Gaussian 09 GINC-KIMIK2025 CBGUSER 000265890 EM64L-G09RevD.01 4-Mar-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 232.1473999999999 0 1 AuxInfo=1/0/N:8,9,17,18,15,16,6,11,13,7,10,14,12,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OOO1O1CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s2s7;s10;s3s7;s11;s4s12s13;s11;s13;s15;s16s17;s6;s6;s8;s8;s8;s9;s9;s9;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25335.inp" -scrdir="/scratch/" chk=000265890.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265890 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 5 27 10 32 12 14 6 8 9 7 19 20 10 12 21 22 23 24 25 26 11 13 15 14 14 16 17 28 18 29 18 30 31 1.4337 0.9931 1.3645 1.0081 1.2076 1.2027 1.5588 1.5317 1.5299 1.494 1.1149 1.1108 1.3608 1.4725 1.1005 1.0966 1.0909 1.092 1.0962 1.0982 1.4762 1.4127 1.3975 1.5588 1.4937 1.396 1.4018 1.093 1.4022 1.094 1.3956 1.0911 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 1 1 1 6 6 8 5 5 5 7 7 19 6 6 10 5 5 5 21 21 22 5 5 5 24 24 25 2 2 7 10 10 13 3 3 7 11 11 14 4 4 12 11 11 17 13 13 18 15 15 18 16 16 17 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 32 6 8 9 8 9 9 7 19 20 19 20 20 10 12 12 21 22 23 22 23 23 24 25 26 25 26 26 7 11 11 13 15 15 7 14 14 14 16 16 12 13 13 17 28 28 18 29 29 18 30 30 17 31 31 111.4557 111.2643 108.5219 103.1637 109.2479 110.4591 113.0714 111.8553 115.049 107.2906 109.4799 109.5294 109.9552 105.0319 122.2281 118.7906 118.9619 109.7406 111.3833 112.662 105.6722 108.0055 109.0865 112.4879 111.5555 110.3026 108.0221 107.8957 106.3127 123.5167 112.2347 124.2466 118.066 121.9185 120.0154 125.6112 119.797 114.5732 119.8203 119.9294 120.2302 121.5077 123.8664 114.6175 119.6853 119.7579 120.5566 119.8579 119.6018 120.5399 120.3441 119.5769 120.0789 120.1633 119.6742 120.1621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 32 32 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 19 19 20 20 6 6 12 12 6 6 10 10 2 2 7 7 10 10 15 15 10 10 13 13 3 3 7 7 11 11 16 16 11 11 14 14 11 11 28 28 13 13 29 29 15 15 30 30 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 8 9 7 11 7 19 20 7 19 20 7 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 12 10 12 10 12 2 11 2 11 3 14 3 14 13 15 13 15 14 16 14 16 17 28 17 28 4 13 4 13 4 12 4 12 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -55.8795 -173.069 67.813 1.1742 -179.3157 90.041 -32.0956 -145.5635 -157.5429 80.3205 -33.1473 -31.3308 -153.4674 93.0647 -51.3504 65.3118 -171.7293 -167.1648 -50.5027 72.4563 65.9449 -177.393 -54.434 -179.7273 -58.1563 59.7582 -58.7661 62.8049 -179.2806 66.6978 -171.7312 -53.8168 102.3513 -76.0288 -136.7269 44.893 -21.7943 159.8256 -1.5054 179.0431 176.8721 -2.5794 26.1753 -155.4073 -152.2586 26.1589 169.4112 -10.4675 -11.0828 169.0384 -1.3663 -179.736 178.5148 0.1451 -179.7309 0.4345 0.3926 -179.442 -38.9794 142.0395 142.5032 -36.4779 -154.5527 24.4011 23.8121 -157.2341 -0.6748 179.0763 -179.0377 0.7134 -0.4017 179.7373 179.4316 -0.4295 0.6687 -179.5735 -179.08 0.6778 -0.129 -179.8856 179.7314 -0.0253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8448 LenP2D= 28068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.88D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00344 0.00379 0.00476 0.01024 0.01375 0.01413 0.01605 0.01757 0.01805 0.02055 0.02082 0.02091 0.02098 0.02107 0.02113 0.02125 0.02148 0.02537 0.03702 0.04161 0.04334 0.04945 0.05394 0.05454 0.05610 0.05734 0.05781 0.06381 0.07430 0.10117 0.13664 0.15774 0.15873 0.15988 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16098 0.16144 0.16522 0.17397 0.20632 0.21921 0.22166 0.22629 0.23354 0.24546 0.24848 0.24967 0.24994 0.25290 0.26147 0.27227 0.28391 0.29266 0.29433 0.31902 0.32156 0.32317 0.32545 0.33623 0.33869 0.34043 0.34113 0.34133 0.34353 0.34458 0.34542 0.34683 0.34721 0.34788 0.35503 0.40062 0.41655 0.42495 0.44498 0.45606 0.45753 0.46171 0.46743 0.47972 0.52432 0.53787 0.57609 0.80090 1.02374 RFO step: Lambda=-1.88180446D-07. 1 2 3 0.00197881 0.00000202 0.00000000 0.00000151 0.00000051 0.00000051 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 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 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 2.77801 1.89733 2.62445 1.87482 2.41419 2.38283 2.98299 2.91423 2.92177 2.87277 2.09279 2.10042 2.63174 2.76143 2.08441 2.08704 2.09013 2.09419 2.08722 2.08508 2.78480 2.69590 2.67589 2.93068 2.81663 2.67259 2.66988 2.06491 2.66674 2.06893 2.67464 2.06933 2.06869 1.89658 1.93808 1.91451 1.82824 1.91938 1.90348 1.95729 1.93651 2.05114 1.85084 1.88186 1.89759 1.93149 1.83786 2.14714 2.06804 2.06797 1.90154 1.92854 1.94962 1.88058 1.89631 1.90569 1.95671 1.94149 1.90326 1.89047 1.88959 1.88009 2.14040 1.97005 2.17273 2.08329 2.11457 2.08520 2.13093 2.06566 2.08658 2.09778 2.09485 2.09055 2.09319 2.14108 2.04892 2.09545 2.08030 2.10743 2.09906 2.06284 2.12128 2.10228 2.08767 2.09323 2.08951 2.09683 2.09684 -0.66479 -2.70563 1.49564 -0.00240 3.14086 1.48227 -0.64300 -2.60458 -2.80790 1.35002 -0.61156 -0.65580 -2.78107 1.54054 -0.91020 1.15267 -3.00528 -2.95861 -0.89573 1.22950 1.16016 -3.06015 -0.93492 3.12242 -1.04097 1.03012 -1.02546 1.09434 -3.11775 1.10796 -3.05543 -0.98434 1.88714 -1.24508 -2.29507 0.85589 -0.28458 2.86639 -0.05418 3.08555 3.07804 -0.06541 0.14156 -3.00718 -2.99109 0.14336 3.12028 -0.00453 -0.01961 3.13876 0.02079 -3.12293 -3.13730 0.00217 3.12449 -0.01387 -0.00030 -3.13867 -0.14320 2.99463 3.00527 -0.14008 -3.08880 0.05667 0.05491 -3.08281 -0.00248 3.14055 3.13699 -0.00316 -0.00127 3.14104 3.13705 -0.00383 0.00091 -3.13929 3.14102 0.00081 0.00097 3.14117 -3.14135 -0.00114 0.00003 0.00014 -0.00001 0.00003 0.00002 0.00005 -0.00010 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00008 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00001 -0.00002 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00015 0.00008 0.00000 0.00003 0.00006 0.00004 0.00003 0.00005 0.00007 0.00000 -0.00002 0.00006 -0.00010 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00016 -0.00011 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00005 -0.00004 0.00009 -0.00006 -0.00005 0.00006 -0.00001 0.00003 0.00004 -0.00002 -0.00007 0.00002 0.00000 0.00010 -0.00002 -0.00008 -0.00002 0.00001 -0.00008 0.00007 0.00004 -0.00001 -0.00013 0.00005 0.00001 0.00002 0.00002 0.00003 0.00006 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00036 0.00039 0.00038 -0.00016 -0.00004 -0.00012 -0.00008 -0.00009 -0.00006 -0.00002 -0.00003 -0.00007 -0.00002 -0.00003 0.00004 0.00011 0.00005 0.00006 0.00013 0.00007 0.00002 0.00009 0.00003 0.00024 0.00021 0.00029 0.00019 0.00016 0.00024 0.00017 0.00014 0.00022 -0.00020 0.00023 -0.00018 0.00024 -0.00021 0.00022 0.00039 0.00026 -0.00004 -0.00017 0.00024 0.00048 0.00065 0.00089 -0.00037 -0.00034 -0.00025 -0.00023 -0.00009 -0.00003 -0.00011 -0.00005 0.00009 0.00005 0.00011 0.00007 -0.00099 -0.00096 -0.00122 -0.00119 0.00080 0.00077 0.00074 0.00071 -0.00002 -0.00008 0.00004 -0.00002 -0.00011 -0.00009 -0.00007 -0.00005 0.00002 0.00004 0.00009 0.00011 0.00004 0.00002 0.00002 0.00000 0.00006 0.00034 -0.00002 0.00004 0.00001 0.00004 -0.00043 0.00011 -0.00001 -0.00006 0.00003 0.00004 -0.00013 -0.00001 -0.00003 -0.00005 0.00000 0.00006 -0.00005 -0.00006 0.00008 0.00006 0.00005 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00044 -0.00013 0.00040 0.00029 -0.00017 -0.00011 -0.00031 -0.00005 -0.00025 0.00028 -0.00002 0.00003 -0.00018 0.00021 -0.00011 0.00013 -0.00002 -0.00007 0.00002 0.00003 0.00000 0.00001 0.00001 0.00018 -0.00018 -0.00012 0.00011 0.00000 0.00002 -0.00025 0.00021 0.00005 -0.00004 0.00008 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00005 -0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00343 0.00321 0.00320 -0.00022 -0.00097 -0.00149 -0.00159 -0.00195 -0.00099 -0.00109 -0.00145 -0.00135 -0.00145 -0.00181 0.00105 0.00101 0.00106 0.00048 0.00045 0.00050 0.00098 0.00095 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0.00005 -0.00013 -0.00011 0.00013 0.00002 0.00006 -0.00019 0.00018 0.00002 -0.00004 0.00010 -0.00006 -0.00002 0.00001 0.00001 -0.00007 0.00004 0.00003 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00379 0.00360 0.00357 -0.00038 -0.00101 -0.00162 -0.00167 -0.00204 -0.00106 -0.00111 -0.00148 -0.00142 -0.00147 -0.00184 0.00108 0.00112 0.00111 0.00054 0.00058 0.00057 0.00100 0.00104 0.00103 -0.00038 -0.00028 -0.00036 -0.00025 -0.00014 -0.00022 -0.00067 -0.00057 -0.00065 -0.00133 -0.00095 -0.00110 -0.00072 -0.00096 -0.00058 0.00015 0.00085 -0.00023 0.00047 0.00069 0.00076 0.00105 0.00113 -0.00034 -0.00038 -0.00099 -0.00103 -0.00019 -0.00013 -0.00015 -0.00008 0.00013 0.00030 0.00009 0.00026 -0.00212 -0.00211 -0.00219 -0.00218 0.00168 0.00167 0.00162 0.00161 -0.00008 -0.00009 -0.00002 -0.00003 0.00007 -0.00008 -0.00010 -0.00025 0.00024 0.00017 0.00025 0.00018 -0.00024 -0.00017 -0.00008 -0.00001 2.77813 1.89782 2.62450 1.87486 2.41423 2.38294 2.98260 2.91437 2.92181 2.87277 2.09283 2.10044 2.63167 2.76132 2.08436 2.08698 2.09013 2.09427 2.08715 2.08501 2.78485 2.69594 2.67594 2.93052 2.81651 2.67260 2.66987 2.06489 2.66675 2.06891 2.67460 2.06933 2.06868 1.89692 1.93800 1.91487 1.82862 1.91915 1.90332 1.95704 1.93645 2.05092 1.85115 1.88183 1.89755 1.93132 1.83808 2.14713 2.06815 2.06787 1.90145 1.92856 1.94957 1.88064 1.89636 1.90569 1.95676 1.94136 1.90315 1.89060 1.88961 1.88015 2.14021 1.97023 2.17275 2.08326 2.11467 2.08514 2.13090 2.06567 2.08659 2.09771 2.09489 2.09058 2.09318 2.14112 2.04888 2.09547 2.08031 2.10740 2.09906 2.06286 2.12126 2.10232 2.08764 2.09323 2.08949 2.09685 2.09684 -0.66100 -2.70204 1.49921 -0.00278 3.13985 1.48065 -0.64467 -2.60662 -2.80896 1.34890 -0.61305 -0.65722 -2.78254 1.53869 -0.90912 1.15380 -3.00417 -2.95807 -0.89515 1.23007 1.16116 -3.05911 -0.93389 3.12204 -1.04125 1.02977 -1.02571 1.09420 -3.11798 1.10729 -3.05600 -0.98499 1.88581 -1.24603 -2.29617 0.85518 -0.28554 2.86581 -0.05403 3.08641 3.07781 -0.06494 0.14225 -3.00641 -2.99004 0.14448 3.11994 -0.00491 -0.02060 3.13774 0.02060 -3.12305 -3.13744 0.00208 3.12462 -0.01358 -0.00021 -3.13841 -0.14532 2.99252 3.00308 -0.14226 -3.08712 0.05834 0.05653 -3.08119 -0.00256 3.14046 3.13697 -0.00319 -0.00119 3.14096 3.13695 -0.00408 0.00116 -3.13912 3.14127 0.00099 0.00073 3.14101 -3.14143 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000021 0.009944 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.705213e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 15 15 16 16 17 17 18 5 27 10 32 12 14 6 8 9 7 19 20 10 12 21 22 23 24 25 26 11 13 15 14 14 16 17 28 18 29 18 30 31 1.4701 1.004 1.3888 0.9921 1.2775 1.2609 1.5785 1.5421 1.5461 1.5202 1.1075 1.1115 1.3927 1.4613 1.103 1.1044 1.106 1.1082 1.1045 1.1034 1.4737 1.4266 1.416 1.5508 1.4905 1.4143 1.4128 1.0927 1.4112 1.0948 1.4154 1.095 1.0947 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 10 1 1 1 6 6 8 5 5 5 7 7 19 6 6 10 5 5 5 21 21 22 5 5 5 24 24 25 2 2 7 10 10 13 3 3 7 11 11 14 4 4 12 11 11 17 13 13 18 15 15 18 16 16 17 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 32 6 8 9 8 9 9 7 19 20 19 20 20 10 12 12 21 22 23 22 23 23 24 25 26 25 26 26 7 11 11 13 15 15 7 14 14 14 16 16 12 13 13 17 28 28 18 29 29 18 30 30 17 31 31 108.6662 111.0436 109.6934 104.7504 109.9723 109.0614 112.1443 110.954 117.5215 106.0454 107.8229 108.7238 110.6663 105.3019 123.0221 118.4898 118.486 108.95 110.497 111.7049 107.7493 108.6505 109.1882 112.1111 111.2391 109.0487 108.3162 108.2656 107.7214 122.636 112.8757 124.4882 119.3638 121.156 119.4733 122.0931 118.3535 119.5522 120.1939 120.0262 119.7798 119.9307 122.6746 117.3944 120.0607 119.1923 120.7468 120.2675 118.1918 121.5407 120.4519 119.6147 119.9334 119.7202 120.1396 120.1402 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 27 27 27 32 32 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 5 5 19 19 20 20 6 6 12 12 6 6 10 10 2 2 7 7 10 10 15 15 10 10 13 13 3 3 7 7 11 11 16 16 11 11 14 14 11 11 28 28 13 13 29 29 15 15 30 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 5 5 5 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 8 9 7 11 7 19 20 7 19 20 7 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 12 10 12 10 12 2 11 2 11 3 14 3 14 13 15 13 15 14 16 14 16 17 28 17 28 4 13 4 13 4 12 4 12 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -38.0897 -155.0213 85.6937 -0.1375 179.9579 84.9277 -36.8411 -149.2313 -160.8809 77.3503 -35.0399 -37.5748 -159.3436 88.2663 -52.1507 66.0434 -172.1898 -169.5158 -51.3217 70.4451 66.4721 -175.3338 -53.567 178.9016 -59.6431 59.0218 -58.7544 62.701 -178.6341 63.4812 -175.0634 -56.3985 108.1251 -71.3379 -131.4979 49.0391 -16.3052 164.2318 -3.1043 176.7892 176.3588 -3.7478 8.1107 -172.2986 -171.377 8.2137 178.7789 -0.2595 -1.1237 179.8379 1.1912 -178.9306 -179.754 0.1242 179.0201 -0.7949 -0.0173 -179.8323 -8.2048 171.5797 172.1893 -8.0263 -176.9752 3.2467 3.1464 -176.6318 -0.1422 179.9402 179.7365 -0.1811 -0.0726 179.9686 179.7396 -0.2193 0.0524 -179.8682 179.9672 0.0466 0.0554 179.976 -179.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,11,13,7,10,14,12,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OOO1O1CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s2s7;s10;s3s7;s11;s4s12s13;s11;s13;s15;s16s17;s6;s6;s8;s8;s8;s9;s9;s9;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036863 0.000000 2.868233 4.737284 0.000000 5.640210 5.314729 2.872045 0.000000 1.433693 3.804643 3.277505 5.713190 0.000000 2.430080 2.913837 2.958491 4.778815 1.558821 0.000000 3.269280 2.400825 2.386836 3.586307 2.575659 1.494001 0.000000 2.324208 4.537072 4.725282 7.129225 1.531743 2.538770 3.862256 0.000000 2.417047 3.673582 3.617247 5.914446 1.529877 2.576732 2.889221 2.536034 0.000000 4.461264 1.364483 3.533362 3.994265 3.508180 2.500403 1.360754 4.625220 3.417706 0.000000 5.613301 2.359110 4.046388 3.595301 4.815601 3.885850 2.508331 6.036001 4.482866 1.476208 0.000000 3.412408 3.724749 1.207553 2.415766 3.313185 2.553254 1.472456 4.765136 3.561373 2.441357 2.905849 0.000000 5.805241 3.647596 3.594488 2.383234 5.332990 4.407567 2.918151 6.711012 5.095113 2.477330 1.412678 2.569200 0.000000 4.963954 4.195032 2.399756 1.202702 4.814628 3.894396 2.550881 6.248137 4.882930 2.850177 2.515036 1.558804 1.493692 0.000000 6.789111 2.741610 5.399439 4.783634 5.847026 5.007932 3.765351 6.935552 5.312578 2.512725 1.397527 4.287709 2.433909 3.798360 0.000000 7.102863 4.784593 4.720976 2.909741 6.680242 5.802783 4.311743 8.074989 6.315677 3.764778 2.431574 3.835962 1.396045 2.505956 2.808300 0.000000 7.924146 4.140334 6.200410 5.059705 7.096056 6.271426 4.923543 8.263150 6.489339 3.788793 2.420463 5.142795 2.798449 4.291943 1.401830 2.424898 0.000000 8.060637 4.979453 5.919979 4.295265 7.453574 6.604391 5.142775 8.763362 6.922220 4.274592 2.798993 4.963623 2.421587 3.792523 2.426804 1.402166 1.395562 0.000000 2.455878 3.831217 2.913216 4.699084 2.169362 1.114938 2.142147 2.926202 3.463268 3.303192 4.572620 2.735552 4.853237 4.050762 5.792603 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1.12541 1.23507 0.30027 0.33603 0.45350 1.13243 0.85922 0.97187 0.84981 1.23577 1.15764 1.01710 0.33418 0.29672 0.29932 1.13248 0.85915 0.98037 0.84317 1.32481 1.13017 0.93925 0.37436 0.19759 0.31610 1.17449 0.81402 0.75145 0.40897 0.87831 0.76824 0.85694 0.04564 -0.06835 -0.00474 1.17426 0.81404 0.71892 0.72130 0.87007 0.92529 0.88790 0.08140 0.32312 0.14083 1.17422 0.81388 0.73860 0.38594 0.90759 0.89152 0.84904 -0.07799 -0.05384 0.19646 1.17422 0.81422 0.72824 0.68553 0.88376 0.91338 0.92971 0.17013 0.20340 0.25042 1.17422 0.81421 0.72637 0.70256 0.92561 0.90913 0.89623 0.21833 0.20060 0.19364 1.17442 0.81364 0.77425 0.36564 0.94735 0.81068 0.78340 0.06839 0.06536 0.16338 1.17429 0.81375 0.75418 0.44294 0.89354 0.93520 0.80420 -0.08162 -0.19570 0.17978 1.17450 0.81367 0.78455 0.39696 0.90569 0.85490 0.75790 0.08390 0.17276 0.13484 1.17429 0.81373 0.75149 0.47279 0.92291 0.90825 0.80281 -0.04895 -0.22861 0.20120 1.17452 0.81361 0.78785 0.40627 0.93463 0.88788 0.68663 0.20837 0.07634 0.17016 1.17435 0.81398 0.75308 0.55040 0.91877 0.94649 0.76393 0.04553 0.18829 0.21792 1.17437 0.81395 0.75615 0.55245 0.91145 0.95526 0.75274 0.06487 0.17605 0.21042 1.17440 0.81409 0.75785 0.52732 0.92280 0.93833 0.75383 0.05056 0.07716 0.20910 1.17439 0.81411 0.75682 0.52720 0.93941 0.91519 0.76476 0.15566 -0.04226 0.22378 0.50159 0.21620 0.51669 0.31816 0.50894 0.24204 0.51312 0.24820 0.51711 0.28997 0.51712 0.28333 0.51444 0.24719 0.51092 0.24176 0.47117 0.16339 0.51208 0.20368 0.51173 0.20751 0.51677 0.24011 0.51660 0.23947 0.46793 0.16628 -2.5540 -5.7027 1.3483 6.3923 -101.0752 -113.1102 -105.0290 -3.8317 9.4684 -0.1457 5.3296 -6.7054 1.3758 -3.8317 9.4684 -0.1457 -160.3359 -25.6814 11.9008 -14.9544 -38.1497 8.0377 -2.1864 10.5400 9.1863 5.3568 -4395.1837 -1419.6764 -410.3591 -70.5310 174.1548 50.0364 66.3466 37.8212 74.6038 -932.4549 -830.3542 -290.6792 31.2633 36.1733 -25.2704 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 0 232.1473999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,11,13,7,10,14,12,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OOO1O1CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s2s7;s10;s3s7;s11;s4s12s13;s11;s13;s15;s16s17;s6;s6;s8;s8;s8;s9;s9;s9;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.198550 0.000000 2.770018 4.825056 0.000000 5.488198 5.541211 2.791396 0.000000 1.470062 3.971185 3.252595 5.694439 0.000000 2.493353 2.972684 2.881420 4.988675 1.578529 0.000000 3.333401 2.440162 2.398153 3.738541 2.649618 1.520205 0.000000 2.386149 4.713386 4.654136 7.176951 1.542143 2.541647 3.925510 0.000000 2.470690 3.854994 3.798558 5.785693 1.546134 2.592725 3.001556 2.544429 0.000000 4.591915 1.388798 3.626732 4.157843 3.659465 2.560862 1.392657 4.773940 3.616593 0.000000 5.735049 2.385704 4.198254 3.688574 4.972245 3.940561 2.536793 6.193343 4.730095 1.473654 0.000000 3.411389 3.751416 1.277533 2.438550 3.337863 2.562352 1.461284 4.782814 3.656735 2.452768 2.926016 0.000000 5.857121 3.704727 3.747465 2.416783 5.434778 4.482046 2.963399 6.821805 5.252948 2.503724 1.426609 2.598817 0.000000 4.892338 4.281831 2.432912 1.260941 4.812364 3.985993 2.603067 6.276679 4.859066 2.898958 2.528953 1.550848 1.490498 0.000000 6.997858 2.746975 5.611909 4.869284 6.085363 5.075726 3.812747 7.172557 5.690577 2.517140 1.416022 4.340983 2.455237 3.822222 0.000000 7.190478 4.845561 4.933182 2.879141 6.820737 5.895750 4.377433 8.221850 6.534542 3.802037 2.460608 3.901915 1.414273 2.513101 2.831028 0.000000 8.140248 4.159665 6.456198 5.105129 7.344816 6.354488 4.986606 8.511421 6.886691 3.807787 2.450614 5.218978 2.825719 4.316194 1.412838 2.444393 0.000000 8.228399 5.030891 6.177806 4.289020 7.665584 6.703664 5.218264 8.977599 7.256013 4.312875 2.839478 5.047848 2.450203 3.811238 2.454847 1.411178 1.415356 0.000000 2.520930 3.841579 2.760205 5.035023 2.164392 1.107459 2.149036 2.877791 3.481991 3.320836 4.581617 2.757255 4.921283 4.205460 5.783355 6.307481 6.996056 7.223475 0.000000 3.373449 2.567924 3.958156 5.847793 2.191167 1.111497 2.176953 2.566418 3.055573 2.692676 4.154270 3.480146 4.977479 4.754893 5.058928 6.360663 6.422066 6.981016 1.763970 0.000000 2.542300 5.657943 5.168703 7.772573 2.167867 3.494530 4.781694 1.103022 2.826491 5.671804 7.038028 5.469042 7.587140 6.958725 8.032775 8.965249 9.341243 9.760478 3.781893 3.647203 0.000000 2.683538 5.132464 4.799926 7.394064 2.188763 2.709619 4.218170 1.104412 3.505956 5.158842 6.597615 5.020998 7.177964 6.549111 7.619172 8.592088 8.960216 9.394199 2.630747 2.668489 1.783009 0.000000 3.373358 4.347180 5.377446 7.694795 2.205257 2.887959 4.175744 1.106047 2.765689 4.724663 6.161237 5.271845 6.994377 6.676872 6.957691 8.371988 8.338995 8.969471 3.438522 2.509058 1.794516 1.801675 0.000000 3.446411 3.259881 4.567496 6.283738 2.215518 2.859950 3.191071 2.851637 1.108200 3.396045 4.524276 4.153447 5.315663 5.223775 5.256491 6.561553 6.510747 7.082420 3.899249 2.944587 3.277712 3.836722 2.623720 0.000000 2.743290 3.880681 3.261637 4.914777 2.201761 2.876616 2.735509 3.510972 1.104509 3.321396 4.169989 3.052055 4.481511 4.053365 5.200479 5.688959 6.265380 6.478782 3.729246 3.548849 3.802021 4.361776 3.813215 1.793703 0.000000 2.704356 4.898440 4.499240 6.575164 2.172906 3.539870 4.066113 2.745877 1.103375 4.710165 5.769426 4.567567 6.224148 5.756734 6.696024 7.457366 7.850766 8.191023 4.302007 3.980661 2.578184 3.782261 3.025418 1.792212 1.783056 0.000000 1.004026 5.122376 1.809111 4.551934 2.028284 2.507241 2.938467 3.235841 2.861641 4.275189 5.253267 2.639805 5.170555 4.064496 6.595209 6.458925 7.640093 7.586422 2.421379 3.562009 3.527210 3.442443 4.147711 3.834771 2.760354 3.282500 0.000000 7.217732 2.375432 6.201691 5.822773 6.128858 5.146866 4.120044 7.027618 5.711322 2.728790 2.169901 4.946068 3.442268 4.696254 1.092701 3.923700 2.183721 3.448457 5.931625 4.904631 7.910612 7.491598 6.650353 5.089935 5.405818 6.700122 6.954892 0.000000 7.524760 5.812496 5.054977 2.542050 7.355823 6.497047 5.000678 8.814599 7.117550 4.661624 3.440703 4.228390 2.159125 2.691928 3.925525 1.094832 3.447854 2.192367 6.794674 7.084487 9.503128 9.150982 9.075139 7.282028 6.199393 7.981584 6.702695 5.018113 0.000000 9.106670 4.793210 7.528838 6.180171 8.227259 7.247602 5.948712 9.314669 7.706712 4.687940 3.440175 6.282204 3.920760 5.411234 2.173543 3.436787 1.095042 2.179244 7.925461 7.204740 10.151024 9.783222 9.044686 7.221291 7.139153 8.647877 8.655447 2.512643 4.357295 0.000000 9.244259 6.096758 7.100543 4.957553 8.729263 7.784209 6.289929 10.059545 8.284406 5.407566 3.934174 6.027372 3.442324 4.688929 3.445841 2.177412 2.181182 1.094701 8.278003 8.073338 10.826470 10.479014 10.056670 8.118411 7.467640 9.188906 8.569381 4.353308 2.533583 2.511444 0.000000 4.725228 0.992113 4.845875 6.032101 3.388879 2.483102 2.508279 3.887815 3.460888 1.975488 3.253912 3.954737 4.464290 4.791681 3.737916 5.699790 5.150575 5.986068 3.372595 1.813528 4.865606 4.279704 3.437865 2.838036 3.758120 4.458426 4.815285 3.325219 6.613264 5.776615 7.061394 0.000000 0.8072102 0.2773235 0.2206105 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8403 LenP2D= 27786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.68D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.311543760224 -841.349791203739 -0.038247443515 -841.426319920619 -0.076528716881 -839.722239031475 1.704080889144 -841.629053205657 -1.906814174182 -841.649926288540 -0.020873082884 -841.695231507851 -0.045305219311 -841.696953747738 -0.001722239887 -841.697499232332 -0.000545484594 -841.697540243164 -0.000041010832 -841.697547426800 -0.000007183636 -841.697549600856 -0.000002174056 -841.697491035992 0.000058564864 -841.697491170672 -0.000000134681 -841.697491453727 -0.000000283054 -841.697491589633 -0.000000135906 -841.697491637705 -0.000000048072 -841.697491639918 -0.000000002213 -841.697491640293 -0.000000000375 -841.697491640326 -0.000000000033 -841.697491640338 -0.000000000012 -841.697491640 21 8.386761452579e+02 -4.599890006044e+03 1.602299880049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00480782e+00 -2.24361764e+00 5.30476184e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014105983 0.021487256 -0.010657472 0.018689030 -0.019397350 0.010063295 0.059163948 0.056924531 -0.042019507 -0.027327696 0.079643007 0.007698265 0.005886725 -0.004840981 0.001964053 0.005182001 0.000762115 0.008211061 0.008939743 0.020596111 0.000489504 0.005785583 -0.000066878 -0.001663361 0.000076688 -0.002969244 -0.004438311 -0.023882788 -0.001971136 -0.000832760 0.012822447 0.003359417 -0.001042981 -0.061541786 -0.058103420 0.040357847 0.002652390 0.005875071 0.001005928 0.027388195 -0.075182157 -0.009268679 0.001863896 -0.012135065 0.003041582 -0.007744734 0.008781768 -0.001851288 -0.003695426 -0.011176331 0.001242939 -0.011761979 0.005708563 -0.003933915 0.000605538 -0.005083996 -0.003399049 0.002194580 -0.000655945 0.001005861 -0.000541219 -0.000196971 -0.003435770 -0.000839555 0.003235011 0.005205694 -0.002751191 -0.008927165 0.003146819 -0.003838710 -0.009030945 0.002770801 -0.004862349 0.003149893 -0.000870715 0.004521586 -0.000269695 -0.000614735 -0.005508222 0.001207795 0.001542480 0.000500512 0.000433407 0.000261169 0.000972491 0.001131679 0.000156041 -0.001745368 -0.002054093 -0.000085428 -0.002814941 -0.000047791 -0.001001035 -0.012495369 -0.000186460 -0.003048334 0.079643007 0.019163157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.718755753967 -841.718854598302 -0.000098844335 -841.718847661925 0.000006936377 -841.718856115617 -0.000008453692 -841.718964428017 -0.000108312400 -841.718962267369 0.000002160648 -841.718964803378 -0.000002536010 -841.718964804819 -0.000000001441 -841.718964861969 -0.000000057150 -841.718964863627 -0.000000001658 -841.718964863880 -0.000000000253 -841.718964863887 -0.000000000007 -841.718964863911 -0.000000000023 -841.718964864 13 8.376955491762e+02 -4.561505720751e+03 1.583717767545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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57.394807 57.392419 57.380780 105.846423 105.843369 105.841572 105.846764 8.376955491762D+02 PT3505.100S Sun Mar 4 16:45:18 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.457177 -0.388613 -0.154047 -0.097457 0.375019 -0.657136 0.174582 -0.753005 -0.760888 0.033499 0.279438 -0.079671 0.230097 -0.146265 -0.372743 -0.367705 -0.225427 -0.229038 0.282206 0.165151 0.249026 0.238685 0.192922 0.199558 0.238372 0.247326 0.365447 0.284246 0.280757 0.243127 0.243924 0.365791 0.00000 -10.01259 -10.00745 -9.96398 -9.96110 -9.95025 -9.94669 -9.94416 -9.94136 -9.94130 -9.94071 -9.92780 -9.88568 -9.88381 -1.02484 -0.98503 -0.95907 -0.90365 -0.82533 -0.77680 -0.73420 -0.72242 -0.69996 -0.65609 -0.64932 -0.62337 -0.58581 -0.57623 -0.57325 -0.51870 -0.50854 -0.50611 -0.47421 -0.44942 -0.43708 -0.43503 -0.41878 -0.41474 -0.40881 -0.40265 -0.39462 -0.38693 -0.38428 -0.36763 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13233 0.85948 0.94068 0.92207 1.15546 0.97714 1.31309 0.40475 0.23662 0.52300 1.13229 0.85942 0.94961 0.89532 1.10560 1.10268 1.24998 0.29089 0.33031 0.47294 1.13253 0.85915 0.97298 0.88094 1.20040 1.15123 1.01275 0.33345 0.30395 0.35699 1.13258 0.85906 0.98452 0.86578 1.32806 1.08945 0.93017 0.39265 0.22764 0.31798 1.17456 0.81401 0.74757 0.44074 0.86675 0.75115 0.85403 0.04444 -0.05015 0.01115 1.17428 0.81408 0.71868 0.72140 0.85427 0.92582 0.89011 0.07486 0.30757 0.15967 1.17429 0.81390 0.74030 0.40698 0.89914 0.88468 0.83277 -0.09882 -0.09637 0.22927 1.17425 0.81425 0.72765 0.68966 0.88175 0.90412 0.92392 0.16975 0.19604 0.24390 1.17426 0.81425 0.72598 0.70255 0.92321 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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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.464603 -0.389043 -0.204376 -0.127889 0.345750 -0.640741 0.213871 -0.725308 -0.718409 0.004237 0.315571 -0.083575 0.292751 -0.203244 -0.369468 -0.366839 -0.220299 -0.230587 0.284033 0.161830 0.247333 0.231805 0.186822 0.185143 0.230226 0.242533 0.366362 0.288393 0.292738 0.242361 0.245125 0.367495 0.00000 -1.40287025e+00 -2.56802048e+00 9.14629192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5657 -6.5273 2.3248 7.7926 -99.6428 -114.6223 -106.0650 -5.7083 7.1435 1.7387 7.1339 -7.8456 0.7117 -5.7083 7.1435 1.7387 -176.6439 -26.9421 19.1751 -18.9196 -44.8404 17.2647 -2.7020 9.7340 24.3708 4.7589 -4563.8599 -1438.0605 -409.0631 -102.7030 150.6425 4.5139 133.2709 47.2311 123.5514 -981.8174 -879.7169 -296.4623 48.2610 15.4229 -30.2070 0 -841.7189649 7.486E-9 3.173E-5 5.3039127,-5.8330359,0.5291232,-4.2439954,5.3109895,1.2926749 C01 [X(C14H14O4)] -1.4028702 -2.5680205 0.9146292 @ 0.000055603 -0.000108715 -0.000096037 -0.000002113 0.000009837 0.000007398 0.000021646 0.000003252 -0.000019310 -0.000026332 0.000047788 -0.000007166 -0.000045299 0.000056696 0.000071487 0.000056790 -0.000032165 -0.000046064 0.000029565 -0.000037476 -0.000016656 0.000013223 -0.000020803 0.000045811 -0.000010152 -0.000004185 -0.000009628 0.000014643 0.000040569 0.000007747 0.000010244 -0.000018084 -0.000003214 -0.000054935 -0.000020454 0.000013235 -0.000000909 0.000036570 -0.000020632 0.000034619 -0.000058658 0.000039216 -0.000017873 -0.000013456 -0.000024389 -0.000006716 -0.000007125 -0.000007402 0.000001366 0.000014575 0.000006443 0.000001291 -0.000016491 -0.000005472 -0.000008707 0.000015376 -0.000001242 -0.000018300 -0.000015261 0.000001290 -0.000007017 0.000007281 0.000009678 -0.000006581 -0.000008403 -0.000010960 0.000004332 0.000005753 -0.000002047 0.000004146 -0.000016427 -0.000005442 0.000017816 0.000007818 0.000019000 -0.000009954 0.000008916 0.000020213 -0.000079597 0.000132675 0.000048007 -0.000005624 0.000002802 0.000003912 -0.000001657 -0.000006522 0.000002949 0.000003231 -0.000002568 -0.000004894 0.000002770 -0.000006807 -0.000007495 0.000030482 0.000003694 -0.000008333 232.1473999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,11,13,7,10,14,12,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OOO1O1CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s2s7;s10;s3s7;s11;s4s12s13;s11;s13;s15;s16s17;s6;s6;s8;s8;s8;s9;s9;s9;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000265890 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:8,9,17,18,15,16,6,11,13,7,10,14,12,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OOO1O1CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s2s7;s10;s3s7;s11;s4s12s13;s11;s13;s15;s16s17;s6;s6;s8;s8;s8;s9;s9;s9;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26088.inp" -scrdir="/scratch/" chk=000265890-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 000265890 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000197 0.000057 0.062456 0.018535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.056418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.3734037431 208 488 208 65 65 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 32 32 32 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 0 232.1473999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,11,13,7,10,14,12,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OOO1O1CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s2s7;s10;s3s7;s11;s4s12s13;s11;s13;s15;s16s17;s6;s6;s8;s8;s8;s9;s9;s9;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.198550 0.000000 2.770018 4.825056 0.000000 5.488198 5.541211 2.791396 0.000000 1.470062 3.971185 3.252595 5.694440 0.000000 2.493354 2.972685 2.881420 4.988675 1.578529 0.000000 3.333401 2.440162 2.398153 3.738542 2.649617 1.520204 0.000000 2.386149 4.713386 4.654136 7.176951 1.542143 2.541647 3.925510 0.000000 2.470691 3.854994 3.798559 5.785694 1.546134 2.592725 3.001556 2.544429 0.000000 4.591916 1.388797 3.626732 4.157843 3.659465 2.560863 1.392657 4.773940 3.616594 0.000000 5.735050 2.385704 4.198255 3.688574 4.972245 3.940562 2.536793 6.193343 4.730096 1.473654 0.000000 3.411389 3.751416 1.277533 2.438551 3.337863 2.562353 1.461285 4.782814 3.656736 2.452768 2.926017 0.000000 5.857122 3.704727 3.747465 2.416783 5.434778 4.482047 2.963400 6.821806 5.252948 2.503725 1.426609 2.598817 0.000000 4.892338 4.281831 2.432911 1.260940 4.812364 3.985993 2.603068 6.276679 4.859067 2.898959 2.528954 1.550848 1.490499 0.000000 6.997858 2.746975 5.611908 4.869284 6.085363 5.075726 3.812747 7.172557 5.690577 2.517140 1.416022 4.340983 2.455237 3.822222 0.000000 7.190478 4.845561 4.933182 2.879141 6.820737 5.895750 4.377433 8.221850 6.534542 3.802037 2.460608 3.901915 1.414272 2.513101 2.831027 0.000000 8.140249 4.159665 6.456198 5.105129 7.344816 6.354488 4.986607 8.511421 6.886691 3.807787 2.450614 5.218979 2.825719 4.316195 1.412838 2.444393 0.000000 8.228399 5.030891 6.177806 4.289020 7.665584 6.703664 5.218264 8.977599 7.256013 4.312875 2.839477 5.047848 2.450202 3.811237 2.454846 1.411177 1.415356 0.000000 2.520930 3.841579 2.760205 5.035024 2.164392 1.107459 2.149035 2.877791 3.481991 3.320836 4.581617 2.757255 4.921283 4.205460 5.783355 6.307481 6.996057 7.223475 0.000000 3.373450 2.567924 3.958156 5.847793 2.191167 1.111497 2.176952 2.566418 3.055573 2.692676 4.154270 3.480146 4.977479 4.754893 5.058928 6.360663 6.422066 6.981016 1.763970 0.000000 2.542301 5.657943 5.168703 7.772574 2.167868 3.494530 4.781694 1.103022 2.826491 5.671805 7.038028 5.469042 7.587141 6.958726 8.032776 8.965249 9.341243 9.760478 3.781893 3.647203 0.000000 2.683538 5.132464 4.799926 7.394065 2.188763 2.709618 4.218169 1.104412 3.505956 5.158842 6.597615 5.020997 7.177964 6.549111 7.619172 8.592087 8.960215 9.394199 2.630746 2.668489 1.783009 0.000000 3.373358 4.347180 5.377446 7.694795 2.205256 2.887959 4.175744 1.106047 2.765688 4.724663 6.161237 5.271845 6.994377 6.676872 6.957690 8.371988 8.338995 8.969471 3.438522 2.509058 1.794517 1.801675 0.000000 3.446412 3.259881 4.567496 6.283738 2.215518 2.859950 3.191071 2.851638 1.108200 3.396046 4.524276 4.153447 5.315664 5.223775 5.256491 6.561553 6.510747 7.082420 3.899249 2.944587 3.277712 3.836723 2.623720 0.000000 2.743290 3.880682 3.261636 4.914777 2.201761 2.876616 2.735509 3.510972 1.104510 3.321396 4.169990 3.052055 4.481511 4.053365 5.200479 5.688959 6.265380 6.478782 3.729246 3.548850 3.802021 4.361776 3.813215 1.793703 0.000000 2.704357 4.898440 4.499240 6.575164 2.172906 3.539870 4.066113 2.745876 1.103375 4.710165 5.769426 4.567567 6.224148 5.756734 6.696024 7.457366 7.850766 8.191022 4.302007 3.980661 2.578184 3.782261 3.025418 1.792212 1.783055 0.000000 1.004026 5.122376 1.809111 4.551934 2.028285 2.507241 2.938467 3.235841 2.861642 4.275189 5.253268 2.639805 5.170555 4.064496 6.595209 6.458925 7.640093 7.586422 2.421379 3.562009 3.527211 3.442444 4.147711 3.834771 2.760353 3.282500 0.000000 7.217732 2.375431 6.201690 5.822773 6.128858 5.146865 4.120044 7.027618 5.711321 2.728789 2.169900 4.946068 3.442267 4.696254 1.092701 3.923699 2.183721 3.448457 5.931625 4.904631 7.910612 7.491598 6.650352 5.089935 5.405818 6.700122 6.954892 0.000000 7.524759 5.812495 5.054977 2.542050 7.355823 6.497047 5.000679 8.814599 7.117550 4.661624 3.440703 4.228390 2.159125 2.691928 3.925525 1.094832 3.447854 2.192367 6.794674 7.084487 9.503129 9.150981 9.075139 7.282027 6.199393 7.981584 6.702695 5.018112 0.000000 9.106671 4.793210 7.528838 6.180172 8.227259 7.247602 5.948712 9.314669 7.706712 4.687940 3.440174 6.282205 3.920760 5.411235 2.173543 3.436787 1.095042 2.179244 7.925461 7.204741 10.151025 9.783222 9.044685 7.221291 7.139153 8.647876 8.655447 2.512643 4.357296 0.000000 9.244260 6.096758 7.100543 4.957553 8.729263 7.784209 6.289930 10.059545 8.284406 5.407566 3.934174 6.027372 3.442324 4.688929 3.445841 2.177412 2.181183 1.094702 8.278004 8.073339 10.826470 10.479014 10.056670 8.118411 7.467640 9.188906 8.569381 4.353308 2.533583 2.511444 0.000000 4.725229 0.992113 4.845875 6.032101 3.388879 2.483102 2.508279 3.887816 3.460888 1.975488 3.253912 3.954737 4.464290 4.791682 3.737915 5.699790 5.150575 5.986068 3.372595 1.813528 4.865607 4.279704 3.437865 2.838036 3.758120 4.458426 4.815285 3.325219 6.613264 5.776615 7.061394 0.000000 C14H14O4 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 0 232.1473999999999 AuxInfo=1/0/N:8,9,17,18,15,16,6,11,13,7,10,14,12,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:32OOO1O1CCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s5;s5;s2s7;s10;s3s7;s11;s4s12s13;s11;s13;s15;s16s17;s6;s6;s8;s8;s8;s9;s9;s9;s1;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8072102 0.2773235 0.2206105 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= 9316 NPrTT= 48006 LenC2= 8403 LenP2D= 27786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.68D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -841.330272608163 -841.352840169233 -0.022567561070 -841.455966064108 -0.103125894875 -839.719018386852 1.736947677256 -841.564842336182 -1.845823949330 -840.135769568051 1.429072768131 -841.576390224708 -1.440620656657 -841.696533483894 -0.120143259186 -841.717153770621 -0.020620286728 -841.717932634860 -0.000778864239 -841.718882943956 -0.000950309096 -841.718967717796 -0.000084773840 -841.718973282542 -0.000005564746 -841.718942824521 0.000030458021 -841.718940754902 0.000002069618 -841.718943173669 -0.000002418767 -841.718943212178 -0.000000038509 -841.718943254831 -0.000000042653 -841.718943261466 -0.000000006635 -841.718943262001 -0.000000000535 -841.718943262150 -0.000000000149 -841.718943262176 -0.000000000026 -841.718943262 22 8.376958878444e+02 -4.561506661586e+03 1.583718426737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811810. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 7.84D+02 1.59D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 2.18D+02 2.40D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 7.39D-01 8.86D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 4.23D-04 1.91D-03. 67 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 8.46D-08 3.41D-05. 13 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 2.25D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 4.68D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.150 -17.217 183.587 13.465 1.015 89.760 473.378 -112.259 512.914 36.052 3.231 141.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2254.800S Sun Mar 4 16:54:49 2018 -18.84268 -18.78401 -18.77878 -18.72755 -10.02139 -10.01258 -10.00745 -9.96397 -9.96109 -9.95025 -9.94667 -9.94415 -9.94134 -9.94129 -9.94070 -9.92779 -9.88566 -9.88380 -1.02484 -0.98503 -0.95907 -0.90364 -0.82532 -0.77680 -0.73419 -0.72242 -0.69996 -0.65609 -0.64931 -0.62336 -0.58580 -0.57623 -0.57324 -0.51870 -0.50854 -0.50610 -0.47421 -0.44941 -0.43708 -0.43503 -0.41877 -0.41474 -0.40880 -0.40264 -0.39462 -0.38693 -0.38428 -0.36762 -0.36623 -0.36183 -0.35664 -0.34323 -0.33728 -0.33449 -0.33086 -0.32896 -0.30816 -0.30704 -0.27833 -0.26794 -0.26158 -0.24481 -0.22591 -0.21569 -0.19981 -0.16010 -0.09338 -0.06415 -0.02615 -0.00818 0.01828 0.07956 0.08184 0.09241 0.09905 0.10443 0.10518 0.11092 0.11812 0.12339 0.12773 0.13381 0.14041 0.14195 0.15350 0.16215 0.17214 0.17631 0.17937 0.18458 0.19714 0.19906 0.21148 0.21660 0.22252 0.23951 0.24333 0.24628 0.25493 0.25614 0.26225 0.27459 0.28165 0.28417 0.29237 0.30057 0.30347 0.31962 0.32320 0.33164 0.33421 0.33798 0.34194 0.34506 0.35246 0.35972 0.37247 0.37374 0.38782 0.39163 0.39639 0.40177 0.40744 0.41567 0.42600 0.43448 0.45014 0.47168 0.47508 0.48195 0.49003 0.50182 0.50516 0.51742 0.52433 0.55916 0.56567 0.57077 0.58700 0.59185 0.60304 0.64609 0.65321 0.67548 0.68658 0.68961 0.70940 0.72836 0.76580 0.77467 0.81184 0.81465 0.83384 0.84995 0.85131 0.86361 0.88560 0.90163 0.92461 0.93964 0.95300 0.96461 0.97337 0.98125 0.99632 1.03659 1.04466 1.06923 1.07617 1.08985 1.10346 1.10940 1.11885 1.13047 1.13746 1.14368 1.16734 1.17403 1.18765 1.22274 1.23242 1.26203 1.29593 1.32343 1.40111 1.46051 1.64713 1.66541 1.73220 1.75535 22.25134 22.44096 22.51037 22.54694 22.55165 22.55269 22.61222 22.62777 22.64312 22.65224 22.66592 22.67567 22.73289 22.76059 41.47303 41.52060 41.54374 41.56697 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.464592 -0.389030 -0.204331 -0.127900 0.345697 -0.640575 0.214448 -0.725365 -0.718266 0.003794 0.315711 -0.083916 0.292701 -0.203143 -0.369447 -0.366940 -0.220347 -0.230600 0.284015 0.161821 0.247325 0.231824 0.186834 0.185096 0.230199 0.242462 0.366375 0.288378 0.292764 0.242363 0.245124 0.367520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.098217 -0.021510 -0.204331 -0.127900 0.345697 -0.194740 0.214448 -0.059381 -0.060508 0.003794 0.315711 -0.083916 0.292701 -0.203143 -0.081069 -0.074176 0.022016 0.014524 0.00000 1.49826147e+00 -2.66477522e+00 -2.33229372e-01 2.51150484e+02 -1.72171027e+01 1.83586541e+02 1.34648819e+01 1.01456539e+00 8.97604046e+01 -5.5961 -4.6231 -0.0006 -0.0004 0.0002 4.2158 29.8710 43.3259 64.9954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8018 43.2811 64.9906 89.4365 126.3162 150.5957 181.3039 207.9536 221.9472 245.9215 257.8591 277.0340 305.9022 343.8762 360.8362 371.5404 390.8578 392.8075 418.4506 422.5900 432.2955 461.2390 490.3246 513.4170 523.6316 567.2466 630.5769 644.5659 650.0862 674.7964 684.1550 726.1547 752.0734 789.4183 798.8439 855.6769 876.2222 887.3140 922.9953 925.2254 929.1543 954.6614 989.7159 995.0951 1010.9711 1012.7941 1039.3353 1078.2811 1121.4220 1152.0836 1156.2211 1172.4400 1182.1041 1197.9495 1222.9587 1249.6764 1281.8183 1307.5336 1314.7726 1375.4449 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