Gaussian 09 GINC-KIMIK2029 CBGUSER 000187400 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,16,15,14,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:38OOCC3C3C3CC3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s7;s4s5;s6s8;s2s3;s4;s3;s6s12;s5;s8s15;s7;s7;s7;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22327.inp" -scrdir="/scratch/" chk=000187400.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187400 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 10 11 11 12 12 13 13 13 14 15 15 16 17 17 17 18 18 18 3 37 11 38 4 11 13 9 12 6 9 15 10 14 8 17 18 19 10 16 20 21 22 23 14 24 25 26 27 28 16 29 30 31 32 33 34 35 36 1.444 0.9879 1.4311 0.9901 1.5185 1.5605 1.5279 1.3768 1.4283 1.419 1.429 1.4314 1.4294 1.4314 1.5179 1.5339 1.5339 1.1215 1.3763 1.4317 1.0886 1.0888 1.1037 1.1035 1.3712 1.0941 1.0995 1.0952 1.0959 1.089 1.371 1.0889 1.0891 1.0956 1.0951 1.0962 1.0962 1.0951 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 11 1 1 1 4 4 11 3 3 9 6 6 9 5 5 10 8 8 8 17 17 18 7 7 10 4 4 5 6 6 8 2 2 2 3 3 22 4 4 14 3 3 3 25 25 26 6 6 12 5 5 16 8 8 15 7 7 7 31 31 32 7 7 7 34 34 35 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 37 38 4 11 13 11 13 13 9 12 12 9 15 15 10 14 14 17 18 19 18 19 19 10 16 16 5 20 20 8 21 21 3 22 23 22 23 23 14 24 24 25 26 27 26 27 27 12 28 28 16 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 109.5353 109.1691 105.9333 106.1206 108.8761 111.7901 111.5786 112.1552 120.3142 119.595 120.0895 119.4378 118.8932 121.669 119.3767 118.9271 121.6962 110.4902 110.489 108.9062 111.3948 107.7234 107.7242 121.8738 118.5697 119.5565 120.4536 121.2256 118.3206 120.834 118.4543 120.7116 108.765 103.4942 109.3901 112.96 112.3647 109.4551 120.457 118.2642 121.2789 110.318 112.2014 111.8979 107.1091 107.2744 107.7926 120.6348 118.6635 120.7017 120.5828 118.6583 120.759 120.7567 118.7758 120.4674 111.9098 111.176 111.1713 107.38 107.2424 107.7442 111.1707 111.1756 111.9081 107.7468 107.2421 107.3805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 1 1 11 11 13 13 1 1 1 4 4 4 13 13 13 1 1 1 4 4 4 11 11 11 3 3 12 12 3 3 9 9 9 9 15 15 6 6 15 15 6 6 9 9 5 5 14 14 5 5 10 10 17 17 18 18 19 19 8 8 8 18 18 18 19 19 19 8 8 8 17 17 17 19 19 19 7 7 16 16 7 7 10 10 4 4 24 24 5 5 29 29 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 15 3 3 3 11 11 11 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 12 12 12 12 6 6 6 6 9 9 9 9 15 15 15 15 10 10 10 10 14 14 14 14 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 16 16 16 16 14 14 14 14 16 16 16 16 4 11 13 3 22 23 9 12 9 12 9 12 2 22 23 2 22 23 2 22 23 25 26 27 25 26 27 25 26 27 5 20 5 20 14 24 14 24 10 14 10 14 4 20 4 20 16 29 16 29 8 21 8 21 12 28 12 28 10 16 10 16 10 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 21 6 21 15 30 15 30 6 28 6 28 8 30 8 30 178.4589 -62.5711 58.3384 -63.1719 176.4826 59.894 173.5952 -6.8221 58.4381 -121.9792 -68.0641 111.5187 13.9004 128.2049 -107.3611 128.9426 -116.7529 7.6812 -104.8697 9.4347 133.8688 54.9438 174.2808 -64.4036 -61.6211 57.7159 179.0315 172.0765 -68.5864 52.7292 179.7717 -0.0732 0.1909 -179.654 -179.7916 0.1881 -0.2078 179.7719 179.9627 -0.0723 -0.0312 179.9339 -0.0521 179.7973 179.9416 -0.209 0.0258 -179.9708 -179.9679 0.0355 0.0158 -179.9877 -179.9482 0.0482 0.0564 -179.8863 -179.9794 0.0779 61.8621 -118.1392 -61.8738 118.1249 179.994 -0.0073 -64.4882 175.4402 55.4051 58.7235 -61.3482 178.6168 176.6587 56.587 -63.4481 -55.4016 -175.4394 64.4896 -178.614 61.3483 -58.7227 63.4514 -56.5863 -176.6574 -179.9957 0.0079 0.0057 -179.9907 179.9898 -0.0095 -0.0115 179.9892 0.0818 -179.9767 -179.8973 0.0443 -0.0045 179.9948 179.9921 -0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9645 LenP2D= 31200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00219 0.00280 0.00311 0.00350 0.00428 0.00581 0.01262 0.01415 0.01523 0.01702 0.01719 0.01737 0.01895 0.01919 0.01981 0.02022 0.02079 0.02088 0.02105 0.02153 0.02208 0.02233 0.03884 0.04879 0.04959 0.05381 0.05434 0.05472 0.05512 0.05533 0.05613 0.05635 0.05788 0.06153 0.07241 0.09904 0.11625 0.12230 0.14530 0.15224 0.15506 0.15897 0.15956 0.15971 0.15999 0.16000 0.16001 0.16003 0.16014 0.16022 0.16035 0.16134 0.16183 0.16806 0.16941 0.17121 0.18348 0.18939 0.20171 0.22268 0.22593 0.23378 0.23439 0.23975 0.24394 0.24848 0.24913 0.25986 0.28557 0.28886 0.29223 0.29891 0.30990 0.31404 0.32934 0.33266 0.33720 0.33879 0.34031 0.34110 0.34147 0.34169 0.34206 0.34224 0.34256 0.34320 0.34723 0.34895 0.34922 0.34926 0.34944 0.34957 0.35566 0.38376 0.38838 0.39026 0.39980 0.40305 0.41619 0.42237 0.44029 0.47267 0.48222 0.49296 0.49383 0.49901 0.78339 RFO step: Lambda=-1.92584919D-07. 1 2 0.00135040 0.00000078 0.00000045 0.00000005 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 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 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 2.78732 1.88297 2.79324 1.87113 2.89638 2.94678 2.92643 2.64760 2.71172 2.73740 2.70770 2.70830 2.70651 2.71038 2.89543 2.93398 2.93241 2.09581 2.64854 2.71444 2.07446 2.07441 2.09288 2.08127 2.63595 2.06457 2.08280 2.08859 2.09262 2.07291 2.63844 2.07317 2.07335 2.08985 2.09022 2.08793 2.08781 2.09015 2.08976 1.84899 1.91145 1.88762 1.86407 1.89535 1.90477 1.95677 1.95184 2.10876 2.09528 2.07861 2.08184 2.06566 2.13568 2.08226 2.06440 2.13653 1.94575 1.95377 1.87504 1.93347 1.87608 1.87564 2.12495 2.09375 2.06447 2.11855 2.10815 2.05645 2.12538 2.06040 2.09740 1.92570 1.94448 1.82641 1.94365 1.90814 1.91167 2.10696 2.05538 2.12081 1.90458 1.95942 1.93404 1.89218 1.87639 1.89495 2.11600 2.07415 2.09303 2.10818 2.07783 2.09718 2.12042 2.07111 2.09166 1.93545 1.93079 1.94133 1.88273 1.88046 1.89104 1.94114 1.92945 1.93868 1.89100 1.88114 1.88031 -2.71275 -0.66467 1.44303 1.37553 -0.79278 -2.85697 -3.03865 0.13834 1.22284 -1.88336 -0.94947 2.22751 0.90552 3.07430 -1.09403 2.94224 -1.17215 0.94269 -1.16574 1.00305 3.11790 1.02146 3.11962 -1.04141 -1.06318 1.03498 -3.12606 3.07405 -1.11097 1.01117 -3.11038 0.04018 -0.00385 -3.13647 3.11137 -0.04030 0.00456 3.13608 -3.13968 -0.00060 0.00105 3.14013 0.00192 3.13480 -3.13877 -0.00589 -0.00172 -3.14095 3.13898 -0.00025 0.00085 3.14068 -3.13812 0.00171 0.00134 -3.13720 3.14034 0.00180 1.13272 -2.00271 -1.04409 2.10366 -3.09927 0.04849 -1.10085 3.09407 0.99150 1.08728 -1.00098 -3.10356 3.13177 1.04350 -1.05907 -0.98606 -3.08756 1.10917 3.11351 1.01201 -1.07444 1.06875 -1.03275 -3.11920 -3.13758 0.00581 -0.00205 3.14134 3.13702 -0.00581 0.00138 -3.14145 -0.00335 3.13516 -3.13448 0.00403 0.00052 -3.13983 3.13972 -0.00062 0.00004 -0.00019 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00011 0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00009 0.00000 0.00005 -0.00003 -0.00008 0.00000 0.00005 0.00000 0.00007 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00005 -0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00005 0.00007 0.00008 0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00004 -0.00006 -0.00003 -0.00001 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 0.00001 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 0.00019 -0.00003 -0.00027 0.00002 -0.00007 -0.00001 -0.00004 0.00002 0.00007 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 0.00008 -0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00006 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00010 0.00014 0.00014 -0.00012 -0.00010 -0.00002 0.00016 -0.00007 0.00012 -0.00009 -0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00014 0.00004 -0.00009 0.00011 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00003 0.00001 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0.00000 -0.00003 0.00004 0.00007 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00005 0.00002 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00014 0.00010 0.00022 -0.00028 -0.00025 0.00007 0.00026 -0.00005 0.00018 -0.00015 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00012 -0.00013 0.00004 -0.00010 0.00006 0.00002 -0.00005 0.00007 -0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00003 0.00009 0.00020 -0.00004 -0.00011 -0.00011 -0.00003 0.00002 0.00001 -0.00004 -0.00020 0.00011 0.00012 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00007 -0.00003 -0.00001 0.00002 0.00005 0.00004 0.00003 0.00000 -0.00011 0.00002 0.00002 0.00003 -0.00009 -0.00004 -0.00039 -0.00072 -0.00078 -0.00083 0.00144 0.00167 0.00161 0.00184 0.00143 0.00166 0.00013 0.00037 0.00019 0.00027 0.00052 0.00033 0.00063 0.00087 0.00069 -0.00090 -0.00094 -0.00080 -0.00116 -0.00121 -0.00107 -0.00142 -0.00147 -0.00132 0.00021 0.00026 -0.00002 0.00003 -0.00018 -0.00030 0.00004 -0.00007 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00007 0.00000 -0.00006 0.00001 0.00009 0.00000 0.00007 -0.00005 -0.00016 -0.00007 -0.00018 -0.00002 0.00006 0.00001 0.00008 -0.00211 -0.00254 -0.00197 -0.00240 -0.00195 -0.00238 0.00053 0.00056 0.00054 0.00037 0.00041 0.00039 0.00037 0.00041 0.00039 0.00036 0.00030 0.00033 0.00037 0.00032 0.00035 0.00035 0.00030 0.00033 -0.00034 -0.00022 0.00009 0.00020 0.00033 0.00037 -0.00008 -0.00005 -0.00002 -0.00009 0.00010 0.00002 0.00004 0.00000 -0.00004 -0.00008 2.78759 1.88284 2.79300 1.87115 2.89629 2.94676 2.92636 2.64762 2.71183 2.73739 2.70769 2.70829 2.70649 2.71038 2.89540 2.93402 2.93248 2.09579 2.64853 2.71446 2.07443 2.07442 2.09293 2.08129 2.63593 2.06454 2.08283 2.08855 2.09263 2.07291 2.63842 2.07317 2.07334 2.08984 2.09020 2.08791 2.08779 2.09014 2.08976 1.84884 1.91156 1.88783 1.86379 1.89510 1.90484 1.95703 1.95180 2.10894 2.09513 2.07858 2.08188 2.06564 2.13566 2.08226 2.06440 2.13652 1.94587 1.95364 1.87508 1.93337 1.87614 1.87566 2.12490 2.09382 2.06445 2.11853 2.10812 2.05650 2.12541 2.06041 2.09737 1.92579 1.94467 1.82638 1.94354 1.90802 1.91164 2.10698 2.05539 2.12077 1.90438 1.95953 1.93416 1.89220 1.87635 1.89494 2.11599 2.07418 2.09301 2.10821 2.07782 2.09715 2.12041 2.07113 2.09165 1.93538 1.93076 1.94132 1.88275 1.88051 1.89108 1.94117 1.92945 1.93856 1.89102 1.88116 1.88035 -2.71284 -0.66472 1.44263 1.37481 -0.79357 -2.85780 -3.03721 0.14001 1.22445 -1.88152 -0.94804 2.22917 0.90565 3.07468 -1.09384 2.94252 -1.17164 0.94303 -1.16511 1.00392 3.11859 1.02057 3.11868 -1.04221 -1.06434 1.03377 -3.12713 3.07263 -1.11244 1.00985 -3.11017 0.04045 -0.00387 -3.13644 3.11119 -0.04059 0.00460 3.13601 -3.13967 -0.00056 0.00104 3.14015 0.00190 3.13473 -3.13877 -0.00595 -0.00171 -3.14086 3.13898 -0.00018 0.00081 3.14053 -3.13819 0.00153 0.00133 -3.13714 3.14035 0.00188 1.13061 -2.00525 -1.04607 2.10126 -3.10122 0.04610 -1.10033 3.09463 0.99204 1.08765 -1.00058 -3.10317 3.13214 1.04391 -1.05868 -0.98571 -3.08726 1.10951 3.11388 1.01233 -1.07409 1.06910 -1.03245 -3.11887 -3.13792 0.00559 -0.00197 3.14154 3.13735 -0.00545 0.00129 -3.14150 -0.00336 3.13507 -3.13439 0.00405 0.00055 -3.13982 3.13968 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000026 0.005819 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.375085e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 10 11 11 12 12 13 13 13 14 15 15 16 17 17 17 18 18 18 3 37 11 38 4 11 13 9 12 6 9 15 10 14 8 17 18 19 10 16 20 21 22 23 14 24 25 26 27 28 16 29 30 31 32 33 34 35 36 1.475 0.9964 1.4781 0.9902 1.5327 1.5594 1.5486 1.401 1.435 1.4486 1.4329 1.4332 1.4322 1.4343 1.5322 1.5526 1.5518 1.1091 1.4015 1.4364 1.0978 1.0977 1.1075 1.1014 1.3949 1.0925 1.1022 1.1052 1.1074 1.0969 1.3962 1.0971 1.0972 1.1059 1.1061 1.1049 1.1048 1.1061 1.1059 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 11 1 1 1 4 4 11 3 3 9 6 6 9 5 5 10 8 8 8 17 17 18 7 7 10 4 4 5 6 6 8 2 2 2 3 3 22 4 4 14 3 3 3 25 25 26 6 6 12 5 5 16 8 8 15 7 7 7 31 31 32 7 7 7 34 34 35 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 37 38 4 11 13 11 13 13 9 12 12 9 15 15 10 14 14 17 18 19 18 19 19 10 16 16 5 20 20 8 21 21 3 22 23 22 23 23 14 24 24 25 26 27 26 27 27 12 28 28 16 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 105.9391 109.5183 108.1526 106.8032 108.5957 109.1352 112.1147 111.8324 120.8231 120.0506 119.0958 119.2807 118.3535 122.3657 119.3046 118.2812 122.4141 111.4833 111.9427 107.4319 110.7798 107.4915 107.4664 121.7507 119.9629 118.2855 121.384 120.788 117.8262 121.7755 118.0524 120.172 110.3345 111.4102 104.6458 111.3628 109.3282 109.5304 120.7198 117.7645 121.5132 109.1243 112.2668 110.8123 108.4142 107.509 108.5729 121.2381 118.8401 119.9216 120.7899 119.0507 120.1593 121.4909 118.6659 119.8431 110.8932 110.6261 111.2297 107.8726 107.7426 108.3486 111.2192 110.5492 111.0779 108.3463 107.7812 107.734 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 37 37 37 38 38 38 1 1 11 11 13 13 1 1 1 4 4 4 13 13 13 1 1 1 4 4 4 11 11 11 3 3 12 12 3 3 9 9 9 9 15 15 6 6 15 15 6 6 9 9 5 5 14 14 5 5 10 10 17 17 18 18 19 19 8 8 8 18 18 18 19 19 19 8 8 8 17 17 17 19 19 19 7 7 16 16 7 7 10 10 4 4 24 24 5 5 29 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 3 3 3 11 11 11 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 12 12 12 12 6 6 6 6 9 9 9 9 15 15 15 15 10 10 10 10 14 14 14 14 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 10 10 16 16 16 16 14 14 14 14 16 16 16 4 11 13 3 22 23 9 12 9 12 9 12 2 22 23 2 22 23 2 22 23 25 26 27 25 26 27 25 26 27 5 20 5 20 14 24 14 24 10 14 10 14 4 20 4 20 16 29 16 29 8 21 8 21 12 28 12 28 10 16 10 16 10 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 6 21 6 21 15 30 15 30 6 28 6 28 8 30 8 -155.429 -38.083 82.6793 78.8121 -45.423 -163.6924 -174.1016 7.9263 70.0636 -107.9085 -54.4008 127.6271 51.8823 176.1447 -62.6835 168.5781 -67.1595 54.0123 -66.7919 57.4705 178.6422 58.5256 178.7413 -59.6686 -60.9157 59.2999 -179.11 176.1302 -63.6541 57.936 -178.2117 2.3022 -0.2205 -179.7065 178.2685 -2.3087 0.2614 179.6842 -179.8903 -0.0341 0.0601 179.9162 0.11 179.6107 -179.8383 -0.3376 -0.0984 -179.9632 179.8503 -0.0144 0.0489 179.9478 -179.801 0.0979 0.077 -179.7482 179.9284 0.1032 64.9001 -114.7466 -59.8222 120.5311 -177.5751 2.7781 -63.0743 177.2771 56.8085 62.2965 -57.3521 -177.8207 179.4369 59.7883 -60.6803 -56.4972 -176.9043 63.5509 178.391 57.9839 -61.5609 61.2351 -59.172 -178.7168 -179.7701 0.3331 -0.1177 179.9855 179.7378 -0.333 0.079 -179.9919 -0.1917 179.6317 -179.5926 0.2308 0.0296 -179.8987 179.8929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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0.25501 0.51549 0.26831 0.51558 0.26989 0.48047 0.15716 0.48181 0.16534 0.8920 -0.5160 -0.4981 1.1446 -103.1050 -100.7476 -112.0458 -0.9588 5.5054 2.4525 2.1945 4.5519 -6.7463 -0.9588 5.5054 2.4525 49.6561 4.0435 5.4973 -3.9410 20.6387 -35.5607 -7.3876 8.6040 2.6159 -13.7501 -7467.0348 -787.6399 -559.5784 -265.7909 285.4027 -52.0383 3.1415 32.2139 14.1428 -1322.7768 -1390.8172 -249.3741 69.3923 0.9451 -50.1089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,16,15,14,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:38OOCC3C3C3CC3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s7;s4s5;s6s8;s2s3;s4;s3;s6s12;s5;s8s15;s7;s7;s7;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783120 0.000000 1.474986 2.493674 0.000000 2.435855 3.819034 1.532699 0.000000 4.900327 5.914459 3.879064 2.471213 0.000000 5.052969 6.532795 4.403971 2.871751 1.448570 0.000000 8.938890 10.190613 8.181373 6.668949 4.412058 3.889251 0.000000 7.480320 8.688256 6.666758 5.165305 2.880167 2.475821 1.532198 0.000000 3.756523 4.576718 2.551998 1.401048 1.432853 2.486307 5.844758 4.312712 0.000000 6.446748 7.927585 5.835986 4.303715 2.486065 1.432222 2.563602 1.401549 3.790542 0.000000 2.436604 1.478120 1.559370 2.519466 4.462616 5.113236 8.719008 7.218093 3.168025 6.493056 0.000000 2.721621 4.709058 2.571205 1.434981 2.845195 2.465338 6.327685 4.941154 2.444868 3.784986 3.531236 0.000000 2.455713 3.071484 1.548599 2.556251 4.449151 5.213274 8.783256 7.265857 3.086321 6.600905 2.574085 3.716194 0.000000 4.113584 5.984193 3.856938 2.459657 2.474723 1.434270 5.075448 3.795944 2.828950 2.512096 4.698230 1.394887 4.879762 0.000000 6.219814 6.921689 5.062665 3.791401 1.433168 2.474711 3.864054 2.471420 2.511101 2.830227 5.482187 4.277991 5.405434 3.776399 0.000000 7.357353 8.216822 6.312748 4.931229 2.460065 2.836813 2.570866 1.436422 3.781951 2.436315 6.754965 5.116053 6.722213 4.270713 1.396200 0.000000 9.449557 10.598337 8.778469 7.277216 5.191440 4.502487 1.552596 2.549632 6.577799 3.178519 9.141878 6.796848 9.590831 5.505123 4.798219 3.617098 0.000000 9.400636 10.984909 8.789682 7.272808 5.207667 4.484875 1.551766 2.555883 6.594005 3.144465 9.543742 6.769195 9.306601 5.465907 4.842961 3.666895 2.555002 0.000000 9.597597 10.664407 8.712698 7.242718 4.845579 4.619284 1.109054 2.143770 6.255355 3.439495 9.188435 7.084471 9.197525 5.919676 3.984289 2.589157 2.162324 2.161266 0.000000 4.182678 4.438277 2.773865 2.177727 2.174071 3.469078 6.442032 4.936118 1.097755 4.657244 3.133717 3.450514 2.898004 3.926520 2.723059 4.113081 7.237686 7.267335 6.690082 0.000000 6.837402 8.526259 6.437699 4.929326 3.470416 2.176008 2.782153 2.171605 4.659368 1.097730 7.138992 4.117407 7.297253 2.728038 3.927836 3.440793 3.084001 3.006914 3.834379 5.607266 0.000000 3.416430 2.146294 2.217298 2.842255 4.239636 5.149861 8.481666 6.986824 2.973764 6.464577 1.107506 4.060185 2.825029 5.042210 5.014077 6.330158 8.946691 9.416396 8.828436 2.613990 7.237901 0.000000 2.692748 2.054523 2.186663 2.700975 4.506338 4.928692 8.494506 7.049119 3.432577 6.241482 1.101362 3.344831 3.518922 4.408932 5.588643 6.741373 8.739721 9.363927 9.035530 3.643023 6.787258 1.804195 0.000000 2.272524 4.611037 2.735607 2.171039 3.937243 3.463880 7.247017 5.923483 3.419372 4.683678 3.700597 1.092522 3.941497 2.175415 5.370229 6.187862 7.631885 7.591470 8.062558 4.335930 4.836476 4.469255 3.440261 0.000000 2.680147 4.024851 2.175156 2.801204 4.561331 5.167040 8.684140 7.210126 3.377073 6.497600 3.519336 3.694552 1.102169 4.772859 5.547901 6.772329 9.589117 9.027914 9.135361 3.375036 7.125205 3.847876 4.340593 3.866105 0.000000 3.435433 3.546479 2.217385 2.837847 4.163995 5.186594 8.477497 6.967559 2.834874 6.506087 2.883778 4.180586 1.105236 5.157461 4.868198 6.229583 9.353114 9.087983 8.767804 2.283569 7.327794 2.691496 3.872067 4.640554 1.790507 0.000000 2.717351 2.741096 2.200691 3.517470 5.519060 6.274338 9.877796 8.356282 4.125475 7.676635 2.817142 4.601026 1.107369 5.852922 6.451645 7.789782 10.655268 10.411499 10.285801 3.846145 8.349649 3.145071 3.828158 4.642927 1.781976 1.796516 0.000000 4.719771 6.771085 4.732567 3.453619 3.467443 2.185916 5.183188 4.139114 3.925874 2.742372 5.570293 2.162281 5.798268 1.096939 4.656201 4.910468 5.445737 5.381043 6.150542 5.023447 2.498814 6.012492 5.167412 2.513188 5.608230 6.170464 6.722948 0.000000 6.479634 6.822443 5.172920 4.140004 2.187349 3.468841 4.736601 3.464311 2.744447 3.927276 5.455617 4.920798 5.296218 4.657736 1.097073 2.166114 5.682856 5.742115 4.657551 2.496603 5.024905 4.803799 5.713212 5.991963 5.544054 4.567185 6.271113 5.614298 0.000000 8.341716 9.031313 7.222350 5.907890 3.453217 3.933941 2.752257 2.186115 4.670649 3.424445 7.588290 6.187866 7.521505 5.367879 2.162810 1.097167 3.814078 3.886562 2.304151 4.816373 4.342200 7.052357 7.617728 7.266496 7.595020 6.916494 8.565278 5.990510 2.493358 0.000000 9.025261 10.333007 8.509726 7.013112 5.194185 4.246311 2.204141 2.838453 6.516073 2.949126 8.910390 6.339037 9.436230 5.004513 5.105940 4.106729 1.105901 2.831297 3.093850 7.303408 2.519694 8.845331 8.426133 7.066563 9.406905 9.325227 10.483417 4.760297 6.089517 4.544455 0.000000 10.533200 11.703549 9.875163 8.368494 6.255030 5.568540 2.200890 3.509956 7.655596 4.204090 10.246786 7.863491 10.663513 6.547129 5.777516 4.512196 1.106096 2.787465 2.503352 8.292122 4.005042 10.038909 9.839299 8.676445 10.633245 10.409347 11.734884 6.414581 6.611680 4.523864 1.788096 0.000000 9.388217 10.258922 8.631090 7.186282 5.097356 4.604685 2.207639 2.793752 6.419715 3.482071 8.811207 6.838080 9.489181 5.653254 4.618912 3.535563 1.104883 3.523907 2.517651 6.993313 3.601345 8.535669 8.372654 7.704756 9.613529 9.196814 10.521567 5.723004 5.401047 3.659685 1.785638 1.792665 0.000000 9.294619 10.926510 8.642479 7.170445 5.119062 4.567091 2.206724 2.799323 6.441177 3.421197 9.506582 6.781818 8.982896 5.578526 4.694100 3.619951 3.524074 1.104821 2.519982 7.039801 3.479752 9.355640 9.452051 7.626515 8.623179 8.722101 10.086532 5.607631 5.504310 3.788630 3.850074 3.802845 4.382713 0.000000 10.490951 12.056366 9.885630 8.365307 6.267612 5.555684 2.199148 3.513533 7.668697 4.180405 10.608395 7.841962 10.406946 6.517187 5.811715 4.548604 2.791047 1.106057 2.496967 8.316022 3.950671 10.460396 10.400760 8.644094 10.127654 10.169094 11.512490 6.364395 6.658540 4.579539 3.170584 2.566183 3.802444 1.792558 0.000000 8.983799 10.756404 8.534003 7.020464 5.222824 4.238230 2.205717 2.852860 6.545277 2.921108 9.349964 6.319529 9.148346 4.970421 5.160505 4.161504 2.827852 1.105856 3.094474 7.346174 2.429026 9.350255 9.107652 7.031959 8.823491 9.061414 10.238409 4.692474 6.157754 4.615199 2.655032 3.156313 3.850607 1.785991 1.786452 0.000000 0.996424 2.184142 1.993905 3.245443 5.708023 5.942121 9.820072 8.349953 4.482552 7.343311 2.394209 3.634683 2.782530 5.024122 6.979127 8.165330 10.281361 10.341936 10.456837 4.755172 7.745397 3.443018 2.685329 3.139535 3.199723 3.760724 2.657754 5.612271 7.149469 9.122132 9.858820 11.373267 10.156248 10.252351 11.429952 9.936233 0.000000 3.296974 0.990159 2.829452 4.231023 6.227954 6.999365 10.593046 9.071830 4.827617 8.402697 2.035494 5.289494 2.883802 6.562246 7.125561 8.475909 11.106790 11.379018 10.994822 4.489715 9.074688 2.341304 2.876214 5.269301 3.881358 3.217754 2.311072 7.415694 6.892957 9.226976 10.913879 12.209052 10.769024 11.238544 12.457755 11.213872 2.724090 0.000000 1.2224300 0.1658409 0.1589119 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9585 LenP2D= 30919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.33D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.749179061827 -770.866730155618 -0.117551093791 -771.101272577876 -0.234542422258 -771.111813964043 -0.010541386167 -771.118150653277 -0.006336689234 -771.119066875702 -0.000916222425 -771.119116011306 -0.000049135604 -771.119120471941 -0.000004460635 -771.119364848401 -0.000244376461 -771.119365246721 -0.000000398320 -771.119365167153 0.000000079569 -771.119365469932 -0.000000302779 -771.119365478047 -0.000000008115 -771.119365478580 -0.000000000533 -771.119365478726 -0.000000000146 -771.119365478705 0.000000000021 -771.119365479 16 7.679986565951e+02 -4.345805898123e+03 1.531778683259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.50955088e-01 -2.03021467e-01 -1.95974111e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002391166 0.026200527 -0.005678439 -0.025018460 0.003482903 0.017306320 0.005361765 -0.003733781 -0.004026024 -0.011085292 0.008311946 -0.002050244 -0.006001772 -0.016936255 -0.000104369 0.007489474 0.016793131 0.000102039 0.003274489 -0.005952565 0.000125934 0.013861298 -0.016048995 0.000727816 0.011408503 -0.006199314 0.000506498 -0.011735225 0.007270503 -0.000512174 0.001788622 -0.013896215 0.005425243 -0.015756453 0.004913920 -0.000806449 0.001643788 -0.001570295 -0.008476794 0.016020224 -0.000362309 0.000690636 -0.016998686 -0.001881047 -0.000651346 0.011917658 0.003298139 0.000404760 0.003329250 -0.000165160 0.004726232 0.003689648 -0.000275825 -0.004408029 -0.004726580 0.006261952 -0.000243049 -0.002226668 -0.005798964 0.000151186 0.001678994 0.005269648 0.000022794 0.004296716 -0.000709129 -0.002394549 0.005182331 -0.001897582 -0.001936163 0.000579216 -0.001804336 0.000150277 0.001976190 0.002843992 -0.001464259 0.002524834 -0.005978126 0.000374177 -0.007767807 -0.001389014 0.002426913 0.001760532 0.004863215 -0.000030580 -0.002014075 -0.005108741 -0.000003164 0.003423154 -0.003692074 0.000175172 -0.002961696 0.005983002 -0.001192277 0.007503339 0.000517253 0.000027394 -0.002034937 -0.003012845 0.004716393 -0.001655924 -0.003129422 -0.004796328 0.007451601 0.000522317 0.000534747 -0.003017477 0.005947422 0.000788847 -0.001868927 -0.002566796 -0.000304859 0.001099519 -0.000371079 -0.000304282 0.026200527 0.006924590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.135044820936 -771.135062845631 -0.000018024695 -771.135062810134 0.000000035496 -771.135062935844 -0.000000125710 -771.135062945817 -0.000000009973 -771.135062948009 -0.000000002192 -771.135062948142 -0.000000000133 -771.135062948164 -0.000000000022 -771.135062948171 -0.000000000007 -771.135062948 9 7.671448561373e+02 -4.309914571083e+03 1.514323633321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 -18.780537 -18.751269 -9.967370 -9.953309 -9.912688 -9.912631 -9.911425 -9.908789 -9.907468 -9.904414 -9.903451 -9.902020 -9.900143 -9.898430 -9.895855 -9.893772 -9.882235 -9.882138 -0.950253 -0.918282 -0.792780 -0.756518 -0.723070 -0.707278 -0.685108 -0.659614 -0.638997 -0.632033 -0.611749 -0.579651 -0.552204 -0.542852 -0.526682 -0.497966 -0.472982 -0.457062 -0.452688 -0.440237 -0.419535 -0.407623 -0.406153 -0.396694 -0.386851 -0.380111 -0.370033 -0.368710 -0.365167 -0.355996 -0.342978 -0.339342 -0.336178 -0.333301 -0.330461 -0.309789 -0.299926 -0.296191 -0.293310 -0.281458 -0.279744 -0.276087 -0.272859 -0.251385 -0.245331 -0.217939 -0.210620 -0.187198 -0.067118 -0.036027 -0.007777 0.017035 0.051771 0.072949 0.079554 0.091385 0.103516 0.109562 0.111853 0.113055 0.113864 0.117436 0.122706 0.125737 0.135014 0.140308 0.141794 0.150021 0.160035 0.168963 0.171616 0.176795 0.182435 0.187469 0.189710 0.196042 0.201562 0.204485 0.206821 0.216422 0.220565 0.223171 0.230206 0.233926 0.254578 0.265855 0.268196 0.276621 0.282322 0.285513 0.294742 0.296665 0.306635 0.312163 0.318533 0.324825 0.327664 0.332618 0.342802 0.345453 0.354823 0.358015 0.361405 0.371574 0.377931 0.389553 0.390748 0.395114 0.403320 0.405295 0.409259 0.412425 0.424592 0.427342 0.442505 0.446405 0.451964 0.467137 0.471337 0.492061 0.498912 0.519603 0.535451 0.537317 0.545004 0.547920 0.551724 0.578063 0.584047 0.590525 0.606475 0.640932 0.645917 0.653133 0.663500 0.675554 0.687787 0.709209 0.760864 0.767049 0.791280 0.826479 0.836126 0.846075 0.856167 0.864859 0.893768 0.905890 0.933584 0.943012 0.952029 0.953300 0.958960 0.966841 0.972986 0.996497 1.013162 1.031964 1.045972 1.085572 1.085709 1.089478 1.098829 1.110976 1.117390 1.128435 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0.07708 -0.13459 -0.11904 -0.06011 -0.08621 -0.09159 0.06596 -0.10227 -0.07268 0.08298 0.07887 -0.02125 0.00498 -0.02986 -0.00356 -0.03550 -0.15568 0.03210 0.62821 1.03435 -0.98097 -0.07070 0.69259 -0.88665 0.17271 -0.10523 -0.47683 -0.30141 0.35104 0.08337 0.28012 -0.21012 0.19740 -0.23357 -0.16582 -0.06415 -0.47127 0.27298 -0.48215 0.02914 0.01816 -0.00542 0.12615 0.36308 0.13989 -0.09544 0.41493 -0.04172 -0.06648 0.14204 -0.22027 -0.01839 -0.12446 0.20853 -0.07271 -0.02632 -0.08927 0.16782 0.02139 0.00269 0.29248 0.05961 -0.01492 -0.00106 -0.00284 0.00696 -0.02565 -0.02884 0.00195 0.00914 0.00764 0.01976 0.00236 0.00780 0.01330 -0.01179 0.01199 0.01135 -0.03328 -0.00561 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13234 0.85944 0.94162 0.93273 1.06365 1.06910 1.30616 0.29185 0.37537 0.51157 1.13237 0.85948 0.94662 0.91042 0.98978 1.18029 1.26167 0.27654 0.40151 0.48986 1.17448 0.81383 0.74034 0.52704 0.87372 0.74522 0.88464 0.12916 -0.00009 0.01344 1.17439 0.81390 0.75062 0.44375 0.89274 0.92422 0.77080 -0.17309 -0.25496 0.22147 1.17434 0.81379 0.75306 0.45629 0.92170 0.91455 0.77341 -0.11717 -0.27161 0.20408 1.17435 0.81377 0.75376 0.45854 0.92581 0.91363 0.76807 -0.11795 -0.26969 0.20594 1.17432 0.81408 0.72141 0.61598 0.85714 0.90701 0.85410 0.09652 0.16328 0.03758 1.17443 0.81394 0.75564 0.40949 0.90760 0.91414 0.75109 -0.16414 -0.33879 0.20388 1.17433 0.81386 0.74462 0.58899 0.91717 0.93222 0.77678 0.15823 0.24249 0.26475 1.17433 0.81386 0.74539 0.59370 0.91553 0.93741 0.77228 0.15354 0.24159 0.25787 1.17446 0.81413 0.74610 0.62938 0.68935 0.96247 0.92174 0.05501 0.28298 0.13637 1.17438 0.81398 0.75006 0.58131 0.93726 0.93119 0.74444 0.07663 0.17303 0.23507 1.17426 0.81425 0.72640 0.68787 0.90999 0.90493 0.89353 0.19883 0.20929 0.19517 1.17437 0.81397 0.75022 0.56185 0.92873 0.92766 0.75822 0.11137 0.15023 0.25897 1.17437 0.81398 0.75083 0.55405 0.92708 0.92666 0.76094 0.12222 0.15416 0.25680 1.17440 0.81400 0.75018 0.56716 0.92907 0.91920 0.76209 0.16101 0.14602 0.25869 1.17428 0.81432 0.72683 0.69011 0.91373 0.90857 0.87444 0.21294 0.21993 0.15636 1.17428 0.81433 0.72654 0.69170 0.91119 0.89932 0.88710 0.20987 0.20143 0.17842 0.51834 0.27432 0.51725 0.25087 0.51638 0.24359 0.51495 0.27743 0.51362 0.22732 0.51000 0.19443 0.50716 0.22959 0.51125 0.28001 0.51052 0.29452 0.51622 0.24673 0.51664 0.24965 0.51656 0.25103 0.51133 0.27547 0.51107 0.27746 0.51093 0.26224 0.51081 0.26160 0.51103 0.27730 0.51157 0.27727 0.47558 0.16252 0.48772 0.16534 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.483841 -0.448551 0.098200 0.436184 0.377555 0.373764 -0.241429 0.572725 -0.613446 -0.605501 -0.411989 -0.417356 -0.714505 -0.435591 -0.441108 -0.481808 -0.691516 -0.694169 0.207335 0.231882 0.240029 0.207615 0.259063 0.295577 0.263251 0.208738 0.194956 0.237052 0.233712 0.232408 0.213197 0.211467 0.226825 0.227595 0.211668 0.211165 0.361904 0.346942 0.00000 1.56359760e-01 -1.03712920e+00 -8.76206290e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3974 -2.6361 -0.2227 2.6752 -95.0874 -100.9102 -115.4141 11.6543 4.0717 1.4876 8.7165 2.8937 -11.6102 11.6543 4.0717 1.4876 -14.5544 -8.0193 7.1254 -5.4771 -55.2198 -26.9156 6.6395 -0.3002 7.3042 -3.2402 -7241.7665 -806.7079 -531.7326 179.5775 246.4474 -13.1386 5.2826 65.3601 0.5215 -1361.7297 -1517.5982 -252.5116 12.9806 -8.3161 -14.9515 0 -771.1350629 4.515E-9 5.125E-5 6.48048,2.1513903,-8.6318703,8.6646564,3.0272109,1.1059978 C01 [X(C16H20O2)] 0.1563598 -1.0371292 -0.0876206 @ -0.000266124 0.000035922 0.000057261 -0.000027676 -0.000023211 0.000043499 0.000314064 -0.000040489 -0.000023313 -0.000080162 -0.000044423 0.000035200 -0.000008324 -0.000043702 -0.000006324 0.000034352 0.000027061 -0.000004700 -0.000013746 0.000000970 -0.000034863 0.000017315 -0.000007278 0.000024018 0.000081491 -0.000089802 0.000000630 -0.000012215 -0.000003480 0.000001411 -0.000055988 -0.000032164 -0.000043526 -0.000011876 0.000046038 0.000000588 -0.000165350 0.000011558 0.000029855 0.000002072 0.000025935 0.000000237 -0.000006293 0.000011372 0.000011657 -0.000007372 -0.000007509 -0.000003747 0.000010083 0.000011057 0.000031401 0.000007694 -0.000007149 -0.000000088 -0.000001796 -0.000000025 0.000002026 -0.000000029 0.000002578 0.000001292 0.000003381 0.000003531 -0.000004030 0.000004126 0.000021742 0.000013818 -0.000040418 0.000050277 -0.000006237 0.000009056 0.000012063 -0.000007616 0.000005274 0.000010260 0.000004405 0.000032624 0.000021597 -0.000023373 -0.000001040 0.000017677 0.000011134 -0.000000838 0.000000840 -0.000007787 0.000000454 -0.000002387 0.000001108 -0.000002198 -0.000000642 0.000003011 -0.000005726 0.000003182 -0.000008466 -0.000000527 -0.000000122 -0.000004931 -0.000001081 0.000000473 -0.000001161 0.000001001 -0.000004147 0.000002165 -0.000000001 -0.000001693 0.000004092 0.000000378 0.000002643 -0.000001762 0.000176362 -0.000036267 -0.000093200 0.000009054 0.000027717 -0.000003686 224.1699999999999 AuxInfo=1/0/N:17,18,13,16,15,14,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:38OOCC3C3C3CC3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s7;s4s5;s6s8;s2s3;s4;s3;s6s12;s5;s8s15;s7;s7;s7;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000187400 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,16,15,14,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:38OOCC3C3C3CC3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s7;s4s5;s6s8;s2s3;s4;s3;s6s12;s5;s8s15;s7;s7;s7;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24696.inp" -scrdir="/scratch/" chk=000187400-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187400 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000335 0.000054 0.015479 0.004940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534738e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.3110237265 220 512 220 66 66 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 38 38 38 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,16,15,14,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:38OOCC3C3C3CC3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s7;s4s5;s6s8;s2s3;s4;s3;s6s12;s5;s8s15;s7;s7;s7;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783121 0.000000 1.474987 2.493674 0.000000 2.435855 3.819034 1.532699 0.000000 4.900327 5.914459 3.879064 2.471213 0.000000 5.052968 6.532795 4.403971 2.871751 1.448570 0.000000 8.938889 10.190613 8.181373 6.668949 4.412058 3.889251 0.000000 7.480319 8.688255 6.666757 5.165305 2.880167 2.475821 1.532198 0.000000 3.756522 4.576717 2.551997 1.401047 1.432853 2.486306 5.844758 4.312711 0.000000 6.446747 7.927585 5.835986 4.303715 2.486066 1.432222 2.563602 1.401550 3.790542 0.000000 2.436604 1.478120 1.559370 2.519466 4.462615 5.113236 8.719008 7.218092 3.168024 6.493056 0.000000 2.721620 4.709058 2.571204 1.434981 2.845195 2.465338 6.327685 4.941153 2.444867 3.784986 3.531236 0.000000 2.455714 3.071484 1.548599 2.556250 4.449150 5.213274 8.783256 7.265857 3.086320 6.600905 2.574085 3.716193 0.000000 4.113583 5.984193 3.856938 2.459657 2.474724 1.434271 5.075449 3.795944 2.828950 2.512096 4.698230 1.394887 4.879762 0.000000 6.219813 6.921688 5.062664 3.791401 1.433168 2.474711 3.864055 2.471420 2.511101 2.830228 5.482186 4.277991 5.405433 3.776399 0.000000 7.357352 8.216822 6.312748 4.931228 2.460065 2.836813 2.570866 1.436422 3.781951 2.436316 6.754964 5.116053 6.722213 4.270713 1.396200 0.000000 9.449556 10.598337 8.778468 7.277216 5.191440 4.502487 1.552596 2.549632 6.577799 3.178519 9.141878 6.796848 9.590830 5.505123 4.798219 3.617098 0.000000 9.400636 10.984909 8.789682 7.272809 5.207668 4.484876 1.551765 2.555883 6.594006 3.144466 9.543742 6.769195 9.306601 5.465908 4.842961 3.666896 2.555002 0.000000 9.597596 10.664407 8.712698 7.242718 4.845579 4.619284 1.109054 2.143770 6.255355 3.439496 9.188435 7.084471 9.197525 5.919677 3.984289 2.589157 2.162323 2.161267 0.000000 4.182678 4.438278 2.773865 2.177727 2.174070 3.469078 6.442032 4.936118 1.097755 4.657244 3.133717 3.450514 2.898004 3.926521 2.723059 4.113080 7.237685 7.267335 6.690082 0.000000 6.837401 8.526259 6.437699 4.929326 3.470416 2.176008 2.782152 2.171604 4.659368 1.097730 7.138992 4.117407 7.297252 2.728038 3.927836 3.440793 3.084001 3.006915 3.834379 5.607265 0.000000 3.416430 2.146294 2.217297 2.842254 4.239636 5.149860 8.481666 6.986824 2.973763 6.464577 1.107505 4.060184 2.825029 5.042210 5.014076 6.330158 8.946690 9.416396 8.828436 2.613990 7.237901 0.000000 2.692748 2.054523 2.186663 2.700975 4.506338 4.928692 8.494506 7.049119 3.432577 6.241482 1.101362 3.344831 3.518922 4.408932 5.588643 6.741373 8.739720 9.363927 9.035530 3.643024 6.787257 1.804195 0.000000 2.272523 4.611037 2.735607 2.171039 3.937243 3.463879 7.247016 5.923482 3.419372 4.683677 3.700597 1.092522 3.941497 2.175414 5.370228 6.187861 7.631885 7.591470 8.062557 4.335931 4.836476 4.469255 3.440261 0.000000 2.680147 4.024851 2.175156 2.801203 4.561330 5.167039 8.684139 7.210126 3.377073 6.497599 3.519336 3.694551 1.102170 4.772859 5.547900 6.772329 9.589116 9.027914 9.135360 3.375036 7.125204 3.847876 4.340593 3.866105 0.000000 3.435434 3.546479 2.217386 2.837847 4.163995 5.186594 8.477498 6.967559 2.834874 6.506087 2.883778 4.180586 1.105236 5.157462 4.868198 6.229583 9.353114 9.087983 8.767804 2.283569 7.327794 2.691496 3.872067 4.640555 1.790507 0.000000 2.717352 2.741096 2.200691 3.517470 5.519060 6.274338 9.877796 8.356282 4.125475 7.676635 2.817142 4.601026 1.107370 5.852922 6.451645 7.789782 10.655268 10.411500 10.285802 3.846146 8.349649 3.145071 3.828158 4.642927 1.781976 1.796516 0.000000 4.719770 6.771085 4.732567 3.453619 3.467443 2.185916 5.183188 4.139113 3.925874 2.742371 5.570293 2.162282 5.798268 1.096939 4.656201 4.910467 5.445736 5.381043 6.150542 5.023447 2.498814 6.012491 5.167411 2.513188 5.608230 6.170464 6.722948 0.000000 6.479635 6.822443 5.172920 4.140005 2.187349 3.468841 4.736600 3.464311 2.744448 3.927276 5.455617 4.920799 5.296219 4.657736 1.097073 2.166113 5.682856 5.742115 4.657550 2.496603 5.024905 4.803800 5.713213 5.991963 5.544054 4.567186 6.271114 5.614298 0.000000 8.341716 9.031314 7.222350 5.907890 3.453218 3.933941 2.752256 2.186115 4.670649 3.424446 7.588290 6.187865 7.521505 5.367879 2.162810 1.097168 3.814077 3.886561 2.304150 4.816373 4.342200 7.052357 7.617729 7.266495 7.595020 6.916494 8.565279 5.990509 2.493358 0.000000 9.025260 10.333007 8.509725 7.013112 5.194185 4.246311 2.204142 2.838453 6.516073 2.949126 8.910389 6.339036 9.436230 5.004513 5.105940 4.106729 1.105901 2.831297 3.093850 7.303408 2.519694 8.845330 8.426133 7.066562 9.406904 9.325228 10.483417 4.760296 6.089517 4.544454 0.000000 10.533199 11.703549 9.875162 8.368494 6.255030 5.568540 2.200890 3.509956 7.655596 4.204090 10.246786 7.863491 10.663513 6.547129 5.777516 4.512196 1.106096 2.787464 2.503352 8.292122 4.005042 10.038908 9.839299 8.676444 10.633244 10.409347 11.734884 6.414581 6.611680 4.523863 1.788096 0.000000 9.388217 10.258922 8.631089 7.186282 5.097356 4.604685 2.207639 2.793752 6.419715 3.482071 8.811206 6.838079 9.489181 5.653254 4.618912 3.535563 1.104883 3.523907 2.517651 6.993312 3.601345 8.535669 8.372654 7.704756 9.613529 9.196814 10.521567 5.723003 5.401046 3.659685 1.785638 1.792665 0.000000 9.294619 10.926510 8.642479 7.170445 5.119062 4.567091 2.206724 2.799323 6.441177 3.421197 9.506582 6.781818 8.982896 5.578526 4.694101 3.619951 3.524073 1.104822 2.519983 7.039801 3.479753 9.355640 9.452051 7.626515 8.623178 8.722101 10.086532 5.607631 5.504310 3.788630 3.850075 3.802845 4.382713 0.000000 10.490950 12.056366 9.885630 8.365308 6.267613 5.555685 2.199148 3.513533 7.668698 4.180405 10.608395 7.841962 10.406946 6.517187 5.811715 4.548604 2.791047 1.106057 2.496967 8.316022 3.950672 10.460396 10.400761 8.644093 10.127653 10.169094 11.512491 6.364394 6.658540 4.579539 3.170585 2.566183 3.802444 1.792558 0.000000 8.983798 10.756404 8.534003 7.020464 5.222824 4.238230 2.205717 2.852860 6.545277 2.921108 9.349963 6.319528 9.148346 4.970421 5.160505 4.161504 2.827852 1.105856 3.094475 7.346174 2.429026 9.350255 9.107652 7.031959 8.823491 9.061415 10.238409 4.692473 6.157753 4.615198 2.655033 3.156313 3.850607 1.785991 1.786452 0.000000 0.996425 2.184142 1.993905 3.245443 5.708023 5.942121 9.820072 8.349953 4.482552 7.343311 2.394210 3.634683 2.782531 5.024122 6.979127 8.165330 10.281361 10.341937 10.456838 4.755173 7.745397 3.443018 2.685329 3.139536 3.199724 3.760724 2.657754 5.612271 7.149470 9.122133 9.858820 11.373267 10.156248 10.252351 11.429952 9.936233 0.000000 3.296975 0.990159 2.829452 4.231023 6.227954 6.999365 10.593046 9.071829 4.827616 8.402696 2.035494 5.289494 2.883801 6.562245 7.125561 8.475908 11.106790 11.379018 10.994821 4.489715 9.074687 2.341304 2.876214 5.269301 3.881358 3.217754 2.311072 7.415694 6.892957 9.226976 10.913878 12.209051 10.769023 11.238544 12.457755 11.213872 2.724090 0.000000 C16H20O2 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 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,16,15,14,12,10,9,11,7,8,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3/rA:38OOCC3C3C3CC3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;;s7;s4s5;s6s8;s2s3;s4;s3;s6s12;s5;s8s15;s7;s7;s7;s9;s10;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2224299 0.1658409 0.1589120 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= 11026 NPrTT= 55716 LenC2= 9585 LenP2D= 30919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.33D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.784469134095 -770.888576663553 -0.104107529458 -771.111761656083 -0.223184992531 -771.127498365522 -0.015736709438 -771.133464657176 -0.005966291654 -771.134719196565 -0.001254539389 -771.134790935296 -0.000071738731 -771.134795479342 -0.000004544046 -771.135058624803 -0.000263145461 -771.135058808802 -0.000000183999 -771.135058876295 -0.000000067492 -771.135059133321 -0.000000257026 -771.135059140788 -0.000000007467 -771.135059141343 -0.000000000556 -771.135059141491 -0.000000000148 -771.135059141478 0.000000000013 -771.135059141 16 7.671448687879e+02 -4.309914652290e+03 1.514323700634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908168. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 5.76D+02 1.48D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.42D+02 2.33D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 4.36D-01 6.06D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.18D-04 1.21D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.13D-08 1.93D-05. 6 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.58D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.13D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 530 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.631 -7.646 170.965 -4.559 -3.629 111.866 486.346 -35.368 374.184 -8.184 -10.282 169.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2672.900S 2017-10-12T10:55:00.000+02:00 -18.78054 -18.75127 -9.96737 -9.95331 -9.91269 -9.91263 -9.91142 -9.90879 -9.90747 -9.90441 -9.90345 -9.90202 -9.90014 -9.89843 -9.89585 -9.89377 -9.88224 -9.88214 -0.95025 -0.91828 -0.79278 -0.75652 -0.72307 -0.70728 -0.68511 -0.65961 -0.63900 -0.63203 -0.61175 -0.57965 -0.55220 -0.54285 -0.52668 -0.49797 -0.47298 -0.45706 -0.45269 -0.44024 -0.41954 -0.40762 -0.40615 -0.39669 -0.38685 -0.38011 -0.37003 -0.36871 -0.36517 -0.35600 -0.34298 -0.33934 -0.33618 -0.33330 -0.33046 -0.30979 -0.29993 -0.29619 -0.29331 -0.28146 -0.27974 -0.27609 -0.27286 -0.25138 -0.24533 -0.21794 -0.21062 -0.18720 -0.06712 -0.03602 -0.00778 0.01704 0.05177 0.07295 0.07955 0.09139 0.10352 0.10956 0.11185 0.11306 0.11386 0.11744 0.12271 0.12574 0.13501 0.14031 0.14179 0.15002 0.16004 0.16896 0.17162 0.17680 0.18244 0.18747 0.18971 0.19604 0.20156 0.20449 0.20682 0.21642 0.22056 0.22317 0.23021 0.23393 0.25458 0.26586 0.26820 0.27663 0.28232 0.28551 0.29475 0.29666 0.30664 0.31217 0.31854 0.32482 0.32767 0.33262 0.34280 0.34545 0.35483 0.35801 0.36140 0.37157 0.37793 0.38955 0.39075 0.39511 0.40331 0.40529 0.40925 0.41242 0.42458 0.42734 0.44250 0.44640 0.45196 0.46713 0.47134 0.49206 0.49892 0.51961 0.53546 0.53731 0.54500 0.54791 0.55173 0.57807 0.58405 0.59053 0.60647 0.64093 0.64592 0.65313 0.66350 0.67555 0.68779 0.70921 0.76087 0.76706 0.79128 0.82648 0.83613 0.84607 0.85617 0.86486 0.89377 0.90589 0.93359 0.94301 0.95203 0.95330 0.95896 0.96685 0.97299 0.99650 1.01316 1.03197 1.04597 1.08558 1.08571 1.08948 1.09883 1.11097 1.11739 1.12843 1.13036 1.14285 1.16339 1.18216 1.19170 1.20254 1.21975 1.23551 1.24117 1.27029 1.28151 1.35086 1.39758 1.40687 1.45156 1.48508 1.61675 1.79670 22.30574 22.47649 22.52243 22.55286 22.59015 22.59895 22.62105 22.62521 22.62608 22.66101 22.68652 22.70285 22.74390 22.77622 22.78756 22.81250 41.46311 41.56260 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.483849 -0.448551 0.098253 0.436194 0.377587 0.373800 -0.241470 0.572761 -0.613514 -0.605512 -0.412025 -0.417327 -0.714495 -0.435621 -0.441131 -0.481800 -0.691516 -0.694155 0.207340 0.231906 0.240033 0.207614 0.259065 0.295570 0.263249 0.208734 0.194950 0.237050 0.233708 0.232392 0.213198 0.211468 0.226825 0.227593 0.211666 0.211164 0.361905 0.346941 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 O O C C C C C C C C C C C C C C C C -0.121943 -0.101610 0.098253 0.436194 0.377587 0.373800 -0.034131 0.572761 -0.381608 -0.365478 0.054655 -0.121757 -0.047562 -0.198571 -0.207423 -0.249408 -0.040025 -0.043733 0.00000 -1.49499393e-01 1.03696354e+00 -1.00702467e-01 2.89631044e+02 -7.64603273e+00 1.70964949e+02 -4.55923588e+00 -3.62930151e+00 1.11866107e+02 -0.0008 -0.0007 0.0003 3.5175 7.0317 14.9214 23.3437 33.2290 44.8781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2469 33.1483 44.8267 94.7788 96.8676 132.9622 161.3573 181.6335 194.0657 216.9414 234.8547 244.7770 255.7817 269.1772 304.4585 315.3348 317.0090 333.6852 376.6410 399.8906 414.9586 452.1465 461.4847 478.1432 486.8483 521.3352 528.0144 549.4656 604.8669 631.9460 671.2495 696.6508 722.9988 783.7238 788.8281 821.0730 832.8267 843.0122 879.6835 891.5759 900.3201 911.9358 917.3690 920.5237 931.4158 954.4054 957.3265 963.8495 970.2142 997.5649 1054.3921 1069.7177 1077.6003 1113.3684 1126.4566 1129.8570 1151.4563 1164.0719 1175.7672 1195.1025 1216.9810 1244.3920 1252.7370 1277.7293 1307.0260 1308.8405 1313.5510 1340.4120 1351.7176 1367.6735 1377.7648 1384.9243 1396.2099 1404.2435 1411.4654 1428.3957 1446.1433 1461.0350 1466.8173 1468.0171 1472.5979 1478.6685 1480.4662 1489.7396 1506.3737 1576.3378 1609.0132 1642.2866 2974.2816 2976.2562 2977.2979 2977.6488 2999.0656 3065.5394 3067.3732 3073.9498 3077.0242 3081.3812 3101.8166 3104.5787 3110.2674 3112.0471 3113.6443 3124.1632 3135.7623 3182.9645 3479.6510 3571.0025 3.2189 3.9882 3.9958 3.3408 3.9972 3.0877 3.6151 3.3658 3.4550 1.1147 1.1985 1.1113 3.3692 3.1175 3.5304 2.7477 1.5433 2.3040 2.3905 3.3522 3.5874 3.7545 3.2467 2.5487 3.5044 6.5886 1.5612 1.7140 2.9995 5.0707 4.0994 3.4106 4.5205 4.7004 2.5178 1.5683 2.7561 1.3560 2.7878 1.8403 1.7100 2.6635 1.3870 1.4231 2.1023 1.4330 3.3734 4.4399 1.4262 1.3429 1.5706 1.5871 1.6051 2.5851 1.9197 1.6255 1.6367 1.4929 1.8114 1.5678 1.8139 2.1095 1.5598 1.8515 1.3371 1.2978 1.8397 1.4415 1.6242 1.3997 1.1951 1.2181 1.2307 3.3136 3.1465 8.0284 1.0819 1.0937 1.0448 1.0514 1.2942 1.0809 1.3199 1.3085 3.9231 7.1460 5.8413 6.8330 1.0349 1.0514 1.0402 1.0641 1.0640 1.0981 1.1000 1.0994 1.1004 1.0996 1.0995 1.0992 1.0880 1.0900 1.0906 1.0900 1.0972 1.0937 1.0649 1.0662 0.0010 0.0026 0.0047 0.0177 0.0221 0.0322 0.0555 0.0654 0.0767 0.0309 0.0389 0.0392 0.1299 0.1331 0.1928 0.1610 0.0914 0.1511 0.1998 0.3158 0.3639 0.4522 0.4074 0.3433 0.4894 1.0551 0.2564 0.3049 0.6466 1.1931 1.0883 0.9752 1.3922 1.7010 0.9231 0.6229 1.1263 0.5678 1.2711 0.8619 0.8167 1.3050 0.6877 0.7105 1.0746 0.7691 1.8216 2.4302 0.7910 0.7874 1.0288 1.0700 1.0981 1.8880 1.4352 1.2226 1.2785 1.1919 1.4754 1.3193 1.5828 1.9246 1.4423 1.7810 1.3458 1.3098 1.8702 1.5259 1.7485 1.5426 1.3367 1.3765 1.4135 3.8497 3.6934 9.6511 1.3331 1.3756 1.3245 1.3349 1.6535 1.3925 1.7044 1.7110 5.2450 10.4619 8.9100 10.8583 5.3938 5.4871 5.4327 5.5589 5.6383 6.0799 6.0978 6.1204 6.1386 6.1514 6.2330 6.2422 6.2011 6.2200 6.2296 6.2679 6.3566 6.5284 7.5966 8.0110 1.0900 1.0785 0.0381 3.2203 0.0788 2.0272 0.1716 0.6300 1.1803 0.1661 2.2905 0.2959 4.2011 4.5198 2.1804 34.0213 56.1097 21.9438 6.8434 1.0745 0.5476 1.6868 8.4027 12.3547 15.2548 1.3640 96.8507 85.1008 2.2700 4.4027 10.0330 22.4520 2.8014 6.9763 0.2364 7.1248 21.1386 30.1581 0.1299 49.0413 31.4040 16.2170 21.5323 1.7233 9.5825 0.0063 11.7823 102.6955 3.8139 0.2628 7.2000 56.7604 38.2544 1.2362 1.7040 18.2841 46.4588 3.1540 50.1241 9.7294 30.2386 1.4247 17.6834 6.3036 0.7702 12.0396 8.6234 22.9320 16.7829 19.2379 15.5899 21.1575 10.2531 0.2333 0.6303 0.1617 4.0972 4.1200 1.8093 4.3853 6.2161 8.8105 29.0237 3.2854 30.1567 0.0289 20.9597 1.4564 32.1369 37.7538 46.1269 17.8251 27.7778 58.6527 1.9778 111.3100 27.2988 38.6588 9.6671 6.7225 5.9838 36.6454 14.9413 15.4453 28.5600 3.7145 31.9837 12.0559 8 8 6 6 6 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