Gaussian 09 GINC-KIMIK2065 CBGUSER 000232857 EM64L-G09RevD.01 15-Dec-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 248.19139999999987 0 1 AuxInfo=1/0/N:15,16,9,10,17,18,19,20,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14s18;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30611.inp" -scrdir="/scratch/" chk=000232857.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 000232857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 3 29 4 30 5 6 9 7 8 10 7 11 8 12 13 14 15 21 22 16 23 24 17 25 18 26 19 27 20 28 31 32 33 34 35 36 19 37 20 38 39 40 1.4439 0.9809 1.4425 0.977 1.5217 1.527 1.5447 1.5195 1.5264 1.5485 1.405 1.4004 1.4043 1.4 1.4005 1.3996 1.5223 1.1152 1.1097 1.5219 1.1069 1.1175 1.3971 1.0919 1.397 1.0926 1.3971 1.0926 1.3978 1.0889 1.0966 1.0998 1.0951 1.0978 1.0985 1.0954 1.3986 1.0884 1.3984 1.0886 1.0885 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 15 15 21 4 4 4 16 16 23 5 5 17 6 6 18 7 7 19 8 8 20 9 9 9 31 31 32 10 10 10 34 34 35 11 11 19 12 12 20 13 13 17 14 14 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 30 5 6 9 6 9 9 7 8 10 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 21 22 21 22 22 16 23 24 23 24 24 17 25 25 18 26 26 19 27 27 20 28 28 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 20 38 38 17 39 39 18 40 40 110.316 110.8409 109.5267 108.7511 104.3661 110.7214 113.248 109.9661 104.9003 109.6001 110.0114 110.7667 112.4136 109.0699 120.317 120.0753 119.6057 120.4103 119.6895 119.8999 119.6458 120.3899 119.9643 119.3175 120.9812 119.6971 113.2415 108.5231 108.2104 110.3463 109.5589 106.7309 112.8116 109.4491 108.6298 110.2374 109.9195 105.5231 120.2877 119.293 120.4193 120.1955 119.2894 120.5149 120.102 119.1647 120.7257 120.2073 119.9658 119.8178 111.8822 110.5834 111.2701 107.4053 107.8136 107.6978 111.5563 111.4128 111.3757 106.7873 107.9237 107.5586 120.0155 119.9231 120.061 119.9189 119.9806 120.1002 120.0183 119.9018 120.0796 120.0705 119.8957 120.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 29 29 29 30 30 30 1 1 6 6 9 9 1 1 5 5 9 9 1 1 1 5 5 5 6 6 6 2 2 8 8 10 10 2 2 7 7 10 10 2 2 2 7 7 7 8 8 8 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 4 4 5 5 4 4 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 11 11 37 37 12 12 38 38 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 5 6 9 7 8 10 7 11 7 11 7 11 8 12 8 12 8 12 15 21 22 15 21 22 15 21 22 5 13 5 13 5 13 6 14 6 14 6 14 16 23 24 16 23 24 16 23 24 4 13 4 13 17 25 17 25 4 14 4 14 18 26 18 26 19 27 19 27 20 28 20 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 37 19 37 20 38 20 38 17 39 17 39 18 40 18 40 13 39 13 39 14 40 14 40 58.1105 -63.0107 179.6543 164.0085 -77.0303 42.8895 -151.9012 27.5705 -31.9791 147.4926 92.0668 -88.4615 152.1614 -28.0323 31.776 -148.4178 -94.1283 85.6779 -61.8137 175.3008 59.8436 57.2351 -65.6503 178.8924 -178.3078 58.8068 -56.6505 153.2516 -26.7391 35.078 -144.9127 -87.2237 92.7856 -150.4589 30.2961 -35.1849 145.5701 89.0473 -90.1977 55.9695 -67.1572 178.0992 -60.5329 176.3403 61.5967 176.2105 53.0838 -61.6598 -1.4395 178.5512 179.0863 -0.923 -179.0117 0.9557 0.4637 -179.5689 1.7856 -178.9595 -178.0203 1.2346 179.4142 -0.3998 -0.7785 179.4075 -179.3136 1.682 0.6958 -178.3086 178.4406 -2.6604 -0.8016 178.0974 -65.9271 53.7537 173.4009 55.9437 175.6246 -64.7282 173.175 -67.1442 52.503 -51.9579 67.283 -172.6192 70.7293 -170.0299 -49.932 -173.3591 -54.1183 65.9796 0.2259 179.9973 -179.7411 0.0303 -0.117 -179.9065 179.6948 -0.0948 -0.004 -179.8196 178.9847 -0.8309 -0.0922 179.7803 -178.9928 0.8797 -0.4577 179.3576 179.7712 -0.4135 0.5538 -179.3185 -179.6569 0.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11989 LenP2D= 39502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00353 0.00438 0.00462 0.00789 0.00988 0.01078 0.01114 0.01318 0.01364 0.01570 0.01599 0.02061 0.02079 0.02101 0.02105 0.02110 0.02113 0.02115 0.02116 0.02117 0.02118 0.02123 0.02139 0.02499 0.03286 0.03687 0.04759 0.04817 0.04834 0.05535 0.05541 0.05656 0.05738 0.06861 0.07089 0.07797 0.08333 0.08697 0.08798 0.08950 0.12482 0.12526 0.14202 0.14496 0.14804 0.15423 0.15993 0.15996 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16019 0.16119 0.16367 0.19102 0.19782 0.21975 0.22000 0.22039 0.22553 0.22689 0.23920 0.24333 0.24502 0.24861 0.26623 0.28153 0.28272 0.29016 0.29476 0.30177 0.30444 0.31736 0.31946 0.32682 0.32791 0.32961 0.33751 0.33866 0.33990 0.34077 0.34218 0.34246 0.34492 0.34563 0.34581 0.34951 0.34961 0.34981 0.34995 0.35044 0.35306 0.38829 0.39396 0.41300 0.41683 0.41770 0.44401 0.45282 0.45718 0.45825 0.45854 0.45963 0.46037 0.48364 0.50979 0.51836 RFO step: Lambda=-2.52346359D-07. 1 2 0.00090378 0.00000081 0.00000067 0.00000006 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 D109 D110 D111 D112 D113 D114 2.81191 1.87497 2.80247 1.87180 2.90113 2.90461 2.95465 2.89354 2.90673 2.97069 2.68648 2.68149 2.68222 2.67946 2.67651 2.67609 2.91118 2.08937 2.09159 2.91376 2.10009 2.08793 2.66453 2.06729 2.66372 2.06891 2.66458 2.06481 2.66507 2.07044 2.08606 2.08441 2.08939 2.08792 2.08492 2.08868 2.67156 2.07087 2.67248 2.07050 2.07064 2.07053 1.88120 1.89313 1.91245 1.90930 1.79951 1.93452 1.98924 1.91341 1.85108 1.93661 1.88723 1.93365 1.95945 1.89550 2.12399 2.07929 2.07954 2.12338 2.07303 2.08669 2.10990 2.08779 2.08549 2.10883 2.09538 2.07855 2.01466 1.89556 1.85151 1.92109 1.91195 1.86212 2.01042 1.86570 1.89780 1.92091 1.91499 1.84643 2.11295 2.06766 2.10244 2.11100 2.06635 2.10569 2.11068 2.06476 2.10727 2.11484 2.09148 2.07645 1.95151 1.92919 1.91764 1.89239 1.88271 1.88867 1.94352 1.94473 1.92190 1.87910 1.88622 1.88621 2.08794 2.09393 2.10124 2.08666 2.09703 2.09944 2.08964 2.09285 2.10064 2.08848 2.09458 2.10009 1.02382 -1.10027 -3.13518 2.81654 -1.36555 0.71150 -2.56487 0.54740 -0.45600 2.65627 1.71243 -1.45848 2.56829 -0.58718 0.45756 -2.69791 -1.75348 1.37424 -1.07101 3.04573 1.04976 1.00045 -1.16600 3.12121 -3.10301 1.01373 -0.98224 2.63237 -0.50656 0.52935 -2.60958 -1.59323 1.55102 -2.57860 0.59501 -0.52723 2.64638 1.63251 -1.47707 1.03042 -1.10965 -3.09566 -1.00560 3.13752 1.15151 3.13335 0.99328 -0.99273 -0.03959 3.09934 3.13132 -0.01293 -3.11342 0.01000 -0.00039 3.12303 0.03502 -3.13827 -3.09259 0.01730 -3.13319 0.02694 -0.00517 -3.12822 -3.12834 0.04647 0.01587 -3.09250 3.09320 -0.07977 -0.01694 3.09328 -1.12838 0.98164 3.06485 1.02465 3.13468 -1.06531 3.06693 -1.10623 0.97698 -0.94771 1.15065 -3.03974 1.16255 -3.02228 -0.92948 -3.09570 -0.99734 1.09546 0.01102 3.13991 -3.11204 0.01685 -0.00775 -3.13885 3.11489 -0.01621 -0.00526 -3.13554 3.10231 -0.02797 0.00411 3.13646 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0.00005 0.00013 -0.00032 0.00020 0.00008 0.00002 -0.00002 0.00004 0.00007 0.00004 -0.00016 0.00008 0.00000 -0.00011 -0.00008 0.00009 -0.00006 -0.00002 -0.00006 -0.00002 -0.00004 -0.00004 -0.00009 -0.00005 0.00006 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00027 -0.00005 0.00001 -0.00032 -0.00002 0.00023 -0.00003 0.00009 0.00050 -0.00075 0.00010 0.00009 0.00017 -0.00011 -0.00016 0.00011 0.00005 -0.00014 0.00014 0.00000 0.00005 0.00006 -0.00011 0.00017 -0.00024 0.00007 -0.00002 -0.00004 -0.00002 0.00004 0.00010 -0.00005 0.00024 -0.00016 -0.00012 -0.00004 -0.00003 0.00009 -0.00002 -0.00010 0.00012 -0.00007 -0.00006 0.00013 0.00003 -0.00009 0.00004 -0.00009 -0.00026 0.00035 0.00014 0.00005 -0.00001 -0.00018 -0.00007 0.00006 0.00039 0.00009 -0.00006 -0.00018 -0.00009 -0.00018 0.00002 0.00014 -0.00016 0.00005 0.00013 -0.00018 0.00002 0.00015 -0.00017 0.00004 0.00014 -0.00018 0.00073 0.00065 0.00070 -0.00323 -0.00324 -0.00375 -0.00011 -0.00009 -0.00035 -0.00034 -0.00007 -0.00006 0.00025 0.00010 0.00030 0.00015 0.00010 -0.00005 -0.00157 -0.00157 -0.00148 -0.00158 -0.00158 -0.00149 -0.00123 -0.00123 -0.00114 -0.00131 -0.00080 -0.00076 -0.00025 -0.00080 -0.00029 0.00045 0.00042 0.00065 0.00061 0.00085 0.00081 0.00039 0.00041 0.00044 -0.00037 -0.00036 -0.00032 -0.00052 -0.00050 -0.00047 0.00060 0.00009 0.00058 0.00007 -0.00016 -0.00027 -0.00015 -0.00025 -0.00041 -0.00038 -0.00027 -0.00024 0.00014 0.00002 0.00000 -0.00012 -0.00043 -0.00003 0.00008 0.00048 0.00037 0.00026 0.00033 0.00022 -0.00044 -0.00054 -0.00044 -0.00048 -0.00058 -0.00048 -0.00046 -0.00057 -0.00046 -0.00068 -0.00058 -0.00079 -0.00075 -0.00065 -0.00086 -0.00069 -0.00059 -0.00079 0.00007 -0.00010 0.00018 0.00001 0.00016 0.00013 0.00028 0.00025 -0.00016 0.00001 -0.00057 -0.00040 -0.00018 -0.00019 -0.00006 -0.00008 0.00008 -0.00008 0.00025 0.00009 -0.00007 -0.00005 -0.00004 -0.00002 2.81248 1.87496 2.80276 1.87172 2.90083 2.90427 2.95471 2.89367 2.90640 2.97089 2.68656 2.68151 2.68220 2.67949 2.67659 2.67613 2.91102 2.08945 2.09159 2.91364 2.10002 2.08802 2.66447 2.06727 2.66366 2.06889 2.66454 2.06477 2.66497 2.07039 2.08612 2.08443 2.08937 2.08797 2.08492 2.08867 2.67151 2.07088 2.67251 2.07051 2.07065 2.07054 1.88093 1.89307 1.91246 1.90898 1.79949 1.93475 1.98922 1.91349 1.85157 1.93586 1.88733 1.93373 1.95962 1.89539 2.12383 2.07941 2.07959 2.12324 2.07317 2.08669 2.10995 2.08784 2.08539 2.10900 2.09514 2.07861 2.01463 1.89552 1.85148 1.92113 1.91204 1.86207 2.01067 1.86554 1.89768 1.92087 1.91497 1.84652 2.11293 2.06756 2.10255 2.11093 2.06628 2.10583 2.11071 2.06467 2.10731 2.11475 2.09122 2.07679 1.95165 1.92924 1.91763 1.89221 1.88265 1.88873 1.94392 1.94482 1.92184 1.87892 1.88613 1.88604 2.08796 2.09408 2.10108 2.08671 2.09717 2.09926 2.08966 2.09300 2.10046 2.08852 2.09472 2.09991 1.02455 -1.09962 -3.13448 2.81332 -1.36878 0.70775 -2.56498 0.54731 -0.45635 2.65594 1.71236 -1.45854 2.56853 -0.58708 0.45785 -2.69776 -1.75338 1.37419 -1.07258 3.04416 1.04827 0.99887 -1.16758 3.11972 -3.10424 1.01250 -0.98338 2.63105 -0.50736 0.52859 -2.60983 -1.59403 1.55074 -2.57815 0.59542 -0.52658 2.64699 1.63336 -1.47626 1.03081 -1.10924 -3.09522 -1.00597 3.13716 1.15119 3.13283 0.99278 -0.99320 -0.03899 3.09943 3.13191 -0.01285 -3.11358 0.00973 -0.00054 3.12277 0.03461 -3.13866 -3.09286 0.01706 -3.13304 0.02697 -0.00517 -3.12835 -3.12877 0.04644 0.01596 -3.09202 3.09356 -0.07951 -0.01661 3.09350 -1.12882 0.98110 3.06441 1.02417 3.13409 -1.06579 3.06647 -1.10679 0.97651 -0.94839 1.15006 -3.04052 1.16180 -3.02293 -0.93033 -3.09639 -0.99793 1.09467 0.01110 3.13981 -3.11185 0.01686 -0.00759 -3.13872 3.11517 -0.01596 -0.00542 -3.13553 3.10174 -0.02837 0.00394 3.13627 -3.10643 0.02590 -0.00810 3.12196 -3.13677 -0.00670 0.00822 -3.12409 3.13933 0.00702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000021 0.004592 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.014018e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 3 29 4 30 5 6 9 7 8 10 7 11 8 12 13 14 15 21 22 16 23 24 17 25 18 26 19 27 20 28 31 32 33 34 35 36 19 37 20 38 39 40 1.488 0.9922 1.483 0.9905 1.5352 1.5371 1.5635 1.5312 1.5382 1.572 1.4216 1.419 1.4194 1.4179 1.4164 1.4161 1.5405 1.1056 1.1068 1.5419 1.1113 1.1049 1.41 1.094 1.4096 1.0948 1.41 1.0927 1.4103 1.0956 1.1039 1.103 1.1057 1.1049 1.1033 1.1053 1.4137 1.0959 1.4142 1.0957 1.0957 1.0957 -DE/DX = 0.0001|-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 = 0.0001|-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 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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 15 15 21 4 4 4 16 16 23 5 5 17 6 6 18 7 7 19 8 8 20 9 9 9 31 31 32 10 10 10 34 34 35 11 11 19 12 12 20 13 13 17 14 14 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 30 5 6 9 6 9 9 7 8 10 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 21 22 21 22 22 16 23 24 23 24 24 17 25 25 18 26 26 19 27 27 20 28 28 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 20 38 38 17 39 39 18 40 40 107.7849 108.4682 109.5751 109.3951 103.1042 110.84 113.9751 109.6301 106.059 110.9595 108.1306 110.7898 112.2683 108.604 121.6956 119.1347 119.1487 121.6608 118.7758 119.5587 120.8886 119.6213 119.4899 120.8269 120.0562 119.092 115.4313 108.6073 106.0835 110.0705 109.5464 106.6918 115.1888 106.8967 108.736 110.06 109.7211 105.7929 121.0629 118.4681 120.4607 120.9511 118.393 120.6473 120.9328 118.3018 120.7376 121.1712 119.8332 118.9716 111.813 110.5345 109.8727 108.4261 107.8716 108.2128 111.3557 111.4247 110.1169 107.6644 108.0724 108.0721 119.6302 119.9735 120.3922 119.5569 120.1512 120.2892 119.7277 119.9115 120.3576 119.6611 120.0105 120.3263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 29 29 29 30 30 30 1 1 6 6 9 9 1 1 5 5 9 9 1 1 1 5 5 5 6 6 6 2 2 8 8 10 10 2 2 7 7 10 10 2 2 2 7 7 7 8 8 8 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 4 4 5 5 4 4 6 6 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 11 11 37 37 12 12 38 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 5 6 9 7 8 10 7 11 7 11 7 11 8 12 8 12 8 12 15 21 22 15 21 22 15 21 22 5 13 5 13 5 13 6 14 6 14 6 14 16 23 24 16 23 24 16 23 24 4 13 4 13 17 25 17 25 4 14 4 14 18 26 18 26 19 27 19 27 20 28 20 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 37 19 37 20 38 20 38 17 39 17 39 18 40 18 40 13 39 13 39 14 40 14 58.6605 -63.0406 -179.6326 161.376 -78.2402 40.7661 -146.9562 31.3639 -26.1268 152.1933 98.1153 -83.5647 147.1519 -33.6429 26.216 -154.5789 -100.467 78.7382 -61.3641 174.5075 60.1466 57.3215 -66.8069 178.8322 -177.7892 58.0825 -56.2784 150.8235 -29.024 30.3296 -149.5179 -91.2855 88.867 -147.7428 34.0913 -30.2079 151.6262 93.536 -84.6299 59.0386 -63.5781 -177.3681 -57.6165 179.7668 65.9767 179.5275 56.9108 -56.8793 -2.2684 177.5793 179.4117 -0.7406 -178.3859 0.5729 -0.0225 178.9363 2.0068 -179.8099 -177.1923 0.991 -179.5184 1.5437 -0.2962 -179.234 -179.2408 2.6623 0.9095 -177.1873 177.2271 -4.5706 -0.9705 177.2318 -64.6515 56.244 175.6029 58.7082 179.6037 -61.0375 175.7222 -63.3823 55.9766 -54.2996 65.9273 -174.164 66.6093 -173.1638 -53.2551 -177.3704 -57.1435 62.7652 0.6316 179.9039 -178.3065 0.9657 -0.444 -179.8427 178.4699 -0.9288 -0.3012 -179.653 177.7493 -1.6025 0.2355 179.706 -177.982 1.4885 -0.4689 178.8799 -179.7381 -0.3892 0.4747 -178.994 179.8726 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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3.111961 2.519804 5.324520 6.960492 2.855066 5.335409 6.311062 3.774067 4.382311 5.933001 5.506062 1.782640 0.000000 7.007662 3.984913 5.540139 3.570992 5.050275 5.517950 4.151379 4.708264 5.322866 2.184348 5.968066 6.704137 4.399811 5.356711 5.943042 1.105280 6.136148 7.167061 5.431384 6.572961 4.342601 6.076593 2.485039 2.537196 6.804285 7.449786 4.180131 5.191897 7.408886 3.802159 5.500200 6.954490 6.182115 1.788879 1.787588 0.000000 4.817650 6.037106 4.722946 5.466002 3.452626 5.906713 3.934996 6.198477 5.422330 6.225537 2.175534 7.036273 3.438378 7.511213 4.972504 6.176010 1.095856 8.219032 2.183370 8.426219 5.822084 6.375937 7.287677 6.192147 2.512137 7.121389 4.350383 7.961048 4.710819 6.972682 4.195969 4.875099 5.913921 6.448607 5.303626 7.062371 0.000000 4.828177 6.174452 4.720462 5.476049 5.919534 3.451367 6.214366 3.938836 5.268315 6.121298 7.044909 2.176892 7.520379 3.437533 6.671381 7.656432 8.223026 1.095662 8.430144 2.182545 5.497368 4.671423 5.882764 5.916785 7.133371 2.518049 7.940104 4.335536 4.816333 6.249124 7.396098 6.766079 7.157443 8.067730 8.099427 8.181655 9.112976 0.000000 6.095752 4.731580 5.471065 4.722697 3.936836 6.194786 3.448521 5.894819 6.297131 5.438811 3.437080 7.513756 2.174795 7.014690 6.281448 4.999241 2.182901 8.422233 1.095737 8.200606 6.306124 7.333911 6.409309 5.826955 4.348153 7.948720 2.515062 7.116358 5.904525 5.593084 5.433986 6.547075 7.184643 4.870666 4.238897 5.947860 2.521928 9.442969 0.000000 6.102870 4.905885 5.468612 4.735181 6.208827 3.932076 5.912903 3.451171 6.165893 5.321565 7.521567 3.436151 7.024038 2.176040 7.693348 6.740947 8.425147 2.182955 8.204102 1.095677 6.009732 5.917318 4.759657 5.536350 7.958636 4.350178 7.093963 2.489145 5.987052 4.664405 8.156359 8.050589 8.236495 6.869319 7.440369 7.240764 9.442206 2.520069 9.086717 0.000000 0.4456441 0.3479988 0.2534216 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= 234 234 234 234 235 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12880 NPrTT= 65460 LenC2= 11953 LenP2D= 39150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.34D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.844763718956 -846.963392904401 -0.118629185444 -847.207720960467 -0.244328056067 -847.217683715419 -0.009962754951 -847.229554042114 -0.011870326695 -847.231316652265 -0.001762610151 -847.231361723657 -0.000045071392 -847.231367837582 -0.000006113925 -847.231471306140 -0.000103468558 -847.231474138882 -0.000002832741 -847.231473148613 0.000000990269 -847.231474419531 -0.000001270918 -847.231474427343 -0.000000007812 -847.231474427973 -0.000000000630 -847.231474428043 -0.000000000070 -847.231474428068 -0.000000000025 -847.231474428058 0.000000000010 -847.231474428 17 8.437723240236e+02 -5.214913730090e+03 1.902912224039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. -2.71587656e-01 -4.52769938e-01 3.91605607e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000450003 0.024943659 0.001449681 0.007465765 -0.015807883 -0.012525083 -0.005320293 -0.007673336 -0.001020810 -0.006682653 0.005870280 -0.003185350 -0.006032031 -0.000209922 0.004307229 0.006848690 0.000009508 0.002345209 -0.005177115 -0.001038846 0.003988991 0.007379277 0.001442038 0.001899020 -0.004390874 -0.002417422 0.009991769 -0.000522358 0.006829542 0.009964814 0.002157147 0.010302488 -0.000732456 -0.002135154 0.010358396 0.000642474 0.001161572 -0.010639421 -0.000084110 0.000418738 -0.005871780 0.001064188 0.005834655 0.005512275 0.000172204 0.007754455 -0.002404767 0.003152838 0.007759433 0.005496192 -0.003135889 -0.008039178 0.005521930 -0.001395172 0.007362960 -0.005211662 -0.003072187 -0.008480741 -0.006796595 -0.001819326 -0.000531749 0.011314580 -0.002770076 0.000529310 -0.001682220 -0.002705903 -0.002624470 -0.001179735 -0.002297089 -0.000265176 -0.012548506 -0.003376965 -0.000613438 0.001301756 -0.000166395 0.000769870 0.001167257 -0.000184189 -0.000822592 0.000390081 -0.000388597 -0.000948239 -0.004012543 -0.001231993 -0.000304403 -0.002981034 -0.007953202 -0.006693909 -0.006768678 0.005655309 0.004095273 -0.002977330 0.000091028 -0.000794811 0.002101041 -0.001233770 -0.000952594 0.001137158 0.006610635 -0.000331108 -0.004226411 -0.002082363 0.002886967 0.002022080 -0.000404663 -0.000963112 -0.001345620 0.006146693 0.004092425 0.002728811 -0.001708371 -0.004222218 0.002308399 -0.001052966 0.003959538 -0.002517675 -0.001772451 -0.004077862 -0.002446084 -0.001182707 0.024943659 0.005379118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.242476206057 -847.242488018997 -0.000011812940 -847.242487656254 0.000000362743 -847.242488211487 -0.000000555233 -847.242488218034 -0.000000006547 -847.242488221139 -0.000000003105 -847.242488221539 -0.000000000399 -847.242488221494 0.000000000045 -847.242488221579 -0.000000000085 -847.242488222 9 8.428506770869e+02 -5.164729616996e+03 1.878388435397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764299 -18.759496 -9.972841 -9.968531 -9.916061 -9.914222 -9.912821 -9.912323 -9.908057 -9.907612 -9.907263 -9.906482 -9.902913 -9.902485 -9.901765 -9.899241 -9.896727 -9.896262 -9.885645 -9.874633 -0.935799 -0.929865 -0.792519 -0.773666 -0.727809 -0.717645 -0.682575 -0.678065 -0.671067 -0.669600 -0.623623 -0.598000 -0.558942 -0.556089 -0.541926 -0.531924 -0.525527 -0.491482 -0.473839 -0.467348 -0.445982 -0.421802 -0.413668 -0.411636 -0.406588 -0.399728 -0.390344 -0.384665 -0.378833 -0.372489 -0.368103 -0.362432 -0.340688 -0.337426 -0.330517 -0.328319 -0.319013 -0.315694 -0.311095 -0.307709 -0.304870 -0.296244 -0.295993 -0.283469 -0.276562 -0.269396 -0.237253 -0.233220 -0.221828 -0.220249 -0.215021 -0.211976 -0.046119 -0.043766 -0.032846 -0.030928 0.032482 0.055644 0.079673 0.088785 0.091319 0.096387 0.101839 0.107715 0.109082 0.115624 0.123543 0.133486 0.134971 0.140853 0.144031 0.150577 0.153305 0.160430 0.163150 0.167648 0.170925 0.177651 0.181616 0.186495 0.190393 0.191755 0.203203 0.210131 0.212301 0.219077 0.227735 0.243691 0.246902 0.253093 0.255190 0.259918 0.262406 0.271183 0.275665 0.286089 0.289963 0.294327 0.302521 0.315401 0.317725 0.321416 0.327077 0.335781 0.339130 0.342366 0.355622 0.361265 0.364344 0.367417 0.374131 0.378779 0.386204 0.388643 0.391321 0.395493 0.400103 0.413222 0.418092 0.422521 0.431879 0.432469 0.437990 0.453279 0.455316 0.462654 0.471633 0.477570 0.488485 0.498602 0.515980 0.520632 0.520862 0.552944 0.560495 0.570335 0.577949 0.582405 0.598440 0.602555 0.619269 0.624030 0.627900 0.632845 0.641190 0.658698 0.683943 0.689025 0.700855 0.704678 0.723881 0.755793 0.761764 0.772768 0.802289 0.826104 0.834775 0.842235 0.883649 0.913622 0.919196 0.926021 0.931273 0.942856 0.952857 0.964733 0.974523 0.982524 0.995509 1.010248 1.025026 1.051340 1.070239 1.082292 1.097778 1.105207 1.107499 1.111507 1.136444 1.149793 1.154089 1.171309 1.176450 1.197625 1.215809 1.247007 1.275427 1.287630 1.298029 1.311488 1.333175 1.345387 1.346186 1.369306 1.403429 1.447484 1.496938 1.520056 1.731467 1.785255 22.300548 22.418276 22.525105 22.577434 22.584283 22.595421 22.596494 22.609200 22.655857 22.682328 22.684719 22.696273 22.718718 22.730491 22.741037 22.759935 22.803683 22.820977 41.536749 41.567600 29.117424 29.117592 15.958989 15.958967 15.952708 15.952598 15.953047 15.952760 15.955177 15.954524 15.956825 15.955650 15.953916 15.955380 15.955620 15.953864 15.953760 15.956501 15.957073 15.957050 2.468323 2.471843 1.567222 1.493408 1.521571 1.602575 1.441972 1.573497 1.638565 1.580821 1.591081 1.527823 1.404356 1.418096 1.489989 1.500796 1.487328 1.622317 1.149166 1.274362 1.550415 1.240970 1.234337 1.317496 1.263380 1.163958 1.175398 1.313898 1.350838 1.242671 1.217142 1.354952 1.216729 1.278057 1.314679 1.370855 1.105970 1.246244 1.428569 1.168076 1.372098 1.394860 1.307468 1.464913 1.745955 1.877261 1.746316 1.955565 1.283365 1.288220 1.510100 1.670048 1.543492 1.418534 1.474138 1.427695 1.456765 1.559270 1.706974 1.231445 1.264042 1.637077 1.708473 1.141160 1.347839 1.145725 1.577800 1.201367 1.177363 1.440828 1.159273 1.200197 1.255138 1.274896 1.290123 1.148094 1.154753 1.421161 1.254444 1.431843 1.470201 1.255455 1.371360 1.775773 1.440017 1.288183 1.439815 1.331797 1.277221 1.461062 1.197125 1.436255 1.485252 1.404307 1.368545 1.548433 1.744328 1.683412 1.600332 1.339511 1.662319 1.253125 1.422478 1.537643 1.748087 1.659202 1.799968 2.015280 1.862034 1.976425 1.653267 1.754384 1.992473 2.134206 2.046644 1.918713 2.157426 1.687359 1.932387 1.774034 2.090687 2.026649 1.897980 1.936391 1.886393 2.025787 1.986858 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85941 0.94401 0.93416 1.35107 1.08141 1.00016 0.54827 0.38108 0.22728 1.13236 0.85940 0.94402 0.93631 1.24492 0.99438 1.19365 0.45499 0.25348 0.43796 1.17446 0.81365 0.72680 0.69044 0.89659 0.76291 0.85185 -0.02375 0.00191 0.06091 1.17446 0.81365 0.72830 0.69271 0.90555 0.76103 0.84519 0.18422 0.01718 0.04927 1.17436 0.81372 0.74637 0.46577 0.89162 0.91145 0.79131 -0.04201 -0.03356 0.19484 1.17437 0.81371 0.74803 0.46109 0.90228 0.91207 0.77877 -0.08463 -0.12505 0.20431 1.17435 0.81374 0.74915 0.45389 0.88926 0.91206 0.79493 -0.06680 -0.14446 0.18140 1.17437 0.81371 0.74965 0.44861 0.90034 0.91280 0.77850 -0.10348 -0.26024 0.17691 1.17431 0.81404 0.72700 0.63554 0.90481 0.90383 0.84208 0.14353 0.15260 0.10366 1.17433 0.81407 0.72436 0.64169 0.89250 0.90880 0.84471 0.11730 0.20956 0.11058 1.17437 0.81397 0.75153 0.54815 0.89096 0.95318 0.77473 0.01327 0.22632 0.22153 1.17437 0.81397 0.75133 0.55404 0.90669 0.95450 0.75703 -0.00055 0.23465 0.24924 1.17437 0.81396 0.75374 0.55219 0.88865 0.95939 0.77032 0.02651 0.22849 0.20116 1.17436 0.81398 0.75050 0.54442 0.91058 0.93739 0.77228 0.04935 0.21968 0.25199 1.17423 0.81435 0.72340 0.69789 0.88633 0.90774 0.91744 0.16748 0.21166 0.21931 1.17423 0.81434 0.72334 0.69318 0.88747 0.90794 0.91466 0.15888 0.21045 0.20788 1.17440 0.81412 0.75289 0.54514 0.91258 0.92003 0.77514 0.13728 -0.00255 0.23023 1.17441 0.81413 0.75329 0.54116 0.92913 0.91785 0.76047 0.11685 0.00023 0.24095 1.17441 0.81412 0.75309 0.54376 0.91275 0.91895 0.77565 0.13603 -0.00666 0.23570 1.17441 0.81413 0.75431 0.53788 0.92600 0.91915 0.76065 0.11689 0.00832 0.24229 0.51654 0.27702 0.51286 0.25301 0.51333 0.27070 0.51565 0.25856 0.51400 0.20420 0.51296 0.20329 0.51285 0.20454 0.51766 0.25937 0.48667 0.17225 0.49065 0.16658 0.51168 0.25566 0.50882 0.24971 0.51080 0.27392 0.50973 0.27747 0.51035 0.24621 0.51027 0.27048 0.51623 0.25626 0.51598 0.25537 0.51623 0.25620 0.51612 0.25666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.459229 -0.451478 0.044255 -0.171544 0.086125 0.215059 0.242496 0.408839 -0.401398 -0.437909 -0.367995 -0.395275 -0.368782 -0.424544 -0.719831 -0.692370 -0.259257 -0.248465 -0.257787 -0.254031 0.206435 0.234124 0.215968 0.225782 0.281805 0.283747 0.282605 0.222974 0.341080 0.342770 0.232659 0.241472 0.215284 0.212805 0.243434 0.219245 0.227504 0.228648 0.227567 0.227211 0.00000 -2.96221947e-01 -4.85549063e-01 4.85878208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7529 -1.2341 1.2350 1.9014 -109.4154 -113.5375 -120.1053 2.9592 -0.7577 -5.5239 4.9373 0.8152 -5.7526 2.9592 -0.7577 -5.5239 -23.8135 -35.4246 -2.2280 -17.4098 0.1921 -31.5701 1.2595 15.6336 -0.5881 -0.5411 -2984.4922 -2269.1660 -980.4544 -2.6500 -29.0009 47.1775 -35.2829 -3.0983 -33.2785 -863.6370 -738.3526 -539.7417 3.6717 -8.8939 -5.4002 0 -847.2424882 4.021E-9 2.947E-5 3.6707883,0.606114,-4.2769023,2.2001135,-0.5633526,-4.1069152 C01 [X(C18H20O2)] -0.2962219 -0.4855491 0.4858782 @ -0.000026273 0.000058416 -0.000038268 -0.000160624 -0.000014829 -0.000051266 0.000011868 -0.000133116 0.000045460 0.000019930 -0.000012722 0.000030070 0.000029088 0.000047053 -0.000005900 0.000009183 0.000048393 -0.000010460 0.000020158 0.000067477 0.000025938 0.000052070 -0.000002681 -0.000017333 0.000029510 0.000046975 0.000017682 -0.000012768 -0.000028085 0.000001535 0.000006791 -0.000041636 -0.000016201 0.000001487 -0.000031949 -0.000018996 0.000031579 0.000040506 -0.000004813 -0.000033725 -0.000006580 -0.000006963 -0.000052981 -0.000032036 -0.000014945 -0.000066744 0.000011586 -0.000025868 -0.000016391 -0.000003400 0.000025756 0.000020567 0.000003091 0.000016137 -0.000016258 0.000009071 0.000006434 0.000037177 -0.000003358 0.000007548 -0.000002279 -0.000026561 0.000009930 -0.000011870 0.000000315 -0.000000250 0.000009825 -0.000001535 -0.000020333 0.000001829 0.000029251 0.000014866 -0.000005523 0.000001396 0.000006355 0.000008650 0.000001558 0.000006664 -0.000002921 0.000016387 -0.000007811 0.000035927 0.000003818 0.000012354 -0.000009341 -0.000021268 0.000004568 0.000042546 -0.000000646 0.000011891 0.000015594 -0.000007840 0.000005014 0.000003264 -0.000008151 0.000003949 -0.000005883 -0.000001038 0.000001017 0.000027822 -0.000010687 0.000015118 0.000003025 -0.000004410 0.000002545 -0.000000043 -0.000002270 0.000001138 0.000003209 -0.000007319 -0.000005596 -0.000002645 -0.000012159 -0.000015174 0.000008061 0.000016770 0.000002573 -0.000002890 0.000012214 -0.000014364 248.19139999999987 AuxInfo=1/0/N:15,16,9,10,17,18,19,20,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14s18;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232857 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:15,16,9,10,17,18,19,20,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14s18;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31210.inp" -scrdir="/scratch/" chk=000232857-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 000232857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000169 0.000033 0.015662 0.003533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.2480162223 240 560 240 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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4.375553 3.853891 2.841183 5.137329 2.459147 4.934486 5.230200 4.641351 2.440858 6.457542 1.410037 6.131531 5.297296 4.439428 1.413729 7.414499 0.000000 5.045424 4.270447 4.372987 3.865706 5.148932 2.836482 4.949790 2.462069 5.106372 4.534245 6.462585 2.439999 6.137549 1.410293 6.625035 6.009139 7.414227 1.414214 7.271944 0.000000 3.361648 4.850492 2.184100 3.377609 2.891415 2.740041 3.409272 3.279500 1.105646 3.032653 3.858678 3.603437 4.623411 4.414942 2.182827 4.003942 4.960566 4.659361 5.280502 5.000371 0.000000 2.563222 5.930319 2.151408 4.481813 3.507389 2.685701 4.437419 3.819350 1.106822 4.532500 4.291943 2.883149 5.747107 4.791608 2.176978 5.687683 5.634555 4.088912 6.253154 4.910236 1.774962 0.000000 5.850865 2.708586 4.402056 2.172973 4.368397 3.748569 3.504140 2.693518 4.520242 1.111322 5.674192 4.718540 4.330928 2.981713 5.698322 2.188145 6.214787 4.886175 5.645248 4.141641 3.654736 4.995779 0.000000 4.702188 3.425182 3.230419 2.192675 3.271527 3.150571 2.860301 2.719932 2.987951 1.104884 4.472851 4.275845 3.880708 3.656059 3.998491 2.178980 5.180409 4.921163 4.935737 4.664542 2.034527 3.637526 1.767533 0.000000 2.460283 5.773962 2.714540 4.732337 2.165678 4.127313 3.433086 4.909595 3.343229 5.482663 1.093963 5.022765 3.903756 6.258227 2.959616 5.987246 2.179175 6.352608 3.436607 6.881623 4.077723 4.115799 6.452977 5.118194 0.000000 2.459608 5.846536 2.706003 4.735163 4.126583 2.164587 4.912438 3.434055 3.210396 5.420784 5.018751 1.094821 6.256364 3.902002 4.402103 6.844353 6.344637 2.181485 6.874072 3.438138 3.832874 2.620867 5.634827 4.943882 4.880304 0.000000 5.804687 2.345108 4.739699 2.716905 3.431318 4.892996 2.160415 4.102592 5.606501 3.439016 3.902031 6.245140 1.092651 4.989109 6.153955 3.118450 3.437989 6.861238 2.181053 6.320542 5.308997 6.550015 4.213200 4.174965 4.995386 6.966099 0.000000 5.820811 2.553120 4.757303 2.759461 4.927372 3.438887 4.144365 2.179346 5.552350 3.377929 6.272339 3.902581 5.021319 1.095630 6.981612 4.578742 6.885199 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3.297351 4.775520 5.666634 6.632666 1.103020 6.460831 4.514513 6.163748 5.574571 6.976200 3.100394 2.543444 6.570397 4.938520 2.626081 4.323243 6.684062 7.529978 3.472321 7.566109 1.790242 0.000000 3.894520 7.114783 3.563653 5.659186 4.176504 4.712118 5.170789 5.609146 2.180302 5.371794 4.355034 5.278156 6.117150 6.803533 1.105656 5.962315 5.441236 6.530929 6.238244 7.208123 2.526783 2.486842 6.099427 4.370951 4.015619 4.988659 6.999950 7.619293 4.850491 7.574685 1.786107 1.789265 0.000000 6.883889 2.678451 5.468441 2.864161 4.665405 5.326268 3.412261 4.271474 5.751030 2.199765 5.555903 6.603422 3.303416 4.861660 6.473500 1.104881 5.486838 6.995363 4.481027 6.235557 4.970785 6.581240 2.589081 3.106084 6.552854 7.452577 2.739148 4.507749 7.049259 2.590079 5.957309 7.337447 6.982659 0.000000 5.985951 3.498505 4.619547 2.952852 3.745990 4.956495 2.867517 4.329206 4.639755 2.199428 4.422161 6.313351 2.855753 5.330346 5.038849 1.103291 4.410618 7.032542 3.706716 6.610595 3.908036 5.602557 3.111961 2.519804 5.324520 6.960492 2.855066 5.335410 6.311063 3.774067 4.382312 5.933001 5.506063 1.782640 0.000000 7.007662 3.984913 5.540138 3.570992 5.050274 5.517950 4.151379 4.708264 5.322866 2.184348 5.968066 6.704137 4.399810 5.356711 5.943042 1.105281 6.136148 7.167061 5.431384 6.572961 4.342601 6.076593 2.485039 2.537196 6.804285 7.449786 4.180131 5.191897 7.408887 3.802159 5.500200 6.954491 6.182115 1.788879 1.787589 0.000000 4.817650 6.037105 4.722946 5.466001 3.452625 5.906712 3.934995 6.198477 5.422330 6.225537 2.175534 7.036272 3.438378 7.511212 4.972504 6.176010 1.095855 8.219031 2.183369 8.426219 5.822084 6.375937 7.287677 6.192147 2.512137 7.121388 4.350383 7.961048 4.710818 6.972681 4.195969 4.875099 5.913921 6.448607 5.303626 7.062370 0.000000 4.828176 6.174453 4.720462 5.476049 5.919534 3.451368 6.214366 3.938836 5.268315 6.121298 7.044909 2.176892 7.520379 3.437533 6.671381 7.656432 8.223026 1.095662 8.430144 2.182545 5.497368 4.671424 5.882764 5.916785 7.133371 2.518049 7.940105 4.335536 4.816333 6.249125 7.396098 6.766079 7.157443 8.067730 8.099427 8.181655 9.112976 0.000000 6.095752 4.731580 5.471066 4.722697 3.936836 6.194786 3.448521 5.894819 6.297131 5.438812 3.437080 7.513756 2.174796 7.014690 6.281448 4.999241 2.182901 8.422233 1.095737 8.200606 6.306124 7.333911 6.409309 5.826955 4.348153 7.948720 2.515062 7.116358 5.904525 5.593084 5.433986 6.547075 7.184643 4.870666 4.238897 5.947860 2.521928 9.442969 0.000000 6.102871 4.905886 5.468613 4.735181 6.208828 3.932077 5.912904 3.451171 6.165894 5.321565 7.521567 3.436152 7.024038 2.176041 7.693349 6.740946 8.425147 2.182955 8.204102 1.095678 6.009733 5.917319 4.759657 5.536350 7.958637 4.350179 7.093963 2.489145 5.987052 4.664405 8.156359 8.050589 8.236496 6.869319 7.440370 7.240763 9.442206 2.520070 9.086717 0.000000 C18H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:15,16,9,10,17,18,19,20,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s17;s14s18;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4456441 0.3479988 0.2534216 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= 12880 NPrTT= 65460 LenC2= 11953 LenP2D= 39150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.34D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.870788230297 -846.972572513616 -0.101784283319 -847.207215616022 -0.234643102405 -847.223474206652 -0.016258590631 -847.239895933320 -0.016421726668 -847.242309431907 -0.002413498587 -847.242370377557 -0.000060945650 -847.242377428180 -0.000007050623 -847.242476728125 -0.000099299945 -847.242478950349 -0.000002222224 -847.242477718488 0.000001231861 -847.242479474921 -0.000001756433 -847.242479485786 -0.000000010865 -847.242479487009 -0.000000001223 -847.242479487055 -0.000000000046 -847.242479487101 -0.000000000046 -847.242479487077 0.000000000024 -847.242479487 17 8.428507298586e+02 -5.164729680053e+03 1.878388454485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652540 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= 860000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.88D+02 6.64D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 9.11D+01 9.89D-01. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.45D-01 5.29D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 9.76D-05 7.41D-04. 72 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 2.33D-08 1.22D-05. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.01D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.08D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 559 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.209 1.145 208.383 -5.648 0.057 132.874 411.678 1.532 424.283 -19.915 3.271 214.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5934S 2017-12-15T07:33:16.000+01:00 -18.76430 -18.75950 -9.97284 -9.96853 -9.91606 -9.91422 -9.91282 -9.91232 -9.90806 -9.90761 -9.90726 -9.90648 -9.90291 -9.90248 -9.90176 -9.89924 -9.89673 -9.89626 -9.88565 -9.87463 -0.93580 -0.92986 -0.79252 -0.77367 -0.72781 -0.71764 -0.68257 -0.67807 -0.67107 -0.66960 -0.62362 -0.59800 -0.55894 -0.55609 -0.54193 -0.53192 -0.52553 -0.49148 -0.47384 -0.46735 -0.44598 -0.42180 -0.41367 -0.41164 -0.40659 -0.39973 -0.39034 -0.38467 -0.37883 -0.37249 -0.36810 -0.36243 -0.34069 -0.33743 -0.33052 -0.32832 -0.31901 -0.31569 -0.31109 -0.30771 -0.30487 -0.29624 -0.29599 -0.28347 -0.27656 -0.26940 -0.23725 -0.23322 -0.22183 -0.22025 -0.21502 -0.21198 -0.04612 -0.04377 -0.03285 -0.03093 0.03248 0.05564 0.07967 0.08879 0.09132 0.09639 0.10184 0.10771 0.10908 0.11562 0.12354 0.13349 0.13497 0.14085 0.14403 0.15058 0.15331 0.16043 0.16315 0.16765 0.17092 0.17765 0.18162 0.18650 0.19039 0.19175 0.20320 0.21013 0.21230 0.21908 0.22773 0.24369 0.24690 0.25309 0.25519 0.25992 0.26240 0.27118 0.27567 0.28609 0.28997 0.29433 0.30252 0.31540 0.31773 0.32142 0.32708 0.33578 0.33913 0.34237 0.35562 0.36127 0.36434 0.36742 0.37413 0.37878 0.38621 0.38864 0.39132 0.39549 0.40010 0.41323 0.41810 0.42253 0.43188 0.43247 0.43799 0.45328 0.45532 0.46265 0.47163 0.47757 0.48849 0.49861 0.51598 0.52063 0.52086 0.55294 0.56050 0.57034 0.57795 0.58241 0.59845 0.60256 0.61928 0.62403 0.62790 0.63285 0.64119 0.65870 0.68394 0.68903 0.70086 0.70468 0.72388 0.75579 0.76177 0.77277 0.80229 0.82611 0.83478 0.84224 0.88365 0.91362 0.91920 0.92602 0.93127 0.94286 0.95286 0.96473 0.97452 0.98253 0.99551 1.01025 1.02503 1.05135 1.07024 1.08229 1.09778 1.10521 1.10750 1.11151 1.13644 1.14979 1.15409 1.17130 1.17645 1.19762 1.21581 1.24701 1.27543 1.28763 1.29803 1.31149 1.33318 1.34539 1.34619 1.36931 1.40343 1.44749 1.49694 1.52006 1.73147 1.78526 22.30055 22.41828 22.52511 22.57743 22.58428 22.59542 22.59649 22.60920 22.65586 22.68233 22.68472 22.69627 22.71872 22.73049 22.74104 22.75994 22.80368 22.82098 41.53675 41.56760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.459236 -0.451480 0.044331 -0.171492 0.086125 0.215034 0.242473 0.408859 -0.401437 -0.437940 -0.368010 -0.395256 -0.368774 -0.424582 -0.719832 -0.692351 -0.259258 -0.248464 -0.257793 -0.254032 0.206441 0.234126 0.215968 0.225782 0.281799 0.283749 0.282603 0.222981 0.341079 0.342769 0.232656 0.241473 0.215286 0.212800 0.243428 0.219243 0.227503 0.228648 0.227570 0.227211 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 O O C C C C C C C C C C C C C C C C C C -0.118157 -0.108711 0.044331 -0.171492 0.086125 0.215034 0.242473 0.408859 0.039130 0.003810 -0.086211 -0.111507 -0.086171 -0.201601 -0.030417 -0.016880 -0.031755 -0.019815 -0.030224 -0.026821 0.00000 -2.94445590e-01 -4.79758554e-01 4.92608652e-01 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