 -0.01005 0.51589 0.29346 0.51268 0.26580 0.51248 0.23923 0.50592 0.20360 0.51514 0.27234 0.51321 0.28763 0.51119 0.25044 0.51226 0.26608 0.50924 0.27060 0.48395 0.18436 0.51648 0.25545 0.51661 0.25378 0.49247 0.17737 0.51637 0.26135 0.51645 0.26184 0.50390 0.24372 0.50406 0.24415 0.51048 0.27287 0.51610 0.25776 0.49718 0.19612 0.49614 0.19378 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269496 -0.283128 -0.393001 -0.367272 -0.501762 0.038235 -0.409401 -0.254072 -0.589284 -0.760493 0.165485 0.510164 0.243069 -0.405628 -0.419311 -0.228768 -0.228025 -0.774125 -0.243243 0.190645 0.221516 0.248293 0.290479 0.212522 0.199157 0.238363 0.221659 0.220161 0.331687 0.228071 0.229614 0.330164 0.222282 0.221707 0.252382 0.251789 0.216653 0.226138 0.306692 0.310082 0.00000 -4.10868621e-01 -6.65555004e-01 4.93380769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0443 -1.6917 1.2540 2.3505 -112.0963 -112.0481 -112.7275 3.8505 1.4799 7.9649 0.1943 0.2426 -0.4369 3.8505 1.4799 7.9649 -5.1320 41.9772 -7.6797 -32.3491 31.7274 -28.2620 22.1852 1.9970 26.4523 9.8877 -6951.3918 -1785.5879 -745.4686 184.9008 52.3228 -207.7345 -32.1172 -2.2313 2.3638 -1519.0019 -1321.0341 -468.9486 -35.5232 -70.3798 -74.5193 0 -859.6809734 5.844E-9 1.364E-5 0.1444869,0.1803303,-0.3248172,2.8627453,1.1002765,5.9216839 C01 [X(C14H21N3O2)] -0.4108686 -0.665555 0.4933808 @ 0.000016053 -0.000014533 -0.000010571 0.000025606 0.000005168 -0.000004129 -0.000023591 -0.000031072 -0.000013262 -0.000026074 -0.000052776 -0.000025550 0.000036019 0.000004700 -0.000002721 0.000012703 -0.000014475 0.000011707 0.000005141 -0.000009980 -0.000002843 0.000033001 0.000029208 0.000018305 -0.000007016 -0.000000766 -0.000001808 -0.000000559 0.000006895 -0.000027059 -0.000021052 0.000044471 0.000024266 -0.000009864 -0.000004871 0.000016567 -0.000062020 0.000000539 0.000002209 0.000017857 0.000012333 -0.000010086 0.000006050 -0.000001476 -0.000005157 -0.000009689 -0.000003656 0.000002333 0.000001319 0.000001223 -0.000002107 0.000008196 -0.000008382 0.000013955 0.000001375 0.000005229 0.000008115 -0.000000685 -0.000003080 -0.000010216 0.000002549 0.000001121 0.000001086 -0.000006578 -0.000001602 0.000005342 -0.000005017 -0.000004291 -0.000010403 0.000004750 0.000006379 -0.000001361 0.000004603 -0.000002228 0.000001667 0.000002042 -0.000001442 0.000003985 -0.000004123 0.000001141 0.000006777 -0.000004495 -0.000000362 0.000011365 0.000014697 0.000011170 -0.000001504 -0.000001967 0.000001028 0.000001642 -0.000002580 0.000000911 0.000003432 0.000007569 0.000013512 -0.000002715 0.000000495 0.000001578 0.000001707 -0.000002289 0.000001788 0.000003467 0.000000363 0.000005129 -0.000003549 0.000004876 -0.000007479 -0.000003707 -0.000002986 0.000003768 -0.000003666 0.000000317 0.000002069 0.000003261 -0.000009760 0.000007350 0.000003925 -0.000005235 -0.000004237 -0.000002697 242.1686999999999 AuxInfo=1/0/N:10,18,19,16,17,14,15,7,9,6,13,12,8,11,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,19.1/rA:40O1O1NNNCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s7;s6;s1s4s8;s9;s2s3;s12;s12;s14;s15;s13;s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000019857 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:10,18,19,16,17,14,15,7,9,6,13,12,8,11,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,19.1/rA:40O1O1NNNCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s7;s6;s1s4s8;s9;s2s3;s12;s12;s14;s15;s13;s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17137.inp" -scrdir="/scratch/" chk=000019857-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 000019857 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000055 0.102076 0.027349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698541e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.4456159897 232 540 232 71 71 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 40 40 40 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 0 242.1686999999999 AuxInfo=1/0/N:10,18,19,16,17,14,15,7,9,6,13,12,8,11,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,19.1/rA:40O1O1NNNCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s7;s6;s1s4s8;s9;s2s3;s12;s12;s14;s15;s13;s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.772232 0.000000 2.722341 2.327424 0.000000 2.324251 4.930758 3.658268 0.000000 2.842122 6.250125 4.865395 1.421232 0.000000 3.424956 3.720507 2.544992 3.178877 4.467974 0.000000 4.791601 3.367483 3.078802 4.529839 5.889869 1.552495 0.000000 2.471429 2.846535 1.466246 2.472425 3.825014 1.573310 2.562776 0.000000 6.007611 4.813711 4.590534 5.518637 6.779643 2.594310 1.554956 3.954813 0.000000 3.396915 4.812726 3.084642 3.841756 4.856148 1.546411 2.573550 2.582926 3.195005 0.000000 1.270652 4.122472 2.421653 1.383757 2.468139 2.564817 3.930297 1.542859 5.135536 3.045304 0.000000 7.313263 5.195112 5.511267 6.858003 8.171105 3.944915 2.554202 5.102226 1.522347 4.571462 6.437791 0.000000 3.966702 1.270514 1.387286 4.695705 5.939105 3.497998 3.475612 2.494806 5.004171 4.244650 3.610157 5.584789 0.000000 8.088270 5.458421 6.236361 7.324533 8.643981 4.761273 3.379034 5.727295 2.558569 5.673780 7.079572 1.418928 6.128426 0.000000 8.007751 5.804300 6.054705 7.893234 9.205929 4.797057 3.416936 5.932611 2.557755 5.096179 7.291812 1.418866 6.045086 2.436705 0.000000 9.354094 6.258431 7.308952 8.662933 10.002246 6.079247 4.617681 6.958589 3.860858 6.945936 8.371392 2.464324 7.006375 1.412986 2.819529 0.000000 9.284537 6.563001 7.154222 9.150291 10.493208 6.107624 4.645764 7.129120 3.860669 6.481685 8.552284 2.464637 6.933358 2.819792 1.413325 2.443249 0.000000 4.732906 2.452343 2.463638 5.934545 7.052092 4.792644 4.724815 3.846878 6.180554 5.216394 4.729258 6.621577 1.525169 7.240305 6.813091 7.962681 7.575139 0.000000 9.899403 6.772247 7.722746 9.497285 10.856778 6.659706 5.144389 7.583966 4.374847 7.296415 9.038418 2.852895 7.376185 2.450066 2.450045 1.414278 1.414164 8.120336 0.000000 3.777154 4.427404 3.452989 2.840998 4.045883 1.112841 2.168944 2.164789 2.739011 2.172091 2.745272 4.168661 4.386080 4.803622 5.224146 6.195325 6.527939 5.768526 6.945282 0.000000 4.956849 3.162138 2.856849 5.170577 6.522715 2.184857 1.107247 2.896491 2.187199 2.759595 4.314721 2.788389 3.067599 3.772659 3.201576 4.802315 4.366900 4.056806 5.052911 3.084053 0.000000 5.115812 2.784258 3.218848 4.580810 5.988420 2.191072 1.106849 2.670263 2.183378 3.517921 4.119310 2.769679 3.282759 3.128882 3.795939 4.305145 4.813222 4.643636 5.027865 2.582002 1.766351 0.000000 3.277936 2.389919 2.077428 2.667363 4.059455 2.183652 2.723615 1.108791 4.096341 3.519281 2.195309 5.070414 2.539763 5.423880 6.042772 6.607247 7.125507 4.032264 7.376531 2.477584 3.204048 2.367429 0.000000 6.057522 5.510668 4.885122 5.817101 6.979823 2.832260 2.189758 4.335050 1.106587 2.852984 5.352404 2.160204 5.474439 3.414688 2.690822 4.594420 4.084196 6.523118 4.865700 3.042683 2.540302 3.097283 4.722738 0.000000 6.155802 5.291296 5.084948 5.259989 6.442325 2.807577 2.178181 4.158262 1.108685 3.568572 5.161327 2.167335 5.584164 2.714934 3.409275 4.103547 4.594153 6.893872 4.875308 2.492188 3.092791 2.533381 4.171861 1.780182 0.000000 2.788445 5.400192 3.407015 3.399490 4.160261 2.212949 3.543868 2.824671 4.182803 1.104708 2.679810 5.616822 4.728225 6.663849 6.186018 7.973672 7.578077 5.648748 8.377607 2.542609 3.790603 4.374249 3.835547 3.829039 4.379333 0.000000 4.420609 5.623735 4.110906 4.625134 5.567400 2.197859 2.832559 3.546386 2.872782 1.103821 4.029396 4.241084 5.167547 5.428699 4.694511 6.687337 6.105121 6.130636 6.978506 2.516062 3.089054 3.878057 4.359434 2.213913 3.206584 1.782884 0.000000 3.568864 4.618615 2.804599 4.532883 5.560369 2.191348 2.827422 2.867367 3.606362 1.105850 3.473490 4.761400 3.859803 5.953122 5.023413 7.105929 6.345448 4.563023 7.278783 3.096475 2.559021 3.775738 3.852773 3.223595 4.239180 1.786273 1.785720 0.000000 2.281539 3.239340 1.025486 3.861410 4.866648 3.085637 3.834828 2.117288 5.257932 3.156279 2.491954 6.253186 2.105397 7.097818 6.683573 8.178913 7.821226 2.625205 8.507146 3.987875 3.525376 4.148451 2.932155 5.369867 5.776998 3.241615 4.226029 2.711229 0.000000 7.855798 5.382363 6.202501 6.804929 8.082085 4.617677 3.434636 5.490355 2.760049 5.720883 6.747553 2.178168 6.149903 1.097558 3.432590 2.176584 3.917341 7.406431 3.442125 4.451381 4.085241 2.985425 5.045370 3.746538 2.519192 6.611178 5.548665 6.158286 7.109954 0.000000 7.708115 5.994409 5.874555 7.856731 9.120894 4.683437 3.501381 5.866748 2.758038 4.652496 7.139423 2.177683 6.003110 3.432347 1.097602 3.917117 2.177319 6.647565 3.442416 5.227296 3.098716 4.141153 6.173327 2.481194 3.730132 5.724279 4.188184 4.443928 6.356002 4.340764 0.000000 3.240712 4.812720 3.976843 1.021439 2.075876 3.146755 4.287453 2.624767 5.166924 4.122171 2.103276 6.431835 4.838993 6.730467 7.585093 8.059274 8.787656 6.215501 9.001196 2.580761 5.079912 4.169665 2.459247 5.614788 4.766332 3.893477 4.786158 4.899503 4.406101 6.101563 7.682878 0.000000 10.040680 6.750580 8.012221 9.176916 10.497179 6.828288 5.416252 7.603227 4.734995 7.819988 8.993516 3.453780 7.631392 2.177660 3.915613 1.096096 3.437962 8.619246 2.179516 6.850507 5.684750 4.939754 7.118804 5.546327 4.808119 8.812238 7.601652 8.035641 8.932598 2.503092 5.013201 8.488329 0.000000 9.925764 7.247947 7.760704 9.983301 11.318016 6.873562 5.459271 7.879873 4.734748 7.075820 9.291872 3.454216 7.512934 3.915959 2.178194 3.438076 1.096181 7.974999 2.179513 7.379703 5.022125 5.713919 7.959155 4.783690 5.541366 8.167972 6.673596 6.810375 8.344185 5.013510 2.504346 9.689491 4.346038 0.000000 5.626609 2.789796 3.164024 6.762023 7.951622 5.160274 4.785399 4.490188 6.105645 5.538086 5.558168 6.318534 2.155454 6.946759 6.315148 7.514362 6.932862 1.104054 7.510738 6.184412 3.946978 4.726136 4.654811 6.432185 6.934601 6.129072 6.322841 4.790818 3.402167 7.258792 6.148098 6.968067 8.198098 7.230841 0.000000 5.246408 2.740533 3.217683 6.348159 7.396863 5.614780 5.565443 4.487286 7.050394 6.168599 5.245529 7.441553 2.153693 7.915039 7.694107 8.577392 8.373253 1.103288 8.795402 6.507684 4.990314 5.317424 4.481765 7.483892 7.695207 6.532942 7.119543 5.588871 3.393198 8.006758 7.615820 6.603276 9.134751 8.792732 1.776169 0.000000 4.369744 3.366960 2.573231 5.959251 6.949308 4.959500 5.133579 4.033753 6.562936 5.078481 4.652149 7.148575 2.209787 7.919101 7.274427 8.712629 8.129428 1.103437 8.812477 5.967117 4.438984 5.253583 4.470250 6.740897 7.291628 5.365224 6.022879 4.319000 2.285940 8.110059 6.953673 6.407012 9.440805 8.466243 1.795188 1.798225 0.000000 10.928715 7.580007 8.673192 10.541077 11.909393 7.729353 6.201356 8.599272 5.470677 8.366111 10.074249 3.948754 8.226238 3.444102 3.444294 2.182279 2.182361 8.875559 1.095859 8.026234 6.057021 6.031316 8.353245 5.941618 5.951414 9.452890 8.051425 8.304090 9.460106 4.347755 4.348452 10.029271 2.513758 2.514016 8.191022 9.494984 9.602620 0.000000 2.893339 6.823379 5.179262 2.026092 1.029636 4.582804 6.091588 4.183284 6.864148 4.651534 2.782550 8.326305 6.387491 8.925856 9.290274 10.312824 10.630903 7.438600 11.097804 4.166189 6.692244 6.364921 4.631277 6.902613 6.545124 3.793042 5.268454 5.380035 5.043574 8.430492 9.104745 2.755205 10.878575 11.410473 8.303160 7.887057 7.217391 12.172624 0.000000 2.825839 6.353608 4.987802 2.024516 1.030084 5.090793 6.485049 4.178600 7.518476 5.467620 2.747179 8.869399 5.976784 9.336741 9.863647 10.661440 11.127200 6.948238 11.494369 4.826588 7.013240 6.524939 4.382996 7.743030 7.263898 4.755737 6.285696 6.026401 4.889981 8.791869 9.763496 2.745150 11.145899 11.928686 7.927263 7.171133 6.795235 12.529608 1.691855 0.000000 C14H21N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:10,18,19,16,17,14,15,7,9,6,13,12,8,11,5,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.3,18.1,19.1/rA:40O1O1NNNCCCCCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s7;s6;s1s4s8;s9;s2s3;s12;s12;s14;s15;s13;s16s17;s6;s7;s7;s8;s9;s9;s10;s10;s10;s3;s14;s15;s4;s16;s17;s18;s18;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5775667 0.1656387 0.1461589 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= 12246 NPrTT= 61887 LenC2= 10622 LenP2D= 33546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.13D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -859.237058241773 -859.087580684329 0.149477557444 -859.517691716292 -0.430111031963 -859.590257913434 -0.072566197142 -859.674242348507 -0.083984435073 -859.679778258185 -0.005535909679 -859.680540320563 -0.000762062378 -859.680727918973 -0.000187598410 -859.680740100644 -0.000012181671 -859.680944183356 -0.000204082712 -859.680943691092 0.000000492264 -859.680944602348 -0.000000911256 -859.680944633341 -0.000000030993 -859.680944672548 -0.000000039207 -859.680944675148 -0.000000002600 -859.680944675218 -0.000000000070 -859.680944675228 -0.000000000010 -859.680944675 17 8.553735216324e+02 -4.806490107996e+03 1.689990025699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 4160749568 MDV= 3795295925 LenX= 3795295925 LenY= 3795241660 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606193. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.61D+02 7.03D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 8.54D+01 2.13D+00. 120 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.38D-01 5.79D-02. 120 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 7.15D-05 7.11D-04. 70 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 9.64D-09 8.52D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.84D-13 8.61D-08. 1 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.68D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 554 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.566 25.590 154.558 -12.197 10.280 158.014 323.235 51.423 249.621 -44.448 34.628 329.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2235S 2017-04-27T06:37:36.000+02:00 -18.75448 -18.72654 -14.06770 -14.03325 -14.02404 -10.01635 -9.99927 -9.95579 -9.91914 -9.90948 -9.90115 -9.90085 -9.89972 -9.89972 -9.89876 -9.89840 -9.89802 -9.89136 -9.88785 -0.97391 -0.94038 -0.90725 -0.84492 -0.77260 -0.76103 -0.73579 -0.70024 -0.67576 -0.66763 -0.64255 -0.63011 -0.58482 -0.56424 -0.53994 -0.53625 -0.51783 -0.51258 -0.49710 -0.47634 -0.45601 -0.45465 -0.43227 -0.42287 -0.41423 -0.41147 -0.39946 -0.39166 -0.38973 -0.37383 -0.36693 -0.36219 -0.35578 -0.35345 -0.34256 -0.33922 -0.33548 -0.32566 -0.31531 -0.30655 -0.30473 -0.29470 -0.29340 -0.28341 -0.28167 -0.24355 -0.23188 -0.22696 -0.21979 -0.21564 -0.20891 -0.19812 -0.04410 -0.03212 -0.02978 -0.01906 0.03249 0.05011 0.06666 0.08777 0.09233 0.09268 0.10125 0.10722 0.11268 0.11940 0.12007 0.12770 0.13065 0.13405 0.13685 0.14245 0.14603 0.15048 0.15244 0.15823 0.16077 0.16668 0.16946 0.17564 0.18300 0.19130 0.19609 0.20989 0.21288 0.22160 0.22890 0.23438 0.24592 0.24607 0.25194 0.25872 0.26828 0.27140 0.28280 0.28668 0.29581 0.29800 0.30429 0.30590 0.32115 0.33056 0.34053 0.34487 0.34883 0.35528 0.35879 0.36562 0.37209 0.37652 0.38404 0.39255 0.39409 0.40741 0.41166 0.41477 0.41705 0.42489 0.43683 0.44574 0.44951 0.45264 0.46716 0.47338 0.48654 0.48899 0.49301 0.49721 0.51553 0.51809 0.52500 0.54674 0.55467 0.56929 0.57721 0.60348 0.61030 0.61820 0.62151 0.63518 0.64088 0.66343 0.66787 0.67827 0.68918 0.71212 0.74597 0.75922 0.76405 0.78595 0.79780 0.81112 0.81686 0.85065 0.86446 0.88063 0.89004 0.90933 0.91848 0.92158 0.92436 0.92838 0.94658 0.96308 0.97550 0.99065 1.00085 1.02191 1.03404 1.05692 1.06547 1.07986 1.08780 1.09794 1.10994 1.12426 1.15028 1.15749 1.16992 1.19869 1.20670 1.23355 1.24804 1.26604 1.28951 1.32537 1.35546 1.39888 1.42003 1.45464 1.48828 1.52858 1.70236 1.71158 22.32858 22.40661 22.44370 22.54017 22.55903 22.56448 22.61132 22.62599 22.64346 22.66098 22.68134 22.68919 22.69810 22.78335 31.38980 31.45669 31.49865 41.54851 41.56809 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 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269506 -0.283131 -0.393080 -0.367286 -0.501764 0.037992 -0.409429 -0.253717 -0.589290 -0.760443 0.165431 0.510087 0.243042 -0.405540 -0.419241 -0.228782 -0.228018 -0.774094 -0.243281 0.190698 0.221534 0.248284 0.290412 0.212530 0.199185 0.238356 0.221659 0.220154 0.331699 0.228065 0.229603 0.330172 0.222288 0.221690 0.252376 0.251787 0.216642 0.226157 0.306684 0.310076 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 O O N N N C C C C C C C C C C C C C C -0.269506 -0.283131 -0.061381 -0.037114 0.114996 0.228690 0.060389 0.036695 -0.177576 -0.080275 0.165431 0.510087 0.243042 -0.177475 -0.189638 -0.006494 -0.006328 -0.053288 -0.017124 0.00000 -4.53358751e-01 -6.14782102e-01 5.21168752e-01 2.12566111e+02 2.55895101e+01 1.54557685e+02 -1.21970823e+01 1.02802027e+01 1.58014211e+02 -11.2756 -0.0004 -0.0002 0.0005 2.6806 3.4538 16.1361 19.7189 33.9899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6857 19.6897 33.9827 34.6805 56.9468 64.9385 75.8766 81.4429 89.1325 97.4850 132.5728 134.9802 190.2035 199.6016 209.5626 226.5726 253.7587 263.4100 309.2870 312.6420 338.7554 355.7943 402.9375 422.8330 455.7054 502.6581 560.5055 570.1798 582.1876 596.9313 618.0666 621.2712 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