Gaussian 09 GINC-KIMIK2072 CBGUSER 000103376 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:8,6,7,15,12,13,10,4,5,11,9,3,14,2,1/E:(2,3)(8,9)/CRV:4.3,6.3,13.3,14.1/rA:35OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;;s9;s9;s10;s9;s1s2s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29333.inp" -scrdir="/scratch/" chk=000103376.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103376 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 16 16 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 3 14 14 4 5 16 6 17 18 7 19 20 8 21 22 8 23 24 25 26 10 11 13 27 12 28 29 14 30 31 15 32 33 15 34 35 1.4235 1.3696 1.2233 1.5281 1.528 1.0985 1.5253 1.0981 1.0949 1.5252 1.0967 1.0978 1.5269 1.0959 1.0969 1.527 1.097 1.0957 1.0958 1.097 1.5358 1.5212 1.4977 1.0976 1.5289 1.0955 1.0983 1.5107 1.0963 1.0976 1.4915 1.0948 1.0938 1.3363 1.0808 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 10 10 10 11 11 13 9 9 9 12 12 28 9 9 9 14 14 30 10 10 10 15 15 32 9 9 15 1 1 2 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 14 4 5 16 5 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 11 13 27 13 27 27 12 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 15 34 34 2 11 11 13 35 35 115.787 109.6123 109.6141 108.3867 111.6093 109.5942 107.9546 111.5912 109.5462 111.8183 109.7678 108.3232 105.6094 111.5912 109.759 109.6064 110.1222 109.9148 105.6767 111.5889 109.6947 109.4378 109.6114 109.4245 106.9712 111.5858 109.4272 109.6857 109.4059 109.6676 106.9557 111.7522 109.6563 109.3617 109.6513 109.3543 106.9437 112.3155 102.2839 109.9844 113.1959 110.1475 108.6192 105.9879 111.9491 111.2889 111.4654 109.2155 106.9651 112.1141 110.6767 109.921 107.4402 109.0467 107.4987 102.7355 111.6815 111.1098 110.368 111.8811 108.9879 111.7924 124.0816 124.0601 125.6169 109.1709 125.2121 111.8463 123.8415 124.2769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 3 3 1 1 1 5 5 5 16 16 16 1 1 1 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 11 11 11 13 13 13 27 27 27 10 10 10 13 13 13 27 27 27 10 10 11 11 27 27 9 9 9 28 28 28 29 29 29 9 9 30 30 31 31 10 10 32 32 33 33 9 9 34 34 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 3 3 3 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 4 5 16 2 11 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 12 28 29 12 28 29 12 28 29 14 30 31 14 30 31 14 30 31 15 34 15 34 15 34 15 32 33 15 32 33 15 32 33 1 2 1 2 1 2 13 35 13 35 13 35 12 35 12 35 58.5775 -178.6012 -61.0002 30.0122 -150.0266 176.0171 54.2496 -62.4746 54.3864 -67.3812 175.8947 -65.1485 173.084 56.3599 -176.0234 61.6131 -54.0284 -54.3937 -176.7572 67.6013 66.1059 -56.2576 -171.8992 -54.271 -175.9412 66.9885 67.3684 -54.3018 -171.3721 -177.7834 60.5463 -56.524 54.2824 -66.9444 176.0154 176.4371 55.2103 -61.8298 -67.5346 171.2386 54.1984 54.2615 176.0646 -66.9646 175.9799 -62.217 54.7538 -67.0057 54.7974 171.7682 -54.2671 -176.0731 66.9633 66.9721 -54.8339 -171.7975 -176.0106 62.1834 -54.7802 -143.7575 94.5153 -25.1321 -22.0819 -143.809 96.5436 93.1877 -28.5395 -148.1868 -64.4773 175.5798 56.9848 -179.6969 60.3602 -58.2348 58.4858 -61.4571 179.9478 14.2761 -168.5735 135.3461 -47.5035 -101.9841 75.1663 22.0015 -96.2829 141.7915 144.0383 25.7538 -96.1718 -97.9868 143.7287 21.8031 149.231 -30.8075 -88.9559 91.0056 27.2683 -152.7702 -13.8876 168.193 105.3173 -72.6021 -133.1412 48.9395 -0.3105 177.5981 -177.4617 0.4469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7760 LenP2D= 25548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.63D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00385 0.00474 0.00537 0.00611 0.00678 0.00704 0.01143 0.01391 0.01905 0.01951 0.01988 0.02296 0.03436 0.03515 0.03717 0.03985 0.04057 0.04075 0.04360 0.04392 0.04577 0.04803 0.04821 0.04867 0.04971 0.05297 0.05365 0.05539 0.05615 0.05958 0.06016 0.06067 0.06552 0.07198 0.07638 0.07877 0.07932 0.07994 0.08119 0.08141 0.08187 0.08273 0.08387 0.08838 0.09521 0.10472 0.12005 0.12041 0.13064 0.13840 0.14024 0.15870 0.15883 0.15989 0.17886 0.19783 0.21059 0.21628 0.21985 0.22382 0.25089 0.26396 0.27546 0.27965 0.28308 0.28630 0.28686 0.29482 0.29838 0.30145 0.30314 0.31158 0.32146 0.33066 0.33772 0.33876 0.33898 0.33922 0.33934 0.33992 0.34016 0.34032 0.34062 0.34080 0.34090 0.34153 0.34157 0.34215 0.34245 0.34353 0.34390 0.34766 0.35919 0.35974 0.39819 0.51936 0.56347 0.91584 RFO step: Lambda=-9.17340898D-09. 1 2 0.00092526 0.00000035 0.00000019 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.84400 2.63939 2.37029 2.90814 2.89940 2.09373 2.92875 2.09442 2.08805 2.92889 2.08966 2.09365 2.92502 2.09097 2.09697 2.92528 2.09710 2.09099 2.09187 2.09700 2.95906 2.91986 2.88256 2.09876 2.95292 2.08331 2.09291 2.87636 2.09711 2.08826 2.87972 2.09719 2.09108 2.56689 2.07214 2.07028 2.04521 1.91350 1.85525 1.87680 1.96120 1.91328 1.94104 1.92306 1.89569 1.91561 1.91492 1.93151 1.88226 1.92563 1.91647 1.89774 1.93437 1.91614 1.87240 1.94339 1.91240 1.90863 1.92829 1.90749 1.86175 1.94379 1.91046 1.91208 1.90570 1.92774 1.86221 1.93937 1.92279 1.90589 1.92226 1.90607 1.86585 1.98954 1.79407 1.91283 1.97957 1.87110 1.91588 1.84901 1.95399 1.90282 1.97211 1.90828 1.87680 1.96911 1.92202 1.94160 1.86932 1.90403 1.85276 1.80089 1.94770 1.96329 1.92546 1.96907 1.85938 1.95753 2.13826 2.18643 2.15452 1.92758 2.20085 1.94983 2.14677 2.18573 1.48675 -2.67258 -0.59230 -0.01294 3.10660 3.04669 0.94870 -1.10524 0.98770 -1.11028 3.11896 -1.18006 3.00514 0.95120 -3.07976 1.06632 -0.97743 -0.98662 -3.12373 1.11571 1.16568 -0.97143 -3.01518 -0.96726 -3.10578 1.14252 1.11908 -1.01944 -3.05432 -3.08910 1.05557 -0.97932 0.96505 -1.14397 3.10291 3.09160 0.98258 -1.05372 -1.12621 3.04796 1.01166 0.96522 3.10055 -1.13842 3.09456 -1.05329 0.99092 -1.14523 0.99010 3.03431 -0.96291 -3.09855 1.14063 1.14889 -0.98674 -3.03076 -3.09173 1.05582 -0.98820 -2.49062 1.63562 -0.43875 -0.34080 -2.49775 1.71106 1.69569 -0.46126 -2.53563 -1.20205 2.99362 0.94437 3.03582 0.94830 -1.10094 0.91811 -1.16941 3.06453 0.21971 -2.96668 2.37617 -0.81022 -1.81462 1.28218 0.34131 -1.72596 2.46845 2.48683 0.41956 -1.66923 -1.70690 2.50902 0.42023 2.81763 -0.34673 -1.34786 1.77096 0.65041 -2.51395 -0.21811 2.96585 1.86460 -1.23463 -2.34135 0.84261 -0.00156 3.09653 -3.09689 0.00121 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 0.00019 0.00015 0.00001 0.00004 0.00003 0.00006 0.00002 0.00005 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 0.00013 0.00011 0.00010 -0.00093 -0.00092 -0.00104 -0.00103 -0.00095 -0.00093 -0.00008 -0.00005 -0.00007 -0.00004 -0.00006 -0.00003 0.00005 0.00001 0.00001 -0.00002 0.00009 -0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00007 -0.00005 -0.00007 0.00000 0.00005 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00002 0.00006 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00016 -0.00016 -0.00022 -0.00002 0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00006 0.00009 0.00005 0.00005 0.00008 0.00008 0.00002 0.00005 0.00005 0.00002 0.00005 0.00005 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00006 -0.00010 -0.00011 -0.00009 -0.00013 -0.00014 -0.00010 -0.00014 -0.00014 0.00002 0.00007 0.00005 0.00001 0.00006 0.00004 0.00002 0.00007 0.00005 -0.00012 -0.00010 -0.00015 -0.00012 -0.00011 -0.00016 -0.00010 -0.00009 -0.00014 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00016 0.00011 0.00015 0.00011 0.00015 0.00011 0.00005 0.00010 0.00011 0.00006 0.00011 0.00012 0.00003 0.00009 0.00010 -0.00019 -0.00016 -0.00020 -0.00016 -0.00020 -0.00017 0.00005 -0.00002 0.00000 -0.00008 0.00001 -0.00006 -0.00014 -0.00006 -0.00009 -0.00001 0.00027 -0.00008 0.00002 -0.00002 -0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00008 -0.00012 0.00005 0.00011 0.00006 0.00004 -0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00004 -0.00008 0.00003 0.00000 0.00003 0.00006 -0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00031 -0.00032 -0.00036 0.00009 0.00013 -0.00016 -0.00017 -0.00013 -0.00007 -0.00008 -0.00004 -0.00026 -0.00026 -0.00023 0.00013 0.00015 0.00011 0.00007 0.00009 0.00005 0.00029 0.00031 0.00027 0.00008 0.00010 0.00010 0.00005 0.00007 0.00007 0.00007 0.00009 0.00008 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00007 -0.00007 -0.00007 -0.00011 -0.00011 -0.00007 -0.00010 -0.00010 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00020 -0.00021 -0.00024 -0.00018 -0.00020 -0.00023 -0.00019 -0.00021 -0.00024 0.00008 0.00015 0.00011 0.00009 0.00016 0.00011 0.00008 0.00016 0.00011 0.00017 0.00015 0.00018 0.00017 0.00018 0.00016 0.00014 0.00017 0.00017 0.00015 0.00019 0.00019 0.00016 0.00020 0.00020 -0.00112 -0.00107 -0.00124 -0.00119 -0.00115 -0.00110 -0.00003 -0.00007 -0.00007 -0.00012 -0.00005 -0.00009 -0.00009 -0.00005 -0.00008 -0.00003 2.84427 2.63931 2.37031 2.90812 2.89934 2.09371 2.92873 2.09442 2.08804 2.92891 2.08966 2.09364 2.92502 2.09097 2.09696 2.92527 2.09710 2.09099 2.09187 2.09701 2.95904 2.91986 2.88257 2.09876 2.95289 2.08332 2.09292 2.87640 2.09712 2.08823 2.87973 2.09719 2.09108 2.56689 2.07214 2.07028 2.04515 1.91347 1.85517 1.87668 1.96125 1.91339 1.94109 1.92310 1.89564 1.91559 1.91493 1.93152 1.88226 1.92562 1.91651 1.89775 1.93434 1.91613 1.87241 1.94339 1.91238 1.90866 1.92829 1.90749 1.86176 1.94381 1.91046 1.91206 1.90570 1.92774 1.86221 1.93938 1.92278 1.90589 1.92223 1.90609 1.86585 1.98956 1.79404 1.91284 1.97959 1.87108 1.91588 1.84901 1.95400 1.90281 1.97212 1.90824 1.87682 1.96908 1.92194 1.94163 1.86932 1.90405 1.85283 1.80087 1.94769 1.96331 1.92545 1.96910 1.85938 1.95751 2.13828 2.18643 2.15452 1.92762 2.20082 1.94984 2.14678 2.18572 1.48643 -2.67290 -0.59266 -0.01285 3.10673 3.04653 0.94854 -1.10537 0.98763 -1.11036 3.11892 -1.18032 3.00488 0.95097 -3.07963 1.06647 -0.97732 -0.98656 -3.12364 1.11576 1.16597 -0.97112 -3.01490 -0.96718 -3.10568 1.14262 1.11913 -1.01937 -3.05426 -3.08903 1.05566 -0.97923 0.96503 -1.14400 3.10289 3.09160 0.98257 -1.05372 -1.12622 3.04793 1.01164 0.96518 3.10047 -1.13849 3.09449 -1.05340 0.99082 -1.14530 0.98999 3.03421 -0.96292 -3.09853 1.14064 1.14890 -0.98672 -3.03073 -3.09173 1.05584 -0.98817 -2.49082 1.63541 -0.43900 -0.34099 -2.49795 1.71083 1.69550 -0.46146 -2.53586 -1.20197 2.99377 0.94448 3.03590 0.94846 -1.10083 0.91819 -1.16925 3.06464 0.21988 -2.96652 2.37636 -0.81005 -1.81444 1.28234 0.34145 -1.72578 2.46861 2.48698 0.41975 -1.66904 -1.70674 2.50922 0.42043 2.81651 -0.34781 -1.34910 1.76976 0.64927 -2.51505 -0.21814 2.96577 1.86453 -1.23474 -2.34139 0.84252 -0.00166 3.09649 -3.09697 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000005 0.003463 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.859268e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 3 14 14 4 5 16 6 17 18 7 19 20 8 21 22 8 23 24 25 26 10 11 13 27 12 28 29 14 30 31 15 32 33 15 34 35 1.505 1.3967 1.2543 1.5389 1.5343 1.108 1.5498 1.1083 1.1049 1.5499 1.1058 1.1079 1.5479 1.1065 1.1097 1.548 1.1097 1.1065 1.107 1.1097 1.5659 1.5451 1.5254 1.1106 1.5626 1.1024 1.1075 1.5221 1.1097 1.1051 1.5239 1.1098 1.1066 1.3583 1.0965 1.0955 -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 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 3 1 1 1 4 4 5 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 10 10 10 11 11 13 9 9 9 12 12 28 9 9 9 14 14 30 10 10 10 15 15 32 9 9 15 1 1 2 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 14 4 5 16 5 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 11 13 27 13 27 27 12 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 15 34 34 2 11 11 13 35 35 117.1821 109.6353 106.2979 107.5329 112.3686 109.6231 111.2132 110.1833 108.6149 109.7565 109.7168 110.6673 107.8455 110.3305 109.8056 108.7327 110.8313 109.7869 107.2808 111.3481 109.5726 109.3567 110.4829 109.2911 106.6706 111.3708 109.4613 109.5541 109.1888 110.4515 106.6969 111.118 110.1677 109.1994 110.1374 109.2099 106.9054 113.9922 102.7925 109.5972 113.4209 107.2059 109.7716 105.9407 111.9551 109.0237 112.9938 109.3361 107.5326 112.8219 110.1238 111.2454 107.1042 109.0927 106.1555 103.1836 111.5953 112.4884 110.321 112.8192 106.5345 112.1584 122.5132 125.2733 123.4447 110.4422 126.0995 111.7172 123.0009 125.2329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 3 3 1 1 1 5 5 5 16 16 16 1 1 1 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 11 11 11 13 13 13 27 27 27 10 10 10 13 13 13 27 27 27 10 10 11 11 27 27 9 9 9 28 28 28 29 29 29 9 9 30 30 31 31 10 10 32 32 33 33 9 9 34 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 3 3 3 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 5 16 2 11 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 12 28 29 12 28 29 12 28 29 14 30 31 14 30 31 14 30 31 15 34 15 34 15 34 15 32 33 15 32 33 15 32 33 1 2 1 2 1 2 13 35 13 35 13 35 12 35 12 85.1843 -153.1278 -33.9365 -0.7415 177.995 174.5622 54.3567 -63.3257 56.591 -63.6145 178.7031 -67.6124 172.1821 54.4997 -176.4573 61.0956 -56.0027 -56.5293 -178.9764 63.9253 66.7886 -55.6586 -172.7568 -55.42 -177.9481 65.4615 64.1186 -58.4094 -174.9998 -176.9922 60.4797 -56.1106 55.293 -65.5447 177.7838 177.1358 56.298 -60.3735 -64.527 174.6352 57.9637 55.3029 177.6483 -65.2269 177.3055 -60.3492 56.7756 -65.6171 56.7283 173.8531 -55.1706 -177.5336 65.353 65.8268 -56.5362 -173.6496 -177.1432 60.4938 -56.6196 -142.7018 93.7141 -25.1386 -19.5266 -143.1107 98.0366 97.1562 -26.428 -145.2807 -68.8725 171.5217 54.1085 173.9395 54.3337 -63.0794 52.6037 -67.0021 175.5848 12.5884 -169.9781 136.1446 -46.422 -103.9698 73.4637 19.5559 -98.8899 141.4315 142.4848 24.0389 -95.6396 -97.7981 143.756 24.0775 161.4384 -19.8664 -77.2269 101.4683 37.266 -144.0388 -12.4966 169.9305 106.8339 -70.7391 -134.1492 48.2778 -0.0897 177.4183 -177.4386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:8,6,7,15,12,13,10,4,5,11,9,3,14,2,1/E:(2,3)(8,9)/CRV:4.3,6.3,13.3,14.1/rA:35OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;;s9;s9;s10;s9;s1s2s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307286 0.000000 1.423505 2.778674 0.000000 2.412847 3.081601 1.528127 0.000000 2.412784 4.252998 1.528019 2.527819 0.000000 3.767578 4.314437 2.525309 1.525312 2.952460 0.000000 3.767460 5.215925 2.525161 2.952454 1.525241 2.528082 0.000000 4.239759 5.381357 2.949261 2.524235 2.524244 1.526870 1.527009 0.000000 3.634442 2.888314 4.664662 4.557982 5.919255 6.009890 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2.816747 3.406534 2.186278 2.836702 1.109736 2.181066 7.656433 8.132191 6.437885 9.682772 8.964784 5.110716 9.975558 2.684128 4.076995 4.226559 2.512427 3.101495 3.847300 2.669055 0.000000 4.611368 6.183003 3.489105 3.988874 2.185072 3.515890 1.106503 2.194907 8.335976 8.810203 6.948102 10.321264 9.509160 5.834848 10.516993 3.854242 4.209717 5.032343 2.538137 2.507827 4.362539 3.848058 1.778047 0.000000 5.378030 6.409918 3.967097 3.518412 3.518542 2.191510 2.191242 1.106972 8.875806 8.950846 7.731487 10.487551 10.234361 6.393726 11.034524 4.233891 3.847393 4.363108 4.365570 3.851673 2.540776 2.500932 2.497810 2.540903 0.000000 4.495680 6.002934 3.383617 2.837170 2.838981 2.181047 2.181304 1.109687 8.046190 8.071914 6.820201 9.552044 9.290265 5.681924 10.038193 4.091436 2.664034 3.849057 3.851611 2.671030 2.504429 3.094084 3.093267 2.503253 1.780788 0.000000 4.065751 2.650961 5.138318 5.721752 6.349548 7.078842 7.596760 8.020872 1.110614 2.202723 2.153160 3.057644 2.169426 2.712440 3.022291 4.951366 6.060179 5.156223 6.281445 6.669819 7.671543 7.043411 7.590580 8.475091 8.975301 8.351795 0.000000 4.426331 3.036624 5.266531 5.170133 6.686891 6.499648 7.761712 7.713514 2.226692 1.102443 3.165129 2.236746 3.324768 3.272522 3.331590 5.281353 5.357644 4.313151 7.008755 6.868547 6.760450 6.587849 7.891067 8.743137 8.631479 7.927815 2.397763 0.000000 3.941480 3.578621 5.046529 4.946510 6.253197 6.430424 7.482601 7.435012 2.192971 1.107522 2.634702 2.194183 2.978762 3.159023 2.983039 5.414250 4.777612 4.342048 6.608473 6.152658 6.683869 6.800285 7.848563 8.346449 8.450635 7.413182 3.046146 1.782588 0.000000 2.771707 3.045459 4.148560 5.157868 4.858505 6.559712 6.328119 7.049968 2.190620 3.557139 1.109744 4.565802 2.785944 2.131180 4.062627 4.282510 5.289123 5.087696 4.560308 4.986268 7.336105 6.747939 6.516867 6.978588 8.086242 7.225999 2.536646 4.131918 3.684616 0.000000 2.500295 3.272440 3.978632 4.539169 4.775717 6.067736 6.246994 6.638266 2.201362 2.836865 1.105057 3.918629 2.868208 2.153676 3.736713 4.474061 4.351911 4.434012 4.835884 4.602570 6.649506 6.494697 6.673775 6.925594 7.729125 6.595839 3.088153 3.566810 2.449613 1.770628 0.000000 6.468469 5.192868 7.529900 7.543745 8.858202 8.918998 10.056117 10.086688 3.094734 2.224840 4.550555 1.109785 3.041958 5.270115 2.174504 7.553043 7.615235 6.730580 9.048669 8.951278 9.158516 9.024149 10.201226 10.987449 11.035818 10.233560 3.295586 2.439305 3.059669 5.261988 4.842062 0.000000 6.271581 5.591108 7.415775 7.282584 8.627482 8.720450 9.871654 9.793407 3.399439 2.233606 4.501916 1.106553 3.233570 5.344627 2.203320 7.696188 7.094876 6.577815 8.919254 8.503495 8.870866 9.040420 10.206538 10.734652 10.788583 9.747851 4.086465 2.849339 2.391878 5.328328 4.370657 1.776250 0.000000 5.265111 4.937640 6.684504 7.433021 7.511960 8.919493 8.986309 9.578497 2.308080 3.467917 2.916295 3.445015 1.096529 4.344061 2.183511 6.790905 7.452761 7.116802 7.255386 7.530684 9.549163 9.108081 9.180676 9.654263 10.630902 9.683066 2.756731 4.346428 3.946380 2.703979 3.217509 4.039668 4.238321 0.000000 6.918277 6.338556 8.293967 8.630776 9.317664 10.148550 10.739381 11.025268 3.450384 3.470877 4.611319 2.311064 2.182272 5.922971 1.095546 8.483554 8.514903 8.094672 9.296258 9.226706 10.541277 10.404878 11.011329 11.496608 12.077673 11.030211 4.018605 4.355899 3.951547 4.918653 4.628489 2.752518 2.671743 2.623584 0.000000 1.8233296 0.2142919 0.2031008 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7546 LenP2D= 24586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.89D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.546940944447 -656.577528931750 -0.030587987303 -656.819492423882 -0.241963492131 -655.812858782106 1.006633641775 -656.818086532077 -1.005227749971 -656.934119027627 -0.116032495550 -656.935490124381 -0.001371096754 -656.935688486201 -0.000198361820 -656.935708871663 -0.000020385461 -656.935839603051 -0.000130731388 -656.935838650779 0.000000952272 -656.935840118741 -0.000001467962 -656.935840095791 0.000000022950 -656.935840141220 -0.000000045429 -656.935840143117 -0.000000001897 -656.935840143206 -0.000000000090 -656.935840143207 0.000000000000 -656.935840143 17 6.546641297860e+02 -3.576561070537e+03 1.241938200080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32429529e-01 4.58109355e-01 -5.88411857e-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 8 8 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 0.008644050 -0.009255238 -0.024649946 -0.006117079 0.006490371 0.041967420 -0.033661353 0.010149750 0.013377045 0.002600643 0.008219203 0.002259142 0.005814176 -0.007344801 -0.005932408 -0.002421363 0.002327203 -0.000469161 -0.002208336 0.000359678 0.000521890 -0.004107123 0.003010373 0.000546777 -0.002861452 -0.003632539 0.000211939 -0.009113818 0.008321975 0.011932007 -0.000889639 -0.005680569 -0.000075560 0.000228670 0.010197517 -0.003037310 0.002178158 -0.014142154 -0.003669423 0.025303376 -0.011328615 -0.030777065 0.014663545 0.006552863 -0.007878950 -0.002592636 -0.000046866 0.008868301 0.000369529 0.000433622 -0.008727898 0.004559573 -0.002876231 0.005173344 -0.000315174 -0.006954639 0.000854197 0.003553851 0.003751913 -0.005584330 0.002041269 0.006636076 0.001746630 -0.002292598 -0.001788555 0.007318431 -0.003487441 -0.002648155 0.006790842 -0.005129915 -0.002376883 -0.004304664 -0.006288872 0.004206175 0.001201987 0.002011285 0.003086824 -0.007146645 -0.002423725 -0.004063025 0.007650426 -0.003944949 0.000894439 0.004476459 -0.003943152 -0.001916621 -0.004874007 0.003336709 -0.007991665 -0.001958340 -0.000874141 -0.000733429 -0.003632088 0.004171928 0.005735510 0.006331145 0.001678465 0.009404992 -0.001115599 0.002316632 -0.010228251 -0.002864587 0.009200908 0.003229754 -0.004530000 0.041967420 0.008908663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.956807967089 -656.956843376711 -0.000035409621 -656.956842935965 0.000000440746 -656.956843496412 -0.000000560447 -656.956843553261 -0.000000056849 -656.956843557972 -0.000000004711 -656.956843558133 -0.000000000161 -656.956843558168 -0.000000000035 -656.956843558154 0.000000000013 -656.956843558 9 6.535537169979e+02 -3.498997039685e+03 1.203984503078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -18.795263 -18.753261 -10.020923 -9.951910 -9.907471 -9.902423 -9.895959 -9.894735 -9.894626 -9.893523 -9.892646 -9.892380 -9.891529 -9.891324 -9.885940 -0.996984 -0.921041 -0.764038 -0.755682 -0.699132 -0.672593 -0.669123 -0.631827 -0.607637 -0.558360 -0.550354 -0.510145 -0.499033 -0.488351 -0.471806 -0.441997 -0.432315 -0.427646 -0.416645 -0.402242 -0.395097 -0.389600 -0.382295 -0.363218 -0.354871 -0.338210 -0.334376 -0.328827 -0.324249 -0.317518 -0.302352 -0.301296 -0.296734 -0.292747 -0.289998 -0.282853 -0.278598 -0.273578 -0.270973 -0.242828 -0.221577 -0.202956 -0.039466 -0.012647 0.055372 0.087292 0.098370 0.102243 0.106660 0.110448 0.114858 0.118759 0.122328 0.125650 0.131913 0.135324 0.142874 0.143611 0.152271 0.166038 0.169167 0.174997 0.181225 0.183355 0.186604 0.188087 0.190109 0.198535 0.201290 0.211211 0.212137 0.220591 0.223292 0.230701 0.233419 0.243310 0.255154 0.266069 0.271324 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85924 0.94928 0.91846 0.98187 1.24364 1.18546 0.16951 0.46605 0.37701 1.13253 0.85916 0.97471 0.85879 1.30383 1.02459 1.05016 0.44759 0.38118 0.21813 1.17449 0.81402 0.74662 0.55439 0.70543 0.91344 0.91110 -0.03046 0.06470 0.10459 1.17428 0.81422 0.72459 0.62656 0.88822 0.85682 0.92326 0.12217 0.10030 0.20146 1.17428 0.81420 0.72366 0.63409 0.85743 0.91678 0.89371 0.06966 0.20451 0.15831 1.17430 0.81426 0.72230 0.63272 0.84652 0.91397 0.89298 0.05737 0.18364 0.16203 1.17430 0.81427 0.72282 0.62570 0.86904 0.87163 0.91243 0.12280 0.09362 0.18922 1.17430 0.81429 0.72303 0.62779 0.89508 0.85954 0.89829 0.14382 0.08265 0.16910 1.17434 0.81415 0.72824 0.56466 0.85170 0.86557 0.90212 0.02578 0.02715 0.11408 1.17433 0.81425 0.72498 0.64098 0.86169 0.85544 0.93078 0.10787 0.11559 0.25164 1.17426 0.81410 0.72593 0.67333 0.85303 0.92520 0.90612 0.08019 0.24115 0.18676 1.17431 0.81425 0.72721 0.64074 0.85923 0.89450 0.90634 0.09676 0.15954 0.18579 1.17448 0.81410 0.75650 0.50313 0.87674 0.91419 0.78577 0.04787 0.16551 0.21446 1.17468 0.81393 0.80797 0.25513 0.85868 0.71651 0.84881 0.03719 0.16453 0.06670 1.17450 0.81417 0.75827 0.50391 0.91435 0.87411 0.77966 0.15478 0.04121 0.21019 0.51270 0.25724 0.51123 0.28770 0.51329 0.25179 0.51361 0.27408 0.51138 0.28192 0.51450 0.28011 0.51273 0.28755 0.51306 0.29002 0.51482 0.27968 0.51482 0.28199 0.51296 0.29618 0.51087 0.24724 0.51493 0.24465 0.51466 0.28197 0.50648 0.25046 0.50764 0.23885 0.51064 0.27207 0.51330 0.27384 0.51478 0.25214 0.51446 0.25731 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 O O 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 -0.282930 -0.250645 0.041682 -0.431866 -0.446633 -0.400101 -0.395855 -0.387880 -0.067780 -0.477536 -0.580066 -0.458686 -0.252749 0.255862 -0.225145 0.230055 0.201067 0.234920 0.212312 0.206699 0.205391 0.199714 0.196920 0.205502 0.203190 0.190857 0.241890 0.240413 0.203374 0.243060 0.253509 0.217293 0.212859 0.233079 0.228225 0.00000 -4.71098884e-01 8.28229521e-02 -5.02737251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1974 0.2105 -1.2778 1.7638 -81.2438 -87.5950 -96.0992 0.1686 -1.4815 0.8518 7.0689 0.7176 -7.7865 0.1686 -1.4815 0.8518 0.1776 -41.9600 9.6200 7.3079 -5.6038 1.4351 -2.1226 -10.2929 2.2536 4.4688 -6209.0009 -623.0492 -367.2266 108.9067 -21.8016 50.0241 -66.2785 33.4927 -70.3676 -1148.7908 -1123.2840 -162.9888 -3.2808 -3.4225 22.1724 0 -656.9568436 3.506E-9 1.215E-5 5.2555344,0.5335325,-5.7890669,0.1253503,-1.1014471,0.633319 C01 [X(C13H20O2)] -0.4710989 0.082823 -0.5027373 @ 0.000067204 -0.000015333 -0.000009911 -0.000002762 -0.000007004 0.000003628 -0.000058790 0.000027975 0.000021855 -0.000016681 0.000001180 0.000010629 0.000019737 0.000005067 -0.000014520 0.000009851 -0.000005163 0.000006932 -0.000002529 0.000012436 -0.000002643 0.000000247 -0.000000944 -0.000005604 -0.000005135 -0.000000059 -0.000004638 0.000002728 -0.000012720 0.000011350 0.000011878 0.000003826 -0.000011171 -0.000002068 0.000000907 0.000005885 0.000002272 -0.000002455 -0.000000026 -0.000031025 -0.000001413 -0.000019307 -0.000001703 0.000000317 0.000008432 0.000006297 -0.000011349 -0.000013585 0.000004528 0.000002198 0.000004307 -0.000000910 -0.000005851 0.000004926 -0.000005525 0.000005417 -0.000012696 0.000000735 0.000009998 -0.000001459 0.000001413 -0.000001301 0.000006018 -0.000002840 -0.000004452 -0.000000867 -0.000000793 -0.000002531 -0.000012423 -0.000000710 0.000006477 -0.000013226 0.000001936 -0.000000689 0.000000542 0.000000832 0.000010228 0.000002261 -0.000000815 -0.000006185 -0.000000779 -0.000000049 -0.000009290 0.000008705 0.000003768 0.000000906 0.000006538 0.000001086 0.000001594 -0.000006998 -0.000000160 0.000005242 0.000002972 -0.000002292 -0.000011437 0.000010668 0.000001503 0.000000400 0.000017324 -0.000000708 0.000004357 -0.000008779 -0.000000519 -0.000000349 0.000005661 188.13789999999995 AuxInfo=1/0/N:8,6,7,15,12,13,10,4,5,11,9,3,14,2,1/E:(2,3)(8,9)/CRV:4.3,6.3,13.3,14.1/rA:35OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;;s9;s9;s10;s9;s1s2s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000103376 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:8,6,7,15,12,13,10,4,5,11,9,3,14,2,1/E:(2,3)(8,9)/CRV:4.3,6.3,13.3,14.1/rA:35OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;;s9;s9;s10;s9;s1s2s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4556.inp" -scrdir="/scratch/" chk=000103376-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 000103376 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 16 16 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 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 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 (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| 0.000410 0.000083 0.080570 0.029283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.773908e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.5018996326 190 440 190 57 57 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 35 35 35 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 0 188.13789999999995 AuxInfo=1/0/N:8,6,7,15,12,13,10,4,5,11,9,3,14,2,1/E:(2,3)(8,9)/CRV:4.3,6.3,13.3,14.1/rA:35OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;;s9;s9;s10;s9;s1s2s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335620 0.000000 1.504983 2.790876 0.000000 2.487930 3.336164 1.538924 0.000000 2.432086 4.196740 1.534295 2.553330 0.000000 3.857943 4.530868 2.532995 1.549827 2.986448 0.000000 3.822987 5.199004 2.531535 2.987217 1.549904 2.553172 0.000000 4.318690 5.522344 2.965324 2.558199 2.558721 1.547854 1.547992 0.000000 3.752727 2.919339 5.012640 5.508711 6.159170 6.975213 7.500577 7.860486 0.000000 4.292464 3.365810 5.389093 5.443247 6.678697 6.891985 7.904862 7.961205 1.565866 0.000000 2.398460 2.477868 3.805990 4.529679 4.766089 6.011489 6.192475 6.680676 1.545124 2.609005 0.000000 5.763484 4.850170 6.930358 6.972014 8.174219 8.420382 9.440526 9.492227 2.497545 1.562617 3.808733 0.000000 4.955415 4.410241 6.336063 6.890757 7.329378 8.392440 8.757023 9.188334 1.525385 2.415881 2.566684 2.387294 0.000000 1.396705 1.254305 2.477145 3.227786 3.687814 4.628183 4.961237 5.390217 2.555116 3.202040 1.522106 4.682518 3.917967 0.000000 5.915179 5.256616 7.254845 7.579629 8.334286 9.087020 9.726077 9.993352 2.394758 2.418715 3.632846 1.523883 1.358340 4.873123 0.000000 2.120658 2.440963 1.107955 2.177401 2.193587 2.833794 2.848671 3.409766 5.069273 5.545745 4.028370 7.089793 6.457842 2.572221 7.422546 0.000000 2.670150 3.974173 2.164614 1.108322 2.815195 2.188460 3.388451 2.835493 5.646086 5.472767 4.611516 6.926015 6.904820 3.574313 7.514324 3.081156 0.000000 2.759457 2.829183 2.176871 1.104948 3.503759 2.198109 3.986516 3.519993 5.008600 4.746227 4.309714 6.260526 6.453351 3.005906 7.025164 2.475696 1.788819 0.000000 2.674183 4.361555 2.174072 3.505943 1.105802 3.988264 2.200903 3.522569 6.161448 6.923353 4.722305 8.371308 7.226319 3.800184 8.349545 2.504468 3.815767 4.332435 0.000000 2.615336 4.737826 2.161798 2.818322 1.107914 3.392872 2.189125 2.840346 6.297003 6.732478 4.847895 8.164584 7.351869 4.004089 8.292913 3.092989 2.626457 3.817827 1.782732 0.000000 4.662222 5.208345 3.491827 2.185238 3.989568 1.106493 3.516221 2.195180 7.517483 7.213305 6.672370 8.684540 8.931171 5.347872 9.491753 3.835534 2.510028 2.536124 5.034920 4.217070 0.000000 4.214109 4.407417 2.814601 2.184806 3.402739 1.109669 2.836388 2.182223 7.114053 7.099766 6.251835 8.639349 8.588262 4.768669 9.320171 2.663710 3.100346 2.506576 4.225916 4.077959 1.777681 0.000000 4.184463 5.124462 2.816747 3.406535 2.186278 2.836702 1.109737 2.181067 7.656434 8.132191 6.437885 9.682773 8.964784 5.110716 9.975558 2.684128 4.076996 4.226560 2.512428 3.101495 3.847301 2.669055 0.000000 4.611369 6.183004 3.489106 3.988875 2.185073 3.515890 1.106503 2.194907 8.335977 8.810203 6.948103 10.321264 9.509160 5.834848 10.516994 3.854242 4.209718 5.032344 2.538138 2.507827 4.362539 3.848058 1.778048 0.000000 5.378030 6.409919 3.967097 3.518413 3.518542 2.191510 2.191242 1.106972 8.875806 8.950846 7.731488 10.487551 10.234361 6.393726 11.034524 4.233890 3.847393 4.363109 4.365571 3.851672 2.540777 2.500932 2.497810 2.540903 0.000000 4.495680 6.002935 3.383617 2.837170 2.838981 2.181048 2.181304 1.109686 8.046190 8.071914 6.820201 9.552043 9.290265 5.681923 10.038193 4.091435 2.664034 3.849057 3.851611 2.671029 2.504430 3.094085 3.093267 2.503253 1.780788 0.000000 4.065751 2.650961 5.138318 5.721752 6.349548 7.078842 7.596761 8.020872 1.110614 2.202723 2.153161 3.057645 2.169426 2.712441 3.022290 4.951366 6.060179 5.156223 6.281445 6.669820 7.671544 7.043411 7.590580 8.475092 8.975302 8.351795 0.000000 4.426331 3.036624 5.266531 5.170132 6.686891 6.499648 7.761713 7.713514 2.226693 1.102443 3.165130 2.236747 3.324769 3.272523 3.331591 5.281353 5.357644 4.313150 7.008755 6.868547 6.760450 6.587849 7.891068 8.743138 8.631479 7.927815 2.397764 0.000000 3.941480 3.578621 5.046530 4.946510 6.253197 6.430424 7.482601 7.435013 2.192971 1.107522 2.634703 2.194183 2.978762 3.159023 2.983039 5.414250 4.777612 4.342048 6.608474 6.152658 6.683869 6.800285 7.848564 8.346450 8.450635 7.413182 3.046147 1.782588 0.000000 2.771707 3.045460 4.148560 5.157868 4.858504 6.559712 6.328119 7.049968 2.190621 3.557140 1.109744 4.565803 2.785944 2.131180 4.062627 4.282510 5.289123 5.087697 4.560308 4.986268 7.336106 6.747939 6.516867 6.978589 8.086242 7.225999 2.536647 4.131919 3.684617 0.000000 2.500295 3.272440 3.978632 4.539169 4.775717 6.067736 6.246994 6.638266 2.201362 2.836865 1.105058 3.918629 2.868207 2.153676 3.736713 4.474061 4.351910 4.434013 4.835884 4.602571 6.649506 6.494698 6.673776 6.925595 7.729125 6.595839 3.088153 3.566811 2.449613 1.770629 0.000000 6.468469 5.192868 7.529900 7.543745 8.858201 8.918998 10.056118 10.086688 3.094734 2.224840 4.550555 1.109786 3.041958 5.270115 2.174504 7.553043 7.615235 6.730580 9.048669 8.951279 9.158517 9.024149 10.201226 10.987449 11.035818 10.233560 3.295585 2.439305 3.059669 5.261989 4.842062 0.000000 6.271581 5.591107 7.415775 7.282584 8.627482 8.720450 9.871655 9.793407 3.399438 2.233606 4.501916 1.106552 3.233570 5.344627 2.203320 7.696188 7.094876 6.577815 8.919254 8.503495 8.870866 9.040420 10.206539 10.734652 10.788583 9.747851 4.086465 2.849339 2.391877 5.328328 4.370657 1.776250 0.000000 5.265111 4.937640 6.684504 7.433021 7.511960 8.919493 8.986310 9.578497 2.308081 3.467917 2.916295 3.445016 1.096529 4.344061 2.183511 6.790905 7.452761 7.116802 7.255386 7.530684 9.549164 9.108082 9.180676 9.654264 10.630902 9.683066 2.756731 4.346429 3.946380 2.703980 3.217509 4.039668 4.238321 0.000000 6.918277 6.338556 8.293967 8.630775 9.317663 10.148550 10.739381 11.025269 3.450383 3.470877 4.611318 2.311064 2.182272 5.922971 1.095547 8.483554 8.514903 8.094672 9.296257 9.226706 10.541277 10.404878 11.011330 11.496608 12.077673 11.030211 4.018605 4.355900 3.951547 4.918654 4.628489 2.752518 2.671743 2.623584 0.000000 C13H20O2 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 0 188.13789999999995 AuxInfo=1/0/N:8,6,7,15,12,13,10,4,5,11,9,3,14,2,1/E:(2,3)(8,9)/CRV:4.3,6.3,13.3,14.1/rA:35OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;;s9;s9;s10;s9;s1s2s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8233291 0.2142919 0.2031008 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= 8515 NPrTT= 42570 LenC2= 7546 LenP2D= 24586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.89D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.592437173499 -656.578618631130 0.013818542369 -656.806158197482 -0.227539566351 -656.026854988020 0.779303209462 -656.883291548032 -0.856436560012 -656.954186438828 -0.070894890796 -656.956492451735 -0.002306012907 -656.956654086539 -0.000161634804 -656.956672053142 -0.000017966602 -656.956762928036 -0.000090874895 -656.956762585731 0.000000342305 -656.956763164669 -0.000000578938 -656.956763207595 -0.000000042925 -656.956763238357 -0.000000030763 -656.956763241988 -0.000000003630 -656.956763242045 -0.000000000057 -656.956763242043 0.000000000002 -656.956763242 17 6.535541583696e+02 -3.498997514978e+03 1.203984693734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123670. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 1.62D+02 5.65D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 2.66D+01 2.07D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 6.92D-02 3.47D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 3.78D-05 4.15D-04. 51 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 2.32D-09 3.88D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 1.05D-13 2.33D-08. 1 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 1.23D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.769 3.881 131.149 -3.541 1.316 109.425 243.467 17.471 222.005 -6.638 10.014 211.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1758.600S 2017-07-29T22:40:51.000+02:00 -18.79526 -18.75326 -10.02091 -9.95191 -9.90747 -9.90242 -9.89595 -9.89473 -9.89462 -9.89352 -9.89264 -9.89237 -9.89153 -9.89132 -9.88593 -0.99698 -0.92104 -0.76403 -0.75568 -0.69913 -0.67259 -0.66912 -0.63183 -0.60764 -0.55836 -0.55035 -0.51014 -0.49903 -0.48835 -0.47180 -0.44199 -0.43231 -0.42764 -0.41664 -0.40224 -0.39509 -0.38960 -0.38229 -0.36322 -0.35487 -0.33821 -0.33437 -0.32883 -0.32425 -0.31752 -0.30235 -0.30130 -0.29673 -0.29275 -0.29000 -0.28285 -0.27860 -0.27358 -0.27097 -0.24283 -0.22158 -0.20295 -0.03946 -0.01265 0.05538 0.08731 0.09838 0.10225 0.10667 0.11046 0.11486 0.11876 0.12233 0.12566 0.13192 0.13533 0.14288 0.14362 0.15228 0.16604 0.16917 0.17500 0.18123 0.18335 0.18661 0.18809 0.19011 0.19855 0.20129 0.21121 0.21213 0.22059 0.22330 0.23070 0.23343 0.24331 0.25516 0.26609 0.27134 0.28488 0.29084 0.29383 0.29719 0.30394 0.30781 0.31148 0.31661 0.32536 0.34134 0.35172 0.36311 0.36651 0.36907 0.37384 0.38770 0.39793 0.40671 0.41861 0.42176 0.42781 0.43794 0.44231 0.45125 0.45892 0.47208 0.48004 0.48168 0.50307 0.50645 0.51184 0.52251 0.53861 0.55786 0.58042 0.61629 0.64231 0.65088 0.67666 0.69970 0.70523 0.72627 0.77490 0.83519 0.83914 0.85583 0.86402 0.86864 0.91119 0.92167 0.94065 0.95412 0.96456 0.96728 0.98222 0.99570 1.01609 1.03172 1.05230 1.05513 1.09267 1.10040 1.10949 1.11253 1.13730 1.14882 1.16000 1.16706 1.18328 1.19147 1.21147 1.21670 1.24230 1.31465 1.37097 1.38944 1.40146 1.44668 1.47602 1.71492 1.79142 22.37412 22.45346 22.46292 22.56278 22.57320 22.59813 22.60274 22.65411 22.66479 22.66628 22.68174 22.68334 22.71924 41.54021 41.56709 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 O O 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 -0.282942 -0.250731 0.041705 -0.431834 -0.446487 -0.399991 -0.395806 -0.387934 -0.067603 -0.477426 -0.580202 -0.458814 -0.252758 0.256057 -0.225169 0.230001 0.201028 0.234894 0.212291 0.206636 0.205372 0.199653 0.196881 0.205479 0.203203 0.190844 0.241837 0.240380 0.203333 0.243064 0.253532 0.217307 0.212881 0.233074 0.228245 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 O O C C C C C C C C C C C C C -0.282942 -0.250731 0.271706 0.004089 -0.027560 0.005034 0.006554 0.006112 0.174235 -0.033713 -0.083606 -0.028626 -0.019684 0.256057 0.003075 0.00000 -4.69892399e-01 -1.34099296e-01 -4.92524730e-01 1.82768842e+02 3.88061596e+00 1.31148766e+02 -3.54144900e+00 1.31578874e+00 1.09425451e+02 -21.4114 -13.1783 -3.8513 0.0004 0.0006 0.0007 13.6623 26.2143 52.0074 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.3134 24.9859 51.7774 56.1209 79.1372 98.7874 136.1292 204.4602 214.6939 219.0881 289.4432 320.1788 326.3888 340.1955 429.8750 431.5319 449.6564 488.6515 537.9476 555.8348 624.8010 670.9533 730.5956 765.6470 786.0996 792.5876 808.5264 835.1710 852.0608 869.5132 881.1752 895.2756 911.5345 922.1323 928.4050 937.6668 946.7518 991.8122 999.5843 1021.4608 1043.8145 1052.3418 1069.5426 1082.0055 1087.3727 1108.9351 1115.6400 1132.8688 1139.1680 1152.6189 1193.6145 1198.3853 1206.3986 1241.3946 1245.6879 1251.9316 1260.0165 1274.8864 1284.9058 1300.1315 1306.8411 1309.0379 1330.2601 1332.2883 1339.2316 1339.5759 1350.0361 1352.3166 1362.9822 1436.4688 1462.1784 1463.7341 1465.7084 1466.3372 1473.6208 1475.7827 1482.0602 1628.8437 1631.7888 2963.6437 2968.9600 2970.1305 2972.0424 2972.6995 2981.1733 2985.6998 2987.8572 2991.0681 3008.0684 3027.4065 3033.9524 3036.0429 3044.2389 3053.4120 3054.7281 3063.6662 3081.9602 3124.9151 3162.7756 3.8890 3.2305 4.1204 4.6446 3.3287 2.6558 3.1097 3.4311 1.8760 3.5935 3.4490 3.3323 1.8383 2.8657 3.1408 3.3234 2.1273 1.9646 2.3058 2.9858 2.8687 3.5813 1.4771 4.9725 1.5703 2.0594 1.6849 2.7019 2.3229 3.3975 1.7717 1.6747 1.9773 1.7543 1.9722 3.5711 1.3244 2.2521 2.7600 2.0283 1.8489 1.0885 1.9601 1.3231 1.3555 2.6164 2.0166 1.7522 1.6117 2.3081 1.2998 1.4958 1.4001 1.3129 1.3934 1.2794 1.3031 1.2579 1.4620 1.2285 1.4315 1.3199 1.5260 1.3549 1.5389 1.4732 1.5608 1.7461 1.5131 1.0894 1.0872 1.0857 1.0907 1.0904 1.0828 1.0946 1.0969 7.9475 7.6217 1.0825 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