Gaussian 09 GINC-KIMIK2072 CBGUSER 000207155 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,18,13,19,15,20,6,7,9,10,5,8,16,12,17,14,11,4,3,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OOO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s2s8;s11;s8;s3s12;s12;s14;s2s16;s13s15;s16;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5167.inp" -scrdir="/scratch/" chk=000207155.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207155 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 9 10 11 17 14 5 6 7 8 23 24 9 25 26 10 27 28 11 13 29 30 31 32 12 14 15 18 33 16 18 34 17 19 20 35 21 36 22 37 22 38 39 1.443 1.4415 1.3946 1.3899 1.2144 1.5018 1.5008 1.5013 1.5064 1.1154 1.1161 1.536 1.1113 1.1117 1.5375 1.1106 1.1113 1.4123 1.3967 1.1042 1.1039 1.1039 1.1044 1.4007 1.4826 1.4087 1.405 1.095 1.4811 1.3903 1.0948 1.4011 1.4089 1.4061 1.0892 1.3911 1.0952 1.3911 1.0873 1.407 1.0888 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 5 5 6 4 4 4 8 8 23 4 4 4 9 9 25 4 4 4 10 10 27 5 5 11 1 1 1 6 6 29 1 1 1 7 7 31 2 2 8 11 11 14 8 8 18 3 3 12 12 12 18 14 14 17 2 2 16 13 13 15 16 16 21 17 17 22 19 19 22 20 20 21 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 17 6 7 7 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 13 13 6 29 30 29 30 30 7 31 32 31 32 32 8 12 12 14 15 15 18 33 33 12 16 16 18 34 34 17 19 19 16 20 20 15 35 35 21 36 36 22 37 37 22 38 38 21 39 39 112.2713 117.9376 110.872 110.1955 109.8028 110.0224 113.1267 108.2521 110.4406 108.4483 106.3634 108.6733 112.9072 108.2643 109.8806 109.9456 107.131 108.4498 108.4847 113.0147 109.7158 109.6914 107.4458 120.9726 121.6487 117.3711 110.5967 108.941 102.3801 111.8378 112.2556 110.3991 110.5966 102.4527 109.0169 112.2058 111.7197 110.4398 114.5101 122.8245 122.6654 121.2218 118.2392 120.539 121.0654 118.8978 120.0341 123.1043 123.075 113.8207 120.2218 118.482 121.2962 120.9872 121.1021 117.9107 123.2078 114.014 122.7783 120.437 119.451 120.112 120.3545 118.4266 121.2189 117.7949 120.1236 122.0815 120.3345 120.086 119.5795 120.827 119.6481 119.5249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 17 17 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 23 23 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 13 13 5 5 11 11 2 2 8 8 11 11 15 15 11 11 14 14 8 8 33 33 3 3 12 12 12 12 34 34 14 14 19 19 14 14 17 17 2 2 16 16 16 16 36 36 17 17 37 37 19 19 38 38 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 10 10 10 11 11 17 17 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 29 30 7 31 32 8 12 16 20 8 23 24 8 23 24 9 25 26 9 25 26 10 27 28 10 27 28 11 13 11 13 11 13 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 2 12 2 12 18 33 18 33 14 15 14 15 3 16 3 16 18 34 18 34 15 35 15 35 17 19 17 19 13 35 13 35 2 20 2 20 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 58.427 -64.8782 178.2105 -58.6545 -178.4204 64.5537 179.8389 -0.2037 0.2128 -179.8244 70.2524 -53.791 -171.3994 -167.9725 67.9841 -49.6242 -178.9893 58.8363 -59.6012 59.0059 -63.1686 178.394 178.4996 59.3882 -59.6539 -59.0933 -178.2047 62.7533 -135.8825 45.1458 -10.2953 170.733 105.8902 -73.0815 -57.7569 63.8553 -171.414 66.2379 -172.1499 -47.4192 -176.0883 -54.4761 70.2546 58.1198 171.8369 -63.5081 176.4533 -69.8297 54.8254 -65.7391 47.978 172.633 1.0555 -178.902 -179.9302 0.1123 178.9784 -1.6235 -0.0288 179.3693 0.0311 179.9718 179.9851 -0.0742 -179.9275 0.128 0.1331 -179.8114 -0.0492 179.9687 179.892 -0.0901 -0.0907 179.9412 -179.482 0.5499 179.9356 -0.0537 -0.1199 179.8908 0.1304 -179.9017 -179.888 0.0799 -0.0483 179.9921 179.9413 -0.0183 -179.9933 0.0071 0.0171 -179.9826 -179.9517 0.0305 0.0113 179.9935 -0.0096 179.9957 179.9901 -0.0046 -0.003 179.9986 -179.9848 0.0168 0.0023 -179.9992 179.9971 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11943 LenP2D= 38200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.44D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00572 0.00731 0.00908 0.01117 0.01182 0.01518 0.01637 0.01652 0.01807 0.01863 0.01964 0.01983 0.02026 0.02047 0.02054 0.02062 0.02095 0.02102 0.02110 0.02123 0.02131 0.02149 0.02162 0.02416 0.03100 0.04289 0.04672 0.04828 0.05033 0.05057 0.05457 0.05688 0.06219 0.06288 0.06337 0.08582 0.08676 0.08943 0.09180 0.10196 0.10831 0.11603 0.11676 0.12797 0.13810 0.15391 0.15639 0.15904 0.16000 0.16000 0.16005 0.16008 0.16025 0.16309 0.18721 0.21623 0.22000 0.22065 0.22586 0.22881 0.23425 0.23883 0.24478 0.24607 0.24895 0.24997 0.25013 0.25711 0.27624 0.28941 0.29360 0.31467 0.31673 0.31979 0.32097 0.32169 0.32451 0.32482 0.32528 0.32697 0.33138 0.33220 0.33252 0.33318 0.33722 0.33929 0.34224 0.34245 0.34265 0.34624 0.34917 0.34975 0.35129 0.37923 0.38254 0.38945 0.41017 0.41377 0.41610 0.43669 0.44364 0.44509 0.45273 0.45509 0.46090 0.46128 0.46572 0.46854 0.48252 0.81478 RFO step: Lambda=-2.93815098D-09. 1 2 0.00038066 0.00000006 0.00000003 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.78334 2.78227 2.66617 2.65615 2.40661 2.79663 2.81126 2.80716 2.88493 2.10845 2.09536 2.90371 2.11429 2.08933 2.90604 2.09159 2.11461 2.68173 2.66426 2.10088 2.08306 2.08344 2.10066 2.68707 2.80749 2.68429 2.68300 2.06986 2.80668 2.65182 2.06882 2.68489 2.68579 2.66815 2.06889 2.65299 2.06933 2.65852 2.06700 2.68851 2.06849 2.06978 1.91222 2.07991 1.96384 1.96850 1.92573 1.96744 1.96003 1.88153 1.90821 1.89309 1.84837 1.91839 1.93695 1.90448 1.90708 1.91333 1.88321 1.91537 1.90288 1.94947 1.90837 1.90112 1.88609 2.11036 2.12518 2.04715 1.94104 1.91417 1.84142 1.91194 1.94072 1.91344 1.94175 1.84186 1.91458 1.93994 1.91008 1.91464 2.02104 2.12478 2.13736 2.11253 2.06679 2.10386 2.12146 2.04421 2.11752 2.13902 2.13590 2.00827 2.09842 2.05022 2.13454 2.10772 2.11159 2.06387 2.13311 2.02502 2.12505 2.09517 2.08982 2.09819 2.10722 2.04682 2.12915 2.07402 2.08180 2.12737 2.09165 2.09906 2.09248 2.10457 2.08536 2.09326 1.01105 -1.10649 3.11721 -1.01420 -3.12008 1.10175 3.13436 -0.01173 0.00820 -3.13569 1.32737 -0.83747 -2.86698 -2.76354 1.35480 -0.67471 -3.06678 1.10482 -0.96813 1.00109 -1.11048 3.09975 3.06850 0.97873 -1.10443 -1.00198 -3.09174 1.10829 -2.77511 0.40123 -0.58197 2.59437 1.42593 -1.68091 -1.01049 1.10835 -3.05712 1.11895 -3.04539 -0.92768 -3.10378 -0.98494 1.13278 1.01574 3.06287 -1.10283 3.10215 -1.13390 0.98357 -1.12345 0.92368 3.04116 0.01975 -3.11731 3.12810 -0.00896 3.11399 -0.02726 0.00594 -3.13531 0.00839 -3.13057 -3.13800 0.00623 3.14003 -0.00138 -0.00425 3.13753 -0.00025 3.13989 -3.13923 0.00092 -0.00035 -3.14082 3.14088 0.00041 3.13973 -0.00073 -0.00205 3.14068 -0.00259 3.13788 3.14052 -0.00220 -0.00133 -3.14050 3.13915 -0.00002 3.14071 -0.00043 0.00023 -3.14091 -3.13947 0.00189 -0.00016 3.14120 -0.00027 -3.14149 3.14085 -0.00037 0.00012 -3.14142 -3.14123 0.00042 0.00009 -3.14156 3.14131 -0.00034 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 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-0.00004 0.00005 0.00004 -0.00001 -0.00001 -0.00009 -0.00006 -0.00008 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00007 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00002 0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 2.78334 2.78226 2.66616 2.65614 2.40665 2.79660 2.81122 2.80715 2.88494 2.10845 2.09536 2.90371 2.11430 2.08934 2.90604 2.09159 2.11461 2.68171 2.66428 2.10087 2.08306 2.08345 2.10066 2.68709 2.80746 2.68427 2.68298 2.06986 2.80664 2.65182 2.06882 2.68490 2.68578 2.66814 2.06888 2.65298 2.06933 2.65852 2.06699 2.68851 2.06849 2.06978 1.91223 2.07992 1.96383 1.96851 1.92573 1.96743 1.96004 1.88149 1.90821 1.89311 1.84838 1.91838 1.93698 1.90450 1.90707 1.91332 1.88319 1.91538 1.90289 1.94947 1.90838 1.90110 1.88607 2.11039 2.12516 2.04714 1.94103 1.91416 1.84142 1.91195 1.94071 1.91345 1.94174 1.84187 1.91456 1.93994 1.91010 1.91464 2.02105 2.12477 2.13736 2.11252 2.06679 2.10388 2.12146 2.04420 2.11753 2.13900 2.13588 2.00830 2.09842 2.05021 2.13455 2.10770 2.11162 2.06387 2.13311 2.02501 2.12506 2.09518 2.08983 2.09818 2.10721 2.04682 2.12916 2.07401 2.08181 2.12737 2.09165 2.09906 2.09248 2.10457 2.08535 2.09326 1.01105 -1.10649 3.11720 -1.01417 -3.12005 1.10178 3.13443 -0.01171 0.00812 -3.13573 1.32738 -0.83747 -2.86697 -2.76354 1.35480 -0.67470 -3.06675 1.10485 -0.96810 1.00112 -1.11046 3.09977 3.06850 0.97871 -1.10444 -1.00198 -3.09177 1.10827 -2.77464 0.40169 -0.58149 2.59484 1.42644 -1.68042 -1.01052 1.10831 -3.05714 1.11895 -3.04540 -0.92767 -3.10381 -0.98498 1.13275 1.01571 3.06285 -1.10285 3.10214 -1.13390 0.98358 -1.12349 0.92365 3.04114 0.01968 -3.11733 3.12804 -0.00897 3.11404 -0.02729 0.00598 -3.13535 0.00844 -3.13053 -3.13801 0.00621 3.13994 -0.00144 -0.00433 3.13747 -0.00024 3.13990 -3.13923 0.00092 -0.00039 -3.14084 3.14093 0.00048 3.13976 -0.00068 -0.00204 3.14070 -0.00258 3.13786 3.14054 -0.00221 -0.00128 -3.14048 3.13920 0.00000 3.14069 -0.00044 0.00022 -3.14092 -3.13950 0.00186 -0.00016 3.14120 -0.00027 -3.14148 3.14084 -0.00037 0.00011 -3.14142 -3.14124 0.00041 0.00010 -3.14155 3.14131 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001429 0.000381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.223610e-09 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 9 10 11 17 14 5 6 7 8 23 24 9 25 26 10 27 28 11 13 29 30 31 32 12 14 15 18 33 16 18 34 17 19 20 35 21 36 22 37 22 38 39 1.4729 1.4723 1.4109 1.4056 1.2735 1.4799 1.4877 1.4855 1.5266 1.1157 1.1088 1.5366 1.1188 1.1056 1.5378 1.1068 1.119 1.4191 1.4099 1.1117 1.1023 1.1025 1.1116 1.4219 1.4857 1.4205 1.4198 1.0953 1.4852 1.4033 1.0948 1.4208 1.4213 1.4119 1.0948 1.4039 1.095 1.4068 1.0938 1.4227 1.0946 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 5 5 6 4 4 4 8 8 23 4 4 4 9 9 25 4 4 4 10 10 27 5 5 11 1 1 1 6 6 29 1 1 1 7 7 31 2 2 8 11 11 14 8 8 18 3 3 12 12 12 18 14 14 17 2 2 16 13 13 15 16 16 21 17 17 22 19 19 22 20 20 21 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 17 6 7 7 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 13 13 6 29 30 29 30 30 7 31 32 31 32 32 8 12 12 14 15 15 18 33 33 12 16 16 18 34 34 17 19 19 16 20 20 15 35 35 21 36 36 22 37 37 22 38 38 21 39 39 109.5622 119.1701 112.5197 112.7866 110.336 112.7257 112.3015 107.8035 109.3323 108.4661 105.904 109.9154 110.9791 109.1188 109.2674 109.6258 107.9001 109.7427 109.027 111.6964 109.3415 108.9263 108.0651 120.9147 121.7639 117.2929 111.2137 109.6737 105.5053 109.5459 111.1952 109.6319 111.2539 105.5305 109.6975 111.1506 109.4398 109.7009 115.7972 121.7408 122.4614 121.0392 118.4183 120.5423 121.5504 117.1244 121.3252 122.5568 122.3778 115.0654 120.2308 117.4689 122.3002 120.7633 120.9855 118.2511 122.2183 116.0253 121.7563 120.0444 119.7379 120.2177 120.7346 117.2743 121.9911 118.8324 119.2782 121.8894 119.8425 120.2675 119.89 120.583 119.4821 119.9349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 17 17 11 11 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 23 23 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 13 13 5 5 11 11 2 2 8 8 11 11 15 15 11 11 14 14 8 8 33 33 3 3 12 12 12 12 34 34 14 14 19 19 14 14 17 17 2 2 16 16 16 16 36 36 17 17 37 37 19 19 38 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 9 9 9 10 10 10 11 11 17 17 5 5 5 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 29 30 7 31 32 8 12 16 20 8 23 24 8 23 24 9 25 26 9 25 26 10 27 28 10 27 28 11 13 11 13 11 13 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 2 12 2 12 18 33 18 33 14 15 14 15 3 16 3 16 18 34 18 34 15 35 15 35 17 19 17 19 13 35 13 35 2 20 2 20 21 36 21 36 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 57.9288 -63.3971 178.6031 -58.1094 -178.7675 63.1255 179.5856 -0.6721 0.4696 -179.6618 76.0529 -47.9834 -164.2657 -158.3393 77.6245 -38.6578 -175.7137 63.3018 -55.4696 57.3585 -63.626 177.6026 175.8118 56.0771 -63.279 -57.4089 -177.1436 63.5002 -159.0024 22.9886 -33.3444 148.6465 81.6999 -96.3092 -57.8969 63.5038 -175.1602 64.1113 -174.4881 -53.152 -177.8333 -56.4327 64.9034 58.1978 175.4897 -63.1877 177.7402 -64.9679 56.3547 -64.3692 52.9227 174.2453 1.1315 -178.6087 179.2268 -0.5134 178.4183 -1.5618 0.3403 -179.6398 0.4809 -179.3683 -179.7942 0.3567 179.9103 -0.0789 -0.2438 179.767 -0.0146 179.9026 -179.8645 0.0526 -0.02 -179.9559 179.9593 0.0234 179.893 -0.0416 -0.1177 179.9476 -0.1486 179.787 179.9384 -0.126 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 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8.942138 5.685411 9.666558 10.315698 4.270518 3.831009 6.526632 2.529693 5.043700 1.421257 2.439305 6.268611 0.000000 8.817010 2.389704 4.891304 6.347846 4.951078 6.710837 7.068091 4.784823 8.244345 8.534272 3.689501 4.254251 6.056693 3.831679 5.671946 2.474617 1.411922 6.434383 2.837087 0.000000 10.987631 4.215845 4.304952 8.428884 7.023748 8.709812 9.322608 6.449505 10.236588 10.756048 5.091911 4.960633 7.471178 3.818366 6.272048 2.455677 2.811603 7.404678 1.403900 2.457623 0.000000 10.193926 3.681810 5.124855 7.741463 6.342538 8.054804 8.473578 6.067251 9.588619 9.938872 4.853843 5.125882 7.265580 4.323431 6.531206 2.838238 2.426625 7.471269 2.445980 1.406830 1.422699 0.000000 4.590856 2.456522 6.324935 2.165233 1.115744 2.677915 2.911869 2.168705 4.144698 4.297423 2.709284 4.108893 3.414799 5.096766 4.874200 4.894276 3.766492 4.602304 6.157719 4.269515 6.483984 5.667446 0.000000 4.805459 3.087839 6.590795 2.103112 1.108817 3.391433 2.542561 2.152312 4.573162 3.992373 3.002474 4.297419 3.112021 5.425394 4.837726 5.414712 4.417103 4.365203 6.722347 5.034106 7.149056 6.411084 1.775497 0.000000 2.771610 4.658334 7.916259 2.157949 2.775633 1.118835 2.742294 3.656078 2.178864 3.305833 4.549161 5.702235 4.239612 6.819759 6.073014 6.835424 5.871520 5.448738 8.084689 6.369981 8.460924 7.687674 2.521330 3.675497 0.000000 3.433010 4.413993 6.840832 2.124374 2.679748 1.105628 3.396633 2.789579 2.173641 3.858032 3.784499 4.633703 2.882349 5.896850 4.671640 6.282907 5.636949 3.912975 7.614258 6.495371 8.273805 7.776619 2.908815 3.734946 1.798504 0.000000 3.432446 5.294544 8.743925 2.122207 2.686440 3.397280 1.106820 3.955555 3.859845 2.171947 5.128869 6.368526 4.396101 7.619098 6.626397 7.678166 6.642029 5.778139 8.991350 7.127832 9.364778 8.518944 3.280600 2.290199 3.756606 4.226936 0.000000 2.770086 5.195772 8.994170 2.165151 2.789153 2.751444 1.119004 4.270480 3.310844 2.175620 5.300096 6.653082 4.977239 7.799218 7.103719 7.662774 6.488228 6.388337 8.912699 6.776440 9.134782 8.159609 2.794219 2.873706 2.578780 3.764100 1.801487 0.000000 2.123177 6.543904 8.870645 2.753172 4.102465 2.177174 3.286961 4.493191 1.111739 2.682552 5.799438 6.596108 4.066065 8.004302 6.282810 8.531652 7.874884 5.109659 9.914709 8.726163 10.609075 10.067983 4.672515 4.798534 3.099017 2.484645 4.079749 4.001066 0.000000 2.062160 6.795825 9.366253 3.440928 4.645694 2.191101 3.852824 5.199759 1.102308 3.333057 6.307275 7.186319 5.118785 8.448902 7.100478 8.781955 8.030773 6.149732 10.077946 8.705606 10.630101 10.000001 4.804916 5.500031 2.485894 2.559812 4.892278 4.096370 1.809561 0.000000 2.062155 7.380674 10.795338 3.437951 4.647582 3.851599 2.191776 5.887762 3.333623 1.102510 7.170230 8.377323 6.074237 9.695008 8.477534 9.799914 8.744718 7.441402 11.125335 9.172895 11.475318 10.570558 5.031033 4.664857 4.093926 4.891519 2.557205 2.479667 3.668559 4.112839 0.000000 2.122898 6.909113 9.794452 2.745453 4.098078 3.279252 2.176794 4.972574 2.680416 1.111623 6.369037 7.388457 4.787947 8.808217 7.233115 9.169179 8.314443 6.051686 10.561836 9.004139 11.120917 10.407364 4.808202 4.226994 3.992798 4.074258 2.479736 3.095713 2.474778 3.667479 1.810398 0.000000 4.632640 4.538670 6.197363 2.491089 2.732253 3.064392 3.728073 2.143732 3.702657 4.257780 3.398972 3.924444 1.095323 5.410023 3.445295 6.176910 5.795304 2.198296 7.591388 6.927668 8.489013 8.195160 3.712221 3.231159 4.061683 2.729149 3.902898 4.616572 3.216146 4.534882 5.302559 3.854308 0.000000 8.688943 4.625171 2.551982 6.226426 5.480558 6.482295 7.611056 3.954399 7.506179 8.485089 3.421725 2.156587 3.453494 2.698080 1.094772 4.162196 4.895170 2.193071 5.172027 6.299523 6.506346 6.982857 5.941771 5.907918 7.088037 5.622462 7.691556 8.195626 7.172306 7.993247 9.521260 8.214439 4.375294 0.000000 6.985202 5.308312 4.972147 4.920125 4.745928 5.209268 6.238092 3.453180 5.837750 6.756827 3.898693 3.442296 2.180924 4.692908 2.171227 5.939836 6.154972 1.094807 7.203423 7.519806 8.395339 8.529104 5.548475 5.210926 6.113396 4.461132 6.345473 7.063626 5.226467 6.418865 7.809089 6.259082 2.532338 2.539367 0.000000 11.302041 4.623229 2.559175 8.642563 7.312301 8.891169 9.766461 6.316410 10.344853 11.095664 4.903562 4.168008 6.979707 2.704377 5.172815 2.155334 3.418607 6.504702 1.095040 3.931638 2.190652 3.453183 7.037855 7.536912 8.879085 8.241203 9.812283 9.812187 10.513269 10.735560 11.950021 11.268968 8.069521 5.066743 7.337816 0.000000 8.292788 2.582122 5.835712 5.981530 4.647760 6.373211 6.509025 4.826623 7.877355 7.987039 3.991051 4.848758 6.194415 4.693993 6.227947 3.454839 2.168061 6.794984 3.930646 1.093808 3.460300 2.191216 3.838721 4.663187 5.919862 6.330888 6.572923 6.084663 8.453440 8.351702 8.530279 8.554636 6.942380 6.977631 7.889669 5.024924 0.000000 12.057414 5.310158 4.977156 9.520214 8.116092 9.778322 10.401274 7.534732 11.302965 11.839104 6.165978 5.946029 8.528075 4.699959 7.205108 3.448030 3.906176 8.394091 2.172139 3.445251 1.094597 2.185021 7.559276 8.226300 9.502157 9.328557 10.436153 10.186893 11.683995 11.668562 12.546417 12.213720 9.557860 7.337356 9.355286 2.535810 4.363925 0.000000 10.754969 4.554886 6.200200 8.425637 7.055610 8.729829 9.026881 6.951262 10.249618 10.501314 5.817102 6.189191 8.208409 5.418710 7.601553 3.933513 3.420165 8.498069 3.436998 2.166908 2.186068 1.095279 6.293552 7.070315 8.259713 8.539347 9.065412 8.600425 10.804835 10.638704 11.052675 11.046637 9.093539 8.074869 9.567069 4.362192 2.523832 2.514739 0.000000 0.5859919 0.1404968 0.1190423 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= 244 244 244 244 244 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11782 LenP2D= 37588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.77D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.939267924510 -975.036077694334 -0.096809769823 -975.117983465985 -0.081905771651 -974.592579259867 0.525404206118 -975.210837877756 -0.618258617889 -975.250968068933 -0.040130191177 -975.253557295319 -0.002589226386 -975.253723297788 -0.000166002469 -975.253748224363 -0.000024926575 -975.253753993015 -0.000005768652 -975.253744524808 0.000009468208 -975.253751092661 -0.000006567853 -975.253749888361 0.000001204300 -975.253751227187 -0.000001338826 -975.253751265604 -0.000000038418 -975.253751266017 -0.000000000412 -975.253751266077 -0.000000000060 -975.253751266115 -0.000000000039 -975.253751266 18 9.713275217048e+02 -5.707484286177e+03 2.043846028532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95880215e-01 -8.41254521e-01 6.32228862e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009581709 -0.013939830 -0.009779300 -0.000260709 0.000186405 0.000427668 0.053051882 0.058966253 -0.021489310 0.004890831 -0.014518229 0.004387989 -0.008697117 -0.000624451 0.003122926 0.000569342 0.013541239 -0.000417654 -0.003572336 0.011849439 0.003822142 0.004111761 -0.002903320 0.000500667 0.004483750 -0.003695924 -0.008519600 -0.003272448 -0.008575324 0.005795187 -0.013575318 -0.004407013 0.004616926 0.007196916 0.004005740 -0.002797496 -0.010490133 0.002712613 0.003142989 -0.046876066 -0.051489539 0.018896344 0.006981800 0.007738605 -0.002844467 0.002337140 0.005317550 -0.001272848 -0.007018834 -0.013775770 0.003519917 -0.003717256 0.009892195 -0.000507373 0.007361947 0.006369524 -0.002748137 -0.000513100 0.001082631 -0.000012376 0.010672582 -0.001314148 -0.002517292 0.003140637 -0.013132254 0.001035071 -0.002742129 0.001553068 -0.001137658 -0.002271392 -0.000725558 -0.004579577 -0.000421920 -0.004228858 0.002137458 -0.002731299 -0.001806200 0.001203397 0.000377541 0.000129087 -0.001945115 0.002053324 -0.002752656 -0.002691614 0.003102257 0.005929569 -0.000163468 0.005196235 0.005463426 -0.001411191 0.000263497 0.002704963 0.007070067 0.000205612 0.004169929 0.005163548 -0.000242727 -0.002061759 -0.000333331 0.001304290 -0.001072765 -0.000169284 -0.001127318 0.003788627 -0.000137543 -0.001143309 0.000980891 0.000142380 -0.003489914 -0.001648467 0.001123537 0.003894468 -0.001132953 -0.000835817 0.000549222 -0.002576734 0.000202237 0.058966253 0.011323128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.265824865528 -975.265852370547 -0.000027505019 -975.265852315018 0.000000055528 -975.265852432139 -0.000000117121 -975.265852474253 -0.000000042113 -975.265852482383 -0.000000008130 -975.265852483058 -0.000000000676 -975.265852483099 -0.000000000041 -975.265852483082 0.000000000017 -975.265852483 9 9.705140707605e+02 -5.652310585257e+03 2.016720119898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839085 -18.761875 -18.745048 -14.004321 -9.993448 -9.989942 -9.989159 -9.943450 -9.942982 -9.937896 -9.932418 -9.931941 -9.931295 -9.930133 -9.929435 -9.927381 -9.926245 -9.923141 -9.922064 -9.918789 -9.918131 -9.917114 -1.023131 -0.939271 -0.935527 -0.851624 -0.805351 -0.793009 -0.729609 -0.717788 -0.704335 -0.701375 -0.686276 -0.654862 -0.610157 -0.600486 -0.591720 -0.590146 -0.555318 -0.536356 -0.517903 -0.513628 -0.502302 -0.462986 -0.453600 -0.444474 -0.434787 -0.431710 -0.427664 -0.424897 -0.419136 -0.416158 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13243 0.85934 0.95032 0.90178 1.20359 1.22658 0.96983 0.41005 0.40408 0.18676 1.13228 0.85937 0.94344 0.90942 1.07121 1.11515 1.26092 0.24907 0.29093 0.45334 1.13253 0.85916 0.97420 0.86740 1.21475 1.16271 0.98731 0.36239 0.32120 0.35751 1.15940 0.83089 0.82915 0.75654 0.90797 1.17773 0.92412 0.09312 0.37699 0.06315 1.17428 0.81413 0.72768 0.67837 0.80411 0.90798 0.93941 0.04257 0.16761 0.20443 1.17432 0.81419 0.73295 0.61790 0.90463 0.94144 0.79312 0.08520 0.21098 0.07382 1.17433 0.81420 0.73390 0.61038 0.85092 0.88028 0.90437 0.04469 0.16404 0.16776 1.17434 0.81384 0.75199 0.40434 0.89566 0.91928 0.78536 -0.16191 -0.14356 0.22310 1.17441 0.81415 0.74459 0.61331 0.81711 0.86434 0.90530 0.07328 0.14645 0.16910 1.17441 0.81414 0.74387 0.61556 0.90714 0.96169 0.71776 0.12713 0.19452 0.06303 1.17441 0.81359 0.76532 0.42259 0.94380 0.76504 0.83023 -0.00684 0.11847 0.19215 1.17428 0.81380 0.74803 0.44757 0.90744 0.91450 0.81136 -0.13032 -0.14094 0.24412 1.17439 0.81396 0.75292 0.59166 0.96112 0.90640 0.74068 0.20503 0.00094 0.22702 1.17452 0.81369 0.78032 0.34997 0.90328 0.88972 0.71109 0.07860 0.07549 0.18108 1.17438 0.81399 0.75345 0.58821 0.93697 0.93082 0.74197 0.08241 0.15451 0.21372 1.17429 0.81382 0.74940 0.45364 0.91843 0.90309 0.81029 -0.10579 -0.13311 0.24150 1.17443 0.81373 0.77296 0.34528 0.74948 0.96749 0.81931 0.05775 -0.09181 0.18987 1.17438 0.81411 0.75125 0.54104 0.91669 0.93460 0.76328 -0.01202 0.12343 0.24094 1.17440 0.81400 0.75551 0.56607 0.92333 0.94603 0.73680 0.12740 0.09338 0.21232 1.17433 0.81407 0.74942 0.54657 0.93443 0.91207 0.78702 0.06947 0.13482 0.24258 1.17439 0.81414 0.75256 0.54212 0.93803 0.90825 0.76535 0.14153 -0.02307 0.23742 1.17444 0.81412 0.75852 0.54155 0.91050 0.94153 0.74280 -0.02509 0.12113 0.23032 0.50943 0.26405 0.51078 0.25867 0.50949 0.28826 0.51331 0.25878 0.51357 0.27387 0.50990 0.29769 0.51204 0.29714 0.51551 0.26667 0.51565 0.26881 0.51207 0.29560 0.50988 0.20855 0.50938 0.20856 0.51516 0.25022 0.50915 0.21009 0.51104 0.22744 0.51479 0.24799 0.51483 0.24863 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244756 -0.285126 -0.239163 -0.119062 -0.460560 -0.348563 -0.344847 0.337546 -0.322048 -0.319249 -0.018766 0.210165 -0.374108 0.042246 -0.390425 0.174439 0.201495 -0.247694 -0.349224 -0.364778 -0.250712 -0.209810 0.226519 0.230555 0.202242 0.227910 0.212566 0.192409 0.190814 0.217818 0.215540 0.192327 0.281567 0.282064 0.234617 0.280760 0.261523 0.237225 0.236542 0.00000 -3.15408367e-01 -1.03943046e+00 4.83241774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8017 -2.6420 1.2283 3.0218 -137.6884 -122.8273 -128.2033 -20.4157 -5.0947 -3.3761 -8.1154 6.7457 1.3697 -20.4157 -5.0947 -3.3761 171.9562 -8.1545 -6.0018 4.1959 -39.0662 48.4488 -17.6867 0.8290 8.0651 19.6663 -9555.8982 -1930.2305 -432.6532 -537.7317 -422.8817 -184.6031 47.3582 -68.1857 73.0328 -1888.4764 -1593.6850 -462.8572 -63.4796 -27.2985 29.9928 0 -975.2658525 5.765E-9 6.63E-6 -6.0336055,5.0152553,1.0183502,-15.1785622,-3.7877914,-2.5100605 C01 [X(C18H17N1O3)] -0.3154084 -1.0394305 0.4832418 @ 0.000002152 0.000010354 0.000004004 0.000002908 -0.000001041 -0.000003400 0.000016003 0.000011182 -0.000006326 0.000005823 -0.000002305 -0.000003835 -0.000013061 0.000007290 -0.000004872 0.000000229 0.000000265 0.000014374 0.000001900 0.000009853 -0.000004188 0.000010640 -0.000006279 0.000001124 -0.000000267 0.000011311 0.000001335 -0.000000706 0.000007405 0.000001763 -0.000008965 -0.000004574 -0.000002742 0.000013673 0.000010711 -0.000003050 0.000005013 0.000010590 0.000003348 -0.000021997 -0.000035840 0.000012415 0.000003658 -0.000005274 0.000001815 0.000005184 0.000008594 -0.000004911 -0.000003678 -0.000004313 0.000002240 -0.000000773 -0.000007686 -0.000000144 0.000000491 -0.000011636 -0.000001547 -0.000006801 -0.000005078 -0.000000559 -0.000006215 -0.000006526 -0.000001929 -0.000002909 -0.000002967 -0.000002803 -0.000000091 -0.000000099 -0.000000682 -0.000002844 -0.000000711 -0.000000537 -0.000001319 0.000004632 -0.000002615 0.000001006 0.000001952 -0.000001982 -0.000000836 0.000002054 0.000001301 -0.000004158 0.000004048 0.000000948 0.000000815 0.000003000 0.000001465 0.000000385 0.000006013 -0.000000035 -0.000002886 0.000005011 0.000002504 0.000000376 0.000003445 -0.000001038 0.000004095 0.000002954 0.000002357 0.000005273 -0.000002409 0.000001426 0.000007082 0.000000807 0.000002381 0.000000353 -0.000007016 -0.000001001 -0.000002120 -0.000003549 -0.000001984 -0.000002814 -0.000007979 -0.000002114 -0.000004619 -0.000006187 -0.000002505 278.1974999999998 AuxInfo=1/0/N:21,22,18,13,19,15,20,6,7,9,10,5,8,16,12,17,14,11,4,3,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OOO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s2s8;s11;s8;s3s12;s12;s14;s2s16;s13s15;s16;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000207155 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,18,13,19,15,20,6,7,9,10,5,8,16,12,17,14,11,4,3,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OOO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s2s8;s11;s8;s3s12;s12;s14;s2s16;s13s15;s16;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5981.inp" -scrdir="/scratch/" chk=000207155-Freq.chk nprocshared=4 mem=3GB #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 000207155 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000039 0.092115 0.027504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.778943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.8105191047 254 596 254 78 78 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 39 39 39 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 0 278.1974999999998 AuxInfo=1/0/N:21,22,18,13,19,15,20,6,7,9,10,5,8,16,12,17,14,11,4,3,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OOO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s2s8;s11;s8;s3s12;s12;s14;s2s16;s13s15;s16;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.920210 0.000000 10.033816 4.204656 0.000000 2.904753 4.231855 7.383446 0.000000 4.307678 2.817826 6.254048 1.479916 0.000000 2.483607 4.702617 7.633962 1.487656 2.467734 0.000000 2.484765 5.198182 8.682229 1.485487 2.469757 2.440445 0.000000 5.306663 2.397310 4.909345 2.503279 1.526640 3.147259 3.799895 0.000000 1.472879 6.219881 8.933403 2.476186 3.813182 1.536579 2.871197 4.462431 0.000000 1.472312 6.597177 9.831108 2.472820 3.813470 2.868099 1.537808 4.936547 2.406088 0.000000 6.573093 1.410876 3.699494 3.800415 2.563317 4.275438 5.018123 1.419109 5.692106 6.260536 0.000000 7.671364 2.474526 2.421852 4.972121 3.885574 5.330280 6.278459 2.490361 6.641855 7.412821 1.421936 0.000000 5.375867 3.680532 5.117779 2.890717 2.566018 3.416840 4.247633 1.409867 4.377343 5.041424 2.415874 2.829309 0.000000 8.996362 2.931138 1.273521 6.299471 5.092367 6.601061 7.549216 3.847456 7.974702 8.764169 2.531327 1.485659 4.314950 0.000000 7.688378 3.750300 2.896720 5.155305 4.386431 5.471092 6.533322 2.860105 6.556448 7.452061 2.441740 1.420464 2.445405 2.523832 0.000000 9.206540 2.474602 2.419408 6.521480 5.168589 6.839730 7.615241 4.267724 8.321196 8.960536 2.850898 2.506534 5.119445 1.485232 3.826931 0.000000 8.265910 1.405574 3.694347 5.629721 4.220911 6.007257 6.570641 3.692993 7.534039 7.984372 2.428855 2.844099 4.843462 2.526505 4.263290 1.420781 0.000000 6.653888 4.213871 4.298455 4.297887 3.876694 4.652724 5.665154 2.469469 5.534260 6.395161 2.803961 2.448290 1.419781 3.809943 1.403283 4.953454 5.080290 0.000000 10.541343 3.747135 2.902414 7.895332 6.523851 8.173515 8.942137 5.685411 9.666558 10.315697 4.270517 3.831009 6.526632 2.529694 5.043700 1.421257 2.439305 6.268611 0.000000 8.817010 2.389704 4.891304 6.347846 4.951077 6.710837 7.068091 4.784824 8.244345 8.534272 3.689502 4.254251 6.056694 3.831680 5.671946 2.474616 1.411922 6.434383 2.837087 0.000000 10.987632 4.215845 4.304952 8.428884 7.023747 8.709813 9.322608 6.449505 10.236589 10.756048 5.091911 4.960633 7.471178 3.818366 6.272048 2.455677 2.811604 7.404679 1.403899 2.457623 0.000000 10.193926 3.681810 5.124855 7.741464 6.342538 8.054804 8.473579 6.067252 9.588619 9.938872 4.853843 5.125882 7.265581 4.323432 6.531207 2.838238 2.426626 7.471270 2.445980 1.406830 1.422700 0.000000 4.590856 2.456523 6.324935 2.165233 1.115744 2.677915 2.911869 2.168705 4.144698 4.297422 2.709284 4.108894 3.414799 5.096766 4.874201 4.894276 3.766492 4.602305 6.157719 4.269516 6.483985 5.667446 0.000000 4.805459 3.087839 6.590795 2.103112 1.108818 3.391434 2.542561 2.152312 4.573162 3.992373 3.002473 4.297420 3.112021 5.425394 4.837727 5.414711 4.417103 4.365203 6.722346 5.034106 7.149057 6.411085 1.775497 0.000000 2.771611 4.658334 7.916259 2.157949 2.775632 1.118835 2.742294 3.656077 2.178864 3.305833 4.549161 5.702234 4.239611 6.819758 6.073014 6.835423 5.871519 5.448738 8.084688 6.369980 8.460924 7.687674 2.521329 3.675497 0.000000 3.433010 4.413994 6.840833 2.124374 2.679748 1.105628 3.396633 2.789579 2.173640 3.858031 3.784499 4.633703 2.882348 5.896850 4.671640 6.282907 5.636949 3.912976 7.614258 6.495372 8.273806 7.776620 2.908815 3.734946 1.798504 0.000000 3.432446 5.294545 8.743925 2.122208 2.686440 3.397281 1.106820 3.955556 3.859846 2.171947 5.128869 6.368527 4.396101 7.619098 6.626397 7.678166 6.642029 5.778139 8.991350 7.127832 9.364778 8.518944 3.280600 2.290199 3.756606 4.226936 0.000000 2.770086 5.195772 8.994169 2.165151 2.789153 2.751444 1.119004 4.270480 3.310844 2.175620 5.300096 6.653082 4.977239 7.799218 7.103719 7.662773 6.488227 6.388337 8.912698 6.776440 9.134782 8.159609 2.794218 2.873706 2.578780 3.764100 1.801487 0.000000 2.123177 6.543904 8.870645 2.753172 4.102465 2.177174 3.286961 4.493191 1.111740 2.682552 5.799438 6.596108 4.066064 8.004301 6.282810 8.531651 7.874884 5.109658 9.914709 8.726163 10.609076 10.067984 4.672515 4.798534 3.099017 2.484645 4.079749 4.001066 0.000000 2.062160 6.795825 9.366253 3.440928 4.645694 2.191100 3.852824 5.199758 1.102308 3.333056 6.307275 7.186319 5.118784 8.448902 7.100478 8.781955 8.030773 6.149732 10.077946 8.705607 10.630102 10.000001 4.804916 5.500031 2.485894 2.559812 4.892278 4.096370 1.809560 0.000000 2.062155 7.380674 10.795338 3.437951 4.647582 3.851600 2.191777 5.887762 3.333624 1.102511 7.170230 8.377323 6.074237 9.695008 8.477535 9.799914 8.744718 7.441403 11.125335 9.172895 11.475319 10.570558 5.031033 4.664857 4.093926 4.891519 2.557205 2.479668 3.668560 4.112839 0.000000 2.122898 6.909114 9.794452 2.745453 4.098079 3.279252 2.176794 4.972574 2.680416 1.111624 6.369036 7.388457 4.787946 8.808216 7.233115 9.169178 8.314442 6.051685 10.561835 9.004139 11.120917 10.407364 4.808201 4.226994 3.992798 4.074257 2.479736 3.095714 2.474778 3.667479 1.810399 0.000000 4.632639 4.538671 6.197363 2.491089 2.732254 3.064392 3.728073 2.143732 3.702657 4.257780 3.398972 3.924444 1.095323 5.410023 3.445295 6.176910 5.795304 2.198296 7.591387 6.927668 8.489013 8.195160 3.712221 3.231159 4.061683 2.729149 3.902898 4.616572 3.216146 4.534882 5.302560 3.854307 0.000000 8.688942 4.625171 2.551981 6.226426 5.480557 6.482296 7.611056 3.954399 7.506179 8.485089 3.421725 2.156586 3.453495 2.698079 1.094772 4.162196 4.895169 2.193072 5.172027 6.299523 6.506345 6.982857 5.941771 5.907918 7.088036 5.622463 7.691556 8.195625 7.172306 7.993246 9.521260 8.214438 4.375294 0.000000 6.985201 5.308313 4.972147 4.920124 4.745928 5.209267 6.238092 3.453179 5.837749 6.756826 3.898693 3.442296 2.180924 4.692907 2.171227 5.939836 6.154972 1.094807 7.203423 7.519806 8.395339 8.529105 5.548474 5.210926 6.113395 4.461131 6.345472 7.063625 5.226466 6.418864 7.809089 6.259081 2.532337 2.539368 0.000000 11.302040 4.623229 2.559175 8.642563 7.312300 8.891170 9.766461 6.316411 10.344853 11.095664 4.903562 4.168007 6.979707 2.704378 5.172815 2.155334 3.418607 6.504702 1.095040 3.931639 2.190652 3.453184 7.037856 7.536912 8.879085 8.241203 9.812284 9.812187 10.513269 10.735560 11.950022 11.268967 8.069521 5.066743 7.337816 0.000000 8.292788 2.582122 5.835712 5.981530 4.647760 6.373211 6.509025 4.826623 7.877355 7.987039 3.991052 4.848758 6.194415 4.693994 6.227948 3.454839 2.168062 6.794985 3.930646 1.093808 3.460300 2.191216 3.838722 4.663187 5.919861 6.330889 6.572923 6.084662 8.453440 8.351702 8.530279 8.554636 6.942380 6.977631 7.889669 5.024925 0.000000 12.057414 5.310157 4.977156 9.520214 8.116091 9.778322 10.401274 7.534732 11.302964 11.839103 6.165978 5.946028 8.528076 4.699959 7.205107 3.448030 3.906176 8.394092 2.172139 3.445250 1.094597 2.185021 7.559276 8.226299 9.502156 9.328557 10.436153 10.186893 11.683995 11.668561 12.546417 12.213720 9.557859 7.337356 9.355286 2.535810 4.363924 0.000000 10.754969 4.554886 6.200200 8.425637 7.055610 8.729830 9.026882 6.951263 10.249618 10.501314 5.817103 6.189191 8.208410 5.418711 7.601554 3.933513 3.420165 8.498070 3.436998 2.166908 2.186069 1.095279 6.293553 7.070316 8.259714 8.539348 9.065413 8.600425 10.804836 10.638704 11.052675 11.046637 9.093539 8.074868 9.567069 4.362192 2.523833 2.514738 0.000000 C18H17NO3 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 0 278.1974999999998 AuxInfo=1/0/N:21,22,18,13,19,15,20,6,7,9,10,5,8,16,12,17,14,11,4,3,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:39OOO1NCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s2s8;s11;s8;s3s12;s12;s14;s2s16;s13s15;s16;s17;s19;s20s21;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s13;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5859919 0.1404968 0.1190423 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= 13861 NPrTT= 71389 LenC2= 11782 LenP2D= 37588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.77D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.957773605287 -975.044940765410 -0.087167160123 -975.111195047034 -0.066254281624 -974.616446655785 0.494748391249 -975.228172974315 -0.611726318530 -975.261060679947 -0.032887705632 -975.265384364398 -0.004323684451 -975.265722645805 -0.000338281407 -975.265746904234 -0.000024258430 -975.265754921371 -0.000008017137 -975.265886749012 -0.000131827641 -975.265892009237 -0.000005260224 -975.265889044988 0.000002964249 -975.265892297107 -0.000003252119 -975.265892423146 -0.000000126039 -975.265892423948 -0.000000000802 -975.265892424130 -0.000000000181 -975.265892424189 -0.000000000060 -975.265892424 18 9.705138473603e+02 -5.652310102847e+03 2.016719843957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 6.03D+02 1.27D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.15D+02 2.08D+00. 117 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.51D-01 6.75D-02. 117 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.66D-04 2.02D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 6.05D-08 2.19D-05. 10 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 7.00D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.36D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.621 20.682 236.078 -17.255 5.125 115.828 513.164 -2.666 509.467 -46.076 17.589 189.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4939.700S Thu Nov 9 11:22:25 2017 -18.83909 -18.76187 -18.74505 -14.00431 -9.99345 -9.98995 -9.98916 -9.94345 -9.94298 -9.93790 -9.93242 -9.93195 -9.93129 -9.93014 -9.92944 -9.92738 -9.92625 -9.92314 -9.92206 -9.91880 -9.91814 -9.91712 -1.02313 -0.93927 -0.93553 -0.85162 -0.80535 -0.79301 -0.72961 -0.71779 -0.70434 -0.70138 -0.68628 -0.65487 -0.61016 -0.60049 -0.59172 -0.59015 -0.55532 -0.53636 -0.51791 -0.51363 -0.50230 -0.46299 -0.45360 -0.44448 -0.43479 -0.43171 -0.42767 -0.42490 -0.41914 -0.41616 -0.40203 -0.39965 -0.39048 -0.37350 -0.36529 -0.36225 -0.36086 -0.35620 -0.35363 -0.35006 -0.34737 -0.33871 -0.32805 -0.32359 -0.32058 -0.31340 -0.30493 -0.29978 -0.26061 -0.24956 -0.24491 -0.23553 -0.21197 -0.20747 -0.20392 -0.17983 -0.10401 -0.06082 -0.05001 -0.03991 0.00717 0.04003 0.04867 0.07486 0.08249 0.08917 0.09335 0.09898 0.11096 0.11606 0.11968 0.12033 0.12326 0.12640 0.12974 0.13713 0.14155 0.14530 0.14693 0.15590 0.16107 0.16913 0.16959 0.17279 0.17850 0.18636 0.19399 0.19735 0.19952 0.20136 0.20784 0.21189 0.21886 0.22717 0.22841 0.23802 0.24136 0.24350 0.25821 0.26726 0.27363 0.27559 0.27919 0.28699 0.29744 0.30217 0.30632 0.31199 0.31721 0.32013 0.32358 0.33135 0.33637 0.34073 0.34394 0.34761 0.35434 0.35858 0.35992 0.36269 0.36988 0.37283 0.37952 0.38296 0.38683 0.38738 0.38899 0.39358 0.40677 0.41121 0.42251 0.43133 0.44154 0.44841 0.45374 0.45914 0.47317 0.48170 0.49259 0.49963 0.50210 0.51136 0.52600 0.54353 0.55637 0.57047 0.58759 0.58946 0.60351 0.61121 0.61422 0.63017 0.64257 0.66048 0.66803 0.67351 0.70502 0.71642 0.74004 0.76606 0.78255 0.80240 0.83140 0.84144 0.84588 0.86327 0.86873 0.87384 0.88957 0.89768 0.90675 0.91864 0.92995 0.93720 0.94440 0.95480 0.97363 0.98296 0.98758 1.00323 1.00507 1.01162 1.03669 1.05741 1.07240 1.09749 1.10787 1.11261 1.12193 1.12978 1.13773 1.13979 1.16549 1.18419 1.18836 1.19119 1.20634 1.22312 1.24275 1.27695 1.30099 1.33324 1.37883 1.45891 1.48869 1.49184 1.53572 1.68330 1.70631 1.76890 22.26264 22.42349 22.47570 22.49839 22.54566 22.54921 22.55552 22.57126 22.58967 22.62080 22.64185 22.64276 22.65807 22.67617 22.71359 22.71828 22.76521 22.79007 31.52949 41.52050 41.52922 41.56180 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244737 -0.285071 -0.239149 -0.118954 -0.460672 -0.348544 -0.344988 0.337350 -0.322117 -0.319266 -0.018985 0.210215 -0.373866 0.042222 -0.390338 0.174493 0.201523 -0.247747 -0.349245 -0.364766 -0.250682 -0.209829 0.226539 0.230604 0.202224 0.227926 0.212604 0.192426 0.190839 0.217832 0.215548 0.192340 0.281520 0.282071 0.234654 0.280739 0.261520 0.237209 0.236558 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 O O O N C C C C C C C C C C C C C C C C C C -0.244737 -0.285071 -0.239149 -0.118954 -0.003529 0.081607 0.060041 0.337350 0.086554 0.088623 -0.018985 0.210215 -0.092346 0.042222 -0.108267 0.174493 0.201523 -0.013094 -0.068506 -0.103245 -0.013473 0.026729 0.00000 3.13882388e-01 -1.07684976e+00 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