Gaussian 09 GINC-KIMIK2032 CBGUSER 000226931 EM64L-G09RevD.01 8-Jan-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 204.13729999999993 0 1 AuxInfo=1/0/N:14,7,12,16,15,13,11,5,6,9,4,8,10,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.1/rA:34OOO1CCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;;s8;s2s3s8;s8;s1;s9;s9;s11;s13s15;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2183.inp" -scrdir="/scratch/" chk=000226931.chk nprocshared=4 mem=7500MB #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 000226931 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 16 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 14 14 14 15 15 16 4 12 6 10 10 5 7 17 6 18 19 20 21 22 23 24 9 10 11 13 14 15 25 26 27 28 16 29 30 31 32 16 33 34 1.425 1.4199 1.4213 1.3619 1.2213 1.5296 1.5226 1.0976 1.5247 1.0964 1.0969 1.0961 1.0962 1.0948 1.0956 1.0953 1.3807 1.4848 1.3815 1.3949 1.4943 1.3948 1.0862 1.0949 1.0942 1.0937 1.3949 1.0868 1.0952 1.095 1.0956 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 1 1 1 5 5 7 4 4 4 6 6 18 2 2 2 5 5 20 4 4 4 22 22 23 9 9 10 8 8 13 2 2 3 8 8 15 1 1 1 26 26 27 9 9 16 9 9 9 30 30 31 11 11 16 13 13 15 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 12 10 5 7 17 7 17 17 6 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 10 11 11 13 14 14 3 8 8 15 25 25 26 27 28 27 28 28 16 29 29 30 31 32 31 32 32 16 33 33 15 34 34 111.3971 116.0624 110.0434 108.7386 109.077 111.542 108.7712 108.6252 112.3964 109.9364 109.0269 108.3719 109.0165 107.991 108.7924 109.8369 109.4761 110.5944 109.3046 108.8205 112.066 111.2526 110.8854 107.4305 106.6017 108.3919 120.1197 122.0205 117.8598 118.999 122.127 118.874 125.9612 110.7775 123.2613 118.9851 121.3904 119.6245 111.9363 107.6199 111.1549 107.8322 110.9828 107.0752 119.9962 120.9775 119.0263 110.479 110.5025 111.8742 109.292 107.3117 107.2596 119.9947 120.0144 119.9909 120.0046 120.0046 119.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 4 4 4 10 10 10 6 6 1 1 1 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 10 10 11 11 9 9 11 11 9 9 10 10 8 8 14 14 8 8 8 13 13 13 8 8 25 25 9 9 29 29 11 11 33 33 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 4 4 4 12 12 12 6 6 6 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 7 17 26 27 28 5 20 21 3 8 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 2 20 21 2 20 21 2 20 21 13 14 13 14 2 3 2 3 15 25 15 25 16 29 16 29 30 31 32 30 31 32 16 33 16 33 15 34 15 34 13 34 13 34 177.5497 -60.0049 58.3004 -45.5647 -163.8779 79.1701 -179.9969 58.8215 -60.6078 -0.0112 -179.9421 -61.3882 59.4158 177.6209 177.8372 -61.3588 56.8462 58.0477 178.8517 -62.9433 71.0131 -49.2831 -169.997 -167.4525 72.2512 -48.4626 -47.5769 -167.8731 71.413 -59.2884 61.428 -178.7844 179.0122 -60.2714 59.5161 61.7086 -177.575 -57.7875 -179.9499 0.0341 0.0116 179.9956 89.9032 -90.0299 -90.0599 90.007 -0.0051 -179.9879 179.9572 -0.0255 -0.0107 179.9875 -179.9951 0.003 -61.2695 59.8065 179.2435 118.7144 -120.2096 -0.7725 -0.0023 -179.9956 179.9807 -0.0126 0.0035 -179.9987 -179.9947 0.0031 0.003 -179.9948 179.9963 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7972 LenP2D= 25890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.02D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00170 0.00230 0.00285 0.00387 0.00456 0.00577 0.01025 0.01659 0.01888 0.02077 0.02126 0.02148 0.02166 0.02171 0.02248 0.02293 0.02428 0.03534 0.04543 0.04798 0.04897 0.05083 0.05476 0.05539 0.05682 0.06828 0.07170 0.07641 0.07694 0.08514 0.10093 0.10496 0.11099 0.11923 0.12849 0.14913 0.15097 0.15329 0.15612 0.15788 0.15926 0.15987 0.16003 0.16016 0.16053 0.16133 0.16196 0.16405 0.18066 0.18925 0.21678 0.21933 0.22189 0.22481 0.22912 0.23874 0.24488 0.25202 0.26714 0.28044 0.29661 0.30601 0.31084 0.32968 0.33862 0.33917 0.34000 0.34049 0.34113 0.34150 0.34183 0.34222 0.34307 0.34351 0.34492 0.34621 0.34712 0.35025 0.35148 0.35268 0.35332 0.35477 0.36240 0.38112 0.40007 0.41875 0.43284 0.45303 0.46521 0.46951 0.48485 0.50108 0.54147 0.72539 0.98270 RFO step: Lambda=-9.91411679D-09. 1 2 0.00163935 0.00000094 0.00000043 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 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 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 2.79609 2.76083 2.83334 2.63900 2.37928 2.90980 2.90914 2.10438 2.88523 2.09318 2.09019 2.08437 2.08691 2.08753 2.08810 2.08983 2.70977 2.83442 2.69174 2.68526 2.87051 2.65646 2.06882 2.10017 2.08205 2.09686 2.66617 2.07178 2.08509 2.08632 2.08574 2.67110 2.06926 2.07097 1.99136 2.01375 1.83160 1.95068 1.89543 1.95968 1.90700 1.91674 1.98027 1.88434 1.91374 1.88629 1.91713 1.87895 1.86737 1.89570 1.88746 1.94492 1.96318 1.90300 1.94907 1.92546 1.92749 1.88910 1.87787 1.89313 2.20166 2.09081 1.99071 2.05010 2.17861 2.05447 2.12206 1.99784 2.16328 2.12115 2.04942 2.11262 1.94346 1.85046 1.96096 1.90688 1.89961 1.90114 2.13568 2.06610 2.08141 1.94819 1.94501 1.92270 1.84898 1.89971 1.89696 2.07908 2.09861 2.10549 2.08954 2.09232 2.10132 2.85483 -1.30001 0.81717 -0.95170 -3.02393 1.18437 -3.09268 1.08897 -0.97397 0.00024 3.13706 -1.11473 0.97541 3.01782 3.04599 -1.14706 0.89536 0.91497 3.00511 -1.23566 1.06383 -1.03784 -3.13049 3.11675 1.01507 -1.07758 -1.04097 3.14054 1.04790 -1.19779 0.87204 3.01524 2.99637 -1.21699 0.92622 0.95098 3.02081 -1.11917 -3.13763 0.00499 0.00218 -3.13838 0.00117 3.13786 -3.13873 -0.00205 -0.00135 3.14091 3.13867 -0.00226 -0.00151 3.14018 3.13912 -0.00237 -1.02084 1.04269 -3.13346 2.12179 -2.09787 0.00916 -0.00027 -3.14129 3.14064 -0.00038 -0.00006 3.14155 3.14143 -0.00014 0.00097 -3.14064 -3.14120 0.00037 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -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 0.00001 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 0.00003 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00016 0.00012 0.00015 -0.00013 -0.00013 -0.00014 0.00036 0.00033 0.00033 0.00007 -0.00008 0.00006 0.00009 0.00011 0.00009 0.00012 0.00014 0.00009 0.00011 0.00013 0.00003 0.00000 0.00000 -0.00002 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 0.00003 0.00005 0.00007 0.00002 0.00004 0.00005 0.00002 0.00004 0.00006 0.00010 0.00016 0.00005 0.00010 0.00046 0.00030 0.00051 0.00035 -0.00005 0.00001 -0.00010 -0.00004 -0.00001 0.00000 -0.00006 -0.00005 -0.00013 -0.00013 -0.00012 -0.00007 -0.00008 -0.00007 0.00001 -0.00003 -0.00005 -0.00009 -0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00007 0.00003 -0.00003 -0.00001 0.00000 -0.00006 0.00004 0.00000 -0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00005 -0.00005 0.00004 -0.00001 0.00001 -0.00003 -0.00005 0.00004 0.00000 -0.00002 0.00005 -0.00002 0.00002 0.00003 -0.00002 -0.00010 0.00006 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00009 0.00027 0.00028 0.00028 0.00034 0.00042 0.00041 -0.00005 -0.00002 -0.00032 -0.00035 -0.00035 -0.00028 -0.00031 -0.00031 -0.00024 -0.00027 -0.00027 -0.00044 -0.00041 -0.00046 -0.00042 -0.00039 -0.00044 -0.00044 -0.00041 -0.00046 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00009 -0.00006 -0.00007 -0.00008 -0.00007 -0.00014 0.00001 -0.00006 0.00071 0.00074 0.00063 0.00066 -0.00002 0.00002 0.00006 0.00009 -0.00002 -0.00002 0.00004 0.00004 -0.00004 -0.00005 0.00000 -0.00011 -0.00012 -0.00007 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00003 0.00004 -0.00003 -0.00005 -0.00003 -0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00003 0.00002 -0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00005 0.00007 -0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00007 0.00005 0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00012 0.00007 0.00006 0.00015 0.00015 0.00014 0.00069 0.00075 0.00073 0.00003 -0.00010 -0.00025 -0.00025 -0.00024 -0.00018 -0.00019 -0.00017 -0.00015 -0.00015 -0.00014 -0.00041 -0.00041 -0.00045 -0.00044 -0.00044 -0.00048 -0.00046 -0.00045 -0.00050 -0.00003 -0.00002 -0.00002 -0.00005 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00006 0.00005 0.00116 0.00104 0.00114 0.00101 -0.00006 0.00002 -0.00004 0.00005 -0.00003 -0.00002 -0.00002 0.00000 -0.00017 -0.00018 -0.00013 -0.00018 -0.00019 -0.00014 0.00004 -0.00001 -0.00005 -0.00010 0.00000 0.00006 -0.00001 0.00004 -0.00001 -0.00006 0.00004 -0.00002 2.79609 2.76082 2.83330 2.63896 2.37931 2.90982 2.90912 2.10440 2.88518 2.09319 2.09017 2.08439 2.08690 2.08752 2.08811 2.08983 2.70975 2.83443 2.69175 2.68529 2.87052 2.65644 2.06882 2.10018 2.08205 2.09687 2.66617 2.07178 2.08512 2.08633 2.08572 2.67109 2.06927 2.07096 1.99137 2.01371 1.83161 1.95063 1.89550 1.95965 1.90701 1.91672 1.98024 1.88437 1.91375 1.88629 1.91713 1.87894 1.86737 1.89574 1.88743 1.94486 1.96322 1.90301 1.94904 1.92551 1.92746 1.88909 1.87787 1.89315 2.20163 2.09079 1.99076 2.05010 2.17860 2.05448 2.12203 1.99783 2.16332 2.12117 2.04938 2.11264 1.94346 1.85048 1.96095 1.90686 1.89961 1.90114 2.13568 2.06610 2.08141 1.94814 1.94504 1.92271 1.84899 1.89970 1.89698 2.07909 2.09862 2.10547 2.08954 2.09235 2.10130 2.85495 -1.29994 0.81723 -0.95156 -3.02378 1.18452 -3.09198 1.08972 -0.97324 0.00027 3.13696 -1.11498 0.97515 3.01758 3.04581 -1.14725 0.89518 0.91482 3.00496 -1.23580 1.06342 -1.03825 -3.13094 3.11630 1.01463 -1.07806 -1.04143 3.14009 1.04740 -1.19781 0.87202 3.01523 2.99633 -1.21702 0.92618 0.95095 3.02079 -1.11920 -3.13760 0.00501 0.00224 -3.13833 0.00234 3.13890 -3.13759 -0.00103 -0.00141 3.14093 3.13863 -0.00221 -0.00154 3.14016 3.13910 -0.00237 -1.02101 1.04251 -3.13359 2.12161 -2.09806 0.00903 -0.00023 -3.14129 3.14059 -0.00048 -0.00006 -3.14157 3.14142 -0.00010 0.00096 -3.14070 -3.14116 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.006924 0.001639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.273830e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 14 14 14 15 15 16 4 12 6 10 10 5 7 17 6 18 19 20 21 22 23 24 9 10 11 13 14 15 25 26 27 28 16 29 30 31 32 16 33 34 1.4796 1.461 1.4993 1.3965 1.2591 1.5398 1.5394 1.1136 1.5268 1.1077 1.1061 1.103 1.1043 1.1047 1.105 1.1059 1.4339 1.4999 1.4244 1.421 1.519 1.4057 1.0948 1.1114 1.1018 1.1096 1.4109 1.0963 1.1034 1.104 1.1037 1.4135 1.095 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 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 4 6 1 1 1 5 5 7 4 4 4 6 6 18 2 2 2 5 5 20 4 4 4 22 22 23 9 9 10 8 8 13 2 2 3 8 8 15 1 1 1 26 26 27 9 9 16 9 9 9 30 30 31 11 11 16 13 13 15 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 12 10 5 7 17 7 17 17 6 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 10 11 11 13 14 14 3 8 8 15 25 25 26 27 28 27 28 28 16 29 29 30 31 32 31 32 32 16 33 33 15 34 34 114.0967 115.3797 104.9427 111.7656 108.6 112.2814 109.263 109.821 113.461 107.9649 109.6493 108.0764 109.8436 107.6558 106.9926 108.6156 108.1437 111.4359 112.4817 109.0337 111.6734 110.3208 110.4371 108.2377 107.594 108.4681 126.1461 119.7946 114.0592 117.4622 124.825 117.7127 121.5848 114.4679 123.9467 121.5328 117.423 121.0442 111.3519 106.0236 112.3546 109.2562 108.8394 108.927 122.3654 118.3787 119.256 111.6229 111.4409 110.1624 105.939 108.8456 108.6877 119.1228 120.2417 120.6355 119.7221 119.8812 120.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 4 4 4 10 10 10 6 6 1 1 1 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 10 10 11 11 9 9 11 11 9 9 10 10 8 8 14 14 8 8 8 13 13 13 8 8 25 25 9 9 29 29 11 11 33 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 4 4 4 12 12 12 6 6 6 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 7 17 26 27 28 5 20 21 3 8 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 2 20 21 2 20 21 2 20 21 13 14 13 14 2 3 2 3 15 25 15 25 16 29 16 29 30 31 32 30 31 32 16 33 16 33 15 34 15 34 13 34 13 163.5695 -74.4853 46.8205 -54.5286 -173.2586 67.8596 -177.1973 62.3933 -55.8043 0.014 179.7402 -63.8692 55.8867 172.9086 174.5224 -65.7217 51.3001 52.4241 172.1801 -70.7981 60.9532 -59.4638 -179.3637 178.5764 58.1594 -61.7405 -59.6431 179.9399 60.04 -68.6282 49.9642 172.7607 171.6794 -69.7282 53.0683 54.4873 173.0797 -64.1238 -179.7732 0.2859 0.1249 -179.8159 0.0672 179.7859 -179.836 -0.1172 -0.0771 179.9607 179.8328 -0.1294 -0.0867 179.9191 179.8584 -0.1358 -58.4897 59.7418 -179.5342 121.5696 -120.1989 0.5251 -0.0154 -179.9824 179.9454 -0.0216 -0.0035 -180.0023 179.9906 -0.0081 0.0558 -179.9455 -179.9774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:14,7,12,16,15,13,11,5,6,9,4,8,10,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.1/rA:34OOO1CCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;;s8;s2s3s8;s8;s1;s9;s9;s11;s13s15;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.481802 0.000000 5.003198 2.302098 0.000000 1.425014 2.906504 4.906720 0.000000 2.421655 2.396025 4.217009 1.529592 0.000000 2.954030 1.421292 2.718818 2.538011 1.524693 0.000000 2.396502 4.291465 6.383648 1.522648 2.523583 3.887171 0.000000 5.391801 2.343882 2.384355 4.966199 4.723890 3.662961 6.299745 0.000000 5.508285 3.181455 3.252409 5.295794 5.421124 4.472426 6.604605 1.380661 0.000000 4.500111 1.361863 1.221294 4.177144 3.662770 2.361261 5.613954 1.484762 2.483568 0.000000 6.456122 3.153800 3.221174 5.800600 5.390879 4.438556 6.998260 1.381503 2.416082 2.455639 0.000000 1.419885 4.474951 6.000658 2.350127 3.700790 4.244986 2.799365 6.033269 5.844554 5.405041 7.149088 0.000000 6.680986 4.406930 4.516980 6.384733 6.604965 5.766219 7.565202 2.391504 1.394901 3.758001 2.789829 6.854138 0.000000 4.817133 3.436043 3.465067 4.983119 5.347964 4.440045 6.330743 2.516607 1.494261 2.920433 3.793834 4.974544 2.488285 0.000000 7.481710 4.386957 4.494417 6.809293 6.580126 5.739919 7.911231 2.391939 2.789875 3.739514 1.394764 7.995658 2.416192 4.283949 0.000000 7.579746 4.897197 5.021293 7.065765 7.111961 6.302453 8.167954 2.761609 2.415996 4.246183 2.415951 7.865409 1.394905 3.775017 1.395009 0.000000 2.063414 2.544315 4.684721 1.097558 2.150520 2.754346 2.142562 4.252566 4.464632 3.756121 5.067843 2.584687 5.441596 4.267526 5.946551 6.109416 0.000000 2.677935 3.333637 4.813966 2.164608 1.096437 2.140250 2.780818 5.676566 6.391444 4.481113 6.351308 4.015967 7.624519 6.211847 7.590855 8.155869 3.062106 0.000000 3.359262 2.653025 4.620580 2.153296 1.096859 2.148870 2.731124 4.820809 5.652326 3.938223 5.219937 4.495073 6.710979 5.841549 6.351043 7.016446 2.488786 1.774313 0.000000 2.655263 2.068508 2.685470 2.807132 2.168347 1.096070 4.223749 4.007286 4.595385 2.640699 5.003734 3.923925 5.965005 4.232412 6.284920 6.691196 3.130415 2.483006 3.065344 0.000000 3.946799 2.064134 2.704866 3.477953 2.152072 1.096199 4.671085 4.009508 5.038149 2.648106 4.548798 5.289914 6.303116 5.186814 5.919177 6.675008 3.747045 2.458788 2.457565 1.782764 0.000000 2.771257 4.892663 7.007032 2.183909 3.478434 4.702838 1.094777 6.662046 6.764445 6.158648 7.397482 2.595034 7.602365 6.408865 8.170796 8.264253 2.430261 3.826980 3.681404 4.959685 5.582245 0.000000 2.592063 4.973637 6.893205 2.174421 2.887646 4.287112 1.095576 7.116828 7.454313 6.271271 7.861613 3.046793 8.493990 7.071755 8.853603 9.140972 3.058630 2.712600 3.235146 4.477084 4.975357 1.765613 0.000000 3.348043 4.451323 6.646302 2.169609 2.695357 4.133225 1.095287 6.419203 6.866514 5.809734 6.912732 3.842851 7.748061 6.821883 7.789077 8.172680 2.564092 3.007565 2.445853 4.708242 4.756191 1.755959 1.776840 0.000000 6.694648 3.241485 3.274935 5.928505 5.259397 4.323471 7.073555 2.156733 3.402865 2.669079 1.086174 7.550214 3.875987 4.672380 2.150086 3.397750 5.330310 6.139557 4.957825 5.021002 4.188650 7.602524 7.878220 6.876171 0.000000 2.091956 4.314498 5.956277 2.534134 3.975686 4.434108 3.020217 5.565257 5.233970 5.197687 6.640926 1.094857 6.097298 4.436751 7.340674 7.100860 2.287697 4.537923 4.607976 4.263629 5.521584 2.598127 3.587072 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204.13729999999993 AuxInfo=1/0/N:14,7,12,16,15,13,11,5,6,9,4,8,10,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.1/rA:34OOO1CCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;;s8;s2s3s8;s8;s1;s9;s9;s11;s13s15;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.703025 0.000000 5.114355 2.318896 0.000000 1.479629 3.036637 4.977894 0.000000 2.394836 2.432519 4.208505 1.539801 0.000000 2.939125 1.499339 2.713286 2.563992 1.526798 0.000000 2.499695 4.368192 6.442567 1.539448 2.557033 3.927228 0.000000 5.824596 2.436195 2.438051 5.254824 4.860701 3.804613 6.525802 0.000000 6.068398 2.926311 3.761083 5.259483 5.104582 4.425387 6.300039 1.433946 0.000000 4.760929 1.396498 1.259063 4.338762 3.725127 2.448083 5.732350 1.499908 2.615950 0.000000 6.986027 3.699220 2.795463 6.570169 6.122184 4.901775 7.899629 1.424406 2.472845 2.453703 0.000000 1.460968 4.591603 5.932278 2.467564 3.730235 4.153873 3.131932 6.357652 6.468334 5.514156 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2.581514 1.787038 0.000000 2.561253 2.126138 2.707050 2.765873 2.186011 1.103003 4.241154 4.127635 4.885853 2.732166 5.076317 3.644961 6.261067 4.733861 6.413318 6.919826 2.973861 2.565733 3.093876 0.000000 3.879623 2.121044 2.611213 3.529957 2.200043 1.104346 4.751903 4.086333 4.873418 2.677175 5.013426 5.168734 6.243222 4.756435 6.356529 6.882206 3.810920 2.472979 2.569154 1.797414 0.000000 2.793338 5.065730 7.121619 2.201433 3.523589 4.755774 1.104672 7.050166 6.720682 6.372414 8.410051 2.877978 7.881592 5.484488 9.349338 9.111469 2.543627 3.817706 3.773748 4.913738 5.673674 0.000000 2.761355 4.994101 6.912074 2.184569 2.798416 4.252196 1.104975 7.296794 7.197910 6.350083 8.641565 3.559821 8.494353 6.053992 9.734014 9.666026 3.104174 2.617304 3.034679 4.526352 4.921031 1.790333 0.000000 3.454266 4.429324 6.652532 2.186737 2.828968 4.217204 1.105890 6.456481 6.059140 5.815139 7.870194 4.105995 7.242332 4.729642 8.799285 8.520032 2.528201 3.243309 2.555361 4.765214 4.949787 1.783769 1.793921 0.000000 7.092742 3.957623 2.378304 6.846327 6.276192 4.899253 8.261511 2.159592 3.447733 2.571062 1.094771 7.637876 3.891492 4.772574 2.182178 3.433227 6.282550 7.037366 6.465076 4.942256 4.861522 8.821221 8.906419 8.330410 0.000000 2.133516 4.273399 5.618581 2.715259 3.992345 4.203433 3.536646 5.704686 5.716726 5.074772 6.780118 1.111363 6.810515 5.073763 7.718643 7.730057 2.388241 4.530801 4.760926 3.735893 5.281688 3.237759 4.220320 4.323958 7.048438 0.000000 2.058389 5.205849 6.177398 3.376352 4.421400 4.634079 4.100759 6.883986 7.162063 5.961406 7.858120 1.101773 8.341004 6.619226 8.939779 9.156285 3.603650 4.541718 5.399717 3.901836 5.562312 3.872706 4.347778 5.123746 7.904612 1.804626 0.000000 2.144480 5.389298 6.932176 2.831668 4.248616 4.963371 2.915085 7.199615 7.147192 6.425494 8.372291 1.109610 8.298282 6.258754 9.363219 9.327866 3.058934 4.453243 4.985494 4.594460 5.970162 2.324799 3.285727 3.899849 8.621088 1.806319 1.799508 0.000000 7.830643 5.019463 5.860925 6.921586 6.975626 6.509753 7.697113 3.432398 2.168419 4.771189 3.893456 8.011969 1.096338 2.675611 3.432061 2.168966 5.927171 8.069766 6.655650 6.986504 6.981904 7.945719 8.692874 7.287964 4.987828 7.134548 8.775695 8.530101 0.000000 5.242745 2.508321 4.383927 4.037019 3.790289 3.716268 4.733961 2.950906 2.181759 3.174999 4.286256 5.889958 3.267301 1.103382 4.927163 4.511762 3.334699 4.844395 3.259209 4.522182 4.195208 5.305142 5.583824 4.241208 5.041503 5.387498 6.780414 6.358661 3.460623 0.000000 4.450612 2.537326 4.401175 3.507259 3.859045 3.748989 4.354880 2.956043 2.179982 3.191718 4.286629 4.711814 3.257748 1.104032 4.921591 4.502241 2.481489 4.960467 3.767105 4.177680 4.574368 4.626928 5.356894 4.163745 5.044635 3.987778 5.581828 5.205317 3.448005 1.762212 0.000000 6.150969 3.855887 5.515463 5.038416 5.233593 5.183289 5.589120 3.505360 2.163645 4.260846 4.634424 6.412995 2.569873 1.103725 4.836357 3.980738 4.083789 6.325722 4.820320 5.785151 5.811074 5.848066 6.595370 5.090225 5.603189 5.672957 7.328052 6.778169 2.253501 1.795112 1.793868 0.000000 9.061803 5.848884 4.823937 8.658684 8.279083 7.075237 9.945949 3.459431 3.967468 4.627281 2.173858 9.397551 3.439753 5.483788 1.095006 2.185039 7.881071 9.174735 8.298681 7.210374 7.143881 10.383663 10.742892 9.862106 2.521820 8.610010 9.752372 10.291248 4.341841 6.004673 5.998524 5.906187 0.000000 9.347630 6.232260 6.136889 8.671312 8.540321 7.688724 9.695612 3.934496 3.465465 5.426716 3.428856 9.538001 2.175369 4.692079 2.183241 1.095908 7.723279 9.577858 8.356777 8.005856 7.969040 10.001315 10.635314 9.416349 4.349579 8.630678 10.107364 10.236271 2.492665 5.391907 5.380027 4.628153 2.525987 0.000000 0.9814913 0.2420550 0.2208144 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7885 LenP2D= 25534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.532670698715 -730.556365304398 -0.023694605683 -730.754058948286 -0.197693643888 -730.007284805632 0.746774142654 -730.807179549417 -0.799894743786 -730.876392011556 -0.069212462139 -730.878726642871 -0.002334631315 -730.878815736551 -0.000089093680 -730.878843192965 -0.000027456413 -730.878815157706 0.000028035259 -730.878814569269 0.000000588436 -730.878815538007 -0.000000968738 -730.878815541762 -0.000000003754 -730.878815597967 -0.000000056206 -730.878815599024 -0.000000001057 -730.878815599172 -0.000000000148 -730.878815599197 -0.000000000025 -730.878815599 17 7.284961120859e+02 -3.915607219826e+03 1.351256095046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 983040000 MDV= 796533312 LenX= 796533312 LenY= 796494455 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.75128554e-01 7.94845351e-01 1.03040481e+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 8 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 -0.004306541 -0.015314013 -0.028168278 -0.008480699 0.014067676 0.019174720 0.006592351 -0.029267216 -0.039794236 0.005247775 -0.009909050 0.022372815 -0.005186149 0.005004176 -0.005742258 0.033808474 -0.016846971 -0.007680305 0.002513119 -0.001088097 0.013811770 0.018956680 -0.015974501 -0.001277874 -0.002249637 0.027571370 -0.010464173 -0.021235367 0.023587201 0.020366746 -0.010874083 -0.010226959 0.012475208 0.005620981 0.015023882 -0.015492254 -0.008536499 0.005676297 0.003521107 0.003959807 0.003538921 -0.004902310 -0.009172377 -0.006917261 0.009245893 -0.009623912 0.005431427 0.005426458 -0.010375213 0.003436463 0.003187903 0.005707052 -0.002523825 -0.002034089 -0.000487575 -0.000845183 0.005683789 0.001251025 0.001178840 -0.005311615 -0.001988746 -0.006822570 -0.003314839 0.000192733 0.005792573 0.001713067 0.004887830 -0.003944819 -0.003068372 -0.000462961 -0.003727385 0.005801558 0.002449804 -0.005587655 0.000678215 -0.006019941 0.006198595 0.007443993 -0.000512731 0.000864055 -0.006736984 0.006301677 0.005691772 0.006591545 0.000884553 0.005542624 -0.003156032 0.008571809 -0.000761116 -0.001282700 0.004075744 -0.003039078 -0.006262253 -0.002368645 0.004195923 0.000064658 -0.003868494 -0.003076390 0.004258420 -0.005271847 0.003070296 0.002870706 0.039794236 0.010821821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.905041064642 -730.905052196633 -0.000011131992 -730.905052150342 0.000000046291 -730.905052224618 -0.000000074276 -730.905052238616 -0.000000013998 -730.905052241416 -0.000000002801 -730.905052241469 -0.000000000053 -730.905052241485 -0.000000000015 -730.905052241 8 7.272489289249e+02 -3.868421553341e+03 1.328605570619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 983040000 MDV= 796533312 LenX= 796533312 LenY= 796494455 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799465 -18.758445 -18.748777 -10.021831 -9.950870 -9.946289 -9.934564 -9.930093 -9.925322 -9.915296 -9.909771 -9.909399 -9.909314 -9.901460 -9.890739 -9.889332 -0.999161 -0.926673 -0.918712 -0.786455 -0.728660 -0.705463 -0.693548 -0.666960 -0.626012 -0.618630 -0.592135 -0.555834 -0.538876 -0.523521 -0.499136 -0.469091 -0.441642 -0.431506 -0.429162 -0.420861 -0.405177 -0.396069 -0.388917 -0.386041 -0.378065 -0.370177 -0.367872 -0.355846 -0.352401 -0.346320 -0.342946 -0.334787 -0.320318 -0.315154 -0.308990 -0.304067 -0.299556 -0.286539 -0.258030 -0.249627 -0.231266 -0.224376 -0.221024 -0.202703 -0.080579 -0.039554 0.006298 0.050773 0.059400 0.072860 0.089236 0.098842 0.102658 0.104457 0.109817 0.125350 0.129316 0.131571 0.135130 0.136855 0.143625 0.149525 0.159616 0.165094 0.171324 0.176050 0.178522 0.187429 0.189740 0.200906 0.203707 0.205956 0.210310 0.218337 0.220130 0.231685 0.237862 0.250044 0.251934 0.266139 0.271879 0.280899 0.283831 0.295680 0.301764 0.305343 0.308496 0.321673 0.328026 0.333850 0.339169 0.345400 0.357428 0.365195 0.369878 0.379917 0.384447 0.391146 0.395801 0.399152 0.402701 0.407214 0.421725 0.424343 0.439383 0.455175 0.461606 0.467086 0.483432 0.493018 0.501600 0.520558 0.531015 0.555630 0.581736 0.602729 0.607851 0.620146 0.640984 0.688360 0.712294 0.722569 0.731639 0.749797 0.763986 0.795077 0.827340 0.849201 0.872937 0.884449 0.897305 0.919772 0.925121 0.928518 0.943247 0.980243 0.991275 1.000673 1.003546 1.016939 1.028121 1.040868 1.068479 1.079870 1.092136 1.107763 1.118281 1.134191 1.148787 1.156752 1.169578 1.193582 1.213109 1.227628 1.255081 1.291307 1.307889 1.325740 1.385819 1.425175 1.465935 1.682835 1.706149 1.800109 22.286475 22.468090 22.500826 22.527405 22.570323 22.575941 22.596474 22.634783 22.645298 22.662773 22.681931 22.693839 22.777294 41.527886 41.533129 41.571394 29.115400 29.118473 29.117083 15.955825 15.960576 15.958673 15.958839 15.956003 15.953897 15.955818 15.954969 15.954693 15.954900 15.955810 15.955401 15.956230 2.476724 2.471258 2.799770 1.501245 1.529264 1.544856 1.619417 1.546029 1.518142 1.548085 1.609154 1.562141 1.435701 1.499608 1.593048 1.327985 1.295377 1.310206 1.269434 1.394540 1.305600 1.254161 1.291388 2.065827 1.144430 1.118371 1.272501 1.162850 1.396912 1.173691 1.259012 1.398156 1.319305 1.140091 1.413979 1.444765 1.398695 1.989363 2.050532 2.214771 1.315472 1.192321 2.449283 2.218415 1.780969 1.414127 1.906133 1.724290 2.107785 1.193623 1.144688 1.464175 1.450733 1.437996 1.341319 1.234952 1.291290 1.315019 1.284074 1.125717 1.384567 1.024098 1.079067 1.186107 1.191621 1.792834 1.328632 1.206272 1.284599 1.648681 1.407816 1.209064 1.445202 1.396615 1.476775 1.289290 1.384785 1.688863 1.365924 1.555727 1.216089 1.361203 1.395751 1.409216 1.565604 1.384932 1.687058 1.891431 1.732651 1.794472 1.804356 1.667390 2.082035 1.478965 1.772563 1.870545 2.148146 1.708382 1.914197 1.763165 2.087418 1.695268 1.911935 1.869245 2.033128 2.359502 1.929370 2.022163 2.406044 2.035489 2.135016 1.799504 1.799387 2.489096 2.174670 1.849932 1.869956 2.988909 2.243614 2.403850 2.709460 2.502932 2.412289 2.533502 2.556096 2.442918 2.651755 2.919878 2.985382 2.967718 2.933488 2.910398 2.946423 2.954040 3.042786 2.983311 2.867711 2.780933 2.927927 2.707554 2.770882 2.685932 2.765568 2.758904 2.629570 2.724156 2.658529 2.704258 2.739294 2.781050 2.786914 2.622548 2.945621 2.716234 2.870919 2.767312 2.791249 2.752003 3.080871 3.047346 2.900586 5.112648 5.185232 5.390119 57.411172 57.407059 57.407549 57.396569 57.404618 57.402986 57.404899 57.386604 57.396187 57.382669 57.393908 57.391910 57.381702 105.847183 105.848020 105.839970 7.272489289249D+02 PT11545.200S Mon Jan 8 16:41:25 2018 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 O 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 -0.262923 -0.224601 -0.205004 0.047944 -0.441726 -0.282110 -0.746593 0.271109 0.283375 0.090459 -0.394029 -0.533677 -0.430027 -0.829178 -0.242680 -0.231467 0.211255 0.212764 0.210635 0.253062 0.227480 0.228363 0.229468 0.219903 0.250720 0.198819 0.234477 0.219962 0.243192 0.240537 0.252320 0.228275 0.235930 0.233965 0.00000 -9.94629 -9.93456 -9.93009 -9.92532 -9.91530 -9.90977 -9.90940 -9.90931 -9.90146 -9.89074 -9.88933 -0.99916 -0.92667 -0.91871 -0.78646 -0.72866 -0.70546 -0.69355 -0.66696 -0.62601 -0.61863 -0.59214 -0.55583 -0.53888 -0.52352 -0.49914 -0.46909 -0.44164 -0.43151 -0.42916 -0.42086 -0.40518 -0.39607 -0.38892 -0.38604 -0.37806 -0.37018 -0.36787 -0.35585 -0.35240 -0.34632 -0.34295 -0.33479 -0.32032 -0.31515 -0.30899 -0.30407 -0.29956 -0.28654 -0.25803 -0.24963 -0.23127 -0.22438 -0.22102 -0.20270 -0.08058 -0.03955 0.00630 0.05077 0.05940 0.07286 0.08924 0.09884 0.10266 0.10446 0.10982 0.12535 0.12932 0.13157 0.13513 0.13686 0.14362 0.14952 0.15962 0.16509 0.17132 0.17605 0.17852 0.18743 0.18974 0.20091 0.20371 0.20596 0.21031 0.21834 0.22013 0.23168 0.23786 0.25004 0.25193 0.26614 0.27188 0.28090 0.28383 0.29568 0.30176 0.30534 0.30850 0.32167 0.32803 0.33385 0.33917 0.34540 0.35743 0.36520 0.36988 0.37992 0.38445 0.39115 0.39580 0.39915 0.40270 0.40721 0.42173 0.42434 0.43938 0.45518 0.46161 0.46709 0.48343 0.49302 0.50160 0.52056 0.53101 0.55563 0.58174 0.60273 0.60785 0.62015 0.64098 0.68836 0.71229 0.72257 0.73164 0.74980 0.76399 0.79508 0.82734 0.84920 0.87294 0.88445 0.89730 0.91977 0.92512 0.92852 0.94325 0.98024 0.99127 1.00067 1.00355 1.01694 1.02812 1.04087 1.06848 1.07987 1.09214 1.10776 1.11828 1.13419 1.14879 1.15675 1.16958 1.19358 1.21311 1.22763 1.25508 1.29131 1.30789 1.32574 1.38582 1.42517 1.46594 1.68283 1.70615 1.80011 22.28648 22.46809 22.50083 22.52741 22.57032 22.57594 22.59647 22.63478 22.64530 22.66277 22.68193 22.69384 22.77729 41.52789 41.53313 41.57139 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79946 -18.75845 -18.74878 -10.02183 -9.95087 -9.94629 -9.93456 -9.93009 -9.92532 -9.91530 -9.90977 -9.90940 -9.90931 -9.90146 -9.89074 -9.88933 -0.99916 -0.92667 -0.91871 -0.78646 -0.72866 -0.70546 -0.69355 -0.66696 -0.62601 -0.61863 -0.59214 -0.55583 -0.53888 -0.52352 -0.49914 -0.46909 -0.44164 -0.43151 -0.42916 -0.42086 -0.40518 -0.39607 -0.38892 -0.38604 -0.37806 -0.37018 -0.36787 -0.35585 -0.35240 -0.34632 -0.34295 -0.33479 -0.32032 -0.31515 -0.30899 -0.30407 -0.29956 -0.28654 -0.25803 -0.24963 -0.23127 -0.22438 -0.22102 -0.20270 -0.08058 -0.03955 0.00630 0.05077 0.05940 0.07286 0.08924 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13240 0.85939 0.94328 0.91776 1.31180 1.10760 0.98826 0.46097 0.36616 0.20733 1.13240 0.85925 0.94887 0.90882 0.98528 1.19973 1.22983 0.17737 0.40706 0.44456 1.13252 0.85917 0.97374 0.86155 1.29997 1.04189 1.03577 0.45342 0.25688 0.35131 1.17449 0.81407 0.74607 0.53184 0.89204 0.90016 0.73560 0.08744 0.06263 -0.00964 1.17426 0.81413 0.72659 0.63463 0.90002 0.87548 0.90236 0.12759 0.09996 0.16834 1.17444 0.81411 0.74886 0.62579 0.72609 0.87370 0.97626 0.03005 0.11198 0.19896 1.17424 0.81432 0.72616 0.68697 0.89919 0.91458 0.90093 0.18292 0.21410 0.19602 1.17434 0.81385 0.74732 0.51448 0.88726 0.88208 0.83815 -0.00391 -0.04864 0.13361 1.17445 0.81386 0.75907 0.42184 0.91073 0.86563 0.77915 -0.07076 -0.11558 0.08731 1.17461 0.81377 0.80165 0.25477 0.84828 0.84332 0.75713 0.05653 0.10295 0.15054 1.17441 0.81399 0.75632 0.55703 0.90637 0.90868 0.78684 0.02762 0.18651 0.20915 1.17437 0.81434 0.74807 0.66227 0.95248 0.82582 0.85131 0.19379 0.13086 0.15271 1.17440 0.81404 0.75418 0.53517 0.90480 0.89484 0.81101 0.05557 0.21798 0.24205 1.17419 0.81424 0.72494 0.73172 0.90302 0.91225 0.91536 0.17278 0.21255 0.22362 1.17440 0.81416 0.75370 0.53273 0.92865 0.87918 0.80447 0.10438 0.05011 0.19909 1.17444 0.81412 0.75957 0.52025 0.93003 0.88068 0.78481 0.12302 0.06672 0.16641 0.51567 0.29222 0.50762 0.27863 0.51016 0.28620 0.50885 0.23175 0.51288 0.25388 0.51132 0.27137 0.50818 0.26735 0.50825 0.27769 0.50988 0.21472 0.51208 0.28823 0.51373 0.25179 0.51394 0.28312 0.51661 0.25328 0.50646 0.25322 0.50759 0.25962 0.51338 0.27320 0.51542 0.24970 0.51568 0.25391 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 O 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 -0.294953 -0.293175 -0.266238 0.065311 -0.423351 -0.280237 -0.709430 0.061483 0.374310 0.196443 -0.326906 -0.506016 -0.404049 -0.784681 -0.240873 -0.220056 0.192109 0.213745 0.203634 0.259396 0.233243 0.217316 0.224472 0.214055 0.275402 0.199688 0.234487 0.202941 0.230111 0.240316 0.232791 0.213421 0.234876 0.230416 0.00000 1.94394846e-01 1.33264516e+00 5.63707758e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4941 3.3872 1.4328 3.7109 -84.8062 -96.9075 -94.8675 0.6230 1.6809 -2.7538 7.3875 -4.7137 -2.6738 0.6230 1.6809 -2.7538 -89.4702 17.3094 -20.7993 -1.9930 21.3411 -10.7248 6.9263 5.4453 6.7053 -20.3875 -4950.6083 -1019.3577 -601.3692 -47.4243 135.0520 -116.4934 -102.0792 37.0994 -92.9419 -964.4498 -962.3559 -266.8517 -29.0500 1.7812 -13.2564 0 -730.9050522 7.776E-9 8.173E-6 5.4924468,-3.5045558,-1.987891,0.4631509,1.2496851,-2.0473795 C01 [X(C13H18O3)] 0.1943948 1.3326452 0.5637078 @ 0.000014496 0.000003120 0.000009636 -0.000002675 -0.000008179 0.000002529 0.000005146 -0.000022606 -0.000017023 -0.000013587 0.000002037 -0.000015325 -0.000011960 -0.000010832 0.000001914 -0.000003928 0.000008892 0.000008026 0.000003199 -0.000003521 -0.000005866 0.000007517 -0.000000840 0.000000501 0.000012871 -0.000001074 -0.000009193 0.000007620 0.000025823 0.000028124 -0.000024643 0.000019944 -0.000001211 -0.000004436 -0.000002463 -0.000008731 -0.000009474 0.000002728 0.000001129 -0.000006452 0.000013958 -0.000003968 0.000011071 0.000003499 0.000011247 -0.000001800 -0.000001166 0.000003929 -0.000007464 0.000004748 0.000006288 0.000002078 -0.000005489 0.000001512 0.000000754 -0.000004717 -0.000006588 0.000005547 -0.000002555 -0.000004572 -0.000009349 0.000004306 -0.000002753 0.000001314 -0.000009367 -0.000002812 0.000006761 -0.000004544 -0.000000829 -0.000002402 -0.000001795 -0.000007918 0.000001798 -0.000000334 0.000009427 0.000002526 -0.000003230 -0.000000982 -0.000003489 -0.000000507 -0.000003434 0.000003971 -0.000003431 -0.000000196 0.000001745 0.000001299 0.000002589 0.000005311 -0.000003905 0.000006833 0.000006001 0.000000531 -0.000002943 0.000005244 -0.000009421 0.000001980 -0.000003896 0.000006263 0.000000639 0.000000584 0.000002827 -0.000001960 204.13729999999993 AuxInfo=1/0/N:14,7,12,16,15,13,11,5,6,9,4,8,10,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.1/rA:34OOO1CCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;;s8;s2s3s8;s8;s1;s9;s9;s11;s13s15;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000226931 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:14,7,12,16,15,13,11,5,6,9,4,8,10,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.1/rA:34OOO1CCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;;s8;s2s3s8;s8;s1;s9;s9;s11;s13s15;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22343.inp" -scrdir="/scratch/" chk=000226931-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226931 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 16 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 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 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 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 (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| 0.000200 0.000046 0.084625 0.029653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.660040e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.6620208415 196 456 196 60 60 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 34 34 34 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 0 204.13729999999993 AuxInfo=1/0/N:14,7,12,16,15,13,11,5,6,9,4,8,10,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.1/rA:34OOO1CCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;;s8;s2s3s8;s8;s1;s9;s9;s11;s13s15;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.703025 0.000000 5.114355 2.318896 0.000000 1.479628 3.036637 4.977893 0.000000 2.394835 2.432519 4.208505 1.539800 0.000000 2.939125 1.499339 2.713286 2.563991 1.526798 0.000000 2.499695 4.368192 6.442567 1.539448 2.557033 3.927228 0.000000 5.824596 2.436195 2.438052 5.254824 4.860701 3.804614 6.525802 0.000000 6.068398 2.926312 3.761083 5.259483 5.104582 4.425388 6.300040 1.433946 0.000000 4.760929 1.396499 1.259063 4.338762 3.725127 2.448084 5.732350 1.499908 2.615950 0.000000 6.986027 3.699220 2.795463 6.570169 6.122184 4.901775 7.899629 1.424406 2.472845 2.453703 0.000000 1.460968 4.591603 5.932278 2.467563 3.730235 4.153873 3.131932 6.357651 6.468334 5.514156 7.462937 0.000000 7.392780 4.341192 4.876997 6.590528 6.509731 5.838535 7.548764 2.440231 1.420979 3.867235 2.797138 7.658860 0.000000 5.360093 2.765753 4.445060 4.311547 4.354685 4.137246 5.099251 2.617513 1.519008 3.186331 3.901387 5.759746 2.516768 0.000000 8.155696 4.900305 4.200496 7.668354 7.328780 6.208366 8.914010 2.469702 2.872478 3.777865 1.405737 8.507751 2.442538 4.388930 0.000000 8.332673 5.156494 5.068155 7.674708 7.493065 6.602473 8.756668 2.838676 2.481168 4.331143 2.430658 8.593227 1.410878 3.839696 1.413485 0.000000 2.116714 2.648100 4.711905 1.113589 2.177715 2.756162 2.184622 4.537365 4.374716 3.875869 5.876792 2.622482 5.642353 3.394399 6.865118 6.762412 0.000000 2.566204 3.388614 4.812666 2.156391 1.107663 2.146514 2.825243 5.816740 6.167589 4.560414 7.003594 4.010146 7.579622 5.455622 8.267177 8.517608 3.076883 0.000000 3.367996 2.623542 4.587689 2.177107 1.106079 2.168186 2.736032 4.882476 4.932579 3.940499 6.196661 4.600343 6.285133 4.040401 7.311830 7.347195 2.581514 1.787039 0.000000 2.561253 2.126137 2.707049 2.765873 2.186011 1.103003 4.241154 4.127635 4.885853 2.732166 5.076317 3.644961 6.261067 4.733861 6.413317 6.919825 2.973861 2.565733 3.093877 0.000000 3.879623 2.121042 2.611212 3.529957 2.200043 1.104345 4.751903 4.086332 4.873418 2.677174 5.013425 5.168734 6.243221 4.756434 6.356529 6.882206 3.810920 2.472980 2.569154 1.797414 0.000000 2.793338 5.065730 7.121619 2.201433 3.523589 4.755774 1.104673 7.050166 6.720682 6.372415 8.410051 2.877978 7.881592 5.484488 9.349338 9.111468 2.543627 3.817707 3.773748 4.913739 5.673674 0.000000 2.761355 4.994101 6.912073 2.184569 2.798416 4.252195 1.104975 7.296794 7.197910 6.350083 8.641565 3.559821 8.494353 6.053992 9.734014 9.666026 3.104174 2.617304 3.034679 4.526352 4.921031 1.790333 0.000000 3.454266 4.429324 6.652532 2.186737 2.828968 4.217204 1.105890 6.456481 6.059140 5.815140 7.870194 4.105994 7.242332 4.729642 8.799285 8.520031 2.528201 3.243309 2.555360 4.765214 4.949787 1.783768 1.793921 0.000000 7.092741 3.957623 2.378304 6.846327 6.276192 4.899253 8.261511 2.159592 3.447733 2.571062 1.094772 7.637875 3.891493 4.772573 2.182179 3.433227 6.282550 7.037365 6.465076 4.942256 4.861521 8.821221 8.906419 8.330409 0.000000 2.133516 4.273398 5.618581 2.715258 3.992343 4.203433 3.536645 5.704687 5.716727 5.074772 6.780118 1.111363 6.810515 5.073763 7.718644 7.730057 2.388241 4.530800 4.760926 3.735893 5.281687 3.237759 4.220319 4.323957 7.048437 0.000000 2.058389 5.205848 6.177398 3.376351 4.421400 4.634079 4.100758 6.883986 7.162063 5.961406 7.858120 1.101773 8.341004 6.619227 8.939779 9.156285 3.603650 4.541717 5.399717 3.901836 5.562311 3.872706 4.347778 5.123745 7.904611 1.804626 0.000000 2.144480 5.389298 6.932176 2.831668 4.248616 4.963371 2.915085 7.199615 7.147192 6.425494 8.372292 1.109610 8.298282 6.258754 9.363219 9.327866 3.058934 4.453243 4.985494 4.594461 5.970162 2.324799 3.285727 3.899849 8.621088 1.806319 1.799509 0.000000 7.830643 5.019463 5.860926 6.921587 6.975626 6.509753 7.697114 3.432398 2.168419 4.771189 3.893455 8.011969 1.096338 2.675611 3.432061 2.168966 5.927172 8.069766 6.655650 6.986504 6.981904 7.945719 8.692874 7.287964 4.987828 7.134548 8.775695 8.530101 0.000000 5.242745 2.508321 4.383927 4.037019 3.790288 3.716268 4.733961 2.950906 2.181759 3.174999 4.286256 5.889958 3.267301 1.103381 4.927163 4.511761 3.334699 4.844396 3.259208 4.522182 4.195208 5.305142 5.583824 4.241208 5.041503 5.387498 6.780414 6.358661 3.460622 0.000000 4.450613 2.537327 4.401176 3.507259 3.859045 3.748989 4.354881 2.956043 2.179982 3.191719 4.286629 4.711815 3.257748 1.104033 4.921591 4.502240 2.481490 4.960468 3.767105 4.177681 4.574368 4.626928 5.356895 4.163746 5.044635 3.987778 5.581829 5.205317 3.448005 1.762212 0.000000 6.150968 3.855887 5.515463 5.038416 5.233592 5.183289 5.589120 3.505360 2.163645 4.260845 4.634423 6.412995 2.569873 1.103724 4.836357 3.980737 4.083788 6.325721 4.820319 5.785151 5.811073 5.848066 6.595369 5.090225 5.603188 5.672956 7.328052 6.778169 2.253501 1.795111 1.793867 0.000000 9.061803 5.848884 4.823937 8.658684 8.279083 7.075237 9.945950 3.459431 3.967468 4.627281 2.173858 9.397551 3.439753 5.483788 1.095007 2.185040 7.881072 9.174735 8.298682 7.210373 7.143881 10.383664 10.742892 9.862106 2.521821 8.610011 9.752372 10.291249 4.341842 6.004673 5.998524 5.906187 0.000000 9.347631 6.232261 6.136890 8.671313 8.540321 7.688725 9.695613 3.934496 3.465465 5.426717 3.428857 9.538002 2.175369 4.692080 2.183241 1.095908 7.723279 9.577859 8.356777 8.005857 7.969040 10.001315 10.635314 9.416349 4.349580 8.630679 10.107365 10.236272 2.492665 5.391907 5.380027 4.628153 2.525988 0.000000 C13H18O3 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 0 204.13729999999993 AuxInfo=1/0/N:14,7,12,16,15,13,11,5,6,9,4,8,10,3,1,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.1/rA:34OOO1CCCCC3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;;s8;s2s3s8;s8;s1;s9;s9;s11;s13s15;s4;s5;s5;s6;s6;s7;s7;s7;s11;s12;s12;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9814913 0.2420550 0.2208144 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= 8778 NPrTT= 44346 LenC2= 7885 LenP2D= 25534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.09D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.577897367418 -730.682865897027 -0.104968529609 -730.728218582412 -0.045352685386 -730.271373878946 0.456844703466 -730.868544893670 -0.597171014724 -730.901651663690 -0.033106770020 -730.904918880945 -0.003267217255 -730.904996203077 -0.000077322132 -730.905008405217 -0.000012202140 -730.905078507759 -0.000070102542 -730.905078146518 0.000000361241 -730.905078778201 -0.000000631683 -730.905078850696 -0.000000072495 -730.905078894804 -0.000000044108 -730.905078896019 -0.000000001215 -730.905078896103 -0.000000000084 -730.905078896092 0.000000000011 -730.905078896 17 7.272487559260e+02 -3.868421299444e+03 1.328605443781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203053. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.94D+02 1.03D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 1.33D+02 3.20D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 5.77D-01 1.06D-01. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 1.96D-04 1.28D-03. 56 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 1.90D-08 1.86D-05. 5 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 3.68D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 9.91D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.415 4.833 153.425 -16.101 5.697 103.850 310.932 13.693 312.270 -35.839 18.188 162.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1984.400S Mon Jan 8 16:50:04 2018 -18.79948 -18.75845 -18.74878 -10.02184 -9.95087 -9.94629 -9.93457 -9.93009 -9.92532 -9.91529 -9.90977 -9.90939 -9.90931 -9.90146 -9.89074 -9.88934 -0.99917 -0.92668 -0.91872 -0.78646 -0.72866 -0.70546 -0.69355 -0.66696 -0.62601 -0.61863 -0.59214 -0.55583 -0.53888 -0.52352 -0.49914 -0.46910 -0.44164 -0.43151 -0.42916 -0.42086 -0.40518 -0.39607 -0.38892 -0.38604 -0.37806 -0.37018 -0.36787 -0.35585 -0.35240 -0.34632 -0.34295 -0.33479 -0.32032 -0.31515 -0.30899 -0.30407 -0.29956 -0.28654 -0.25803 -0.24963 -0.23127 -0.22437 -0.22103 -0.20271 -0.08058 -0.03955 0.00630 0.05076 0.05939 0.07285 0.08922 0.09883 0.10265 0.10446 0.10982 0.12535 0.12931 0.13157 0.13513 0.13685 0.14361 0.14950 0.15962 0.16509 0.17132 0.17605 0.17852 0.18742 0.18973 0.20090 0.20370 0.20593 0.21031 0.21834 0.22013 0.23168 0.23788 0.25004 0.25193 0.26613 0.27187 0.28090 0.28389 0.29569 0.30175 0.30536 0.30849 0.32166 0.32802 0.33383 0.33917 0.34541 0.35744 0.36521 0.36986 0.37992 0.38444 0.39114 0.39580 0.39915 0.40269 0.40720 0.42169 0.42435 0.43938 0.45517 0.46161 0.46709 0.48343 0.49298 0.50157 0.52055 0.53101 0.55565 0.58172 0.60274 0.60784 0.62013 0.64099 0.68835 0.71228 0.72255 0.73160 0.74979 0.76397 0.79507 0.82734 0.84920 0.87294 0.88444 0.89731 0.91978 0.92512 0.92852 0.94325 0.98025 0.99128 1.00070 1.00356 1.01694 1.02813 1.04086 1.06848 1.07988 1.09213 1.10777 1.11828 1.13424 1.14882 1.15677 1.16959 1.19358 1.21315 1.22765 1.25508 1.29133 1.30790 1.32573 1.38582 1.42517 1.46592 1.68284 1.70614 1.80011 22.28648 22.46809 22.50083 22.52740 22.57033 22.57594 22.59647 22.63478 22.64530 22.66277 22.68193 22.69384 22.77730 41.52788 41.53312 41.57139 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 O 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 -0.294878 -0.293173 -0.266243 0.065202 -0.423552 -0.280014 -0.709408 0.061547 0.374209 0.196394 -0.326909 -0.506145 -0.404077 -0.784740 -0.240855 -0.220100 0.192123 0.213768 0.203694 0.259363 0.233214 0.217342 0.224497 0.214063 0.275433 0.199717 0.234507 0.202974 0.230133 0.240340 0.232831 0.213430 0.234877 0.230436 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 O O O C C C C C C C C C C C C C -0.294878 -0.293173 -0.266243 0.257326 -0.006090 0.212563 -0.053506 0.061547 0.374209 0.196394 -0.051477 0.131052 -0.173943 -0.098139 -0.005978 0.010336 0.00000 2.29415647e-01 -1.44150967e+00 -2.64231260e-02 1.97415013e+02 4.83329453e+00 1.53424696e+02 -1.61006133e+01 5.69725703e+00 1.03850474e+02 -9.9380 -0.0003 -0.0001 0.0004 3.8328 6.4164 13.4849 25.3696 36.5676 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 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 11.8764 25.1438 36.5505 49.4925 80.0972 100.3529 127.5754 157.1773 193.2141 202.7944 209.3661 220.4830 248.4289 264.5856 276.5614 292.5961 347.5279 358.9970 410.1529 434.9542 465.6161 493.4114 496.0602 522.7085 542.6478 646.2802 680.5576 729.3556 737.4536 775.0049 789.3199 812.2996 834.3002 856.9116 886.3715 915.9846 968.3183 975.7828 994.8395 1004.5505 1019.8669 1039.3807 1046.0449 1047.5568 1066.7402 1097.4439 1108.4978 1115.0463 1115.9860 1139.5140 1156.1937 1176.4446 1205.7494 1210.9934 1233.6296 1259.1769 1285.2333 1301.1717 1333.1460 1355.1340 1371.4577 1374.3684 1379.7619 1402.2532 1429.3749 1433.0841 1437.1643 1457.2070 1459.4003 1465.5944 1467.2331 1472.6900 1476.7806 1478.3283 1480.4964 1570.4796 1595.5766 1616.1660 2928.5828 2940.5968 2981.6746 2991.7210 2999.5398 3005.6249 3023.8705 3060.4879 3077.1671 3078.5936 3086.5926 3090.7090 3096.9585 3097.7379 3123.0736 3139.0671 3152.9171 3168.8880 3.5374 4.2152 6.0361 3.2650 2.7260 3.8250 3.6323 3.6561 1.3763 1.2432 1.1850 1.7640 3.0489 2.6135 3.7829 2.6211 4.3259 2.9210 3.2267 3.2854 2.4818 3.7013 3.3066 3.3478 5.5831 6.3560 4.6124 2.6240 1.9136 5.3285 1.8951 3.1218 3.7146 2.5413 1.3092 1.9501 1.5697 1.3774 1.6522 1.3422 2.9458 3.4784 2.2805 2.1532 2.9646 1.9427 2.3155 1.3120 1.7828 1.8699 1.4513 1.0683 1.1751 2.4626 3.0023 1.3491 1.4998 1.2464 1.2266 1.4384 1.7660 4.8700 1.2476 1.2769 1.9857 1.1068 1.1271 1.0559 1.0485 1.0559 1.1548 1.1752 2.0508 1.0663 1.0548 7.3839 8.4151 6.7445 1.0359 1.0818 1.0362 1.0361 1.0599 1.1016 1.0593 1.1006 1.0985 1.0964 1.1002 1.1007 1.1069 1.0975 1.0864 1.0899 1.0939 1.0999 0.0003 0.0016 0.0048 0.0047 0.0103 0.0227 0.0348 0.0532 0.0303 0.0301 0.0306 0.0505 0.1109 0.1078 0.1705 0.1322 0.3078 0.2218 0.3198 0.3662 0.3170 0.5309 0.4794 0.5389 0.9686 1.5641 1.2587 0.8224 0.6132 1.8857 0.6956 1.2136 1.5234 1.0995 0.6060 0.9640 0.8672 0.7727 0.9634 0.7980 1.8053 2.2140 1.4702 1.3922 1.9876 1.3785 1.6763 0.9611 1.3082 1.4306 1.1431 0.8711 1.0066 2.1278 2.6920 1.2603 1.4597 1.2433 1.2844 1.5563 1.9571 5.4199 1.3994 1.4794 2.3903 1.3392 1.3716 1.3210 1.3158 1.3363 1.4648 1.5018 2.6352 1.3730 1.3622 10.7300 12.6225 10.3794 5.2344 5.5113 5.4278 5.4638 5.6186 5.8633 5.7066 6.0739 6.1285 6.1225 6.1758 6.1949 6.2553 6.2050 6.2430 6.3275 6.4070 6.5076 0.1022 0.0834 1.5276 0.8538 5.0222 2.6484 1.0715 1.3988 3.7464 3.3225 1.5877 2.5545 0.3466 4.5128 3.3381 6.9759 3.4943 2.0667 17.9561 0.9960 1.6310 1.6330 5.5437 3.1369 1.0107 3.1771 15.0530 8.1645 50.6359 1.9177 25.7389 1.8144 5.2556 6.6058 0.6273 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