Gaussian 09 GINC-KIMIK2063 CBGUSER 000183922 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,14,10,13,8,7,6,16,11,5,9,12,17,4,2,3,1/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:38OO1O1CCCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s7;s6;s8s9;s2s4;s10s12;s4;s6;s11;s1s3s16;s16;s5;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26315.inp" -scrdir="/scratch/" chk=000183922.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183922 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 14 14 15 15 15 16 16 18 18 18 9 17 12 17 5 7 12 14 6 8 19 10 15 20 9 21 22 11 23 24 11 25 13 26 27 16 13 28 29 30 31 32 33 34 35 17 18 36 37 38 1.469 1.4103 1.209 1.1974 1.5567 1.5492 1.5475 1.5337 1.5504 1.5497 1.1211 1.546 1.5339 1.1188 1.5224 1.1109 1.1091 1.4817 1.1099 1.1103 1.5246 1.1099 1.5266 1.109 1.108 1.3453 1.5117 1.1105 1.1105 1.0962 1.0951 1.0992 1.0959 1.0962 1.0961 1.5022 1.4744 1.0996 1.1012 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 5 5 5 7 7 12 4 4 4 6 6 8 5 5 5 10 10 15 4 4 4 9 9 21 5 5 5 11 11 23 1 1 1 7 7 11 6 6 6 13 13 26 8 8 9 2 2 4 10 10 10 12 12 28 4 4 4 30 30 31 6 6 6 33 33 34 11 11 17 1 1 3 16 16 16 36 36 37 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 7 12 14 12 14 14 6 8 19 8 19 19 10 15 20 15 20 20 9 21 22 21 22 22 11 23 24 23 24 24 7 11 25 11 25 25 13 26 27 26 27 27 9 16 16 4 13 13 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 3 16 16 36 37 38 37 38 38 109.146 109.8961 109.2491 113.0143 107.4075 110.5438 106.5186 112.9781 111.5357 106.6585 110.2462 107.9531 107.1711 112.271 110.101 108.4384 110.4701 107.3697 108.0411 110.4711 110.2598 110.9118 110.8022 109.9742 104.2709 109.0173 109.8691 110.6535 111.2913 110.3806 105.6035 109.9446 104.216 104.511 111.0041 113.2046 113.3236 113.4676 109.284 110.1826 109.2293 109.2752 105.0581 117.2237 132.416 110.0851 121.811 121.725 116.464 111.8786 110.6379 110.7837 109.5814 108.8071 104.9053 112.1172 111.7071 111.0816 107.1831 107.2104 107.2745 111.7952 111.3219 111.8091 107.0295 107.3656 107.2506 108.5209 130.8949 120.5757 118.8564 107.843 133.2948 111.9182 111.3244 111.7315 107.5936 107.2136 106.7857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 17 17 17 9 9 7 7 7 12 12 12 14 14 14 5 5 5 12 12 12 14 14 14 5 5 7 7 14 14 5 5 5 7 7 7 12 12 12 4 4 4 8 8 8 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 15 15 15 20 20 20 5 5 5 10 10 10 20 20 20 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 1 1 7 7 25 25 6 6 6 26 26 26 27 27 27 8 8 9 9 2 2 2 4 4 4 11 11 18 18 11 11 11 17 17 17 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 9 9 9 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 7 11 25 3 16 6 8 19 6 8 19 6 8 19 9 21 22 9 21 22 9 21 22 2 13 2 13 2 13 30 31 32 30 31 32 30 31 32 10 15 20 10 15 20 10 15 20 11 23 24 11 23 24 11 23 24 13 26 27 13 26 27 13 26 27 33 34 35 33 34 35 33 34 35 1 11 25 1 11 25 1 11 25 9 16 9 16 9 16 8 16 8 16 8 16 12 28 29 12 28 29 12 28 29 17 18 17 18 10 28 29 10 28 29 1 3 1 3 36 37 38 36 37 38 -123.4072 -4.3764 114.7973 -177.3411 3.4194 -176.8586 58.2919 -58.4114 -59.2535 175.8971 59.1938 59.1407 -65.7087 177.5879 -57.2801 179.9084 64.9267 -176.0243 61.1642 -53.8176 68.1456 -54.6659 -169.6477 -157.0739 22.9924 -37.9139 142.1524 80.5483 -99.3854 -61.9873 58.3453 178.0814 174.3681 -65.2993 54.4368 57.9847 178.3173 -61.9467 36.0621 159.5871 -82.4015 161.6094 -74.8657 43.1458 -81.6286 41.8963 159.9078 -53.9487 -176.153 67.6238 179.6902 57.4859 -58.7372 62.4426 -59.7617 -175.9849 21.8729 -100.2873 144.7609 -101.4453 136.3945 21.4426 140.9651 18.805 -96.1469 54.8534 174.5012 -65.5601 179.4214 -60.9308 59.0079 -63.4029 56.245 176.1836 167.6155 52.8335 -75.9242 -69.89 175.328 46.5703 44.8598 -69.9222 161.3201 51.931 -121.3512 173.2731 -0.0091 -69.8072 116.9106 -170.8423 3.8816 -52.535 122.189 76.1589 -109.1172 -57.8149 179.6942 63.7857 64.3756 -58.1153 -174.0238 178.7986 56.3078 -59.6008 171.7338 -7.1843 -1.9073 179.1747 -146.7402 -23.6489 90.528 33.1936 156.2849 -89.5382 -0.9039 -179.9887 178.1462 -0.9386 48.6816 -71.7716 168.9316 -130.1268 109.42 -9.8768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10210 LenP2D= 33978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.70D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00124 0.00307 0.00322 0.00369 0.00592 0.00605 0.00836 0.01230 0.01289 0.01484 0.01626 0.02059 0.02441 0.03124 0.03395 0.03620 0.04132 0.04202 0.04353 0.04532 0.04563 0.04740 0.04846 0.04922 0.05126 0.05291 0.05331 0.05377 0.05533 0.05582 0.05664 0.05706 0.05952 0.06171 0.06507 0.06958 0.07413 0.07503 0.07897 0.08013 0.08247 0.08394 0.08727 0.09114 0.09991 0.11006 0.13339 0.13794 0.14459 0.14915 0.15168 0.15702 0.15954 0.15974 0.15993 0.16013 0.16068 0.16185 0.16384 0.16823 0.16946 0.17787 0.21122 0.21627 0.22734 0.23859 0.24627 0.25318 0.25529 0.26205 0.26250 0.27005 0.27369 0.28425 0.28900 0.29112 0.29337 0.29632 0.30034 0.31099 0.31503 0.31712 0.32476 0.32497 0.32526 0.32571 0.32586 0.32657 0.32693 0.32767 0.32827 0.33083 0.33406 0.33565 0.33732 0.33848 0.34094 0.34115 0.34140 0.34206 0.34212 0.35487 0.36863 0.41064 0.54809 0.73709 1.03233 RFO step: Lambda=-1.64069275D-06. 1 2 3 0.00143321 0.00000123 0.00000000 0.00000270 0.00000259 0.00000259 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.80584 2.71262 2.37941 2.35147 2.96243 2.95838 2.93482 2.95231 2.95404 2.95803 2.10260 2.96035 2.92750 2.09706 2.91001 2.08382 2.09232 2.83798 2.08619 2.09677 2.86555 2.09156 2.92744 2.09042 2.08946 2.58180 2.87868 2.08578 2.09887 2.08599 2.08569 2.08588 2.08795 2.08858 2.09260 2.82564 2.84013 2.08472 2.08952 2.08816 1.88356 1.92127 1.91475 1.97033 1.87711 1.92513 1.85183 1.98680 1.94114 1.85297 1.94749 1.87134 1.85515 1.95042 1.93639 1.88235 1.92255 1.88721 1.88253 1.93292 1.91428 1.91569 1.93873 1.88747 1.87357 1.91563 1.92464 1.89786 1.93129 1.93181 1.86179 1.94686 1.83617 1.85167 1.93450 1.93527 1.95573 1.96950 1.92888 1.90969 1.89428 1.90421 1.85351 2.06090 2.29596 1.91786 2.11440 2.13544 2.03289 1.93593 1.95798 1.91361 1.89715 1.89041 1.86631 1.95248 1.95142 1.91047 1.87500 1.88349 1.88858 1.96356 1.93199 1.93247 1.87440 1.87945 1.87864 1.89722 2.28235 2.10345 2.13112 1.88956 2.26234 1.95464 1.92738 1.93221 1.89046 1.89846 1.85756 -2.12403 -0.02540 2.04993 -3.13288 0.02674 -3.06131 1.00392 -1.00682 -0.99897 3.06626 1.05551 1.06228 -1.15567 3.11676 -1.00527 3.13194 1.07754 -3.09066 1.04655 -1.00785 1.18038 -0.96559 -3.01999 -2.87228 0.30076 -0.78274 2.39030 1.27743 -1.83272 -1.04900 1.05493 -3.13578 3.07673 -1.10253 0.98994 1.04872 -3.13054 -1.03807 0.64890 2.80198 -1.42305 2.86355 -1.26655 0.79160 -1.39496 0.75812 2.81628 -0.91168 -3.04371 1.20384 3.13226 1.00022 -1.03541 1.09772 -1.03432 -3.06995 0.36114 -1.76348 2.48468 -1.79976 2.35882 0.32379 2.43019 0.30558 -1.72944 0.95059 3.04779 -1.15340 3.11960 -1.06638 1.01562 -1.10745 0.98975 3.07174 2.95967 0.91986 -1.26385 -1.19177 3.05160 0.86789 0.85996 -1.17986 2.91962 0.88188 -2.10445 3.00994 0.02361 -1.21308 2.08377 -3.00330 0.01491 -0.89653 2.12168 1.27559 -1.98938 -1.04245 3.11542 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0.00006 0.00024 0.00022 0.00018 0.00011 0.00010 0.00005 0.00072 0.00066 0.00100 0.00053 0.00046 0.00080 0.00056 0.00049 0.00083 0.00091 0.00156 0.00037 0.00102 0.00081 0.00146 -0.00081 -0.00125 -0.00074 -0.00118 -0.00101 -0.00144 -0.00023 0.00001 0.00015 0.00004 0.00028 0.00042 -0.00008 0.00016 0.00030 0.00071 0.00169 0.00133 0.00232 0.00135 0.00096 0.00148 0.00125 0.00087 0.00139 -0.00092 -0.00081 -0.00177 -0.00166 -0.00029 -0.00162 -0.00082 0.00078 -0.00055 0.00025 2.80593 2.71236 2.37918 2.35129 2.96226 2.95809 2.93540 2.95233 2.95414 2.95795 2.10259 2.96036 2.92739 2.09703 2.91008 2.08385 2.09236 2.83805 2.08599 2.09691 2.86574 2.09141 2.92769 2.09039 2.08945 2.58176 2.87879 2.08578 2.09873 2.08603 2.08585 2.08599 2.08802 2.08867 2.09269 2.82630 2.83942 2.08468 2.08943 2.08843 1.88374 1.92121 1.91512 1.97021 1.87717 1.92440 1.85234 1.98668 1.94071 1.85313 1.94765 1.87167 1.85510 1.95056 1.93661 1.88222 1.92225 1.88722 1.88258 1.93272 1.91421 1.91590 1.93877 1.88753 1.87355 1.91556 1.92408 1.89800 1.93162 1.93177 1.86199 1.94700 1.83633 1.85180 1.93416 1.93532 1.95564 1.96958 1.92908 1.90958 1.89422 1.90412 1.85348 2.06051 2.29659 1.91755 2.11434 2.13569 2.03271 1.93562 1.95779 1.91334 1.89724 1.89101 1.86644 1.95263 1.95135 1.91027 1.87508 1.88348 1.88863 1.96363 1.93199 1.93249 1.87435 1.87944 1.87860 1.89750 2.28283 2.10269 2.13142 1.88926 2.26234 1.95450 1.92813 1.93208 1.89118 1.89819 1.85660 -2.12314 -0.02476 2.05060 -3.13287 0.02685 -3.06090 1.00458 -1.00598 -0.99830 3.06717 1.05662 1.06377 -1.15394 3.11869 -1.00601 3.13133 1.07688 -3.09185 1.04549 -1.00896 1.17893 -0.96691 -3.02136 -2.87376 0.29936 -0.78404 2.38909 1.27556 -1.83450 -1.05099 1.05310 -3.13773 3.07543 -1.10366 0.98870 1.04745 -3.13164 -1.03929 0.64920 2.80215 -1.42277 2.86329 -1.26694 0.79133 -1.39501 0.75795 2.81622 -0.91241 -3.04445 1.20309 3.13190 0.99987 -1.03578 1.09692 -1.03511 -3.07076 0.36066 -1.76408 2.48408 -1.80040 2.35805 0.32302 2.42965 0.30491 -1.73012 0.95071 3.04789 -1.15334 3.11984 -1.06616 1.01580 -1.10734 0.98984 3.07180 2.96040 0.92052 -1.26285 -1.19125 3.05206 0.86869 0.86051 -1.17937 2.92045 0.88278 -2.10289 3.01031 0.02464 -1.21228 2.08524 -3.00411 0.01366 -0.89727 2.12050 1.27458 -1.99083 -1.04268 3.11544 1.04472 1.10162 -1.02345 -3.09417 3.11401 0.98895 -1.08178 2.99785 -0.12341 0.00248 -3.11877 -2.42966 -0.26952 1.75281 0.67998 2.84012 -1.42073 -0.01851 -3.14017 3.10522 -0.01644 0.05198 -2.05779 2.17346 -3.06727 1.10615 -0.94578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000352 0.000054 0.007035 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.128004e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 14 14 15 15 15 16 16 18 18 18 9 17 12 17 5 7 12 14 6 8 19 10 15 20 9 21 22 11 23 24 11 25 13 26 27 16 13 28 29 30 31 32 33 34 35 17 18 36 37 38 1.4848 1.4355 1.2591 1.2443 1.5676 1.5655 1.553 1.5623 1.5632 1.5653 1.1127 1.5665 1.5492 1.1097 1.5399 1.1027 1.1072 1.5018 1.104 1.1096 1.5164 1.1068 1.5491 1.1062 1.1057 1.3662 1.5233 1.1037 1.1107 1.1039 1.1037 1.1038 1.1049 1.1052 1.1074 1.4953 1.5029 1.1032 1.1057 1.105 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 5 5 5 7 7 12 4 4 4 6 6 8 5 5 5 10 10 15 4 4 4 9 9 21 5 5 5 11 11 23 1 1 1 7 7 11 6 6 6 13 13 26 8 8 9 2 2 4 10 10 10 12 12 28 4 4 4 30 30 31 6 6 6 33 33 34 11 11 17 1 1 3 16 16 16 36 36 37 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 7 12 14 12 14 14 6 8 19 8 19 19 10 15 20 15 20 20 9 21 22 21 22 22 11 23 24 23 24 24 7 11 25 11 25 25 13 26 27 26 27 27 9 16 16 4 13 13 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 3 16 16 36 37 38 37 38 38 107.92 110.0805 109.7069 112.8917 107.5507 110.302 106.1019 113.8352 111.2193 106.1674 111.5828 107.2199 106.2924 111.7509 110.9468 107.8505 110.154 108.1289 107.8608 110.748 109.68 109.7609 111.0809 108.1442 107.3478 109.7578 110.2735 108.7391 110.6549 110.6844 106.6725 111.547 105.2049 106.093 110.8388 110.8829 112.0552 112.8441 110.5168 109.4172 108.5345 109.103 106.1985 118.081 131.5489 109.8854 121.1464 122.3516 116.4763 110.9206 112.1837 109.6416 108.6988 108.3126 106.9319 111.8686 111.8079 109.462 107.4294 107.9163 108.2075 112.5035 110.6948 110.7222 107.3954 107.6845 107.6384 108.7029 130.7692 120.519 122.1041 108.2636 129.6226 111.9927 110.4309 110.7075 108.3153 108.7735 106.4302 -DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 17 17 17 9 9 7 7 7 12 12 12 14 14 14 5 5 5 12 12 12 14 14 14 5 5 7 7 14 14 5 5 5 7 7 7 12 12 12 4 4 4 8 8 8 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 15 15 15 20 20 20 5 5 5 10 10 10 20 20 20 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 1 1 7 7 25 25 6 6 6 26 26 26 27 27 27 8 8 9 9 2 2 2 4 4 4 11 11 18 18 11 11 11 17 17 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 9 9 9 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 7 11 25 3 16 6 8 19 6 8 19 6 8 19 9 21 22 9 21 22 9 21 22 2 13 2 13 2 13 30 31 32 30 31 32 30 31 32 10 15 20 10 15 20 10 15 20 11 23 24 11 23 24 11 23 24 13 26 27 13 26 27 13 26 27 33 34 35 33 34 35 33 34 35 1 11 25 1 11 25 1 11 25 9 16 9 16 9 16 8 16 8 16 8 16 12 28 29 12 28 29 12 28 29 17 18 17 18 10 28 29 10 28 29 1 3 1 3 36 37 38 36 37 -121.6978 -1.4553 117.4525 -179.5009 1.5319 -175.4 57.5206 -57.6867 -57.237 175.6836 60.4763 60.8641 -66.2152 178.5775 -57.5978 179.4472 61.7387 -177.0818 59.9632 -57.7453 67.6308 -55.3243 -173.0327 -164.5693 17.2325 -44.8474 136.9544 73.1911 -105.0071 -60.1031 60.443 -179.6672 176.2834 -63.1706 56.7193 60.0872 -179.3668 -59.4769 37.1792 160.5417 -81.5347 164.0694 -72.5682 45.3555 -79.9254 43.4371 161.3607 -52.2352 -174.3919 68.9748 179.4653 57.3086 -59.3247 62.8947 -59.262 -175.8953 20.6916 -101.0398 142.3619 -103.1185 135.1502 18.5519 139.2399 17.5085 -99.0897 54.4649 174.6256 -66.0848 178.7402 -61.0991 58.1905 -63.4525 56.7082 175.9978 169.5769 52.704 -72.4133 -68.2836 174.8435 49.7263 49.2718 -67.6011 167.2816 50.5277 -120.5762 172.457 1.353 -69.5046 119.3914 -172.0764 0.8543 -51.3674 121.5633 73.0862 -113.9832 -59.7278 178.5007 59.8493 63.1161 -58.6554 -177.3067 178.4245 56.653 -61.9984 171.7234 -7.1678 0.0658 -178.8254 -139.2863 -15.4974 100.3442 38.8883 162.6772 -81.4813 -1.0081 -179.8722 178.0172 -0.8469 2.9944 -117.8099 124.5772 -175.7864 63.4093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:15,18,14,10,13,8,7,6,16,11,5,9,12,17,4,2,3,1/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:38OO1O1CCCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s7;s6;s8s9;s2s4;s10s12;s4;s6;s11;s1s3s16;s16;s5;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.148719 0.000000 2.247829 7.109988 0.000000 3.809123 2.414376 5.733450 0.000000 4.204736 3.643662 5.681535 1.556662 0.000000 5.731115 4.236108 7.168474 2.590639 1.550437 0.000000 2.449808 2.803204 4.485263 1.549192 2.542553 3.942517 0.000000 3.746745 4.923078 4.935307 2.568226 1.549689 2.543289 3.004936 0.000000 1.469035 4.294802 3.469050 2.523374 2.956212 4.418440 1.522407 2.566388 0.000000 6.542651 3.588788 8.183445 2.883674 2.571161 1.546012 4.360533 3.905323 5.243138 0.000000 2.362710 5.058095 3.489435 2.907210 2.468446 3.841004 2.511158 1.481654 1.524572 5.019259 0.000000 4.929393 1.209042 6.818889 1.547547 2.531102 3.029835 2.495868 3.919297 3.859002 2.517076 4.309234 0.000000 6.125195 2.381011 7.812997 2.601003 2.794016 2.569124 3.792558 4.335259 5.010166 1.526593 5.077323 1.511705 0.000000 4.462997 3.096920 6.533799 1.533736 2.577284 3.096664 2.533764 3.134161 3.071725 3.285878 3.607394 2.469202 3.421088 0.000000 6.524559 5.426454 7.573700 3.899914 2.528136 1.533924 5.036612 3.150832 5.372536 2.530172 4.447175 4.237520 3.473167 4.593763 0.000000 2.354558 6.085587 2.481420 4.133755 3.608646 4.951409 3.455666 2.587253 2.354291 6.176592 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85920 0.95522 0.90005 1.04087 1.16280 1.21035 0.22070 0.34997 0.39482 1.13245 0.85919 0.97503 0.83801 1.24583 1.10627 1.05451 0.39097 0.19916 0.34699 1.13244 0.85921 0.97634 0.82126 1.08131 1.29280 1.03958 0.22159 0.42096 0.33024 1.17431 0.81384 0.71768 0.56675 0.86575 0.86950 0.86664 -0.00513 -0.05014 -0.09053 1.17434 0.81396 0.71817 0.61594 0.85827 0.85966 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1.17412 0.81431 0.72247 0.70959 0.93697 0.89018 0.93302 0.23124 0.18156 0.22010 0.51173 0.25956 0.51546 0.26722 0.50769 0.22343 0.50885 0.23874 0.51176 0.25302 0.50940 0.25025 0.51219 0.21927 0.51641 0.26091 0.51337 0.26687 0.50602 0.24369 0.50577 0.26513 0.51671 0.24685 0.51726 0.24997 0.51082 0.23538 0.51728 0.26221 0.51472 0.25735 0.51455 0.26473 0.50994 0.26244 0.50843 0.24693 0.50559 0.22568 5.1882 5.7365 2.3991 8.0981 -128.7926 -115.2228 -104.3313 -3.5630 -3.9473 -5.6200 -12.6771 0.8928 11.7842 -3.5630 -3.9473 -5.6200 111.3422 10.6017 -0.2484 -25.5472 55.0230 26.3890 -4.4841 -7.6147 12.6142 -2.0470 -4576.6625 -1646.2056 -494.5973 -135.8096 -146.2955 25.8714 -21.3327 -31.1727 6.3410 -1010.1632 -772.3435 -351.0382 -42.7481 17.4466 0.8819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:15,18,14,10,13,8,7,6,16,11,5,9,12,17,4,2,3,1/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:38OO1O1CCCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s7;s6;s8s9;s2s4;s10s12;s4;s6;s11;s1s3s16;s16;s5;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275974 0.000000 2.346807 7.321540 0.000000 3.872459 2.453608 5.840440 0.000000 4.285120 3.724826 5.776174 1.567649 0.000000 5.826898 4.300374 7.269183 2.623305 1.563209 0.000000 2.501071 2.876006 4.588906 1.565510 2.567795 3.985996 0.000000 3.794156 5.000792 4.989586 2.585357 1.565324 2.587286 3.020743 0.000000 1.484784 4.370416 3.550501 2.555425 2.997979 4.483086 1.539910 2.588193 0.000000 6.642317 3.622504 8.291645 2.926014 2.590877 1.566549 4.404835 3.962914 5.316528 0.000000 2.384328 5.147469 3.536951 2.928315 2.508978 3.902749 2.516371 1.501793 1.516385 5.085424 0.000000 5.006232 1.259128 6.942678 1.553041 2.551748 3.055248 2.515766 3.947936 3.895968 2.530938 4.344193 0.000000 6.176906 2.441048 7.875442 2.615713 2.795594 2.595802 3.791458 4.357492 5.034524 1.549136 5.096525 1.523332 0.000000 4.511181 3.071753 6.648615 1.562293 2.608382 3.160962 2.566866 3.166199 3.107021 3.387887 3.631573 2.489689 3.503862 0.000000 6.632548 5.551459 7.660357 3.953109 2.564183 1.549165 5.096165 3.193981 5.443263 2.554663 4.517355 4.301956 3.520637 4.669051 0.000000 2.375215 6.202955 2.481397 4.168936 3.657147 5.017035 3.471727 2.616047 2.361219 6.241247 1.366228 5.466555 6.164024 4.974818 5.336942 0.000000 1.435455 6.304290 1.244342 4.653187 4.593511 6.093571 3.490391 3.807271 2.361503 7.124581 2.326484 5.841544 6.783482 5.434843 6.589384 1.495263 0.000000 3.794367 7.432105 3.070549 5.349707 4.484417 5.599429 4.851767 3.346760 3.843671 6.954956 2.609043 6.580117 7.024594 6.195290 5.512474 1.502931 2.603277 0.000000 4.303780 3.847108 5.519354 2.160293 1.112650 2.170581 2.730588 2.159962 3.290215 2.970163 2.729763 2.739591 2.794068 3.530539 2.640961 3.563085 4.446105 4.252097 0.000000 6.113154 4.857376 7.620800 3.026838 2.176833 1.109718 4.416527 2.686991 4.687330 2.183436 4.107224 3.686033 3.427492 3.019084 2.164699 5.294327 6.411543 5.880528 3.059076 0.000000 2.841462 2.610070 5.079285 2.197617 3.525532 4.805500 1.102712 4.030733 2.192908 4.975205 3.478806 2.741611 4.211029 2.763875 6.034285 4.365184 4.095007 5.806623 3.737088 5.168471 0.000000 2.650108 3.060603 4.346729 2.202002 2.818095 4.252974 1.107211 3.396558 2.158506 4.622113 2.802778 2.725948 3.783544 3.524722 5.120841 3.440571 3.386356 4.684743 2.518663 4.903146 1.780446 0.000000 4.525473 5.874907 5.272248 3.542127 2.206022 2.814992 3.992995 1.103965 3.518974 4.331459 2.154936 4.746568 4.875273 4.184380 2.849333 2.797492 4.210817 2.993442 2.487970 2.944216 5.048740 4.173081 0.000000 4.258632 5.319750 5.611232 2.886834 2.190276 2.809380 3.496913 1.109561 2.948563 4.151413 2.159554 4.311103 4.778752 2.876918 3.609681 3.317237 4.417507 4.057530 3.077922 2.454672 4.343900 4.132978 1.775591 0.000000 2.083427 4.700196 4.168242 2.914284 3.532798 4.842548 2.193494 2.996816 1.106803 5.653881 2.187434 4.308813 5.525949 2.871390 5.946775 3.085200 3.053357 4.513810 4.086013 4.808309 2.487225 3.081230 3.989679 2.940395 0.000000 7.001693 3.680407 8.833441 3.166001 3.190033 2.211892 4.712337 4.419926 5.604306 1.106201 5.541232 2.784181 2.170936 3.108774 3.393371 6.801951 7.627221 7.622285 3.810916 2.321530 5.113648 5.136613 4.917446 4.348692 5.738210 0.000000 7.608562 4.497182 9.119890 3.990828 3.451184 2.197340 5.420822 4.748765 6.317507 1.105695 5.948372 3.480690 2.177962 4.478462 2.533262 7.018878 7.984742 7.568834 3.642669 2.782617 6.019821 5.520875 4.909819 4.972599 6.703570 1.768802 0.000000 7.057333 2.566826 8.814191 3.521820 3.888654 3.564343 4.613399 5.445250 5.962383 2.215689 6.151176 2.148689 1.103745 4.212708 4.410785 7.216175 7.749619 8.101761 3.869661 4.300318 4.836294 4.585409 5.971812 5.809969 6.405191 2.529879 2.525982 0.000000 6.111056 3.021351 7.547268 3.031128 2.861645 2.839993 3.929932 4.377119 5.122431 2.188633 5.019684 2.148801 1.110673 4.237588 3.340603 5.900759 6.539033 6.618616 2.427750 3.868073 4.492962 3.621420 4.729620 5.021376 5.802693 3.091541 2.525423 1.779297 0.000000 5.558824 3.431514 7.619792 2.223508 2.886778 2.847263 3.541274 3.590954 4.117047 2.849505 4.397564 2.744348 3.337392 1.103860 4.377816 5.762327 6.387905 6.846905 3.871532 2.508427 3.776099 4.387174 4.456124 3.176385 3.891918 2.292852 3.860538 3.941361 4.221141 0.000000 4.213170 4.084676 6.259756 2.222623 2.888424 3.545565 2.859269 2.856712 2.808804 4.147963 3.229482 3.479777 4.448181 1.103699 4.933109 4.546350 5.048158 5.744834 3.884432 3.180438 3.150684 3.892382 3.878139 2.289377 2.291692 3.902614 5.199162 5.243145 5.074061 1.779470 0.000000 4.687675 2.802276 6.970908 2.192774 3.553260 4.157228 2.771066 4.145978 3.467047 4.110470 4.347468 2.702865 3.943005 1.103803 5.680929 5.620511 5.820299 6.954385 4.339127 4.067183 2.509687 3.756550 5.204111 3.885196 3.109135 3.713146 5.193313 4.444387 4.743210 1.785088 1.788253 0.000000 6.421140 6.243328 7.193705 4.338567 2.801162 2.220577 5.279956 2.858763 5.319678 3.537721 4.153617 4.990055 4.436063 5.027801 1.104897 4.800377 6.175035 4.750702 2.873636 2.557555 6.300500 5.310007 2.173832 3.296004 5.822134 4.296445 3.625351 5.401117 4.194362 4.866565 5.063700 6.093979 0.000000 7.680168 6.221998 8.736594 4.793696 3.528284 2.198083 6.063784 4.132432 6.437755 2.812450 5.531422 5.000546 4.030168 5.300808 1.105227 6.376015 7.657864 6.487212 3.704085 2.486883 6.945223 6.145704 3.756602 4.352208 6.850993 3.479651 2.426738 4.745720 3.969451 4.801454 5.582612 6.298845 1.781149 0.000000 6.730422 5.461408 7.636853 4.177423 2.868326 2.200035 5.169517 3.707180 5.678748 2.789948 4.806194 4.271337 3.333331 5.175629 1.107358 5.484413 6.644491 5.615793 2.506142 3.094427 6.105030 4.963399 3.367464 4.353250 6.343031 3.818721 2.623404 4.161367 2.826641 4.990500 5.566179 6.102084 1.786167 1.785906 0.000000 4.543359 7.496133 4.145277 5.303885 4.176409 5.036546 5.130088 3.013063 4.257598 6.477192 2.808766 6.508878 6.749065 6.112260 4.743501 2.172013 3.534320 1.103188 3.995951 5.273560 6.165622 5.015880 2.332799 3.695560 4.880102 7.168229 6.987221 7.841504 6.346579 6.603938 5.680807 6.994859 3.867784 5.641741 4.923472 0.000000 4.198021 8.320263 3.124798 6.185355 5.396418 6.485991 5.620367 4.100411 4.412531 7.891173 3.298342 7.503873 8.023885 6.862761 6.423871 2.154448 2.924246 1.105726 5.280832 6.636430 6.498835 5.556006 3.763163 4.606193 4.899987 8.488434 8.528580 9.107325 7.675115 7.536301 6.271511 7.588571 5.589828 7.347050 6.616942 1.790615 0.000000 4.148866 7.702190 3.022932 5.839322 4.987531 6.119800 5.233024 4.105652 4.416297 7.372784 3.333724 6.902605 7.281326 6.873581 5.905767 2.157385 2.865038 1.105006 4.516529 6.559692 6.168915 4.834478 3.728223 4.956296 5.233554 8.140965 7.922006 8.319351 6.726445 7.545425 6.548796 7.588602 5.200455 6.903481 5.805357 1.795187 1.770552 0.000000 0.7236672 0.2903775 0.2337223 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= 215 215 215 215 217 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10188 LenP2D= 33805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.791053018391 -807.932826466019 -0.141773447629 -808.047698498564 -0.114872032545 -807.226946323237 0.820752175328 -808.131028631526 -0.904082308289 -808.199648745613 -0.068620114087 -808.209625719848 -0.009976974235 -808.209917648086 -0.000291928238 -808.209962856628 -0.000045208542 -808.209969138751 -0.000006282123 -808.209901042839 0.000068095912 -808.209901142669 -0.000000099830 -808.209901473093 -0.000000330424 -808.209901719539 -0.000000246446 -808.209901756991 -0.000000037452 -808.209901758554 -0.000000001563 -808.209901758674 -0.000000000120 -808.209901758731 -0.000000000057 -808.209901758695 0.000000000036 -808.209901759 19 8.050468179866e+02 -4.703593715850e+03 1.680255915772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04119287e+00 2.25689650e+00 9.43869937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006337867 -0.013535094 0.005571621 0.003992137 -0.073879062 -0.015502869 -0.070509866 -0.000387689 -0.032324682 -0.001399272 -0.000400297 -0.009575352 0.003731771 0.000291551 -0.000486287 0.000977764 0.004647548 0.005531123 0.003921365 -0.013818004 -0.000768550 -0.001113922 0.012617352 0.001145480 -0.006146248 0.002711640 -0.002779163 0.010484123 0.004031072 0.006034682 0.008433292 -0.012917475 0.011759352 -0.004613008 0.060329874 0.011438616 0.011994148 0.001240120 -0.007472379 0.002402284 -0.002228718 0.009070066 -0.000337858 0.004479718 0.002136763 -0.014820228 -0.010758048 -0.006496984 0.054474844 0.008065812 0.025604311 -0.007624307 0.015102316 -0.005873391 0.000751685 -0.000118242 0.005304891 -0.001991334 -0.000597053 -0.005290541 0.000531707 0.004403086 0.001459505 -0.001499822 0.004663533 0.001762673 -0.000749222 -0.003163540 0.000439942 0.002564659 -0.001315668 -0.000782009 0.005297361 0.003094767 -0.001046553 0.000472464 -0.001295896 -0.002352760 -0.001669619 0.000489073 0.000153078 -0.004184540 -0.001232395 0.000782229 -0.002312703 0.000845991 0.000766129 0.003818885 0.002150376 0.001886619 -0.004008276 0.002238191 0.004006903 -0.000078706 -0.003621028 -0.001363749 -0.004804462 0.003867968 0.000594421 0.004867520 0.003140579 0.001965855 0.000467731 -0.002586634 -0.006855205 0.002644354 0.003406714 -0.001162422 -0.000520560 0.002529526 0.002339320 0.000217993 -0.002491962 0.000379315 0.073879062 0.013908379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.185189026839 -808.223541543869 -0.038352517030 -808.222288666020 0.001252877849 -808.223724240974 -0.001435574954 -808.223804132108 -0.000079891134 -808.223806169969 -0.000002037861 -808.223848509617 -0.000042339648 -808.223848911751 -0.000000402134 -808.223848720383 0.000000191368 -808.223849065666 -0.000000345282 -808.223849075771 -0.000000010105 -808.223849076268 -0.000000000497 -808.223849076443 -0.000000000175 -808.223849076444 -0.000000000001 -808.223849076453 -0.000000000009 -808.223849076 15 8.041995699320e+02 -4.671803837457e+03 1.664845753587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796914 -18.765979 -18.752011 -10.018346 -9.996930 -9.973067 -9.941114 -9.938942 -9.934474 -9.930511 -9.927760 -9.926214 -9.918535 -9.917369 -9.914784 -9.908393 -9.906801 -9.903058 -0.995790 -0.962479 -0.933591 -0.802808 -0.765486 -0.741135 -0.711656 -0.689948 -0.678815 -0.643835 -0.624946 -0.609104 -0.586347 -0.554197 -0.528128 -0.510106 -0.505873 -0.466916 -0.459993 -0.444791 -0.438392 -0.426652 -0.418738 -0.404075 -0.398874 -0.389164 -0.386192 -0.382195 -0.374069 -0.370093 -0.366428 -0.359782 -0.358367 -0.352656 -0.348278 -0.342943 -0.332200 -0.331014 -0.327391 -0.322760 -0.309607 -0.304412 -0.296505 -0.285655 -0.278560 -0.249171 -0.235735 -0.221147 -0.206464 -0.080023 -0.076138 0.020928 0.039217 0.057450 0.063266 0.068268 0.073810 0.087409 0.089968 0.092242 0.099862 0.107804 0.110766 0.112952 0.122867 0.128776 0.130449 0.133153 0.143741 0.147088 0.148738 0.155279 0.160806 0.162885 0.168185 0.176493 0.178191 0.180933 0.184336 0.192197 0.199150 0.205660 0.209224 0.224388 0.229981 0.232242 0.236882 0.242011 0.247491 0.257871 0.258984 0.265574 0.281607 0.284704 0.289377 0.297908 0.304036 0.308461 0.314967 0.323436 0.333264 0.341723 0.350657 0.353134 0.370315 0.372254 0.377834 0.390041 0.398922 0.405310 0.411349 0.421174 0.425693 0.442050 0.449459 0.456661 0.471351 0.481384 0.491260 0.494749 0.498747 0.505012 0.516117 0.532970 0.535354 0.543198 0.549465 0.567114 0.575551 0.601071 0.614992 0.634054 0.658562 0.682737 0.706617 0.737628 0.753010 0.772834 0.775676 0.801733 0.818194 0.828934 0.851252 0.860042 0.864999 0.875080 0.894228 0.898879 0.908237 0.920574 0.926664 0.933529 0.953096 0.985039 0.995701 1.006500 1.040459 1.049234 1.052720 1.068578 1.078963 1.088140 1.112434 1.120122 1.131174 1.152702 1.156110 1.172694 1.193020 1.203547 1.233020 1.239635 1.248683 1.292224 1.298354 1.302343 1.350947 1.393223 1.432508 1.454761 1.581265 1.687328 1.719103 1.796560 22.344075 22.444719 22.501082 22.531847 22.574095 22.592920 22.612932 22.616268 22.636294 22.651654 22.659489 22.679627 22.695833 22.722922 22.782130 41.530181 41.554225 41.566309 29.115755 29.116523 29.117009 15.956167 15.955302 15.957096 15.957941 15.953062 15.953705 15.957872 15.955529 15.959067 15.955458 15.957570 15.955905 15.955768 15.955983 15.956512 2.429934 2.628214 2.706595 1.402380 1.573147 1.417537 1.487777 1.581321 1.470766 1.412659 1.442814 1.468290 1.548884 1.530350 1.350388 1.467273 1.589952 1.295897 1.125985 1.206332 1.212743 1.247126 1.204583 1.337813 1.287103 1.475766 1.182048 1.103352 1.244794 1.605593 1.546534 1.120534 1.415421 1.561847 1.426886 1.351887 1.439016 1.446170 1.325444 1.514752 1.521804 1.870364 1.397012 1.431101 1.540198 2.140811 1.657579 2.403396 2.259389 1.962932 1.951052 1.976926 1.716918 1.053020 1.152643 1.574186 1.138852 1.181738 1.220820 1.048550 1.221672 1.096318 1.281039 1.394588 1.281602 1.370428 1.470870 1.363013 1.118145 1.413808 1.077544 1.245075 1.305840 1.410107 1.480347 1.247951 1.367761 1.407010 1.546771 1.562116 1.584694 1.260257 1.762732 1.715627 1.407433 1.370698 1.441160 1.359777 1.412861 1.800976 1.702134 1.293453 1.427779 1.687749 1.294316 1.567161 1.600730 1.837430 1.866733 1.844865 2.007879 2.066619 2.036494 1.847023 2.142298 2.034712 2.257479 1.968990 1.954396 1.944477 2.038427 2.459465 2.263958 2.161852 2.252823 2.199231 2.260524 2.393452 2.370542 1.852887 2.149196 2.852439 2.535005 1.952934 1.851665 1.954142 2.047064 1.955741 2.401694 2.010008 2.182957 2.209426 2.224449 1.996597 2.189285 2.330722 2.123130 2.095289 2.500561 2.510932 2.629628 2.682079 2.698706 2.609526 2.599356 2.862738 2.818636 2.980077 2.934120 2.921635 2.886639 2.792844 2.918010 2.970724 2.946375 2.970690 2.770433 2.630332 3.012838 2.641526 2.908129 2.673287 2.681515 2.861353 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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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13248 0.85916 0.95781 0.91248 1.02510 1.15212 1.21299 0.22477 0.35515 0.40064 1.13254 0.85912 0.97800 0.86198 1.22818 1.07540 1.06263 0.40299 0.21709 0.37107 1.13254 0.85913 0.98008 0.84378 1.04679 1.29913 1.02763 0.23540 0.43898 0.34625 1.17436 0.81386 0.71668 0.58804 0.85759 0.86342 0.85602 -0.00532 -0.04868 -0.05897 1.17436 0.81397 0.71785 0.62620 0.85175 0.85351 0.89647 0.01925 -0.00874 0.12896 1.17434 0.81409 0.72109 0.58062 0.84586 0.85580 0.90362 0.01676 0.02306 0.11974 1.17429 0.81409 0.72378 0.66364 0.83278 0.92481 0.90742 0.06562 0.22017 0.21830 1.17422 0.81405 0.71721 0.70716 0.86252 0.91375 0.91175 0.14476 0.21354 0.22434 1.17440 0.81391 0.73939 0.61876 0.76782 0.88041 0.91837 0.01723 0.07053 0.21463 1.17429 0.81419 0.72062 0.65643 0.88131 0.88259 0.89124 0.15319 0.12826 0.17765 1.17442 0.81380 0.75421 0.40802 0.90474 0.89062 0.77235 -0.07572 -0.11133 0.10008 1.17471 0.81369 0.79400 0.37314 0.83898 0.86558 0.72256 0.09232 0.03531 0.15157 1.17425 0.81413 0.72434 0.66042 0.90461 0.88952 0.89111 0.19075 0.12614 0.14416 1.17422 0.81423 0.72013 0.74304 0.92359 0.93569 0.85273 0.23763 0.25244 0.14190 1.17426 0.81426 0.72492 0.71117 0.92149 0.87876 0.90254 0.25149 0.16963 0.21452 1.17437 0.81387 0.74629 0.48781 0.89171 0.88975 0.80991 0.02493 -0.01570 0.18565 1.17465 0.81386 0.80125 0.27973 0.84356 0.84035 0.75859 0.07632 0.16687 0.14511 1.17417 0.81432 0.72334 0.71587 0.92959 0.87615 0.93339 0.21503 0.17111 0.22371 0.51498 0.26694 0.51820 0.26514 0.50995 0.21669 0.51028 0.24840 0.51369 0.25491 0.50959 0.25574 0.51286 0.22472 0.51641 0.25624 0.51382 0.26305 0.50813 0.23725 0.50583 0.27367 0.51304 0.25496 0.51373 0.26047 0.50825 0.23614 0.51328 0.26757 0.51092 0.26426 0.51012 0.27399 0.51064 0.27443 0.50493 0.24236 0.50569 0.24171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.232710 -0.188994 -0.209706 0.243007 -0.073578 -0.054968 -0.544896 -0.683297 -0.215456 -0.479778 0.368826 0.138140 -0.519412 -0.795597 -0.763032 -0.008585 0.099720 -0.776683 0.218076 0.216655 0.273363 0.241317 0.231400 0.234674 0.262423 0.227351 0.223132 0.254619 0.220494 0.231994 0.225801 0.255602 0.219145 0.224821 0.215892 0.214934 0.252703 0.252603 0.00000 2.10302993e+00 2.32326898e+00 8.47606063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3454 5.9052 2.1544 8.2514 -131.1465 -115.9343 -104.2299 -2.3864 -4.1308 -5.0414 -14.0430 1.1693 12.8737 -2.3864 -4.1308 -5.0414 121.7707 16.4230 -5.6642 -28.1128 60.0438 25.3392 -2.6671 -8.7094 9.5248 -1.0963 -4739.3474 -1690.1197 -502.0070 -121.1979 -158.4358 44.9628 -5.4179 -20.6185 16.7683 -1039.6760 -788.4865 -359.5237 -33.7357 20.4778 0.5588 0 -808.2238491 4.457E-9 9.593E-5 -10.4406086,0.869355,9.5712536,-1.7742329,-3.0711297,-3.7481858 C01 [X(C15H20O3)] 2.1030299 2.323269 0.8476061 @ -0.000055368 0.000102174 -0.000037309 -0.000026111 0.000114471 0.000017946 0.000093388 0.000047390 0.000020023 -0.000122173 0.000078537 -0.000059030 -0.000027785 0.000056612 -0.000041457 -0.000005904 0.000027358 0.000009178 0.000132308 0.000069080 0.000053177 -0.000023985 -0.000037172 0.000067400 -0.000005073 -0.000100626 0.000078817 0.000025682 0.000065656 0.000057914 0.000004423 0.000202786 -0.000047309 0.000144676 -0.000262305 -0.000070332 -0.000046419 -0.000004314 -0.000123225 -0.000049920 0.000021790 0.000040254 0.000023394 -0.000066267 0.000038281 0.000202976 0.000400487 0.000049586 -0.000349781 -0.000297581 -0.000063892 0.000185778 -0.000316010 0.000286690 -0.000031925 -0.000007123 0.000016704 -0.000012022 -0.000009447 -0.000017313 0.000012583 0.000000036 -0.000008209 -0.000009260 -0.000003728 -0.000012865 0.000094302 -0.000066403 0.000000265 0.000014462 -0.000034728 0.000046515 0.000030193 0.000039266 -0.000043955 0.000020707 0.000004160 -0.000022604 -0.000011906 0.000008426 0.000003593 0.000008511 0.000005725 0.000010565 0.000046343 0.000027601 0.000037425 0.000017971 -0.000008126 0.000009783 -0.000069015 0.000035469 0.000032392 -0.000006542 -0.000044090 -0.000016349 -0.000028378 0.000025514 0.000003257 0.000030194 0.000028861 0.000012055 0.000000999 -0.000002577 -0.000040940 0.000024927 -0.000100623 -0.000048296 -0.000094116 -0.000005781 -0.000172117 -0.000138137 0.000005503 -0.000066620 228.1586999999999 AuxInfo=1/0/N:15,18,14,10,13,8,7,6,16,11,5,9,12,17,4,2,3,1/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:38OO1O1CCCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s7;s6;s8s9;s2s4;s10s12;s4;s6;s11;s1s3s16;s16;s5;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000183922 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,14,10,13,8,7,6,16,11,5,9,12,17,4,2,3,1/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:38OO1O1CCCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s7;s6;s8s9;s2s4;s10s12;s4;s6;s11;s1s3s16;s16;s5;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27524.inp" -scrdir="/scratch/" chk=000183922-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183922 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000404 0.000103 0.060300 0.011965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.495050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.5346299192 220 512 220 67 67 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:15,18,14,10,13,8,7,6,16,11,5,9,12,17,4,2,3,1/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:38OO1O1CCCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s7;s6;s8s9;s2s4;s10s12;s4;s6;s11;s1s3s16;s16;s5;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275975 0.000000 2.346807 7.321541 0.000000 3.872459 2.453608 5.840439 0.000000 4.285121 3.724826 5.776174 1.567649 0.000000 5.826898 4.300374 7.269183 2.623305 1.563209 0.000000 2.501071 2.876005 4.588907 1.565510 2.567795 3.985996 0.000000 3.794157 5.000793 4.989586 2.585357 1.565325 2.587286 3.020744 0.000000 1.484784 4.370416 3.550501 2.555425 2.997978 4.483085 1.539910 2.588193 0.000000 6.642317 3.622504 8.291645 2.926014 2.590877 1.566550 4.404835 3.962914 5.316528 0.000000 2.384329 5.147470 3.536951 2.928315 2.508978 3.902749 2.516372 1.501793 1.516385 5.085424 0.000000 5.006232 1.259127 6.942678 1.553042 2.551748 3.055249 2.515765 3.947936 3.895967 2.530938 4.344193 0.000000 6.176906 2.441048 7.875442 2.615713 2.795594 2.595802 3.791458 4.357492 5.034524 1.549136 5.096526 1.523333 0.000000 4.511180 3.071754 6.648615 1.562293 2.608381 3.160962 2.566867 3.166199 3.107020 3.387887 3.631573 2.489690 3.503863 0.000000 6.632548 5.551459 7.660356 3.953110 2.564183 1.549165 5.096165 3.193980 5.443262 2.554663 4.517355 4.301956 3.520637 4.669052 0.000000 2.375215 6.202955 2.481397 4.168936 3.657147 5.017034 3.471727 2.616047 2.361219 6.241247 1.366228 5.466555 6.164024 4.974818 5.336941 0.000000 1.435456 6.304291 1.244342 4.653187 4.593511 6.093571 3.490391 3.807272 2.361503 7.124582 2.326484 5.841544 6.783483 5.434843 6.589384 1.495262 0.000000 3.794368 7.432105 3.070549 5.349707 4.484418 5.599429 4.851767 3.346760 3.843671 6.954956 2.609043 6.580117 7.024594 6.195290 5.512474 1.502931 2.603277 0.000000 4.303780 3.847108 5.519354 2.160293 1.112650 2.170581 2.730588 2.159962 3.290215 2.970163 2.729763 2.739591 2.794068 3.530539 2.640960 3.563085 4.446105 4.252097 0.000000 6.113154 4.857376 7.620800 3.026838 2.176833 1.109718 4.416527 2.686991 4.687330 2.183436 4.107224 3.686033 3.427491 3.019083 2.164700 5.294327 6.411543 5.880529 3.059076 0.000000 2.841463 2.610070 5.079285 2.197616 3.525531 4.805500 1.102712 4.030734 2.192908 4.975205 3.478806 2.741610 4.211029 2.763875 6.034285 4.365183 4.095007 5.806624 3.737088 5.168471 0.000000 2.650109 3.060603 4.346729 2.202001 2.818095 4.252974 1.107210 3.396559 2.158506 4.622112 2.802779 2.725947 3.783544 3.524722 5.120841 3.440572 3.386357 4.684743 2.518663 4.903146 1.780445 0.000000 4.525473 5.874907 5.272248 3.542127 2.206022 2.814992 3.992995 1.103964 3.518974 4.331459 2.154935 4.746568 4.875273 4.184379 2.849332 2.797493 4.210817 2.993442 2.487969 2.944216 5.048739 4.173082 0.000000 4.258632 5.319750 5.611232 2.886834 2.190275 2.809379 3.496913 1.109561 2.948563 4.151413 2.159554 4.311102 4.778752 2.876916 3.609680 3.317237 4.417507 4.057531 3.077921 2.454672 4.343900 4.132978 1.775591 0.000000 2.083427 4.700196 4.168242 2.914284 3.532798 4.842548 2.193495 2.996817 1.106803 5.653881 2.187434 4.308813 5.525949 2.871390 5.946774 3.085200 3.053357 4.513810 4.086013 4.808308 2.487225 3.081230 3.989679 2.940394 0.000000 7.001693 3.680407 8.833442 3.166001 3.190032 2.211893 4.712337 4.419925 5.604306 1.106201 5.541232 2.784182 2.170936 3.108775 3.393371 6.801951 7.627221 7.622285 3.810915 2.321530 5.113648 5.136613 4.917446 4.348691 5.738210 0.000000 7.608562 4.497181 9.119890 3.990829 3.451184 2.197341 5.420823 4.748765 6.317508 1.105695 5.948372 3.480691 2.177962 4.478462 2.533263 7.018879 7.984742 7.568834 3.642669 2.782617 6.019821 5.520875 4.909819 4.972599 6.703570 1.768802 0.000000 7.057334 2.566826 8.814191 3.521821 3.888653 3.564344 4.613399 5.445250 5.962382 2.215689 6.151176 2.148689 1.103745 4.212709 4.410785 7.216174 7.749620 8.101761 3.869660 4.300318 4.836294 4.585408 5.971811 5.809968 6.405191 2.529879 2.525982 0.000000 6.111057 3.021351 7.547268 3.031129 2.861645 2.839994 3.929932 4.377119 5.122431 2.188634 5.019684 2.148801 1.110673 4.237589 3.340604 5.900759 6.539033 6.618616 2.427750 3.868074 4.492961 3.621420 4.729620 5.021375 5.802693 3.091542 2.525424 1.779297 0.000000 5.558824 3.431513 7.619792 2.223508 2.886778 2.847263 3.541274 3.590954 4.117047 2.849505 4.397565 2.744348 3.337392 1.103861 4.377817 5.762328 6.387906 6.846906 3.871531 2.508427 3.776099 4.387173 4.456124 3.176385 3.891918 2.292852 3.860538 3.941361 4.221141 0.000000 4.213169 4.084676 6.259756 2.222623 2.888423 3.545564 2.859269 2.856712 2.808804 4.147963 3.229482 3.479778 4.448181 1.103699 4.933109 4.546349 5.048157 5.744834 3.884431 3.180437 3.150684 3.892382 3.878138 2.289376 2.291692 3.902614 5.199162 5.243146 5.074061 1.779470 0.000000 4.687675 2.802276 6.970908 2.192774 3.553259 4.157229 2.771066 4.145978 3.467047 4.110470 4.347468 2.702866 3.943006 1.103803 5.680929 5.620510 5.820299 6.954385 4.339127 4.067182 2.509687 3.756549 5.204110 3.885195 3.109135 3.713147 5.193313 4.444388 4.743211 1.785088 1.788253 0.000000 6.421141 6.243328 7.193706 4.338567 2.801163 2.220577 5.279957 2.858763 5.319678 3.537721 4.153617 4.990055 4.436063 5.027802 1.104897 4.800377 6.175036 4.750702 2.873636 2.557556 6.300500 5.310008 2.173832 3.296004 5.822135 4.296445 3.625352 5.401117 4.194361 4.866566 5.063700 6.093980 0.000000 7.680169 6.221998 8.736595 4.793696 3.528284 2.198083 6.063784 4.132432 6.437755 2.812450 5.531423 5.000546 4.030168 5.300809 1.105227 6.376015 7.657864 6.487213 3.704085 2.486883 6.945223 6.145704 3.756602 4.352208 6.850993 3.479651 2.426738 4.745720 3.969451 4.801454 5.582612 6.298845 1.781149 0.000000 6.730422 5.461408 7.636854 4.177423 2.868326 2.200035 5.169517 3.707180 5.678748 2.789948 4.806194 4.271337 3.333330 5.175629 1.107359 5.484414 6.644491 5.615794 2.506142 3.094427 6.105029 4.963399 3.367465 4.353250 6.343031 3.818720 2.623404 4.161366 2.826641 4.990500 5.566179 6.102084 1.786167 1.785907 0.000000 4.543359 7.496132 4.145277 5.303885 4.176409 5.036546 5.130088 3.013063 4.257597 6.477193 2.808766 6.508878 6.749065 6.112260 4.743501 2.172012 3.534320 1.103188 3.995951 5.273560 6.165622 5.015881 2.332799 3.695560 4.880102 7.168229 6.987222 7.841503 6.346579 6.603938 5.680807 6.994858 3.867784 5.641742 4.923473 0.000000 4.198022 8.320263 3.124799 6.185356 5.396419 6.485991 5.620368 4.100411 4.412531 7.891174 3.298342 7.503874 8.023885 6.862762 6.423871 2.154448 2.924246 1.105727 5.280833 6.636431 6.498835 5.556007 3.763163 4.606194 4.899987 8.488434 8.528581 9.107325 7.675116 7.536302 6.271511 7.588572 5.589829 7.347051 6.616942 1.790616 0.000000 4.148866 7.702190 3.022932 5.839321 4.987531 6.119799 5.233024 4.105652 4.416297 7.372784 3.333723 6.902605 7.281326 6.873580 5.905766 2.157385 2.865038 1.105005 4.516528 6.559691 6.168915 4.834479 3.728223 4.956296 5.233553 8.140965 7.922006 8.319350 6.726445 7.545425 6.548796 7.588602 5.200455 6.903481 5.805357 1.795186 1.770552 0.000000 C15H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:15,18,14,10,13,8,7,6,16,11,5,9,12,17,4,2,3,1/CRV:9.3,10.3,13.3,14.3,16.1,17.1/rA:38OO1O1CCCCCCCC3C3CCCC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s5;s1s7;s6;s8s9;s2s4;s10s12;s4;s6;s11;s1s3s16;s16;s5;s6;s7;s7;s8;s8;s9;s10;s10;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7236672 0.2903775 0.2337223 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= 11026 NPrTT= 55716 LenC2= 10188 LenP2D= 33805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.814666184458 -807.941678568897 -0.127012384439 -807.999246357625 -0.057567788728 -807.442485967740 0.556760389885 -808.183256237259 -0.740770269519 -808.214787227918 -0.031530990659 -808.223226165901 -0.008438937984 -808.223607763747 -0.000381597846 -808.223653550935 -0.000045787187 -808.223662392079 -0.000008841144 -808.223836798865 -0.000174406786 -808.223837189653 -0.000000390788 -808.223837004649 0.000000185004 -808.223837411338 -0.000000406689 -808.223837442144 -0.000000030806 -808.223837443192 -0.000000001048 -808.223837443376 -0.000000000184 -808.223837443393 -0.000000000017 -808.223837443396 -0.000000000003 -808.223837443 19 8.041996340913e+02 -4.671803900265e+03 1.664845798811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908126. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.08D+02 9.63D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.41D+02 2.47D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.64D-01 8.32D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.70D-04 2.42D-03. 66 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.77D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.65D-12 8.13D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.47D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.633 -4.745 159.367 10.787 -1.813 124.243 347.338 -14.710 276.198 46.184 -2.064 231.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3191.800S 2017-10-14T19:24:47.000+02:00 -18.79691 -18.76598 -18.75201 -10.01834 -9.99693 -9.97307 -9.94111 -9.93894 -9.93447 -9.93051 -9.92776 -9.92622 -9.91853 -9.91737 -9.91479 -9.90839 -9.90680 -9.90306 -0.99579 -0.96248 -0.93359 -0.80281 -0.76548 -0.74114 -0.71165 -0.68995 -0.67881 -0.64383 -0.62495 -0.60910 -0.58635 -0.55420 -0.52813 -0.51011 -0.50587 -0.46691 -0.45999 -0.44479 -0.43839 -0.42665 -0.41874 -0.40407 -0.39887 -0.38916 -0.38619 -0.38219 -0.37407 -0.37009 -0.36643 -0.35978 -0.35837 -0.35266 -0.34828 -0.34294 -0.33220 -0.33102 -0.32739 -0.32276 -0.30961 -0.30441 -0.29651 -0.28566 -0.27856 -0.24917 -0.23573 -0.22115 -0.20646 -0.08002 -0.07614 0.02093 0.03921 0.05745 0.06326 0.06827 0.07381 0.08741 0.08997 0.09224 0.09987 0.10780 0.11077 0.11295 0.12287 0.12877 0.13045 0.13315 0.14374 0.14709 0.14874 0.15528 0.16080 0.16289 0.16819 0.17649 0.17819 0.18093 0.18434 0.19220 0.19915 0.20566 0.20922 0.22439 0.22997 0.23224 0.23689 0.24201 0.24750 0.25787 0.25898 0.26557 0.28161 0.28470 0.28938 0.29791 0.30404 0.30846 0.31497 0.32344 0.33327 0.34172 0.35066 0.35313 0.37031 0.37226 0.37783 0.39005 0.39892 0.40532 0.41135 0.42117 0.42569 0.44205 0.44946 0.45667 0.47136 0.48138 0.49127 0.49475 0.49874 0.50501 0.51612 0.53297 0.53534 0.54319 0.54948 0.56712 0.57555 0.60107 0.61500 0.63405 0.65856 0.68275 0.70662 0.73762 0.75301 0.77284 0.77568 0.80173 0.81820 0.82893 0.85125 0.86005 0.86501 0.87509 0.89423 0.89888 0.90824 0.92058 0.92666 0.93353 0.95310 0.98504 0.99570 1.00650 1.04046 1.04924 1.05273 1.06858 1.07897 1.08814 1.11243 1.12012 1.13118 1.15270 1.15611 1.17270 1.19302 1.20355 1.23303 1.23963 1.24869 1.29222 1.29835 1.30235 1.35095 1.39321 1.43251 1.45476 1.58126 1.68734 1.71910 1.79656 22.34408 22.44472 22.50109 22.53185 22.57410 22.59292 22.61293 22.61627 22.63629 22.65165 22.65949 22.67963 22.69583 22.72292 22.78213 41.53018 41.55422 41.56631 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.232734 -0.188980 -0.209705 0.243221 -0.073564 -0.055154 -0.545038 -0.683319 -0.215409 -0.479708 0.368817 0.138084 -0.519451 -0.795643 -0.762950 -0.008611 0.099736 -0.776689 0.218070 0.216675 0.273379 0.241349 0.231409 0.234695 0.262444 0.227334 0.223142 0.254623 0.220506 0.231985 0.225812 0.255604 0.219137 0.224812 0.215885 0.214937 0.252698 0.252602 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 C C C C C C C C C C C C C C C -0.232734 -0.188980 -0.209705 0.243221 0.144506 0.161521 -0.030311 -0.217216 0.047036 -0.029231 0.368817 0.138084 -0.044322 -0.082242 -0.103117 -0.008611 0.099736 -0.056452 0.00000 2.11458127e+00 2.29244504e+00 9.01022713e-01 2.06633180e+02 -4.74461909e+00 1.59366926e+02 1.07872630e+01 -1.81250999e+00 1.24243261e+02 -11.5295 -3.5348 -0.0010 -0.0009 -0.0009 10.6535 52.4928 55.9377 60.1888 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.3156 55.9213 59.6021 79.0394 112.7892 142.5973 161.9625 191.7983 198.3858 208.2698 228.4622 244.4604 262.8039 285.3726 294.1721 307.5299 318.2886 356.1440 394.3784 401.9295 426.0878 446.5061 501.5798 521.4137 537.6838 569.3652 577.7712 634.4132 667.4430 682.8799 698.3004 709.5491 728.9584 796.6677 810.7807 842.2778 861.0147 895.6000 920.5520 942.2263 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