Gaussian 09 GINC-KIMIK2070 CBGUSER 000278212 EM64L-G09RevD.01 25-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:18,13,14,16,11,15,9,8,12,7,10,17,5,6,4,3,1,2/CRV:1.3,9.3,12.3,15.1/rA:38OOOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;;s5;s6s7;s1s7s8;s5;s6;s5;s11;s7;s12s14;s1s4s15;s12;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11719.inp" -scrdir="/scratch/" chk=000278212.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 000278212 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 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 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 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 2 3 4 5 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 10 17 3 6 38 17 6 8 11 13 9 12 9 10 15 19 10 20 21 22 23 24 14 25 26 16 18 27 28 29 16 30 31 17 32 33 34 35 36 37 1.4786 1.3892 1.4132 1.4745 1.0043 1.2005 1.5712 1.5454 1.5502 1.5336 1.5316 1.5245 1.5341 1.5516 1.5426 1.1157 1.5185 1.1124 1.1118 1.1087 1.1113 1.1157 1.5318 1.1056 1.1094 1.5075 1.3331 1.095 1.0962 1.1 1.5353 1.1077 1.1066 1.5135 1.105 1.1067 1.1069 1.1108 1.0786 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 2 6 6 6 8 8 11 2 2 2 5 5 9 9 9 9 10 10 15 5 5 5 10 10 20 6 6 6 7 7 22 1 1 1 7 7 8 5 5 5 14 14 25 6 6 16 5 5 5 27 27 28 11 11 11 16 16 30 7 7 7 17 17 32 12 12 12 14 14 34 1 1 4 12 12 36 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 6 38 8 11 13 11 13 13 5 9 12 9 12 12 10 15 19 15 19 19 10 20 21 20 21 21 7 22 23 22 23 23 7 8 24 8 24 24 14 25 26 25 26 26 16 18 18 27 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 14 34 35 34 35 35 4 15 15 36 37 37 110.0527 108.9803 100.6419 108.8356 109.1118 109.8593 108.3683 110.0502 110.5755 101.5536 109.7732 107.7451 111.7468 111.1481 114.0579 115.0746 110.6 108.1401 102.4052 108.852 111.7484 115.888 108.9613 109.1403 107.7135 108.4037 106.3145 113.2216 108.9214 108.8587 110.6907 108.3831 106.5319 105.3702 107.9476 103.5799 118.7699 110.1922 109.7847 112.2942 109.7689 109.2649 109.9595 109.2491 106.1104 113.5721 124.6093 121.8186 112.3131 111.2346 111.4283 107.3813 108.0783 106.1089 110.995 110.228 109.8544 109.8467 109.8114 105.9835 104.6179 113.4418 112.0974 111.268 110.272 105.2631 110.7637 111.3586 108.9803 109.9397 109.6916 105.9829 119.3132 109.8635 130.8229 124.8072 123.0949 112.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 17 17 17 10 10 6 3 3 3 8 8 8 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 11 11 11 2 2 2 5 5 5 12 12 12 2 2 5 5 9 9 10 10 10 15 15 15 19 19 19 9 9 9 15 15 15 19 19 19 9 9 9 10 10 10 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 25 25 25 26 26 26 6 6 6 18 18 18 6 6 16 16 11 11 11 30 30 30 31 31 31 7 7 32 32 33 33 1 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 17 17 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 7 8 24 4 15 38 5 9 12 2 9 12 2 9 12 2 9 12 10 20 21 10 20 21 10 20 21 14 25 26 14 25 26 14 25 26 27 28 29 27 28 29 27 28 29 7 22 23 7 22 23 7 22 23 16 18 16 18 16 18 6 22 23 6 22 23 6 22 23 1 8 24 1 8 24 1 8 24 17 32 33 17 32 33 17 32 33 1 7 24 1 7 24 1 7 24 16 30 31 16 30 31 16 30 31 14 34 35 14 34 35 36 37 36 37 12 34 35 12 34 35 12 34 35 1 4 1 4 1 4 -19.025 -146.8836 96.7393 -177.7209 2.4731 -98.3875 -169.2918 -50.9094 73.8326 57.0201 -59.9353 171.3902 -61.0518 -178.0072 53.3183 177.5745 60.6191 -68.0554 47.6953 -73.9285 170.372 166.2355 44.6117 -71.0877 -72.7414 165.6348 49.9353 -55.2893 -177.9322 66.0931 -173.6544 63.7028 -52.2719 65.648 -56.9948 -172.9695 45.6633 166.0542 -75.7635 165.4807 -74.1285 44.0538 -74.8289 45.562 163.7443 -54.9116 -178.5195 65.6981 56.9609 -66.647 177.5706 -175.9212 60.4709 -55.3115 55.4268 -124.5278 -55.0156 125.0298 177.5575 -2.3971 -39.4852 83.1459 -160.3643 -154.9051 -32.2739 84.2159 82.4323 -154.9365 -38.4468 -93.0515 27.9803 155.8142 26.9918 148.0236 -84.1425 145.4162 -93.552 34.2819 97.8526 -23.5924 -142.6525 -25.2573 -146.7023 94.2375 -141.6137 96.9414 -22.1188 86.4258 -33.2899 -161.3141 -151.2874 88.9969 -39.0273 -36.6384 -156.3541 75.6217 56.8764 -65.0588 178.5138 179.4115 57.4763 -58.951 -64.5151 173.5497 57.1223 55.3599 178.0356 -65.4029 -124.684 -2.0084 114.5532 0.274 -179.4867 -179.677 0.5623 -55.2217 -178.7181 65.1182 66.9356 -56.5608 -172.7244 -176.8843 59.6193 -56.5444 15.1344 -164.642 138.0015 -41.7749 -105.5807 74.6429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10373 LenP2D= 34751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.42D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00351 0.00467 0.00537 0.00602 0.00708 0.00785 0.01095 0.01106 0.01397 0.01843 0.02112 0.02366 0.02684 0.02974 0.02999 0.03068 0.03404 0.03568 0.03872 0.04076 0.04181 0.04347 0.04744 0.04798 0.04846 0.04939 0.05057 0.05095 0.05255 0.05577 0.05689 0.05750 0.05958 0.06141 0.06397 0.06420 0.07384 0.07610 0.08019 0.08212 0.08291 0.08429 0.08659 0.08920 0.09106 0.09253 0.09600 0.09772 0.10160 0.11945 0.11999 0.13126 0.13835 0.15049 0.15760 0.15978 0.15994 0.16002 0.16036 0.16471 0.17591 0.17941 0.20076 0.20356 0.22089 0.24842 0.25148 0.25792 0.26367 0.26544 0.27017 0.27595 0.28113 0.28303 0.28370 0.28784 0.29339 0.29714 0.30165 0.30535 0.30986 0.31966 0.32088 0.32326 0.32416 0.32488 0.32529 0.32686 0.32732 0.32864 0.32899 0.32934 0.32965 0.33082 0.33150 0.33661 0.33900 0.34143 0.34366 0.35922 0.36246 0.36537 0.38315 0.44988 0.46961 0.59175 0.99850 RFO step: Lambda=-3.27794905D-07. 1 2 3 0.00109216 0.00000190 0.00000000 0.00000193 0.00000028 0.00000028 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 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 D125 D126 D127 D128 D129 D130 2.86404 2.67509 2.87552 2.88050 1.89395 2.34597 2.99093 2.94183 2.94904 2.94204 2.90697 2.89372 2.92372 2.93227 2.92183 2.08317 2.89485 2.09036 2.09212 2.09015 2.08597 2.09394 2.91792 2.09389 2.09227 2.88216 2.56761 2.08562 2.09001 2.08092 2.93490 2.09074 2.09125 2.90301 2.08221 2.09243 2.08870 2.09752 2.06885 2.07239 1.89838 1.89875 1.77407 1.90840 1.90879 1.91526 1.90023 1.92146 1.90956 1.78099 1.89307 1.86723 1.94103 1.94073 2.02253 1.96911 1.94196 1.89873 1.77324 1.91284 1.96667 2.03085 1.89827 1.90534 1.85864 1.89579 1.86822 1.95919 1.89960 1.91026 1.92912 1.88664 1.87721 1.81213 1.93396 1.83624 2.04301 1.91964 1.90648 1.96723 1.89240 1.90721 1.92194 1.90274 1.86976 1.99776 2.15518 2.13019 1.95876 1.90091 1.95596 1.88404 1.89509 1.86546 1.93499 1.92516 1.91629 1.91142 1.90950 1.86513 1.81465 1.99984 1.95368 1.92385 1.89125 1.87803 1.95225 1.91935 1.90807 1.93142 1.87745 1.87300 2.13008 1.89883 2.25426 2.14140 2.11123 2.03041 -0.44034 -2.64797 1.57683 -3.07100 0.07431 -1.49047 -3.00736 -0.95710 1.23635 1.02318 -0.99233 3.00886 -1.05606 -3.07156 0.92963 3.13234 1.11684 -1.16515 0.80199 -1.29580 2.95457 2.88651 0.78872 -1.24409 -1.30340 2.88200 0.84918 -0.97795 -3.11032 1.14046 -3.06223 1.08859 -0.94382 1.12032 -1.01204 -3.04445 0.82672 2.91181 -1.31109 2.92798 -1.27012 0.79017 -1.26759 0.81750 2.87778 -0.89366 -3.03487 1.20122 1.05137 -1.08984 -3.13693 -2.99305 1.14892 -0.89817 1.00333 -2.12719 -0.92764 2.22503 3.11664 -0.01389 -0.86348 1.26096 -2.97204 -2.84346 -0.71902 1.33116 1.26303 -2.89571 -0.84553 -1.46695 0.67013 2.85887 0.61373 2.75081 -1.34363 2.69770 -1.44840 0.74034 1.53178 -0.56915 -2.71368 -0.56814 -2.66906 1.46959 -2.61344 1.56883 -0.57571 1.40641 -0.66640 -2.86169 -2.75786 1.45252 -0.74278 -0.75111 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-0.00031 -0.00057 -0.00097 -0.00022 0.00095 0.00003 0.00120 -0.00032 0.00086 -0.00013 0.00032 0.00021 -0.00015 0.00030 0.00019 -0.00012 0.00033 0.00022 0.00030 0.00035 0.00017 0.00048 0.00054 0.00036 0.00018 0.00023 0.00005 -0.00064 -0.00067 -0.00104 -0.00081 -0.00084 -0.00121 -0.00053 -0.00056 -0.00093 -0.00021 -0.00015 -0.00010 -0.00034 -0.00028 -0.00023 -0.00041 -0.00035 -0.00030 0.00015 0.00019 0.00015 -0.00001 0.00004 -0.00001 0.00020 0.00025 0.00020 -0.00056 -0.00041 -0.00057 -0.00171 -0.00156 -0.00172 -0.00102 -0.00063 0.00024 0.00063 0.00047 0.00039 0.00036 0.00036 0.00028 0.00025 0.00040 0.00032 0.00029 0.00087 0.00039 0.00097 0.00048 0.00106 0.00057 2.86408 2.67543 2.87484 2.88091 1.89394 2.34608 2.99065 2.94180 2.94900 2.94198 2.90701 2.89381 2.92366 2.93205 2.92185 2.08318 2.89488 2.09039 2.09211 2.09008 2.08598 2.09383 2.91791 2.09388 2.09229 2.88230 2.56759 2.08572 2.09004 2.08088 2.93470 2.09076 2.09124 2.90287 2.08219 2.09246 2.08871 2.09756 2.06890 2.07248 1.89822 1.89866 1.77440 1.90844 1.90865 1.91507 1.90011 1.92191 1.90954 1.78105 1.89320 1.86675 1.94128 1.94058 2.02268 1.96925 1.94213 1.89881 1.77311 1.91274 1.96651 2.03119 1.89811 1.90522 1.85844 1.89593 1.86819 1.95924 1.89992 1.91026 1.92912 1.88609 1.87739 1.81216 1.93415 1.83626 2.04265 1.91985 1.90642 1.96708 1.89239 1.90722 1.92190 1.90279 1.86993 1.99777 2.15522 2.13012 1.95871 1.90086 1.95609 1.88404 1.89504 1.86549 1.93497 1.92507 1.91638 1.91144 1.90947 1.86517 1.81454 1.99996 1.95369 1.92389 1.89096 1.87823 1.95246 1.91927 1.90788 1.93146 1.87746 1.87300 2.13002 1.89875 2.25440 2.14147 2.11113 2.03044 -0.44026 -2.64759 1.57716 -3.07118 0.07369 -1.48629 -3.00584 -0.95521 1.23820 1.02422 -0.99158 3.00933 -1.05480 -3.07060 0.93031 3.13384 1.11804 -1.16424 0.80166 -1.29599 2.95457 2.88596 0.78831 -1.24431 -1.30379 2.88175 0.84912 -0.97874 -3.11094 1.13964 -3.06290 1.08808 -0.94453 1.11920 -1.01300 -3.04561 0.82619 2.91120 -1.31161 2.92765 -1.27052 0.78985 -1.26782 0.81719 2.87757 -0.89440 -3.03587 1.19983 1.05091 -1.09056 -3.13805 -2.99336 1.14835 -0.89914 1.00311 -2.12624 -0.92760 2.22623 3.11632 -0.01303 -0.86361 1.26128 -2.97183 -2.84361 -0.71872 1.33135 1.26292 -2.89538 -0.84531 -1.46665 0.67048 2.85905 0.61422 2.75135 -1.34327 2.69788 -1.44817 0.74040 1.53113 -0.56982 -2.71472 -0.56895 -2.66990 1.46838 -2.61397 1.56826 -0.57664 1.40620 -0.66654 -2.86180 -2.75820 1.45224 -0.74301 -0.75152 -2.82427 1.26367 0.97673 -1.14351 3.08868 3.09221 0.97197 -1.07902 -1.14416 3.01878 0.96779 0.91726 3.07088 -1.16028 -2.23638 -0.08276 1.96926 -0.01602 -3.13836 3.13872 0.01638 -0.91645 -3.06317 1.17899 1.21178 -0.93495 -2.97596 -3.03248 1.10398 -0.93704 0.32321 -2.81481 2.47472 -0.66329 -1.75745 1.38772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000025 0.009234 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.972139e-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 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 10 17 3 6 38 17 6 8 11 13 9 12 9 10 15 19 10 20 21 22 23 24 14 25 26 16 18 27 28 29 16 30 31 17 32 33 34 35 36 37 1.5156 1.4156 1.5217 1.5243 1.0022 1.2414 1.5827 1.5568 1.5606 1.5569 1.5383 1.5313 1.5472 1.5517 1.5462 1.1024 1.5319 1.1062 1.1071 1.1061 1.1038 1.1081 1.5441 1.108 1.1072 1.5252 1.3587 1.1037 1.106 1.1012 1.5531 1.1064 1.1066 1.5362 1.1019 1.1073 1.1053 1.11 1.0948 1.0967 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 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 10 3 2 6 6 6 8 8 11 2 2 2 5 5 9 9 9 9 10 10 15 5 5 5 10 10 20 6 6 6 7 7 22 1 1 1 7 7 8 5 5 5 14 14 25 6 6 16 5 5 5 27 27 28 11 11 11 16 16 30 7 7 7 17 17 32 12 12 12 14 14 34 1 1 4 12 12 36 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 6 38 8 11 13 11 13 13 5 9 12 9 12 12 10 15 19 15 19 19 10 20 21 20 21 21 7 22 23 22 23 23 7 8 24 8 24 24 14 25 26 25 26 26 16 18 18 27 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 14 34 35 34 35 35 4 15 15 36 37 37 108.7689 108.7901 101.6464 109.3431 109.3658 109.7361 108.8754 110.0918 109.4099 102.0431 108.4649 106.9846 111.2129 111.1955 115.8824 112.8219 111.2659 108.7891 101.5992 109.5978 112.682 116.3593 108.7629 109.1677 106.4921 108.621 107.0411 112.2533 108.839 109.45 110.5304 108.0964 107.5562 103.8276 110.8075 105.2089 117.0558 109.9871 109.233 112.7141 108.4268 109.2754 110.1191 109.0191 107.1291 114.4632 123.4826 122.0511 112.2286 108.9139 112.0683 107.9477 108.5806 106.8829 110.8669 110.3037 109.7955 109.5163 109.4063 106.864 103.9717 114.5826 111.9377 110.2286 108.3607 107.6031 111.8556 109.9707 109.3245 110.6623 107.5702 107.3149 122.0448 108.795 129.1598 122.6932 120.9645 116.3341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 17 17 17 10 10 6 3 3 3 8 8 8 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 11 11 11 2 2 2 5 5 5 12 12 12 2 2 5 5 9 9 10 10 10 15 15 15 19 19 19 9 9 9 15 15 15 19 19 19 9 9 9 10 10 10 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 25 25 25 26 26 26 6 6 6 18 18 18 6 6 16 16 11 11 11 30 30 30 31 31 31 7 7 32 32 33 1 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 10 10 10 17 17 3 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 7 8 24 4 15 38 5 9 12 2 9 12 2 9 12 2 9 12 10 20 21 10 20 21 10 20 21 14 25 26 14 25 26 14 25 26 27 28 29 27 28 29 27 28 29 7 22 23 7 22 23 7 22 23 16 18 16 18 16 18 6 22 23 6 22 23 6 22 23 1 8 24 1 8 24 1 8 24 17 32 33 17 32 33 17 32 33 1 7 24 1 7 24 1 7 24 16 30 31 16 30 31 16 30 31 14 34 35 14 34 35 36 37 36 37 12 34 35 12 34 35 12 34 35 1 4 1 4 1 -25.2296 -151.7175 90.3459 -175.9554 4.2575 -85.3975 -172.3088 -54.8379 70.8377 58.6237 -56.8563 172.3952 -60.5077 -175.9876 53.2639 179.47 63.9901 -66.7584 45.9504 -74.2441 169.2843 165.3849 45.1904 -71.2812 -74.6793 165.1263 48.6547 -56.0326 -178.208 65.3434 -175.4529 62.3717 -54.0769 64.1896 -57.9858 -174.4343 47.3678 166.8347 -75.1196 167.7608 -72.7723 45.2733 -72.6276 46.8393 164.8849 -51.2029 -173.8854 68.8249 60.2393 -62.4431 -179.7328 -171.4891 65.8285 -51.4612 57.4867 -121.8791 -53.1497 127.4845 178.5702 -0.7956 -49.4739 72.2477 -170.2854 -162.9184 -41.1968 76.2701 72.3664 -165.9119 -48.4451 -84.0502 38.3956 163.8014 35.1643 157.6101 -76.9841 154.5668 -82.9874 42.4184 87.7642 -32.6097 -155.4825 -32.552 -152.9259 84.2013 -149.7389 89.8872 -32.9856 80.5813 -38.1818 -163.963 -158.0138 83.2231 -42.5581 -43.0356 -161.7987 72.4201 55.9541 -65.5292 176.96 177.1711 55.6879 -61.8229 -65.5674 172.9493 55.4385 52.5868 175.972 -66.4469 -128.0373 -4.6521 112.929 -0.8596 -179.7787 179.8215 0.9024 -52.5355 -175.5293 67.5305 69.4093 -53.5845 -170.5247 -173.771 63.2353 -53.7049 18.4683 -161.2989 141.7358 -38.0314 -100.755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,13,14,16,11,15,9,8,12,7,10,17,5,6,4,3,1,2/CRV:1.3,9.3,12.3,15.1/rA:38OOOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;;s5;s6s7;s1s7s8;s5;s6;s5;s11;s7;s12s14;s1s4s15;s12;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516510 0.000000 5.326865 1.413226 0.000000 2.237029 6.242473 6.763771 0.000000 3.268652 2.360310 3.640867 5.078830 0.000000 3.869273 1.474520 2.350940 5.357438 1.571242 0.000000 2.410305 2.934090 3.235370 3.590491 3.043850 2.559722 0.000000 2.423986 2.742532 3.959083 4.586503 1.545382 2.534738 2.642172 0.000000 3.301645 2.459308 2.729126 4.307285 2.568665 1.531644 1.534068 3.005919 0.000000 1.478561 3.228281 4.029417 3.478593 2.596774 2.952592 1.551555 1.518505 2.603483 0.000000 4.640034 2.796511 4.156395 6.551980 1.550178 2.542993 4.457030 2.510197 3.916268 3.899757 0.000000 5.195774 2.422533 2.927101 6.445869 2.553706 1.524529 3.930290 3.890856 2.563966 4.442850 2.930793 0.000000 3.173437 3.745886 4.864416 4.515960 1.533603 2.541243 3.618586 2.522939 3.027369 3.201503 2.534955 3.090430 0.000000 5.787866 3.411787 4.515028 7.450608 2.559519 2.969246 5.355748 3.891921 4.411940 5.123797 1.531808 2.504185 3.085826 0.000000 2.376833 4.451975 4.616132 2.471330 4.221727 3.864392 1.542561 3.778268 2.529436 2.411457 5.736919 5.065844 4.325562 6.590839 0.000000 6.131272 2.884269 3.579960 7.631406 2.998961 2.536711 5.093923 4.364398 3.911379 5.299767 2.527648 1.507507 3.687101 1.535347 6.363961 0.000000 1.389223 5.101978 5.617054 1.200537 4.150770 4.333347 2.418360 3.580227 3.294537 2.350465 5.652180 5.545564 3.886149 6.613389 1.513468 6.718696 0.000000 5.813676 3.518737 3.622346 6.646950 3.648454 2.531760 4.448029 4.956402 2.922115 5.245066 4.186336 1.333056 3.783767 3.575315 5.295765 2.483678 5.874120 0.000000 3.306696 2.823258 2.767204 4.489497 3.686211 2.981474 1.115698 3.169488 2.159607 2.184217 4.901898 4.315810 4.544075 5.807290 2.213520 5.386947 3.326196 4.871385 0.000000 3.326285 2.479230 3.680502 5.513272 2.177824 2.877515 3.114732 1.112437 3.546563 2.138061 2.608684 4.197022 3.469382 4.044421 4.423206 4.444515 4.444320 5.380525 3.267834 0.000000 2.473122 3.793648 5.056934 4.633401 2.179717 3.498252 3.526511 1.111848 3.955577 2.146653 2.831693 4.718488 2.676479 4.267402 4.396176 5.047850 3.820009 5.771205 4.135780 1.780060 0.000000 3.266683 3.412809 3.761626 3.839221 2.851983 2.162546 2.187374 3.470096 1.108745 3.062128 4.259450 2.812870 2.706656 4.604936 2.592664 4.223802 3.052745 2.849331 3.059353 4.243525 4.218046 0.000000 4.275317 2.746039 2.423497 5.026164 3.523943 2.163597 2.159515 3.991363 1.111258 3.512943 4.702718 2.772962 4.041214 4.998058 2.963390 4.172441 4.055395 2.806012 2.337987 4.355357 5.000147 1.779156 0.000000 2.050728 3.784415 4.463603 3.909174 3.522734 3.861149 2.201592 2.167359 3.517522 1.115661 4.626477 5.382810 4.246932 5.961391 2.861477 6.150835 2.850572 6.229734 2.379315 2.343093 2.591289 4.083456 4.270962 0.000000 4.772997 3.795186 5.189353 6.718108 2.187377 3.510033 5.103165 2.773955 4.741838 4.255774 1.105555 3.943464 2.753773 2.173674 6.263421 3.487339 5.926493 5.131309 5.626829 2.932082 2.642913 4.967323 5.631663 4.901651 0.000000 5.044509 2.457188 3.781064 7.090922 2.183702 2.819354 4.588003 2.672705 4.217085 4.039326 1.109371 3.334974 3.488648 2.167396 6.008174 2.801895 6.087257 4.664581 4.786634 2.290062 3.126260 4.800763 4.878687 4.557995 1.770204 0.000000 4.077489 4.056955 5.023684 5.096152 2.196837 2.698783 4.175922 3.482410 3.210899 4.088448 2.929785 2.686433 1.094995 2.910786 4.830218 3.313743 4.546702 3.105536 5.077392 4.337154 3.746458 2.702920 4.044464 5.175858 3.289970 3.937890 0.000000 3.567471 4.535605 5.769305 4.945594 2.184313 3.497406 4.504129 2.897223 4.087786 3.780880 2.683559 3.976263 1.096157 3.292000 5.148579 4.266067 4.460224 4.720873 5.419064 3.796888 2.624153 3.772121 5.122094 4.707472 2.446014 3.696791 1.765701 0.000000 2.386365 4.161301 5.130913 3.436305 2.189646 2.930062 3.170560 2.664021 2.840892 2.806981 3.487090 3.700417 1.099998 4.146581 3.526286 4.574112 2.901355 4.190880 4.226491 3.744826 2.790134 2.318698 3.889570 3.862539 3.684552 4.321114 1.776671 1.755184 0.000000 5.827783 4.195748 5.273206 7.275297 2.853871 3.400319 5.667909 4.279060 4.645226 5.430135 2.178689 2.811385 2.784485 1.107670 6.718148 2.176922 6.581939 3.594556 6.288316 4.674428 4.505418 4.570503 5.294810 6.366678 2.500561 3.088907 2.356655 2.851634 3.854319 0.000000 6.723670 4.149083 5.215657 8.473464 3.514770 3.971094 6.340526 4.677637 5.458383 6.016389 2.173082 3.461004 4.079510 1.106560 7.627969 2.175638 7.632145 4.486212 6.711224 4.656359 4.947894 5.704207 5.999805 6.763217 2.503742 2.482917 3.933373 4.098043 5.161907 1.768171 0.000000 3.234441 4.863129 4.849950 2.788453 4.689030 4.101244 2.226344 4.564529 2.604136 3.354590 6.212383 5.040171 4.613274 6.847171 1.104973 6.461043 2.173654 4.985099 2.845023 5.255545 5.222641 2.387386 2.766893 3.929744 6.816216 6.568419 4.883512 5.520601 3.804102 6.882593 7.924846 0.000000 3.020821 5.061556 5.060514 2.931754 5.117730 4.726170 2.211022 4.455728 3.420187 2.971767 6.581014 5.978868 5.357482 7.517022 1.106682 7.250506 2.162401 6.222915 2.405040 4.931950 5.051838 3.639054 3.659459 3.019350 7.098468 6.722586 5.913236 6.136987 4.568800 7.724270 8.520820 1.757711 0.000000 7.086407 3.908176 4.395152 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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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85921 0.95513 0.89035 1.11916 1.17505 1.12843 0.31093 0.34496 0.29176 1.13263 0.85891 0.97073 0.96406 1.39651 0.82919 1.10667 0.48380 0.17318 0.31418 1.13261 0.85906 0.97803 0.93489 1.09956 0.84688 1.40349 0.32489 0.21985 0.54377 1.13245 0.85921 0.97709 0.81827 1.05989 1.29616 1.05622 0.27033 0.40940 0.29029 1.17434 0.81388 0.72093 0.52664 0.87510 0.83385 0.87404 -0.03771 -0.05146 -0.06510 1.17445 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0.83237 0.88770 0.30321 0.24140 0.19631 0.51073 0.21464 0.50889 0.26421 0.50744 0.25872 0.51276 0.24965 0.50824 0.23748 0.51675 0.24777 0.51528 0.26647 0.51261 0.26814 0.51565 0.24938 0.51401 0.25846 0.51361 0.22118 0.51487 0.26231 0.51509 0.27129 0.50769 0.23192 0.50625 0.23132 0.51388 0.26450 0.51091 0.28881 0.52326 0.23570 0.52017 0.24656 0.48364 0.15635 4.8467 -2.1747 -1.0947 5.4238 -117.8296 -105.6071 -109.2208 8.2797 9.6740 -3.8264 -6.9437 5.2787 1.6650 8.2797 9.6740 -3.8264 98.2817 -18.1095 4.7631 5.2769 -54.2640 -44.5419 0.1208 -7.1745 3.2270 7.1907 -3666.3997 -1149.8437 -810.2451 87.7933 141.5432 -4.1520 0.4480 -0.9358 -21.2009 -732.2397 -703.8323 -325.3505 -0.3258 -21.2452 -7.6035 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 0 232.1473999999999 AuxInfo=1/0/N:18,13,14,16,11,15,9,8,12,7,10,17,5,6,4,3,1,2/CRV:1.3,9.3,12.3,15.1/rA:38OOOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;;s5;s6s7;s1s7s8;s5;s6;s5;s11;s7;s12s14;s1s4s15;s12;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570915 0.000000 5.456936 1.521662 0.000000 2.325925 6.300599 6.807834 0.000000 3.306316 2.415630 3.793180 5.261882 0.000000 3.840476 1.524296 2.476517 5.394049 1.582733 0.000000 2.414303 2.888408 3.285105 3.628866 3.066482 2.561783 0.000000 2.508614 2.817579 4.156423 4.769569 1.556750 2.561393 2.629987 0.000000 3.175621 2.484991 2.835747 4.219187 2.575530 1.538304 1.547166 2.993271 0.000000 1.515583 3.295546 4.217289 3.569654 2.624464 2.981234 1.551690 1.531887 2.581432 0.000000 4.721670 2.841979 4.290886 6.777879 1.560566 2.564854 4.461223 2.535887 3.936394 3.937562 0.000000 5.157183 2.456015 2.982474 6.477982 2.569520 1.531293 3.955947 3.922553 2.601497 4.477684 2.955396 0.000000 3.213586 3.824471 5.028093 4.794399 1.556858 2.567691 3.741829 2.551949 3.076278 3.262478 2.544403 3.101837 0.000000 5.845853 3.474493 4.634283 7.659825 2.584668 3.012122 5.396701 3.931847 4.469379 5.179121 1.544098 2.549865 3.084616 0.000000 2.401065 4.408906 4.594675 2.511908 4.327506 3.906903 1.546167 3.811362 2.553356 2.400657 5.825392 5.148240 4.584852 6.724491 0.000000 6.147168 2.946069 3.665017 7.733953 3.021343 2.570077 5.124918 4.416654 3.964587 5.359390 2.550431 1.525172 3.678831 1.553081 6.455834 0.000000 1.415597 5.123363 5.664049 1.241431 4.265027 4.343415 2.428482 3.681542 3.205477 2.383594 5.789247 5.563787 4.095014 6.750770 1.536205 6.786404 0.000000 5.742960 3.547721 3.618514 6.615924 3.692890 2.546888 4.490883 5.002261 2.963065 5.281276 4.248010 1.358720 3.830909 3.664261 5.393631 2.524220 5.860279 0.000000 3.349603 2.638904 2.725971 4.562068 3.597320 2.896565 1.102366 3.073899 2.169700 2.184132 4.764763 4.252248 4.573809 5.711207 2.218190 5.302808 3.370742 4.852283 0.000000 3.406431 2.542574 3.875303 5.646315 2.180568 2.900987 3.033134 1.106171 3.520474 2.128941 2.634658 4.232098 3.490645 4.091560 4.357415 4.513386 4.491776 5.425334 3.081967 0.000000 2.609533 3.863970 5.249143 4.907116 2.186526 3.516840 3.532573 1.107101 3.938184 2.157639 2.857283 4.741482 2.690469 4.296863 4.469281 5.087794 3.982989 5.812887 4.061657 1.779626 0.000000 2.989232 3.442677 3.878723 3.670032 2.817008 2.165314 2.194855 3.375810 1.106061 2.941256 4.260023 2.895931 2.707256 4.671870 2.670639 4.303929 2.888922 2.978531 3.082804 4.151772 4.108913 0.000000 4.131122 2.791455 2.522083 4.819972 3.532022 2.171567 2.161749 4.000723 1.103846 3.509160 4.730769 2.796721 4.061559 5.056424 2.909634 4.229032 3.889792 2.798946 2.403702 4.367521 4.997052 1.782809 0.000000 2.099029 3.880267 4.702280 3.959728 3.541699 3.909680 2.193385 2.166283 3.517613 1.108063 4.655859 5.436401 4.282992 6.013859 2.773338 6.229541 2.841224 6.283430 2.420126 2.339437 2.568370 3.973342 4.309727 0.000000 4.861686 3.836575 5.327921 6.988878 2.180887 3.522049 5.096889 2.769157 4.744414 4.267668 1.108037 3.967672 2.742389 2.188379 6.354901 3.513863 6.083577 5.196409 5.481534 2.931445 2.641108 4.936524 5.642588 4.891454 0.000000 5.144321 2.481370 3.901150 7.286089 2.191339 2.833137 4.553641 2.712753 4.222555 4.082115 1.107184 3.346487 3.503365 2.173558 6.029270 2.826199 6.195437 4.704057 4.600994 2.340898 3.172966 4.787526 4.904653 4.607237 1.782204 0.000000 4.111961 4.134459 5.170792 5.370585 2.223043 2.737844 4.336890 3.520871 3.308690 4.170060 2.920137 2.698317 1.103665 2.876770 5.144461 3.271628 4.766587 3.171300 5.142783 4.365080 3.765747 2.809306 4.101008 5.237880 3.264334 3.930100 0.000000 3.645286 4.588967 5.919518 5.319184 2.182495 3.514424 4.604863 2.886050 4.128732 3.815328 2.660541 3.994694 1.105986 3.270979 5.409881 4.251951 4.717706 4.792884 5.412900 3.773832 2.598482 3.775418 5.142630 4.700810 2.394431 3.676307 1.787053 0.000000 2.416702 4.256574 5.314241 3.731352 2.219148 2.958930 3.350970 2.712169 2.891929 2.895276 3.507719 3.703291 1.101177 4.149876 3.857279 4.567448 3.148983 4.210556 4.342580 3.784864 2.820601 2.278065 3.903134 3.924487 3.681523 4.354322 1.790299 1.772903 0.000000 5.876010 4.270046 5.404318 7.520406 2.883635 3.452310 5.746665 4.311870 4.722466 5.486371 2.189492 2.873214 2.780462 1.106371 6.917380 2.187279 6.752164 3.714521 6.238529 4.709992 4.522050 4.663049 5.361955 6.409097 2.504829 3.093034 2.321302 2.835171 3.847479 0.000000 6.799445 4.183614 5.299804 8.701543 3.536641 4.001898 6.357231 4.714010 5.503429 6.065097 2.183182 3.496242 4.086774 1.106642 7.737255 2.186058 7.774363 4.569075 6.575386 4.697999 4.982976 5.765910 6.048802 6.807416 2.536460 2.477953 3.906168 4.087081 5.172876 1.777381 0.000000 3.266959 4.834128 4.766231 2.779181 4.888214 4.207234 2.241022 4.659285 2.689187 3.375349 6.395969 5.207362 5.008864 7.092659 1.101858 6.637622 2.178203 5.171863 2.817376 5.233127 5.368245 2.637595 2.699387 3.853826 7.015486 6.655069 5.360849 5.932028 4.263963 7.223405 8.142668 0.000000 2.984383 4.981722 5.058577 2.963905 5.138651 4.754032 2.212666 4.368705 3.490538 2.865497 6.566395 6.066894 5.535818 7.577268 1.107268 7.317173 2.158144 6.368489 2.454543 4.735387 4.979028 3.754665 3.733393 2.802145 7.060771 6.636544 6.174753 6.288759 4.825726 7.852525 8.542436 1.782715 0.000000 7.062312 3.963915 4.452748 8.495789 4.013307 3.513684 6.054919 5.470322 4.764847 6.375085 3.513127 2.167794 4.408199 2.201175 7.303364 1.105292 7.624548 2.627636 6.257346 5.613310 6.096761 4.977542 4.894881 7.283792 4.360130 3.844002 3.769938 4.939596 5.288255 2.495028 2.554711 7.367575 8.208996 0.000000 6.552458 2.640212 3.211199 8.249441 3.447768 2.873462 5.267522 4.597234 4.289580 5.543194 2.824719 2.163001 4.443598 2.164451 6.702338 1.109961 7.204384 3.192753 5.215982 4.426707 5.350886 4.864238 4.446448 6.275770 3.830796 2.648684 4.221568 5.001463 5.298913 3.079206 2.447539 6.938072 7.447172 1.784363 0.000000 5.431940 3.901317 3.789804 5.957963 4.043400 2.817456 4.134695 5.160100 2.620341 5.121865 4.916444 2.156758 4.046042 4.566473 4.769425 3.537857 5.296376 1.094787 4.571621 5.678608 5.993067 2.467835 2.260697 6.118383 5.828817 5.382975 3.475073 5.094999 4.135888 4.556567 5.541896 4.371930 5.754749 3.721536 4.142240 0.000000 6.779343 4.425846 4.416746 7.595465 4.570296 3.546541 5.586498 5.970317 4.059059 6.349208 4.875458 2.140578 4.605772 3.971417 6.465070 2.755008 6.901424 1.096662 5.915935 6.361989 6.729204 4.013458 3.829811 7.355522 5.788630 5.342193 3.781917 5.463103 5.072500 3.923093 4.717056 6.183647 7.443225 2.391887 3.445674 1.861832 0.000000 6.207364 1.983849 1.002233 7.552046 4.128488 2.779332 4.140516 4.771009 3.404936 5.026612 4.373007 2.750036 5.298925 4.389503 5.440645 3.193919 6.446022 3.300143 3.694063 4.503671 5.825909 4.330523 3.018432 5.592421 5.462239 3.998420 5.261614 6.173846 5.723062 5.181720 4.956713 5.518729 5.983764 3.816327 2.632103 3.674902 3.897479 0.000000 0.7419486 0.3217482 0.2928182 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= 216 216 216 216 217 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 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= 10344 LenP2D= 34538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.86D-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= 216 216 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.823402693545 -844.855382413487 -0.031979719941 -845.090723128367 -0.235340714880 -844.150148356554 0.940574771812 -845.099323457998 -0.949175101444 -845.205194388396 -0.105870930398 -845.206429993667 -0.001235605271 -845.206600007870 -0.000170014203 -845.206619594757 -0.000019586887 -845.207030402311 -0.000410807553 -845.207030641321 -0.000000239011 -845.207031316119 -0.000000674798 -845.207031814416 -0.000000498297 -845.207031873668 -0.000000059252 -845.207031878444 -0.000000004776 -845.207031878687 -0.000000000243 -845.207031878762 -0.000000000075 -845.207031878744 0.000000000018 -845.207031879 18 8.420124026460e+02 -4.986188650139e+03 1.792848716829e+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. 1.90682270e+00 -8.55599729e-01 -4.30669540e-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 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 1 1 1 1 1 1 0.003593362 0.009714248 -0.000353465 -0.006337893 0.051224425 -0.012012905 0.015261492 -0.056647470 -0.008826244 -0.052905625 0.010769394 0.047105711 -0.000065783 0.001939941 -0.003971523 -0.003993209 0.005557319 0.015679736 0.000752947 -0.009133563 -0.010370770 0.006739265 0.004577450 -0.012406899 0.002089530 -0.003378955 0.006869117 -0.004370443 0.001498552 -0.014105349 0.001837669 0.002212659 -0.004913437 0.001318082 0.010253171 -0.013384079 -0.005808530 -0.000639060 0.007061847 0.005872182 0.008438221 -0.000570773 0.000211466 -0.014962678 -0.003806156 0.010869162 -0.003189934 0.001006396 0.029027971 -0.009865923 -0.027234431 -0.001632462 -0.014432556 0.017345768 -0.000614786 0.005624168 0.005264256 -0.001438100 -0.000068334 0.004185208 0.000048595 -0.003169520 0.000319065 0.001173109 0.001334395 -0.002287321 -0.001360811 0.004282748 -0.000095498 0.005755099 -0.002720977 0.001789299 -0.002353425 0.001342905 0.001090041 0.000079557 -0.000479356 0.001548358 0.003558341 -0.002020329 0.004745346 0.001042474 0.006000500 -0.002341197 -0.000261588 0.000103672 0.001230409 -0.000161858 -0.001259581 0.000178975 0.000516938 -0.000097087 -0.000663415 0.000059161 0.002676878 0.000307366 -0.001787464 0.003441112 -0.000819238 -0.002047299 -0.001383336 0.001046657 -0.000075434 0.003244963 -0.001302500 -0.012857699 -0.003693743 0.000176248 0.012300324 0.001344629 0.003406115 -0.004034320 -0.008438949 -0.000890720 0.056647470 0.011986715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.224819679359 -845.224852292381 -0.000032613022 -845.224849230399 0.000003061982 -845.225171940709 -0.000322710310 -845.225172986006 -0.000001045297 -845.225172650127 0.000000335879 -845.225173105132 -0.000000455006 -845.225173125892 -0.000000020760 -845.225173127016 -0.000000001125 -845.225173127546 -0.000000000529 -845.225173127562 -0.000000000016 -845.225173127565 -0.000000000003 -845.225173128 12 8.411065100097e+02 -4.947434451477e+03 1.774037813677e+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 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 -18.820694 -18.817582 -18.797387 -18.755687 -10.023565 -9.970385 -9.966298 -9.929401 -9.924751 -9.922788 -9.920527 -9.907642 -9.905494 -9.904442 -9.903431 -9.901931 -9.897430 -9.883509 -1.006609 -0.997880 -0.933606 -0.846651 -0.770950 -0.751876 -0.731207 -0.700641 -0.680466 -0.656248 -0.617433 -0.607692 -0.580779 -0.557753 -0.528782 -0.510189 -0.494810 -0.482079 -0.467131 -0.446221 -0.439051 -0.437254 -0.422181 -0.406859 -0.401082 -0.398194 -0.386389 -0.381729 -0.370579 -0.363580 -0.360006 -0.356729 -0.353224 -0.351138 -0.341284 -0.328775 -0.325384 -0.314399 -0.313108 -0.307606 -0.305436 -0.296284 -0.287197 -0.273603 -0.270241 -0.245666 -0.242311 -0.234158 -0.229247 -0.219054 -0.075278 -0.044514 -0.042217 0.034563 0.046684 0.064103 0.077720 0.082523 0.090787 0.098030 0.099619 0.110840 0.114342 0.117533 0.121013 0.125607 0.130701 0.136247 0.139500 0.142082 0.146959 0.156182 0.161891 0.165104 0.166653 0.175663 0.181221 0.183931 0.190153 0.194700 0.202537 0.211593 0.214634 0.218874 0.228103 0.232975 0.238518 0.246364 0.247406 0.260923 0.271151 0.276865 0.286859 0.293399 0.306394 0.309734 0.325344 0.338759 0.343235 0.349734 0.353928 0.370409 0.375999 0.380129 0.385918 0.392565 0.403467 0.404947 0.411195 0.417166 0.423817 0.438178 0.450555 0.456916 0.470254 0.481404 0.485014 0.501546 0.507665 0.515728 0.521943 0.540401 0.547677 0.553877 0.560905 0.564628 0.584845 0.605321 0.615037 0.632626 0.640963 0.670886 0.698889 0.706570 0.749524 0.751577 0.779159 0.792892 0.801038 0.805624 0.816834 0.853820 0.881842 0.893547 0.910093 0.917100 0.919745 0.940565 0.948985 0.957522 0.964738 0.999367 1.009431 1.024969 1.032380 1.042680 1.066782 1.075056 1.103170 1.111983 1.120936 1.131510 1.144584 1.158150 1.168609 1.179703 1.196075 1.207727 1.221190 1.253076 1.264645 1.283904 1.289153 1.311468 1.343269 1.358467 1.413804 1.486550 1.495639 1.538209 1.604565 1.666540 1.754234 1.804207 22.387955 22.433676 22.531328 22.559843 22.593210 22.611399 22.642225 22.651126 22.672132 22.680660 22.688633 22.698876 22.733601 22.738320 41.414461 41.510619 41.534418 41.558889 29.117804 29.119224 29.115557 29.116935 15.957013 15.957463 15.958650 15.959111 15.954973 15.957129 15.955167 15.956745 15.955091 15.955591 15.954809 15.957903 15.956804 15.955343 2.560947 2.462933 2.718181 2.455529 1.822223 1.478357 1.443993 1.484132 1.571020 1.550671 1.406205 1.571157 1.522007 1.404907 1.490363 1.567739 1.559452 1.715955 1.237163 1.202128 1.182012 1.192776 1.401898 1.433202 1.429318 1.254544 1.200721 1.497626 1.424148 1.707752 1.499853 1.329896 1.525685 1.533058 1.350983 1.536858 1.406727 1.393427 1.380899 1.336954 1.391868 1.707185 1.450359 1.699206 1.505362 2.359832 2.093179 1.551896 2.298764 2.390893 3.247972 1.852660 1.972928 1.397429 2.020594 1.669223 1.382183 1.157999 1.217348 1.269466 1.490461 1.221837 1.391762 1.197452 1.383212 1.307314 1.550719 1.386177 1.343005 1.393342 1.382594 1.178469 1.461858 1.372495 1.211115 1.446917 1.258167 1.247680 1.658714 1.243117 1.374225 1.473739 1.437783 1.598112 1.430023 1.330516 1.485232 1.438673 1.698682 1.681562 1.844189 1.452196 1.400856 1.531287 1.700151 1.664595 1.985303 1.903687 2.261475 1.926327 1.614311 2.146156 1.834861 2.117828 1.877865 2.013695 2.438099 2.142217 2.366838 2.060754 1.756684 1.846220 1.925852 2.352150 2.015213 1.960730 2.191158 1.953181 2.415044 2.311017 2.025129 2.095044 2.291917 2.498910 2.301410 2.489891 2.023499 1.817454 2.297703 2.152618 2.297060 2.299566 2.352454 2.176206 2.508295 2.112273 2.532834 2.650083 2.622893 2.511637 2.625281 2.722546 2.701162 2.838543 2.665091 2.815135 2.791168 2.992789 2.720415 2.962988 2.922420 3.009785 3.003786 3.080490 2.979335 2.975233 2.948301 3.039347 2.746674 2.877591 2.664152 2.712791 2.796139 2.762324 2.810409 2.847544 2.832750 2.888075 2.798505 3.125173 2.841318 2.893976 2.865652 2.988477 2.912168 2.887568 3.175497 3.230328 3.267050 3.262567 4.622474 5.026670 5.261413 5.305674 57.412006 57.404971 57.409175 57.411944 57.411990 57.402809 57.396081 57.403081 57.391201 57.373167 57.381831 57.400402 57.397577 57.404739 105.852478 105.845909 105.841427 105.840780 8.411065100097D+02 PT3169.800S 2018-03-25T17:00:54.000+02:00 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 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 H H H H H H -0.207394 -0.229854 -0.343036 -0.169316 0.335488 0.171974 -0.128616 -0.491513 -0.613902 -0.136609 -0.491374 0.529628 -0.829883 -0.430633 -0.601446 -0.573749 0.163194 -0.796363 0.274630 0.226900 0.233834 0.237596 0.254283 0.235480 0.218253 0.219251 0.234970 0.227526 0.265211 0.222829 0.213621 0.260389 0.262427 0.221620 0.200279 0.241035 0.233268 0.360003 0.00000 -9.97039 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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 1.13247 0.85918 0.95692 0.90814 1.11662 1.16218 1.11335 0.32891 0.34323 0.30748 1.13280 0.85878 0.98319 0.97383 1.39173 0.77953 1.08952 0.48764 0.20457 0.33145 1.13271 0.85901 0.98447 0.94132 1.12029 0.81261 1.37201 0.34519 0.25251 0.53880 1.13254 0.85914 0.98075 0.84178 1.03851 1.30605 1.03046 0.28293 0.43694 0.29028 1.17439 0.81389 0.71980 0.54672 0.86985 0.82428 0.86624 -0.03974 -0.03671 -0.05331 1.17453 0.81354 0.73606 0.64465 0.89221 0.88452 0.71628 -0.01295 0.02252 -0.04180 1.17430 0.81405 0.72154 0.58985 0.85736 0.86698 0.90366 -0.00340 0.06531 0.15052 1.17425 0.81410 0.72123 0.67155 0.86422 0.90849 0.90642 0.07506 0.17336 0.18606 1.17423 0.81408 0.71720 0.69374 0.85966 0.92841 0.89714 0.09250 0.21718 0.19737 1.17450 0.81390 0.74152 0.62086 0.84110 0.86937 0.81448 0.11132 0.04614 0.07068 1.17429 0.81413 0.72078 0.65990 0.85426 0.90618 0.89897 0.07071 0.20946 0.16952 1.17446 0.81388 0.75402 0.38414 0.87302 0.81854 0.86405 -0.19570 0.06676 -0.03477 1.17422 0.81421 0.71930 0.74435 0.93801 0.90687 0.87227 0.24348 0.23374 0.16119 1.17429 0.81422 0.72171 0.64085 0.89348 0.85487 0.90805 0.15145 0.08833 0.18140 1.17424 0.81416 0.72422 0.67339 0.88267 0.88708 0.91963 0.11533 0.17110 0.22112 1.17426 0.81414 0.72076 0.68051 0.87899 0.86617 0.92807 0.14395 0.12440 0.22862 1.17468 0.81394 0.80293 0.27223 0.78890 0.84665 0.78725 0.10017 0.14074 0.09443 1.17440 0.81412 0.74605 0.67714 0.93068 0.82256 0.87226 0.28956 0.24120 0.19392 0.51357 0.20192 0.51034 0.25815 0.50936 0.26294 0.51264 0.24660 0.51118 0.24391 0.51843 0.24809 0.51409 0.27281 0.51304 0.26568 0.51202 0.25481 0.51042 0.26921 0.51078 0.22033 0.51545 0.26290 0.51456 0.27248 0.50861 0.23299 0.50623 0.23335 0.51406 0.26870 0.51029 0.28129 0.51525 0.24757 0.51268 0.26245 0.48445 0.15183 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 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 H H H H H H -0.228473 -0.233055 -0.358928 -0.199387 0.314597 0.170432 -0.140165 -0.494731 -0.591490 -0.103880 -0.478208 0.481615 -0.807626 -0.428652 -0.582932 -0.559853 0.178088 -0.761886 0.284514 0.231514 0.227702 0.240766 0.244906 0.233473 0.213103 0.221278 0.233169 0.220369 0.268893 0.221654 0.212959 0.258401 0.260422 0.217237 0.208410 0.237183 0.224871 0.363711 0.00000 1.93694886e+00 -5.28322429e-01 -4.97415174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9232 -1.3429 -1.2643 5.2574 -118.6744 -105.0842 -110.8157 6.3631 13.1653 -5.0130 -7.1496 6.4405 0.7091 6.3631 13.1653 -5.0130 107.6644 -9.8530 -1.0941 4.3661 -41.4563 -51.6390 0.2789 -0.3494 3.7168 2.5171 -3775.3504 -1187.7589 -826.2538 6.6834 197.7662 -48.8899 -10.2430 23.8243 -26.4321 -742.1831 -735.0601 -342.2891 0.6641 -12.6258 -16.0375 0 -845.2251731 5.712E-9 5.105E-5 -5.3155552,4.7883725,0.5271827,4.7308094,9.788053,-3.7270458 C01 [X(C14H20O4)] 1.9369489 -0.5283224 -0.4974152 @ 0.000048301 0.000099140 -0.000053915 0.000080444 -0.000212143 -0.000130278 -0.000009680 0.000231422 -0.000005349 -0.000135942 0.000037709 0.000096383 0.000003773 -0.000005646 -0.000006111 -0.000093886 0.000072882 0.000116958 0.000084386 0.000040733 0.000051220 0.000049278 -0.000024789 -0.000002203 -0.000006716 0.000035191 0.000047067 -0.000104922 -0.000051064 -0.000043543 -0.000004523 0.000001877 -0.000007826 -0.000009082 0.000030291 0.000033115 -0.000003642 -0.000043918 -0.000001616 0.000029923 -0.000031470 0.000005442 -0.000032719 0.000001353 -0.000041953 0.000024328 0.000067483 0.000006114 0.000079625 -0.000166007 -0.000057228 -0.000011893 -0.000040698 -0.000032648 -0.000006074 0.000017352 -0.000025807 0.000009336 0.000006403 -0.000001240 0.000012244 0.000006698 0.000013417 -0.000011174 -0.000021006 -0.000037726 -0.000024239 -0.000014668 -0.000051014 0.000030398 0.000008984 0.000013194 0.000002185 -0.000002503 0.000023331 0.000010388 -0.000013249 0.000013737 0.000010762 -0.000019831 0.000029437 0.000006639 -0.000004485 0.000004594 0.000013548 0.000001598 0.000009134 -0.000008222 -0.000007414 0.000009997 0.000007304 -0.000009667 0.000019752 -0.000007341 0.000017130 -0.000005817 -0.000006414 0.000034401 -0.000013226 -0.000008337 -0.000011408 0.000015871 -0.000006856 -0.000012623 -0.000001817 -0.000019114 0.000001531 -0.000001186 0.000017822 -0.000009010 -0.000003157 -0.000009909 -0.000010583 0.000014895 232.1473999999999 AuxInfo=1/0/N:18,13,14,16,11,15,9,8,12,7,10,17,5,6,4,3,1,2/CRV:1.3,9.3,12.3,15.1/rA:38OOOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;;s5;s6s7;s1s7s8;s5;s6;s5;s11;s7;s12s14;s1s4s15;s12;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278212 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,13,14,16,11,15,9,8,12,7,10,17,5,6,4,3,1,2/CRV:1.3,9.3,12.3,15.1/rA:38OOOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;;s5;s6s7;s1s7s8;s5;s6;s5;s11;s7;s12s14;s1s4s15;s12;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12338.inp" -scrdir="/scratch/" chk=000278212-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 000278212 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 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 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 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| 0.000418 0.000098 0.045060 0.008584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.558291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.0649298234 220 512 220 68 68 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 0 232.1473999999999 AuxInfo=1/0/N:18,13,14,16,11,15,9,8,12,7,10,17,5,6,4,3,1,2/CRV:1.3,9.3,12.3,15.1/rA:38OOOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;;s5;s6s7;s1s7s8;s5;s6;s5;s11;s7;s12s14;s1s4s15;s12;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570915 0.000000 5.456936 1.521662 0.000000 2.325925 6.300599 6.807834 0.000000 3.306317 2.415630 3.793180 5.261882 0.000000 3.840477 1.524295 2.476517 5.394048 1.582733 0.000000 2.414303 2.888408 3.285106 3.628865 3.066482 2.561783 0.000000 2.508615 2.817579 4.156423 4.769570 1.556750 2.561392 2.629987 0.000000 3.175622 2.484991 2.835747 4.219187 2.575531 1.538304 1.547166 2.993272 0.000000 1.515584 3.295546 4.217288 3.569654 2.624464 2.981234 1.551689 1.531887 2.581432 0.000000 4.721670 2.841979 4.290885 6.777879 1.560566 2.564854 4.461223 2.535887 3.936394 3.937562 0.000000 5.157183 2.456015 2.982474 6.477982 2.569520 1.531293 3.955947 3.922553 2.601497 4.477684 2.955396 0.000000 3.213586 3.824471 5.028093 4.794398 1.556858 2.567692 3.741828 2.551948 3.076278 3.262478 2.544404 3.101837 0.000000 5.845853 3.474493 4.634283 7.659825 2.584669 3.012122 5.396701 3.931847 4.469379 5.179121 1.544098 2.549865 3.084617 0.000000 2.401066 4.408906 4.594675 2.511907 4.327507 3.906904 1.546167 3.811363 2.553357 2.400657 5.825392 5.148240 4.584852 6.724491 0.000000 6.147168 2.946069 3.665017 7.733952 3.021343 2.570077 5.124918 4.416654 3.964586 5.359389 2.550431 1.525172 3.678831 1.553081 6.455834 0.000000 1.415598 5.123363 5.664049 1.241431 4.265027 4.343415 2.428481 3.681542 3.205478 2.383594 5.789247 5.563787 4.095013 6.750770 1.536205 6.786404 0.000000 5.742960 3.547721 3.618514 6.615923 3.692890 2.546889 4.490883 5.002261 2.963064 5.281276 4.248010 1.358720 3.830910 3.664261 5.393631 2.524220 5.860279 0.000000 3.349604 2.638904 2.725971 4.562069 3.597321 2.896565 1.102367 3.073900 2.169700 2.184131 4.764763 4.252248 4.573809 5.711207 2.218191 5.302808 3.370742 4.852283 0.000000 3.406431 2.542574 3.875303 5.646314 2.180568 2.900986 3.033134 1.106171 3.520475 2.128940 2.634659 4.232098 3.490644 4.091560 4.357415 4.513386 4.491776 5.425334 3.081967 0.000000 2.609533 3.863970 5.249142 4.907116 2.186526 3.516840 3.532572 1.107100 3.938185 2.157639 2.857283 4.741482 2.690469 4.296864 4.469281 5.087795 3.982989 5.812887 4.061657 1.779626 0.000000 2.989232 3.442677 3.878723 3.670031 2.817008 2.165315 2.194855 3.375810 1.106061 2.941257 4.260023 2.895932 2.707256 4.671871 2.670639 4.303930 2.888922 2.978532 3.082804 4.151772 4.108914 0.000000 4.131123 2.791455 2.522082 4.819972 3.532023 2.171567 2.161750 4.000723 1.103846 3.509160 4.730769 2.796721 4.061559 5.056424 2.909634 4.229032 3.889792 2.798946 2.403702 4.367520 4.997052 1.782809 0.000000 2.099029 3.880267 4.702280 3.959728 3.541699 3.909680 2.193384 2.166283 3.517613 1.108063 4.655859 5.436400 4.282991 6.013859 2.773338 6.229540 2.841224 6.283430 2.420127 2.339436 2.568369 3.973342 4.309727 0.000000 4.861686 3.836575 5.327921 6.988878 2.180887 3.522048 5.096889 2.769157 4.744414 4.267668 1.108038 3.967672 2.742389 2.188380 6.354901 3.513864 6.083577 5.196409 5.481534 2.931445 2.641108 4.936524 5.642588 4.891453 0.000000 5.144320 2.481370 3.901150 7.286089 2.191339 2.833136 4.553641 2.712752 4.222555 4.082114 1.107183 3.346487 3.503365 2.173558 6.029270 2.826199 6.195437 4.704057 4.600994 2.340898 3.172966 4.787526 4.904652 4.607236 1.782204 0.000000 4.111962 4.134460 5.170792 5.370585 2.223043 2.737844 4.336890 3.520871 3.308691 4.170060 2.920137 2.698317 1.103666 2.876771 5.144461 3.271628 4.766587 3.171301 5.142783 4.365080 3.765747 2.809307 4.101008 5.237880 3.264334 3.930100 0.000000 3.645286 4.588968 5.919518 5.319184 2.182494 3.514425 4.604863 2.886050 4.128733 3.815328 2.660541 3.994693 1.105985 3.270979 5.409882 4.251951 4.717706 4.792884 5.412900 3.773832 2.598482 3.775418 5.142629 4.700810 2.394431 3.676307 1.787053 0.000000 2.416702 4.256574 5.314241 3.731352 2.219148 2.958930 3.350970 2.712169 2.891929 2.895276 3.507719 3.703290 1.101177 4.149876 3.857279 4.567448 3.148983 4.210556 4.342580 3.784863 2.820601 2.278065 3.903134 3.924487 3.681523 4.354321 1.790299 1.772902 0.000000 5.876010 4.270046 5.404318 7.520406 2.883635 3.452310 5.746665 4.311870 4.722466 5.486371 2.189492 2.873214 2.780462 1.106371 6.917380 2.187279 6.752164 3.714521 6.238529 4.709992 4.522050 4.663049 5.361955 6.409097 2.504830 3.093035 2.321301 2.835171 3.847478 0.000000 6.799446 4.183614 5.299803 8.701542 3.536641 4.001898 6.357232 4.714010 5.503429 6.065097 2.183182 3.496242 4.086775 1.106641 7.737255 2.186058 7.774363 4.569075 6.575385 4.697999 4.982976 5.765910 6.048802 6.807416 2.536461 2.477954 3.906168 4.087081 5.172876 1.777382 0.000000 3.266960 4.834128 4.766231 2.779181 4.888215 4.207234 2.241023 4.659286 2.689187 3.375349 6.395970 5.207362 5.008864 7.092659 1.101859 6.637622 2.178203 5.171863 2.817376 5.233127 5.368245 2.637595 2.699387 3.853827 7.015486 6.655069 5.360849 5.932028 4.263963 7.223405 8.142669 0.000000 2.984383 4.981722 5.058577 2.963905 5.138650 4.754031 2.212666 4.368705 3.490538 2.865496 6.566394 6.066894 5.535818 7.577268 1.107267 7.317173 2.158144 6.368489 2.454543 4.735387 4.979028 3.754664 3.733393 2.802145 7.060770 6.636543 6.174753 6.288759 4.825726 7.852524 8.542436 1.782715 0.000000 7.062313 3.963915 4.452748 8.495789 4.013308 3.513684 6.054919 5.470323 4.764847 6.375086 3.513128 2.167794 4.408200 2.201175 7.303365 1.105292 7.624548 2.627637 6.257347 5.613311 6.096761 4.977543 4.894881 7.283792 4.360130 3.844002 3.769939 4.939597 5.288255 2.495029 2.554711 7.367576 8.208996 0.000000 6.552458 2.640212 3.211199 8.249441 3.447768 2.873462 5.267523 4.597234 4.289580 5.543194 2.824718 2.163002 4.443598 2.164451 6.702338 1.109961 7.204384 3.192753 5.215982 4.426707 5.350886 4.864239 4.446448 6.275770 3.830796 2.648684 4.221568 5.001463 5.298913 3.079205 2.447539 6.938073 7.447172 1.784363 0.000000 5.431939 3.901316 3.789803 5.957962 4.043400 2.817456 4.134695 5.160100 2.620340 5.121864 4.916444 2.156758 4.046042 4.566474 4.769425 3.537856 5.296375 1.094787 4.571620 5.678608 5.993066 2.467835 2.260696 6.118382 5.828817 5.382975 3.475073 5.094999 4.135887 4.556567 5.541896 4.371929 5.754748 3.721536 4.142240 0.000000 6.779343 4.425846 4.416746 7.595464 4.570296 3.546542 5.586499 5.970317 4.059058 6.349208 4.875458 2.140578 4.605773 3.971417 6.465070 2.755007 6.901423 1.096662 5.915935 6.361989 6.729204 4.013458 3.829811 7.355522 5.788630 5.342193 3.781917 5.463102 5.072500 3.923092 4.717055 6.183647 7.443225 2.391887 3.445675 1.861833 0.000000 6.207365 1.983849 1.002233 7.552046 4.128489 2.779332 4.140517 4.771009 3.404935 5.026612 4.373006 2.750036 5.298925 4.389503 5.440645 3.193919 6.446022 3.300143 3.694063 4.503671 5.825909 4.330523 3.018432 5.592421 5.462239 3.998419 5.261614 6.173846 5.723062 5.181720 4.956713 5.518729 5.983764 3.816327 2.632103 3.674902 3.897479 0.000000 C14H20O4 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 0 232.1473999999999 AuxInfo=1/0/N:18,13,14,16,11,15,9,8,12,7,10,17,5,6,4,3,1,2/CRV:1.3,9.3,12.3,15.1/rA:38OOOO1CCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s2s5;;s5;s6s7;s1s7s8;s5;s6;s5;s11;s7;s12s14;s1s4s15;s12;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7419486 0.3217482 0.2928182 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= 10344 LenP2D= 34538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.86D-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= 214 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.853642314141 -844.844381669815 0.009260644326 -845.073750848590 -0.229369178775 -844.303700883510 0.770049965081 -845.155985919426 -0.852285035917 -845.221612518582 -0.065626599156 -845.224405187617 -0.002792669035 -845.224632392650 -0.000227205033 -845.224668926241 -0.000036533591 -845.224678967401 -0.000010041160 -845.225142552503 -0.000463585103 -845.225143390951 -0.000000838448 -845.225143087625 0.000000303326 -845.225143609940 -0.000000522315 -845.225143664003 -0.000000054063 -845.225143665477 -0.000000001474 -845.225143665961 -0.000000000484 -845.225143665983 -0.000000000022 -845.225143665961 0.000000000022 -845.225143666 19 8.411066679781e+02 -4.947434787631e+03 1.774038046164e+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=300908133. 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= 1.87D+02 4.19D+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= 4.90D+01 1.29D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.45D-01 4.56D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 6.99D-05 6.31D-04. 62 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 6.41D-09 1.13D-05. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.89D-13 9.37D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.72D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.776 2.279 150.260 4.405 8.559 142.928 253.605 1.119 270.421 26.674 20.547 280.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3380.300S 2018-03-25T17:15:08.000+02:00 -18.82069 -18.81758 -18.79738 -18.75568 -10.02356 -9.97039 -9.96630 -9.92940 -9.92474 -9.92279 -9.92052 -9.90763 -9.90550 -9.90444 -9.90343 -9.90193 -9.89742 -9.88351 -1.00661 -0.99788 -0.93360 -0.84665 -0.77095 -0.75187 -0.73120 -0.70064 -0.68046 -0.65625 -0.61743 -0.60769 -0.58078 -0.55775 -0.52878 -0.51019 -0.49481 -0.48208 -0.46713 -0.44622 -0.43905 -0.43725 -0.42218 -0.40686 -0.40108 -0.39819 -0.38639 -0.38173 -0.37058 -0.36358 -0.36000 -0.35673 -0.35322 -0.35113 -0.34128 -0.32877 -0.32538 -0.31440 -0.31311 -0.30761 -0.30543 -0.29628 -0.28720 -0.27360 -0.27024 -0.24566 -0.24231 -0.23415 -0.22924 -0.21905 -0.07527 -0.04451 -0.04221 0.03457 0.04669 0.06411 0.07772 0.08252 0.09078 0.09803 0.09962 0.11084 0.11434 0.11753 0.12101 0.12561 0.13071 0.13625 0.13950 0.14208 0.14696 0.15618 0.16189 0.16511 0.16666 0.17566 0.18122 0.18393 0.19015 0.19471 0.20254 0.21159 0.21463 0.21888 0.22810 0.23298 0.23852 0.24637 0.24740 0.26093 0.27115 0.27687 0.28687 0.29340 0.30640 0.30974 0.32536 0.33876 0.34325 0.34974 0.35394 0.37041 0.37600 0.38013 0.38592 0.39256 0.40347 0.40494 0.41120 0.41717 0.42382 0.43819 0.45056 0.45693 0.47026 0.48140 0.48503 0.50155 0.50768 0.51573 0.52197 0.54041 0.54768 0.55389 0.56092 0.56464 0.58484 0.60533 0.61505 0.63264 0.64096 0.67090 0.69891 0.70657 0.74953 0.75159 0.77914 0.79290 0.80104 0.80563 0.81684 0.85382 0.88184 0.89355 0.91009 0.91710 0.91974 0.94056 0.94899 0.95751 0.96474 0.99937 1.00942 1.02497 1.03239 1.04268 1.06677 1.07507 1.10317 1.11199 1.12093 1.13151 1.14459 1.15815 1.16861 1.17971 1.19608 1.20772 1.22119 1.25309 1.26464 1.28390 1.28916 1.31147 1.34327 1.35846 1.41379 1.48654 1.49565 1.53820 1.60456 1.66654 1.75425 1.80421 22.38796 22.43368 22.53133 22.55985 22.59321 22.61140 22.64223 22.65113 22.67213 22.68067 22.68863 22.69888 22.73361 22.73832 41.41447 41.51062 41.53442 41.55889 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 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 H H H H H H -0.228434 -0.233096 -0.358919 -0.199391 0.314146 0.170948 -0.140072 -0.494672 -0.591606 -0.104047 -0.477878 0.481468 -0.807558 -0.428689 -0.582876 -0.559960 0.178087 -0.761781 0.284508 0.231497 0.227733 0.240761 0.244942 0.233506 0.212995 0.221208 0.233174 0.220354 0.268917 0.221642 0.212954 0.258395 0.260405 0.217259 0.208400 0.237134 0.224847 0.363697 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 -0.228434 -0.233096 0.004778 -0.199391 0.314146 0.170948 0.144436 -0.035443 -0.105903 0.129460 -0.043675 0.481468 -0.085113 0.005907 -0.064075 -0.134301 0.178087 -0.299801 0.00000 -1.92809247e+00 6.06944994e-01 -4.39193320e-01 1.71775844e+02 2.27878034e+00 1.50260268e+02 4.40476554e+00 8.55893918e+00 1.42928455e+02 -10.8515 -6.5071 0.0005 0.0006 0.0008 13.4700 66.1588 70.5313 91.5512 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 66.0832 70.3644 91.5462 104.5518 132.2826 159.4116 178.7278 197.9184 205.0392 221.4649 242.6262 256.1740 299.2625 309.8174 325.2298 337.6863 352.6754 369.9778 394.6726 418.2089 467.4951 472.8755 479.6770 517.0276 522.8296 541.2258 606.7908 611.0321 656.2509 681.1551 693.2457 721.7057 768.6414 773.2075 812.6444 827.0737 835.4615 845.9373 862.0079 876.1411 894.9793 905.7974 933.3917 940.0535 947.4580 968.5741 993.0160 1017.8873 1022.6143 1044.7601 1053.8645 1070.5348 1095.1524 1103.2020 1112.9764 1133.0640 1158.5093 1164.9760 1180.0455 1191.2836 1218.5958 1227.8401 1243.3197 1251.8959 1259.9390 1273.1741 1289.8074 1290.5925 1314.7878 1315.3603 1320.2804 1337.5305 1345.0464 1348.2367 1359.4332 1366.1872 1398.5548 1426.3500 1437.9991 1446.4093 1451.2114 1457.1244 1462.8802 1470.6306 1487.6447 1496.4640 1656.4812 1702.0279 2963.4927 2976.9337 2984.8404 2989.6701 2993.5945 3001.3702 3005.6164 3008.1246 3033.0353 3042.4243 3049.5214 3055.2768 3059.8535 3075.5436 3078.2312 3088.9736 3095.3967 3109.5114 3195.5687 3431.3764 5.9022 4.2823 5.4396 3.4879 3.6549 4.0979 2.9409 1.4739 1.5913 2.0788 4.0666 2.2325 2.6229 2.8181 3.3643 2.5198 2.6171 2.5942 2.7490 2.4647 3.0739 3.5627 3.4831 2.7183 3.4960 2.7542 5.2852 4.1461 5.0613 1.6038 2.1335 3.6020 3.2184 2.7355 3.2414 5.5060 2.7529 3.7689 1.8012 2.5151 2.1545 2.3057 1.9940 1.7642 1.4009 2.0574 1.7276 2.3250 1.9682 2.0947 2.0259 1.8757 2.5277 1.8737 1.6729 2.8693 1.5621 1.6527 1.9644 1.4558 2.2094 1.6309 1.6996 1.3559 1.1424 1.6955 1.6262 1.4960 1.4777 1.4542 1.4262 1.4311 1.7052 1.4848 1.4737 1.4350 1.1884 1.1660 1.0820 1.0883 1.0932 1.0989 1.0789 1.0749 1.0644 1.0578 5.2513 12.4345 1.0644 1.0598 1.0723 1.0421 1.0586 1.0721 1.0649 1.0616 1.1013 1.0964 1.1011 1.1025 1.0914 1.0952 1.0970 1.0978 1.0629 1.0984 1.1131 1.0685 0.0152 0.0125 0.0269 0.0225 0.0377 0.0614 0.0553 0.0340 0.0394 0.0601 0.1410 0.0863 0.1384 0.1594 0.2097 0.1693 0.1918 0.2092 0.2523 0.2540 0.3958 0.4694 0.4722 0.4281 0.5630 0.4753 1.1465 0.9120 1.2843 0.4384 0.6041 1.1054 1.1203 0.9636 1.2612 2.2191 1.1321 1.5891 0.7886 1.1375 1.0168 1.1146 1.0235 0.9186 0.7409 1.1372 1.0037 1.4193 1.2127 1.3471 1.3257 1.2665 1.7862 1.3436 1.2209 2.1704 1.2353 1.3215 1.6117 1.2173 1.9331 1.4486 1.5480 1.2520 1.0685 1.6193 1.5939 1.4681 1.5050 1.4824 1.4648 1.5084 1.8177 1.5902 1.6046 1.5780 1.3696 1.3976 1.3182 1.3415 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