Gaussian 09 GINC-KIMIK2065 CBGUSER 000250135 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:15,16,9,10,19,17,18,7,8,13,14,6,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CC3CCCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;;;s7;s8;s1s3s7;s2s4s8;s6;s6;s9;s10;s13;s14;s17s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4400.inp" -scrdir="/scratch/" chk=000250135.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 000250135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 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 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 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 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 (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 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 5 11 5 12 11 12 6 20 13 14 9 11 21 22 10 12 23 24 15 25 26 16 27 28 17 29 18 30 31 32 33 34 35 36 19 37 19 38 39 1.4626 1.3845 1.4379 1.3965 1.2073 1.203 1.5032 1.1124 1.4038 1.3997 1.5339 1.4986 1.1126 1.1133 1.5341 1.4984 1.1124 1.1135 1.5244 1.1089 1.1109 1.5242 1.1091 1.1109 1.3961 1.0938 1.3984 1.0914 1.0964 1.0963 1.0971 1.0964 1.0964 1.0974 1.4 1.0889 1.398 1.0885 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 1 1 1 2 2 6 5 5 13 9 9 9 11 11 21 10 10 10 12 12 23 7 7 7 15 15 25 8 8 8 16 16 27 1 1 3 2 2 4 6 6 17 6 6 18 9 9 9 31 31 32 10 10 10 34 34 35 13 13 19 14 14 19 17 17 18 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 11 12 2 6 20 6 20 20 13 14 14 11 21 22 21 22 22 12 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 3 7 7 4 8 8 17 29 29 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 19 38 38 18 39 39 118.3736 119.0903 101.6999 109.081 109.6228 107.981 111.268 116.1875 117.8774 121.7674 120.3532 111.1814 110.9134 110.6394 110.3364 108.5209 105.0539 111.1699 110.8879 110.6852 110.4678 108.5468 104.8823 111.3586 109.7793 109.6008 110.0907 110.2255 105.627 111.3394 109.8107 109.6583 110.0806 110.2203 105.5718 120.8662 108.2831 130.8498 121.357 107.3427 131.2989 119.6348 119.9872 120.3745 119.6985 119.6161 120.6854 111.8595 111.8904 110.9275 107.4879 107.1692 107.2531 111.9259 111.9106 110.9113 107.4873 107.199 107.1473 120.1097 119.8568 120.0334 120.0775 119.8516 120.0707 120.1222 119.8895 119.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 12 12 12 5 5 1 1 2 2 20 20 5 5 14 14 5 5 13 13 11 11 11 21 21 21 22 22 22 9 9 21 21 22 22 12 12 12 23 23 23 24 24 24 10 10 23 23 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 6 6 29 29 6 6 30 30 13 13 37 37 14 14 38 38 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 11 11 5 5 5 12 12 6 6 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 19 19 19 19 2 6 20 3 7 1 6 20 4 8 13 14 13 14 13 14 17 29 17 29 18 30 18 30 15 25 26 15 25 26 15 25 26 1 3 1 3 1 3 16 27 28 16 27 28 16 27 28 2 4 2 4 2 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39 149.3628 -96.7327 31.5166 5.8349 -174.4822 -84.0668 161.2126 32.5885 -5.1997 175.1838 85.8157 -93.6773 -164.4378 16.0692 -38.6638 141.8432 179.8535 -0.823 -0.646 178.6774 -179.7622 0.1823 0.7571 -179.2983 -175.6945 62.1245 -53.4657 61.1392 -61.0418 -176.632 -55.0316 -177.2126 67.1972 -151.8971 27.7431 -28.4005 151.2396 86.1998 -94.1601 175.8785 -61.9445 53.6296 -60.8125 61.3645 176.9386 55.1596 177.3366 -67.0893 153.2139 -26.3501 29.6647 -149.8994 -84.8159 95.6201 60.9691 -59.7038 -179.4308 -177.0299 62.2971 -57.4299 -60.8982 178.4288 58.7018 59.7602 -60.9733 179.4313 -62.2606 177.0059 57.4105 -178.3161 60.9505 -58.6449 0.1382 -179.9417 -179.1827 0.7375 -0.3608 179.7879 179.6953 -0.156 0.2551 -179.8763 -179.665 0.2037 -0.1435 179.9879 179.7074 -0.1611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10258 LenP2D= 31973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.42D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00175 0.00193 0.00320 0.00375 0.00443 0.00466 0.00568 0.01118 0.01548 0.01874 0.02054 0.02085 0.02102 0.02106 0.02107 0.02113 0.02116 0.02128 0.02616 0.03543 0.03598 0.03632 0.03703 0.04049 0.04553 0.04807 0.04850 0.05192 0.05275 0.05522 0.05524 0.05562 0.05566 0.06495 0.08232 0.08240 0.08691 0.09588 0.09805 0.10181 0.12083 0.12126 0.13214 0.13244 0.15686 0.15975 0.15992 0.15998 0.15999 0.16000 0.16001 0.16003 0.16003 0.16017 0.16083 0.19275 0.20282 0.21254 0.21901 0.21979 0.21994 0.22042 0.22316 0.22662 0.23737 0.24480 0.24754 0.25236 0.25379 0.26198 0.27373 0.28896 0.29169 0.29933 0.30091 0.31247 0.32255 0.32290 0.32295 0.32376 0.32388 0.32477 0.32500 0.32533 0.32699 0.32740 0.33305 0.33874 0.33992 0.34080 0.34088 0.34093 0.34116 0.34395 0.34703 0.34836 0.34936 0.34968 0.35275 0.39703 0.41663 0.41954 0.45201 0.45473 0.45758 0.46051 0.47319 0.48719 0.84145 1.01425 RFO step: Lambda=-5.69526653D-09. 1 2 3 0.00179314 0.00000275 0.00000000 0.00000211 0.00000001 0.00000001 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 2.83849 2.66335 2.75558 2.68450 2.36321 2.35508 2.85072 2.08819 2.67728 2.67579 2.91538 2.86722 2.08939 2.09687 2.91451 2.86375 2.09097 2.09636 2.91545 2.09141 2.08863 2.91519 2.09074 2.08919 2.66887 2.07167 2.66749 2.06738 2.09102 2.09098 2.08803 2.09082 2.09105 2.08769 2.67266 2.07004 2.67396 2.07049 2.07086 2.02569 2.03011 1.82738 1.93588 1.86748 1.91077 1.93703 1.97907 2.06798 2.12198 2.09292 1.97421 1.94866 1.92129 1.89632 1.86891 1.84854 1.97681 1.94568 1.92605 1.89278 1.87347 1.84278 1.95168 1.90763 1.90304 1.91966 1.92590 1.85323 1.95080 1.90774 1.90566 1.92084 1.92466 1.85140 2.14599 1.92324 2.21395 2.14107 1.91515 2.22694 2.09484 2.08589 2.10235 2.09275 2.08362 2.10674 1.93974 1.94416 1.93760 1.87989 1.87973 1.87991 1.94383 1.94141 1.93685 1.87974 1.87953 1.87963 2.09568 2.09098 2.09652 2.09841 2.09147 2.09330 2.09176 2.09566 2.09576 2.45158 -1.77225 0.39450 0.14476 -2.99706 -1.32004 2.88676 0.68899 -0.05402 3.08176 1.60121 -1.51380 -2.67401 0.49417 -0.50052 2.66766 -3.11362 0.01241 0.00184 3.12788 3.11552 -0.03927 0.00088 3.12928 -3.06908 1.08429 -0.93454 1.06867 -1.06115 -3.07997 -0.97922 -3.10904 1.15532 -2.83051 0.31085 -0.65633 2.48503 1.33303 -1.80879 3.09073 -1.06164 0.95652 -1.05202 1.07879 3.09695 0.98991 3.12073 -1.14430 2.94018 -0.20758 0.77068 -2.37708 -1.21256 1.92286 1.05458 -1.04182 -3.13680 -3.10570 1.08108 -1.01390 -1.06683 3.11996 1.02498 1.04445 -1.05267 3.13823 -1.07883 3.10723 1.01494 -3.11544 1.07062 -1.02166 -0.00303 -3.14121 -3.12891 0.01609 -0.00242 3.13695 -3.13064 0.00873 0.00149 -3.13783 3.13966 0.00034 0.00124 3.14056 -3.13813 0.00119 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00003 0.00005 0.00006 0.00006 0.00026 0.00034 0.00029 0.00037 0.00027 0.00035 0.00043 0.00041 0.00039 0.00036 0.00034 0.00033 0.00028 0.00027 0.00025 0.00141 0.00143 0.00146 0.00148 0.00158 0.00160 -0.00003 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 0.00015 0.00015 0.00016 0.00018 0.00018 0.00018 0.00021 0.00021 0.00022 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00029 0.00009 0.00021 -0.00008 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00003 0.00002 0.00009 0.00012 -0.00009 -0.00013 -0.00001 -0.00005 0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00005 -0.00012 0.00013 -0.00010 0.00015 -0.00011 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00005 0.00002 0.00000 -0.00003 -0.00004 -0.00003 0.00007 0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00031 -0.00019 0.00019 0.00024 0.00002 -0.00005 0.00011 0.00030 0.00033 -0.00021 -0.00022 -0.00019 -0.00019 -0.00042 -0.00043 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00012 -0.00011 -0.00013 -0.00016 -0.00015 -0.00016 -0.00011 -0.00010 -0.00011 -0.00002 0.00003 0.00000 0.00005 -0.00003 0.00003 0.00023 0.00023 0.00022 0.00004 0.00005 0.00003 -0.00008 -0.00008 -0.00009 0.00309 0.00313 0.00329 0.00333 0.00339 0.00343 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00005 0.00006 0.00005 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 2.83820 2.66344 2.75579 2.68442 2.36317 2.35509 2.85074 2.08819 2.67729 2.67578 2.91539 2.86716 2.08939 2.09687 2.91451 2.86374 2.09102 2.09633 2.91546 2.09141 2.08863 2.91521 2.09072 2.08919 2.66886 2.07167 2.66750 2.06738 2.09101 2.09097 2.08802 2.09082 2.09104 2.08768 2.67266 2.07004 2.67395 2.07049 2.07086 2.02576 2.03008 1.82741 1.93596 1.86759 1.91069 1.93690 1.97906 2.06794 2.12203 2.09291 1.97424 1.94865 1.92128 1.89634 1.86891 1.84851 1.97686 1.94556 1.92618 1.89267 1.87362 1.84267 1.95166 1.90763 1.90306 1.91966 1.92589 1.85323 1.95077 1.90774 1.90571 1.92086 1.92466 1.85137 2.14595 1.92321 2.21402 2.14109 1.91509 2.22698 2.09485 2.08587 2.10236 2.09275 2.08362 2.10674 1.93974 1.94415 1.93760 1.87990 1.87973 1.87991 1.94383 1.94140 1.93686 1.87974 1.87952 1.87963 2.09568 2.09099 2.09651 2.09842 2.09147 2.09330 2.09176 2.09566 2.09576 2.45131 -1.77256 0.39431 0.14495 -2.99681 -1.32001 2.88672 0.68910 -0.05373 3.08209 1.60100 -1.51402 -2.67419 0.49397 -0.50094 2.66723 -3.11365 0.01238 0.00182 3.12786 3.11553 -0.03926 0.00089 3.12928 -3.06920 1.08417 -0.93467 1.06851 -1.06130 -3.08014 -0.97933 -3.10914 1.15521 -2.83054 0.31088 -0.65633 2.48508 1.33300 -1.80877 3.09096 -1.06140 0.95675 -1.05198 1.07884 3.09699 0.98983 3.12065 -1.14439 2.94327 -0.20445 0.77397 -2.37375 -1.20917 1.92629 1.05449 -1.04192 -3.13689 -3.10580 1.08098 -1.01400 -1.06693 3.11985 1.02488 1.04447 -1.05265 3.13824 -1.07880 3.10726 1.01497 -3.11538 1.07068 -1.02161 -0.00301 -3.14119 -3.12890 0.01611 -0.00242 3.13695 -3.13063 0.00874 0.00149 -3.13781 3.13965 0.00035 0.00124 3.14053 -3.13813 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.010015 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.935583e-08 Optimization completed on the basis of negligible forces. -- 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 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 5 11 5 12 11 12 6 20 13 14 9 11 21 22 10 12 23 24 15 25 26 16 27 28 17 29 18 30 31 32 33 34 35 36 19 37 19 38 39 1.5021 1.4094 1.4582 1.4206 1.2506 1.2463 1.5085 1.105 1.4168 1.416 1.5428 1.5173 1.1057 1.1096 1.5423 1.5154 1.1065 1.1093 1.5428 1.1067 1.1053 1.5427 1.1064 1.1056 1.4123 1.0963 1.4116 1.094 1.1065 1.1065 1.1049 1.1064 1.1065 1.1048 1.4143 1.0954 1.415 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 1 1 1 2 2 6 5 5 13 9 9 9 11 11 21 10 10 10 12 12 23 7 7 7 15 15 25 8 8 8 16 16 27 1 1 3 2 2 4 6 6 17 6 6 18 9 9 9 31 31 32 10 10 10 34 34 35 13 13 19 14 14 19 17 17 18 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 11 12 2 6 20 6 20 20 13 14 14 11 21 22 21 22 22 12 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 3 7 7 4 8 8 17 29 29 18 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 19 38 38 18 39 39 116.0636 116.3167 104.7013 110.9176 106.9985 109.4793 110.9835 113.3923 118.4867 121.5805 119.9154 113.114 111.6499 110.0817 108.6512 107.0804 105.9133 113.2631 111.4794 110.3544 108.4481 107.3422 105.5834 111.8229 109.2991 109.0359 109.9882 110.3459 106.1821 111.7728 109.3056 109.1865 110.056 110.2747 106.0773 122.9562 110.1935 126.8503 122.6744 109.7301 127.5945 120.0257 119.5128 120.4555 119.9057 119.3827 120.7072 111.1387 111.3921 111.0161 107.7097 107.7008 107.7109 111.3732 111.2348 110.9731 107.7012 107.6892 107.6948 120.0736 119.8046 120.1215 120.2302 119.8323 119.9374 119.8492 120.0728 120.0779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 12 12 12 5 5 1 1 2 2 20 20 5 5 14 14 5 5 13 13 11 11 11 21 21 21 22 22 22 9 9 21 21 22 22 12 12 12 23 23 23 24 24 24 10 10 23 23 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 6 6 29 29 6 6 30 30 13 13 37 37 14 14 38 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 5 5 5 11 11 5 5 5 12 12 6 6 6 6 6 6 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 19 19 19 2 6 20 3 7 1 6 20 4 8 13 14 13 14 13 14 17 29 17 29 18 30 18 30 15 25 26 15 25 26 15 25 26 1 3 1 3 1 3 16 27 28 16 27 28 16 27 28 2 4 2 4 2 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 140.4649 -101.5424 22.6031 8.2939 -171.7187 -75.6327 165.3993 39.4761 -3.0953 176.572 91.7428 -86.7342 -153.2094 28.3137 -28.6775 152.8455 -178.3975 0.7111 0.1056 179.2142 178.506 -2.2501 0.0504 179.2943 -175.8451 62.125 -53.545 61.2304 -60.7995 -176.4695 -56.1053 -178.1351 66.1948 -162.1765 17.8103 -37.6048 142.382 76.3769 -103.6363 177.0859 -60.8272 54.8047 -60.2765 61.8103 177.4423 56.7177 178.8046 -65.5635 168.4599 -11.8935 44.1566 -136.1969 -69.4748 110.1717 60.4228 -59.6921 -179.7256 -177.9436 61.9416 -58.092 -61.1248 178.7603 58.7268 59.8427 -60.3137 179.8071 -61.8125 178.0311 58.152 -178.5015 61.3421 -58.5371 -0.1735 -179.9779 -179.2736 0.922 -0.1388 179.7339 -179.3726 0.5002 0.0853 -179.7845 179.8891 0.0193 0.0712 179.941 -179.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 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6.198132 7.174732 6.842823 8.505301 4.965989 6.097874 1.412304 2.829630 8.242533 9.659989 0.000000 4.546015 4.203210 5.799758 6.396500 3.841802 2.447561 6.580834 6.265552 7.614911 7.757425 5.536226 5.618518 2.826310 1.411576 8.828302 8.618659 2.448390 0.000000 5.054654 5.043339 5.757579 7.009788 4.337857 2.829963 6.874581 7.267432 7.676113 8.699942 5.753622 6.421679 2.448828 2.450720 8.975278 9.686009 1.414311 1.414999 0.000000 2.108973 2.121659 2.330754 2.478130 1.105024 2.195545 3.948006 4.066547 4.976081 5.050937 2.494838 2.612746 2.691330 3.448248 6.371022 6.473834 4.086844 4.617916 4.874986 0.000000 2.491731 4.689572 3.260139 4.903354 3.981466 4.645748 1.105658 6.119665 2.204809 7.092582 2.144199 5.051949 5.173421 5.261049 2.839381 8.261925 6.162713 6.237192 6.639440 4.413828 0.000000 2.764278 4.617650 3.058012 3.968106 4.091123 5.208784 1.109614 5.569478 2.187895 6.210161 2.126578 4.478222 5.786138 6.038382 2.776494 7.462802 7.005838 7.215487 7.642956 4.194961 1.768188 0.000000 4.724778 2.524992 6.346971 3.235452 3.949230 4.707156 6.730000 1.106495 8.183225 2.202898 5.865503 2.140586 5.952772 4.644058 9.158285 2.828167 6.933710 5.847983 6.890968 4.316187 6.792014 6.430410 0.000000 4.230840 2.706510 6.114695 3.100143 4.043353 5.024320 5.844526 1.109347 7.351209 2.190785 5.348881 2.128240 6.366898 4.976277 8.095328 2.783991 7.435498 6.286138 7.403399 4.570848 5.790094 5.387367 1.764791 0.000000 3.982058 6.292236 3.015158 6.203856 5.140754 5.583488 2.175665 7.998535 1.106727 8.866789 2.818891 6.670733 5.456765 6.534502 2.184570 10.213786 6.312449 7.263981 7.167493 5.145057 2.542764 3.097583 8.629697 7.915767 0.000000 4.109453 6.183332 2.709304 5.443237 5.160378 5.991333 2.171166 7.545030 1.105255 8.141613 2.747841 6.197897 5.962391 7.115952 2.188041 9.548428 7.062378 8.059023 8.038291 4.881837 3.103629 2.552738 8.300368 7.596272 1.768681 0.000000 5.751514 4.033912 6.712061 2.963407 5.121468 6.275596 7.223734 2.175084 8.491806 1.106372 6.451008 2.809694 7.289515 6.669878 9.392361 2.185053 8.481048 7.953161 8.776306 4.974756 7.609278 6.656735 2.546708 3.099303 9.146620 8.325244 0.000000 5.305607 4.117456 6.432155 2.755895 5.149923 6.478821 6.352840 2.172936 7.635567 1.105553 5.928719 2.761090 7.587819 6.878931 8.305502 2.187235 8.856412 8.256328 9.152959 5.145255 6.683223 5.601907 3.104548 2.554290 8.419152 7.561481 1.767419 0.000000 3.390546 4.038553 2.787040 4.932562 2.702051 2.176982 4.797091 6.313585 5.352383 7.430673 3.390285 4.963391 1.096280 3.442303 6.865404 8.787225 2.183114 3.922509 3.445120 2.459088 5.118171 5.514373 6.338115 6.718281 5.001468 5.320091 7.311972 7.593640 0.000000 3.390354 2.480024 5.287520 4.805417 2.763091 2.172994 5.640594 4.261536 6.971399 5.795900 4.710938 3.828544 3.439421 1.094010 8.066939 6.587625 3.923554 2.183249 3.446137 3.772635 5.290448 5.985207 3.937663 4.143948 6.934406 7.426969 6.163636 6.278926 4.339176 0.000000 5.171352 7.196209 4.794920 6.402158 6.539429 7.486806 2.825603 8.070838 2.199058 8.545823 4.217114 7.035831 7.806073 8.327239 1.106519 9.729131 8.888983 9.350177 9.607750 6.548935 3.211662 2.590785 8.981980 7.820515 3.110523 2.552825 8.992653 7.780393 7.398514 8.358192 0.000000 5.062511 7.282580 4.974697 7.059487 6.517386 7.155504 2.823682 8.490646 2.202240 9.236570 4.260000 7.451349 7.419793 7.823814 1.106499 10.378837 8.296715 8.660775 8.880086 6.744605 2.658903 3.126897 9.280410 8.123273 2.557211 3.114836 9.757003 8.615057 7.168739 7.910419 1.787068 0.000000 5.879361 8.114857 5.050210 7.544190 7.194388 7.887938 3.518859 9.354289 2.196314 9.959203 4.739836 8.172427 7.914551 8.784202 1.104938 11.221555 8.827235 9.614741 9.636712 7.156538 3.849990 3.798673 10.173354 9.161056 2.526210 2.534940 10.325539 9.274117 7.427381 9.008193 1.785706 1.785806 0.000000 7.071227 5.078543 8.588883 4.957887 6.478400 7.348004 8.733851 2.823180 10.166389 2.201816 8.086333 4.252868 8.571901 7.247420 10.943433 1.106414 9.561725 8.394361 9.484568 6.702882 8.833392 8.179431 2.646795 3.137595 10.782770 10.216894 2.556767 3.114071 8.881910 6.451754 10.547297 11.091219 11.970624 0.000000 6.713534 5.150305 8.372060 4.836429 6.505218 7.529163 8.023231 2.824847 9.457265 2.200163 7.674548 4.223328 8.834296 7.448357 10.017717 1.106536 9.904905 8.691573 9.843792 6.834729 8.044087 7.339027 3.196847 2.599272 10.169030 9.599453 3.111606 2.554619 9.121515 6.569626 9.524491 10.092599 11.068144 1.786916 0.000000 7.543892 5.892565 8.829195 5.056513 7.167126 8.283031 8.807626 3.517293 10.139318 2.195511 8.339407 4.739500 9.460274 8.402002 10.770861 1.104756 10.596338 9.662637 10.689416 7.236990 9.029368 8.071510 3.840708 3.804547 10.899342 10.091969 2.526579 2.531940 9.602474 7.653892 10.214055 11.010141 11.758810 1.785343 1.785504 0.000000 5.361910 5.802661 5.114234 7.225593 4.688677 3.441794 6.762777 8.137893 7.197423 9.411984 5.551534 6.994376 2.175421 3.925045 8.615006 10.615048 1.095418 3.442310 2.180634 4.779843 6.801344 7.632127 7.913313 8.449050 6.559836 7.339098 9.317682 9.734037 2.512497 5.018954 9.329472 8.722241 9.082828 10.524294 10.903482 11.519023 0.000000 5.358498 4.850473 6.808333 7.143016 4.725390 3.439850 7.379823 6.675201 8.465861 8.187040 6.441110 6.243349 3.921961 2.175261 9.593223 8.883700 3.441174 1.095657 2.179474 5.574874 6.923733 7.974476 6.164591 6.589000 8.124708 8.981748 8.452892 8.750041 5.018164 2.515314 10.101366 9.332375 10.408870 8.577423 8.880400 9.957122 4.347914 0.000000 6.113096 6.108117 6.743585 8.099667 5.433659 3.925812 7.839567 8.283432 8.562181 9.723619 6.769826 7.492292 3.441840 3.443100 9.831003 10.657759 2.180469 2.181145 1.095851 5.950111 7.557349 8.651323 7.847305 8.399531 7.969974 8.947538 9.792082 10.210549 4.351583 4.352433 10.520303 9.689967 10.443553 10.400109 10.805396 11.671489 2.513161 2.511008 0.000000 0.3053912 0.2473460 0.1494023 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10200 LenP2D= 31698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.04D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.903100191022 -882.878762845974 0.024337345048 -883.174930491743 -0.296167645769 -882.376087440931 0.798843050812 -883.295021158840 -0.918933717909 -883.366313342682 -0.071292183843 -883.368330894459 -0.002017551777 -883.368378232387 -0.000047337928 -883.368392252308 -0.000014019921 -883.368492837383 -0.000100585075 -883.368492895741 -0.000000058358 -883.368493131885 -0.000000236144 -883.368493264828 -0.000000132944 -883.368493280052 -0.000000015224 -883.368493280955 -0.000000000903 -883.368493281129 -0.000000000174 -883.368493281142 -0.000000000012 -883.368493281143 -0.000000000001 -883.368493281 18 8.800047753935e+02 -4.896174936526e+03 1.715846477295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08225363e-01 1.46049160e-01 -1.09400206e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 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 0.003349176 -0.007256933 -0.016940342 0.000475683 0.017538908 -0.009717608 -0.024366615 0.010246065 0.064433804 0.002412694 -0.041783443 0.055714650 0.005819728 0.003143527 -0.001429919 0.003310699 -0.004790677 0.011189217 -0.005036183 -0.008716769 -0.004881926 0.009876412 -0.000433787 -0.005098591 -0.002763067 0.000384011 0.006919067 0.001201108 -0.004916464 0.005283095 0.019903886 -0.010606333 -0.050824613 -0.003077452 0.034524232 -0.047086747 -0.002368764 -0.004385139 0.008107089 0.007971645 -0.002158143 -0.007649627 -0.005613678 -0.003545699 -0.000335782 0.006918548 -0.000675179 0.000438762 -0.008414332 0.002940904 0.004789356 0.002664109 0.003404436 -0.007384141 -0.006218994 0.009446205 -0.001529066 -0.003434679 0.002015483 -0.003683611 0.000564966 0.001805561 0.005966927 -0.002099642 0.001700320 0.001861170 -0.002484439 -0.003846976 0.004240186 0.000416979 -0.000227373 0.003400241 0.001299998 -0.000324961 -0.000582101 0.001026988 0.000558932 -0.002851489 -0.000947911 -0.000017319 -0.001312714 -0.000669107 0.002404722 -0.001658698 0.000682754 -0.000603002 0.001171151 0.001310484 -0.000133366 0.000206554 0.004664671 -0.004351315 0.001740424 0.000427558 0.001485355 -0.006517050 -0.005169021 -0.001694331 0.001165250 -0.000131661 0.006071924 -0.002714937 -0.001958667 -0.004577685 -0.004423541 0.004825201 -0.000963341 0.002088721 -0.003404546 0.001397437 0.002599123 0.001287459 0.002784826 -0.003775658 -0.002251987 0.004155386 -0.000916623 0.064433804 0.012611805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.383590578718 -883.383606763036 -0.000016184318 -883.383606676597 0.000000086439 -883.383606786140 -0.000000109542 -883.383606791361 -0.000000005222 -883.383606792834 -0.000000001472 -883.383606792874 -0.000000000040 -883.383606792864 0.000000000010 -883.383606793 8 8.790421011724e+02 -4.857079663254e+03 1.696951164692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13246 0.85918 0.95415 0.90837 1.15521 1.07011 1.17759 0.35435 0.26886 0.37172 1.13241 0.85923 0.94970 0.91055 1.00701 1.18514 1.22669 0.20493 0.37825 0.42474 1.13253 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0.88000 0.90521 0.22316 0.15641 0.20179 1.17425 0.81438 0.72435 0.68722 0.88410 0.91876 0.89994 0.16352 0.22243 0.19367 1.17441 0.81414 0.75513 0.52493 0.85022 0.87258 0.88202 0.19938 0.05775 0.10311 1.17441 0.81414 0.75492 0.52483 0.83701 0.87939 0.88856 0.09845 0.09914 0.15554 1.17443 0.81416 0.75701 0.53192 0.84003 0.88880 0.86921 0.14315 0.16886 0.04516 0.50433 0.21663 0.50718 0.25131 0.50441 0.25316 0.50642 0.24876 0.50451 0.25282 0.51304 0.27658 0.51167 0.26087 0.51272 0.27261 0.51201 0.26480 0.51234 0.22317 0.51334 0.22627 0.51053 0.27990 0.51082 0.28029 0.51082 0.26602 0.51072 0.27947 0.51055 0.28071 0.51073 0.26414 0.51567 0.25402 0.51593 0.25641 0.51572 0.25390 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O 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 -0.252003 -0.278645 -0.243108 -0.216383 -0.150740 0.443923 -0.486928 -0.495357 -0.347393 -0.345583 0.294127 0.276623 -0.399475 -0.364956 -0.683411 -0.682640 -0.233640 -0.226388 -0.232737 0.279041 0.241508 0.242430 0.244822 0.242671 0.210373 0.227468 0.214673 0.223193 0.264493 0.260383 0.209570 0.208888 0.223164 0.209817 0.208732 0.225134 0.230308 0.227662 0.230380 0.00000 3.11190441e-01 3.16191132e-01 -1.02216363e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7910 0.8037 -2.5981 2.8322 -101.0529 -103.5721 -115.9386 -1.1109 -2.6919 3.1306 5.8017 3.2824 -9.0841 -1.1109 -2.6919 3.1306 25.6693 20.5958 -0.8602 -43.9023 4.1795 -1.9872 0.9628 19.7410 -15.6530 -2.9584 -5045.8474 -4024.7321 -577.6316 27.2435 174.9993 -55.6928 4.7904 196.8716 105.4216 -1469.7519 -988.1493 -775.9145 73.2066 44.1944 7.2648 0 -883.3836068 7.443E-9 7.235E-6 4.3133891,2.4403918,-6.7537809,-0.8259177,-2.0013858,2.3275322 C01 [X(C15H20O4)] 0.3111904 0.3161911 -1.0221636 @ -0.000009159 -0.000012785 0.000013841 0.000026422 -0.000017033 -0.000007457 0.000006146 -0.000000599 0.000009982 0.000000940 0.000009234 0.000001105 -0.000024810 0.000005563 0.000009384 0.000007259 -0.000001037 -0.000012298 -0.000005709 0.000009429 0.000005778 0.000005768 -0.000011141 0.000008642 0.000002015 0.000002410 0.000007645 -0.000010583 -0.000006247 -0.000002895 0.000003321 0.000016311 -0.000025606 -0.000013246 0.000007026 0.000006327 -0.000005674 0.000007532 0.000000535 0.000001864 -0.000002502 -0.000003941 -0.000000474 0.000001911 0.000006456 0.000001883 0.000002267 0.000003796 0.000001633 0.000000835 -0.000007646 0.000000417 -0.000000900 -0.000007663 0.000002692 -0.000000380 -0.000011666 0.000005733 0.000002400 -0.000004063 0.000006571 -0.000005184 0.000002868 -0.000000588 -0.000006430 0.000007403 0.000000422 -0.000001191 -0.000005422 -0.000002891 0.000005840 -0.000003494 -0.000001172 0.000002195 0.000002140 -0.000002385 0.000004864 0.000004250 -0.000002262 -0.000000028 0.000001144 0.000004610 0.000002125 0.000008859 0.000001142 0.000002307 -0.000006792 0.000000749 -0.000003317 -0.000004649 -0.000003112 -0.000000009 0.000009864 -0.000001894 -0.000001865 0.000007855 -0.000000748 0.000000848 0.000007813 0.000001013 -0.000004830 0.000001860 0.000000067 -0.000004445 0.000003351 -0.000000425 -0.000003658 0.000002080 0.000001312 0.000004433 -0.000009371 0.000001160 -0.000003858 -0.000009025 0.000001994 -0.000000090 -0.000010992 244.15809999999988 AuxInfo=1/0/N:15,16,9,10,19,17,18,7,8,13,14,6,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CC3CCCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;;;s7;s8;s1s3s7;s2s4s8;s6;s6;s9;s10;s13;s14;s17s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000250135 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:15,16,9,10,19,17,18,7,8,13,14,6,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CC3CCCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;;;s7;s8;s1s3s7;s2s4s8;s6;s6;s9;s10;s13;s14;s17s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5410.inp" -scrdir="/scratch/" chk=000250135-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 000250135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 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 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 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 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 (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| 0.000254 0.000049 0.080817 0.027716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.943824e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.7028192750 230 536 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:15,16,9,10,19,17,18,7,8,13,14,6,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CC3CCCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;;;s7;s8;s1s3s7;s2s4s8;s6;s6;s9;s10;s13;s14;s17s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343977 0.000000 2.338347 4.031831 0.000000 3.067344 2.341523 3.795517 0.000000 1.502065 1.458191 2.771310 2.752696 0.000000 2.479892 2.422619 3.529299 4.208526 1.508537 0.000000 2.401001 4.608866 2.478281 4.382267 3.791489 4.663041 0.000000 4.251493 2.401686 5.842581 2.480736 3.756974 4.805650 5.999064 0.000000 3.761054 6.006442 2.926512 5.598637 5.014669 5.738832 1.542750 7.446050 0.000000 5.413354 3.780204 6.680756 2.926938 4.990959 6.169121 6.829368 1.542294 8.181948 0.000000 1.409385 3.543106 1.250556 3.520933 2.470394 3.373052 1.517270 5.282006 2.553425 6.218040 0.000000 2.985128 1.420576 4.349056 1.246253 2.445620 3.723219 4.785893 1.515433 6.166535 2.553707 3.892017 0.000000 3.320662 3.691658 3.457155 5.091029 2.514279 1.416754 5.068771 6.053531 5.819251 7.318389 3.717807 4.849904 0.000000 3.315809 2.812946 4.830255 5.025043 2.553021 1.415967 5.530300 4.943049 6.710563 6.435133 4.452163 4.233112 2.452163 0.000000 4.945996 7.151445 4.437622 6.640937 6.322990 7.083631 2.555358 8.333122 1.542789 8.971776 3.916596 7.200581 7.265936 7.923970 0.000000 6.693325 4.951447 8.151254 4.446286 6.290639 7.336679 8.118356 2.554111 9.516861 1.542652 7.603090 3.916000 8.564916 7.370997 10.202380 0.000000 4.550072 4.836550 4.720220 6.450137 3.817965 2.450354 6.198132 7.174733 6.842823 8.505301 4.965989 6.097874 1.412303 2.829631 8.242532 9.659989 0.000000 4.546015 4.203211 5.799758 6.396500 3.841803 2.447561 6.580834 6.265553 7.614912 7.757425 5.536226 5.618518 2.826310 1.411576 8.828302 8.618659 2.448390 0.000000 5.054654 5.043339 5.757579 7.009788 4.337858 2.829963 6.874582 7.267434 7.676113 8.699943 5.753622 6.421679 2.448828 2.450721 8.975279 9.686009 1.414311 1.414999 0.000000 2.108972 2.121659 2.330754 2.478130 1.105023 2.195544 3.948005 4.066548 4.976081 5.050938 2.494838 2.612745 2.691330 3.448248 6.371022 6.473834 4.086844 4.617916 4.874986 0.000000 2.491731 4.689572 3.260138 4.903353 3.981466 4.645748 1.105658 6.119665 2.204808 7.092582 2.144199 5.051948 5.173421 5.261049 2.839381 8.261925 6.162713 6.237192 6.639441 4.413828 0.000000 2.764278 4.617649 3.058011 3.968105 4.091123 5.208784 1.109613 5.569478 2.187895 6.210161 2.126577 4.478222 5.786139 6.038382 2.776494 7.462802 7.005838 7.215487 7.642957 4.194960 1.768188 0.000000 4.724779 2.524993 6.346971 3.235452 3.949229 4.707156 6.730000 1.106496 8.183225 2.202899 5.865503 2.140586 5.952772 4.644057 9.158286 2.828167 6.933710 5.847983 6.890968 4.316187 6.792014 6.430410 0.000000 4.230840 2.706510 6.114695 3.100143 4.043353 5.024320 5.844525 1.109346 7.351209 2.190785 5.348881 2.128240 6.366899 4.976277 8.095328 2.783991 7.435498 6.286138 7.403399 4.570848 5.790094 5.387367 1.764792 0.000000 3.982058 6.292236 3.015157 6.203855 5.140754 5.583488 2.175665 7.998535 1.106727 8.866789 2.818891 6.670732 5.456766 6.534503 2.184570 10.213785 6.312448 7.263981 7.167494 5.145056 2.542763 3.097582 8.629697 7.915766 0.000000 4.109453 6.183332 2.709304 5.443237 5.160378 5.991333 2.171166 7.545031 1.105255 8.141613 2.747841 6.197897 5.962391 7.115953 2.188041 9.548428 7.062378 8.059024 8.038292 4.881837 3.103629 2.552739 8.300369 7.596272 1.768681 0.000000 5.751515 4.033912 6.712061 2.963408 5.121468 6.275596 7.223734 2.175084 8.491806 1.106373 6.451008 2.809695 7.289516 6.669878 9.392361 2.185052 8.481048 7.953161 8.776307 4.974757 7.609278 6.656736 2.546709 3.099303 9.146620 8.325245 0.000000 5.305607 4.117456 6.432155 2.755895 5.149923 6.478821 6.352839 2.172936 7.635566 1.105553 5.928719 2.761091 7.587819 6.878931 8.305502 2.187235 8.856412 8.256328 9.152960 5.145255 6.683223 5.601906 3.104548 2.554290 8.419152 7.561481 1.767420 0.000000 3.390545 4.038553 2.787040 4.932562 2.702051 2.176982 4.797091 6.313586 5.352384 7.430673 3.390285 4.963391 1.096280 3.442304 6.865404 8.787225 2.183113 3.922509 3.445120 2.459089 5.118171 5.514373 6.338116 6.718281 5.001467 5.320091 7.311973 7.593640 0.000000 3.390354 2.480024 5.287519 4.805417 2.763091 2.172994 5.640593 4.261537 6.971399 5.795900 4.710938 3.828543 3.439421 1.094009 8.066938 6.587625 3.923554 2.183249 3.446137 3.772635 5.290448 5.985207 3.937663 4.143948 6.934405 7.426969 6.163636 6.278926 4.339176 0.000000 5.171352 7.196209 4.794920 6.402158 6.539429 7.486806 2.825603 8.070839 2.199057 8.545823 4.217114 7.035831 7.806073 8.327240 1.106518 9.729131 8.888982 9.350177 9.607750 6.548935 3.211662 2.590785 8.981981 7.820515 3.110523 2.552824 8.992654 7.780393 7.398514 8.358192 0.000000 5.062511 7.282579 4.974697 7.059487 6.517387 7.155504 2.823683 8.490647 2.202240 9.236570 4.260000 7.451349 7.419794 7.823815 1.106499 10.378837 8.296715 8.660776 8.880087 6.744605 2.658903 3.126897 9.280411 8.123273 2.557211 3.114836 9.757003 8.615056 7.168739 7.910419 1.787068 0.000000 5.879360 8.114856 5.050210 7.544190 7.194387 7.887938 3.518859 9.354289 2.196314 9.959203 4.739836 8.172426 7.914552 8.784202 1.104938 11.221554 8.827234 9.614741 9.636712 7.156538 3.849990 3.798673 10.173353 9.161055 2.526210 2.534940 10.325539 9.274116 7.427381 9.008193 1.785706 1.785805 0.000000 7.071227 5.078543 8.588883 4.957887 6.478400 7.348003 8.733850 2.823179 10.166388 2.201815 8.086333 4.252868 8.571901 7.247420 10.943432 1.106414 9.561725 8.394361 9.484568 6.702882 8.833391 8.179430 2.646795 3.137595 10.782769 10.216894 2.556766 3.114070 8.881910 6.451754 10.547297 11.091219 11.970623 0.000000 6.713534 5.150305 8.372060 4.836429 6.505218 7.529164 8.023230 2.824846 9.457264 2.200162 7.674548 4.223328 8.834296 7.448357 10.017716 1.106535 9.904905 8.691573 9.843793 6.834729 8.044086 7.339027 3.196847 2.599272 10.169029 9.599452 3.111606 2.554618 9.121515 6.569626 9.524491 10.092599 11.068144 1.786916 0.000000 7.543893 5.892565 8.829195 5.056513 7.167126 8.283030 8.807626 3.517292 10.139317 2.195511 8.339406 4.739500 9.460274 8.402001 10.770861 1.104756 10.596338 9.662637 10.689417 7.236990 9.029368 8.071510 3.840708 3.804547 10.899342 10.091969 2.526579 2.531940 9.602474 7.653892 10.214055 11.010141 11.758810 1.785342 1.785504 0.000000 5.361910 5.802661 5.114234 7.225593 4.688677 3.441794 6.762777 8.137894 7.197424 9.411985 5.551535 6.994376 2.175421 3.925046 8.615006 10.615048 1.095418 3.442310 2.180634 4.779843 6.801344 7.632127 7.913313 8.449050 6.559836 7.339098 9.317682 9.734038 2.512497 5.018954 9.329472 8.722241 9.082828 10.524294 10.903482 11.519023 0.000000 5.358498 4.850473 6.808332 7.143016 4.725391 3.439851 7.379823 6.675202 8.465861 8.187040 6.441110 6.243349 3.921962 2.175262 9.593223 8.883700 3.441175 1.095657 2.179474 5.574874 6.923733 7.974476 6.164591 6.589000 8.124708 8.981749 8.452892 8.750041 5.018164 2.515314 10.101366 9.332376 10.408870 8.577423 8.880401 9.957122 4.347914 0.000000 6.113095 6.108116 6.743585 8.099666 5.433658 3.925811 7.839567 8.283432 8.562181 9.723619 6.769826 7.492291 3.441839 3.443100 9.831003 10.657758 2.180469 2.181144 1.095850 5.950111 7.557349 8.651322 7.847305 8.399530 7.969974 8.947539 9.792082 10.210549 4.351582 4.352433 10.520303 9.689968 10.443553 10.400109 10.805395 11.671488 2.513161 2.511007 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:15,16,9,10,19,17,18,7,8,13,14,6,11,12,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(13,14)(16,17)(18,19)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CC3CCCCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;;;s7;s8;s1s3s7;s2s4s8;s6;s6;s9;s10;s13;s14;s17s18;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3053912 0.2473460 0.1494023 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= 11935 NPrTT= 60490 LenC2= 10200 LenP2D= 31698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.04D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.919994632160 -882.791035952668 0.128958679492 -883.152625285821 -0.361589333153 -883.232570049183 -0.079944763362 -883.369817135556 -0.137247086373 -883.382495788397 -0.012678652840 -883.383157345509 -0.000661557112 -883.383464433076 -0.000307087567 -883.383495072182 -0.000030639106 -883.383609303222 -0.000114231040 -883.383608961379 0.000000341844 -883.383610044690 -0.000001083311 -883.383610471159 -0.000000426469 -883.383610579040 -0.000000107881 -883.383610582830 -0.000000003790 -883.383610582955 -0.000000000126 -883.383610583129 -0.000000000174 -883.383610583116 0.000000000014 -883.383610583 18 8.790421519393e+02 -4.857079629225e+03 1.696951047428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037464. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.39D+02 4.63D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 8.45D+01 2.12D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.54D-01 5.80D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 9.46D-05 7.58D-04. 67 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.33D-08 1.06D-05. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.03D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 3.90D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.30D-15 Solved reduced A of dimension 542 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.880 -15.240 194.088 17.494 14.822 139.905 275.934 -32.381 309.284 55.988 52.440 285.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2575.600S 2018-02-10T21:02:12.000+01:00 -18.81530 -18.80631 -18.77292 -18.76326 -10.03863 -10.03049 -10.01939 -9.92350 -9.91942 -9.91295 -9.91179 -9.91177 -9.91160 -9.91122 -9.91096 -9.90180 -9.89579 -9.88949 -9.88463 -1.02922 -1.00108 -0.95097 -0.92358 -0.78533 -0.73734 -0.72586 -0.70868 -0.68033 -0.66377 -0.64981 -0.61995 -0.56479 -0.55615 -0.54910 -0.52968 -0.51296 -0.50189 -0.47730 -0.45368 -0.44434 -0.43651 -0.43044 -0.42158 -0.40953 -0.40397 -0.39720 -0.39287 -0.38538 -0.37824 -0.37364 -0.36775 -0.36371 -0.34020 -0.33880 -0.33438 -0.32808 -0.32338 -0.31508 -0.31174 -0.30861 -0.30616 -0.30119 -0.29793 -0.29382 -0.28772 -0.27626 -0.26436 -0.23874 -0.23306 -0.23087 -0.22567 -0.06139 -0.05066 -0.04493 -0.04147 0.05909 0.06579 0.07943 0.08702 0.09469 0.09740 0.10313 0.10595 0.11737 0.12536 0.12752 0.12898 0.13813 0.14155 0.14830 0.15064 0.15408 0.15841 0.16107 0.16540 0.17122 0.17581 0.17845 0.18767 0.19384 0.19517 0.20110 0.20425 0.21593 0.22170 0.22353 0.22631 0.23285 0.23756 0.24809 0.25628 0.26257 0.26846 0.27212 0.27439 0.27773 0.28139 0.28647 0.29083 0.29237 0.30159 0.30749 0.31002 0.31638 0.33140 0.33559 0.34138 0.34743 0.35396 0.35585 0.36735 0.37676 0.38441 0.38771 0.39228 0.39902 0.40281 0.41273 0.41755 0.41963 0.43668 0.44861 0.45060 0.47100 0.47298 0.48623 0.48874 0.49016 0.50019 0.51316 0.51853 0.55044 0.56861 0.60373 0.60474 0.62254 0.63132 0.65402 0.65805 0.66122 0.67542 0.68671 0.72577 0.72754 0.74157 0.76340 0.81308 0.83145 0.83901 0.84721 0.86326 0.87754 0.89015 0.90848 0.91197 0.92642 0.94120 0.95144 0.95524 0.97042 0.97926 0.99755 1.00677 1.03066 1.03398 1.04834 1.05076 1.06143 1.07536 1.08104 1.09774 1.10394 1.10886 1.11867 1.12563 1.13987 1.17678 1.18927 1.22827 1.23713 1.26796 1.28471 1.30157 1.33249 1.39914 1.42136 1.49103 1.64453 1.69293 1.73196 1.81869 22.32348 22.38430 22.40293 22.50641 22.53970 22.54404 22.55158 22.58643 22.62495 22.63138 22.64966 22.65495 22.66127 22.67711 22.77218 41.50522 41.52803 41.53925 41.55629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O 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 -0.252050 -0.278510 -0.243157 -0.216311 -0.150643 0.444023 -0.487060 -0.495417 -0.347586 -0.345564 0.294258 0.276385 -0.399694 -0.364818 -0.683387 -0.682660 -0.233638 -0.226400 -0.232741 0.278986 0.241544 0.242477 0.244844 0.242700 0.210443 0.227534 0.214675 0.223199 0.264532 0.260357 0.209585 0.208903 0.223156 0.209825 0.208745 0.225132 0.230292 0.227673 0.230367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.252050 -0.278510 -0.243157 -0.216311 0.128344 0.444023 -0.003039 -0.007874 0.090391 0.092311 0.294258 0.276385 -0.135162 -0.104461 -0.041743 -0.038958 -0.003346 0.001273 -0.002374 0.00000 -3.73324245e-01 -3.99765382e-01 -9.70709082e-01 1.85879537e+02 -1.52401991e+01 1.94088367e+02 1.74938391e+01 1.48220132e+01 1.39904840e+02 -9.0506 -2.0958 -0.0006 -0.0005 -0.0004 5.4722 14.5879 19.0163 23.4138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7522 18.8046 23.3328 36.4078 42.3155 48.6203 57.3725 60.4654 90.1081 95.9819 124.1205 155.7984 182.4881 213.5810 229.2510 230.4570 245.2735 269.8683 281.8170 317.1646 338.5059 353.0434 402.1655 431.8321 530.2436 533.6643 556.7301 558.1851 600.0500 616.2594 683.5366 688.5048 704.2227 737.1945 738.0304 763.0481 836.3290 841.2889 860.0489 864.6751 869.0790 870.8284 896.3336 910.6462 924.9495 941.0757 984.6655 990.5391 992.0025 1001.1193 1029.0444 1051.5411 1056.9051 1074.5187 1087.7493 1094.9968 1102.4398 1108.4915 1127.3109 1137.4718 1174.3004 1190.1175 1212.7888 1219.9506 1220.1984 1280.3201 1282.2778 1292.1927 1295.5943 1314.1480 1324.3857 1349.5101 1362.1449 1362.9683 1388.6401 1393.1576 1394.8469 1437.7377 1439.2474 1443.0163 1472.9085 1473.8468 1479.1852 1479.7401 1485.4645 1485.7502 1486.6957 1595.8092 1617.2755 1644.7445 1665.8032 2974.1857 2975.1231 2983.2711 2983.4338 3002.6976 3003.5888 3034.0400 3038.3313 3051.5170 3053.1639 3055.2527 3076.8073 3078.4258 3079.5150 3079.6021 3126.5293 3135.0768 3146.8084 3161.0356 3172.8053 2.9204 2.4605 3.2591 2.9149 2.5603 2.7839 4.7357 7.7997 3.0610 3.0570 4.3016 4.3908 4.5927 5.8675 1.0853 1.0792 6.2248 4.7452 4.9072 6.4715 3.5570 3.4915 2.8293 3.9525 3.2338 4.1787 4.1235 3.6146 5.7849 6.4381 6.3809 5.6865 1.8371 1.1901 1.1885 1.9078 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