Gaussian 09 GINC-KIMIK2019 CBGUSER 000242561 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:19,20,22,21,18,17,14,13,6,12,10,11,15,16,9,4,7,8,5,3,1,2/E:(1,2)(11,12)(13,14)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:45OONC3C3CC3C3C3CCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s6s8;s3;s3;s4s7;s5;s7s13;s1s10;s2s11;s8;s9;s15;s16;s17;s18s21;s6;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4937.inp" -scrdir="/scratch/" chk=000242561.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242561 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 16 16 14 12 12 12 12 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 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 15 44 16 45 7 10 11 5 6 12 8 13 9 23 24 12 14 9 17 18 15 25 26 16 27 28 29 14 30 31 19 32 20 33 21 34 22 35 36 37 38 39 40 41 22 42 43 1.435 0.9898 1.4526 0.9725 1.4212 1.4929 1.4857 1.4291 1.5132 1.3791 1.4651 1.3873 1.512 1.1065 1.1059 1.4244 1.4142 1.4323 1.3867 1.3827 1.5464 1.1149 1.1174 1.5442 1.1127 1.1247 1.0881 1.3995 1.0889 1.0868 1.5279 1.1151 1.522 1.1149 1.4075 1.0861 1.409 1.0862 1.0996 1.0948 1.0939 1.0965 1.0981 1.0977 1.3936 1.0885 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 15 16 7 7 10 5 5 6 4 4 8 4 4 4 9 9 23 3 3 12 5 5 9 6 6 8 3 3 3 15 15 25 3 3 3 16 16 27 4 4 7 5 5 14 7 7 13 1 1 1 10 10 19 2 2 2 11 11 20 8 8 21 9 9 22 15 15 15 36 36 37 16 16 16 39 39 40 17 17 22 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 44 45 10 11 11 6 12 12 8 13 13 9 23 24 23 24 24 12 14 14 9 17 17 8 18 18 15 25 26 25 26 26 16 27 28 27 28 28 7 29 29 14 30 30 13 31 31 10 19 32 19 32 32 11 20 33 20 33 33 21 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 21 43 43 111.2023 111.5451 118.2086 118.0138 112.6497 110.1326 121.4947 128.3726 108.474 119.712 131.8139 102.9714 111.7062 111.8795 111.78 111.8768 106.7391 119.8266 120.5825 119.3614 108.2768 131.3088 120.4144 110.145 129.0601 120.7949 110.5384 109.9231 111.0502 109.0643 109.6094 106.5583 114.2022 109.0031 107.671 110.6482 109.1879 105.746 118.8397 120.7525 120.4006 119.4174 120.6243 119.9581 121.1711 120.3069 118.5118 111.3257 108.5725 102.3872 110.6073 111.9406 111.7072 104.8972 110.6998 105.292 112.2531 111.7519 111.519 118.4789 121.0709 120.4502 118.4059 121.3566 120.2375 109.711 112.4782 112.0696 106.5518 107.5894 108.1771 111.9044 111.8517 111.549 107.4653 106.611 107.1592 120.985 119.1776 119.8375 120.9209 119.1679 119.9111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 45 45 45 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 6 6 12 12 5 5 5 12 12 12 5 5 6 6 4 4 13 13 4 4 8 8 4 4 23 23 24 24 3 3 14 14 3 3 12 12 5 5 17 17 5 5 9 9 6 6 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 30 30 1 1 1 10 10 10 32 32 32 2 2 2 11 11 11 33 33 33 8 8 34 34 9 9 35 35 17 17 42 42 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 15 15 15 16 16 16 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 9 9 12 12 12 12 14 14 14 14 9 9 9 9 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 19 32 11 20 33 12 14 12 14 15 25 26 15 25 26 16 27 28 16 27 28 8 13 8 13 9 23 24 9 23 24 7 29 7 29 9 17 9 17 14 30 14 30 8 18 8 18 8 18 4 29 4 29 13 31 13 31 6 18 6 18 21 34 21 34 22 35 22 35 1 19 32 1 19 32 1 19 32 2 20 33 2 20 33 2 20 33 7 31 7 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 42 22 42 21 43 21 43 18 43 18 43 -37.2587 84.7309 -157.0217 -147.2926 -25.9983 94.6543 25.9903 -159.5488 167.2841 -18.255 -146.9198 -26.4692 91.1961 69.821 -169.7284 -52.0631 -74.8173 49.4938 163.758 68.5195 -167.1694 -52.9051 -0.1249 179.7701 179.741 -0.3639 0.1543 -119.9458 120.4558 -179.6999 60.2 -59.3984 0.4194 179.4515 -179.7411 -0.709 0.0392 -179.9552 -179.8385 0.1672 0.4205 -179.7277 -179.7131 0.1387 -0.1298 179.9081 119.9195 -60.0426 -120.4332 59.6047 173.9897 -5.0459 -0.5391 -179.5747 -173.8696 4.9501 0.6169 179.4366 0.0616 -179.9727 -179.9434 0.0223 179.9713 -0.0777 -0.0225 179.9285 179.9544 -0.0133 -0.0042 -179.9719 -74.5351 164.6619 39.3891 164.5024 43.6995 -81.5734 48.1932 -72.6097 162.1174 -80.718 159.0137 32.8588 155.8546 35.5863 -90.5686 39.8655 -80.4029 153.4422 -0.5583 -179.3987 179.5889 0.7485 46.8078 -71.5994 166.2562 169.2344 50.8272 -71.3172 -65.361 176.2318 54.0875 60.6531 -59.9952 179.9972 177.4966 56.8484 -63.1592 -56.2224 -176.8706 63.1218 0.0054 179.9791 -179.9459 0.0277 -0.0131 -179.9849 179.955 -0.0168 0.0127 179.9843 -179.9608 0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13459 LenP2D= 42179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.75D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00271 0.00372 0.00435 0.00465 0.00663 0.00879 0.00929 0.01333 0.01356 0.01509 0.01595 0.01719 0.01823 0.01922 0.01990 0.02014 0.02039 0.02081 0.02086 0.02136 0.02162 0.02168 0.02177 0.02192 0.02237 0.02403 0.03504 0.04279 0.04469 0.04807 0.04866 0.05131 0.05448 0.05493 0.05545 0.05566 0.05648 0.05812 0.06494 0.07096 0.07147 0.07546 0.08428 0.08518 0.09303 0.09673 0.09933 0.13333 0.14663 0.15187 0.15747 0.15964 0.15996 0.16000 0.16000 0.16001 0.16002 0.16006 0.16030 0.16073 0.16120 0.16149 0.16349 0.17116 0.17833 0.20222 0.21988 0.22254 0.22379 0.22596 0.23033 0.23624 0.24107 0.24371 0.24576 0.24849 0.25042 0.25854 0.27106 0.29358 0.29584 0.29972 0.30380 0.31051 0.31115 0.31739 0.31883 0.32094 0.32174 0.32563 0.32970 0.33034 0.33240 0.33733 0.33866 0.33903 0.34046 0.34108 0.34308 0.34831 0.34910 0.34942 0.34989 0.35025 0.35131 0.35203 0.35260 0.35409 0.35715 0.36172 0.36943 0.38909 0.40229 0.41512 0.41952 0.43347 0.44122 0.45125 0.45846 0.46817 0.47361 0.47738 0.48305 0.50249 0.52675 0.53598 0.67358 0.82219 RFO step: Lambda=-1.25714259D-07. 1 2 0.00061483 0.00000037 0.00000034 0.00000021 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 R41 R42 R43 R44 R45 R46 R47 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 A80 A81 A82 A83 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 2.77234 1.90227 2.81210 1.86568 2.66643 2.80632 2.77831 2.69517 2.88517 2.64750 2.78198 2.66802 2.88469 2.09371 2.09382 2.71288 2.71508 2.70394 2.67143 2.65428 2.91949 2.09292 2.10451 2.92557 2.08898 2.08216 2.06527 2.66081 2.07175 2.06646 2.90673 2.10540 2.90251 2.09459 2.67409 2.07143 2.68222 2.07225 2.08421 2.08904 2.09004 2.09032 2.08768 2.08969 2.67788 2.07150 2.07090 1.94327 1.93766 2.06528 2.08727 2.09915 1.91544 2.12442 2.24331 1.90178 2.07507 2.30629 1.79717 1.95162 1.95327 1.95180 1.95242 1.85993 2.11272 2.11752 2.05279 1.89320 2.29163 2.09836 1.91718 2.26047 2.10554 2.02128 1.87453 1.93279 1.86848 1.88613 1.87450 1.99076 1.92294 1.91067 1.89180 1.88679 1.85573 2.09495 2.08111 2.10702 2.09309 2.10977 2.08033 2.12584 2.09826 2.05892 1.98079 1.86923 1.90167 1.92598 1.89479 1.88933 1.83065 1.93615 1.88838 1.96104 1.90960 1.93409 2.07577 2.10955 2.09786 2.07824 2.10877 2.09618 1.90088 1.93252 1.94516 1.88171 1.89833 1.90385 1.94391 1.93082 1.93133 1.88931 1.87352 1.89301 2.10745 2.08952 2.08622 2.10102 2.09249 2.08967 0.27831 2.40821 -1.83504 3.11889 -1.04296 1.08200 0.00497 3.12736 2.88047 -0.28032 -2.95472 -0.86835 1.17348 0.45484 2.54120 -1.70015 -1.24652 0.88549 2.92034 1.62374 -2.52743 -0.49258 0.00135 -3.13222 3.13749 0.00392 -0.00131 -2.09947 2.09841 -3.13698 1.04805 -1.03726 0.00908 -3.11764 -3.13907 0.01740 -0.00081 3.13991 3.13131 -0.01114 -0.00388 3.13806 -3.13525 0.00669 0.00081 -3.14027 2.09884 -1.04224 -2.09949 1.04261 3.10177 -0.05492 -0.02131 3.10518 -3.10135 0.02028 0.02168 -3.13988 -0.00005 3.14109 -3.14089 0.00025 -3.14025 0.00018 0.00039 3.14083 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0.00018 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00022 -0.00005 0.00020 0.00001 0.00005 0.00000 0.00005 0.00000 -0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00021 -0.00009 -0.00006 0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00005 0.00003 0.00003 0.00008 -0.00008 0.00004 -0.00007 -0.00001 0.00004 0.00003 -0.00008 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00005 -0.00003 -0.00021 0.00031 -0.00008 0.00008 -0.00015 -0.00007 0.00009 -0.00005 0.00011 0.00005 -0.00010 0.00005 0.00002 0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00031 0.00008 -0.00028 -0.00011 -0.00017 0.00017 0.00050 -0.00012 0.00013 -0.00008 -0.00017 -0.00021 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00004 -0.00007 0.00003 0.00014 -0.00001 -0.00003 -0.00006 -0.00007 -0.00018 0.00016 0.00009 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00172 -0.00161 -0.00152 0.00080 0.00094 0.00069 0.00071 0.00034 0.00017 -0.00019 -0.00017 -0.00044 -0.00052 0.00038 0.00011 0.00003 0.00029 0.00035 0.00034 -0.00028 -0.00021 -0.00022 0.00019 -0.00004 0.00029 0.00005 -0.00020 -0.00031 -0.00031 -0.00031 -0.00042 -0.00041 -0.00005 -0.00029 0.00006 -0.00018 -0.00010 -0.00023 0.00018 0.00005 -0.00004 0.00002 -0.00034 -0.00029 0.00014 0.00026 0.00028 0.00040 0.00026 0.00038 -0.00030 -0.00007 0.00005 0.00029 0.00031 0.00030 -0.00004 -0.00005 -0.00004 -0.00015 0.00008 -0.00003 0.00017 0.00019 0.00002 0.00004 -0.00011 -0.00012 0.00002 0.00002 0.00056 0.00033 0.00029 0.00068 0.00045 0.00041 0.00073 0.00050 0.00046 -0.00034 -0.00046 -0.00001 -0.00027 -0.00039 0.00006 -0.00041 -0.00053 -0.00008 0.00004 0.00005 -0.00002 -0.00001 -0.00100 -0.00097 -0.00101 -0.00064 -0.00060 -0.00064 -0.00080 -0.00077 -0.00080 0.00124 0.00130 0.00131 0.00173 0.00179 0.00180 0.00130 0.00137 0.00138 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00002 2.77249 1.90220 2.81192 1.86572 2.66649 2.80629 2.77830 2.69515 2.88517 2.64755 2.78198 2.66805 2.88471 2.09369 2.09383 2.71284 2.71512 2.70396 2.67142 2.65428 2.91928 2.09296 2.10448 2.92575 2.08894 2.08212 2.06528 2.66081 2.07175 2.06646 2.90695 2.10535 2.90272 2.09460 2.67413 2.07143 2.68227 2.07225 2.08418 2.08904 2.09007 2.09034 2.08768 2.08966 2.67785 2.07150 2.07090 1.94329 1.93787 2.06519 2.08720 2.09917 1.91541 2.12443 2.24332 1.90181 2.07502 2.30632 1.79720 1.95171 1.95319 1.95185 1.95235 1.85993 2.11276 2.11755 2.05271 1.89320 2.29164 2.09835 1.91715 2.26050 2.10553 2.02122 1.87458 1.93276 1.86827 1.88643 1.87442 1.99084 1.92279 1.91060 1.89189 1.88674 1.85584 2.09501 2.08101 2.10707 2.09311 2.10979 2.08029 2.12588 2.09827 2.05886 1.98110 1.86931 1.90138 1.92587 1.89463 1.88950 1.83115 1.93603 1.88850 1.96096 1.90943 1.93387 2.07579 2.10956 2.09784 2.07825 2.10879 2.09614 1.90081 1.93255 1.94530 1.88170 1.89830 1.90378 1.94384 1.93064 1.93149 1.88940 1.87353 1.89302 2.10744 2.08949 2.08626 2.10101 2.09246 2.08971 0.27659 2.40660 -1.83656 3.11969 -1.04201 1.08269 0.00567 3.12770 2.88064 -0.28051 -2.95489 -0.86879 1.17296 0.45521 2.54132 -1.70012 -1.24624 0.88584 2.92068 1.62347 -2.52764 -0.49280 0.00154 -3.13227 3.13778 0.00397 -0.00152 -2.09978 2.09810 -3.13728 1.04763 -1.03767 0.00903 -3.11793 -3.13901 0.01722 -0.00091 3.13968 3.13149 -0.01110 -0.00392 3.13807 -3.13559 0.00640 0.00095 -3.14001 2.09912 -1.04184 -2.09924 1.04299 3.10146 -0.05499 -0.02127 3.10546 -3.10103 0.02058 0.02164 -3.13993 -0.00008 3.14094 -3.14080 0.00022 -3.14008 0.00037 0.00042 3.14087 3.14026 -0.00088 -0.00064 3.14140 -1.35051 2.83441 0.76642 2.84313 0.74487 -1.32312 0.82886 -1.26940 2.94580 -1.10633 3.07179 0.91626 3.02791 0.92284 -1.23269 1.02311 -1.08195 3.04570 -0.00919 -3.13123 3.13201 0.00997 0.84207 -1.22411 2.93645 3.00629 0.94012 -1.18251 -1.20577 3.01124 0.88861 1.06956 -1.03252 -3.13098 3.11301 1.01093 -1.08753 -1.02836 -3.13044 1.05428 -0.00063 3.14052 -3.14109 0.00006 0.00043 -3.14082 3.14158 0.00032 0.00021 3.14146 -3.14094 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.002985 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.059147e-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 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 15 44 16 45 7 10 11 5 6 12 8 13 9 23 24 12 14 9 17 18 15 25 26 16 27 28 29 14 30 31 19 32 20 33 21 34 22 35 36 37 38 39 40 41 22 42 43 1.4671 1.0066 1.4881 0.9873 1.411 1.485 1.4702 1.4262 1.5268 1.401 1.4722 1.4119 1.5265 1.1079 1.108 1.4356 1.4368 1.4309 1.4137 1.4046 1.5449 1.1075 1.1137 1.5481 1.1054 1.1018 1.0929 1.408 1.0963 1.0935 1.5382 1.1141 1.5359 1.1084 1.4151 1.0962 1.4194 1.0966 1.1029 1.1055 1.106 1.1061 1.1048 1.1058 1.4171 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A80 A81 A82 A83 15 16 7 7 10 5 5 6 4 4 8 4 4 4 9 9 23 3 3 12 5 5 9 6 6 8 3 3 3 15 15 25 3 3 3 16 16 27 4 4 7 5 5 14 7 7 13 1 1 1 10 10 19 2 2 2 11 11 20 8 8 21 9 9 22 15 15 15 36 36 37 16 16 16 39 39 40 17 17 22 18 18 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 44 45 10 11 11 6 12 12 8 13 13 9 23 24 23 24 24 12 14 14 9 17 17 8 18 18 15 25 26 25 26 26 16 27 28 27 28 28 7 29 29 14 30 30 13 31 31 10 19 32 19 32 32 11 20 33 20 33 33 21 34 34 22 35 35 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 21 43 43 111.3411 111.0199 118.3319 119.5915 120.2726 109.7466 121.7202 128.5324 108.9642 118.893 132.1408 102.9704 111.8198 111.9142 111.8301 111.8655 106.5663 121.0501 121.3249 117.6162 108.4725 131.3006 120.2269 109.8462 129.5152 120.6386 115.8105 107.4028 110.7408 107.056 108.0671 107.401 114.0619 110.1764 109.4732 108.3922 108.105 106.3257 120.032 119.2389 120.7236 119.9251 120.881 119.1939 121.8014 120.2217 117.9674 113.4908 107.099 108.9574 110.3506 108.5637 108.2508 104.8884 110.9334 108.1961 112.3596 109.412 110.8149 118.9326 120.8686 120.1987 119.0743 120.8234 120.1023 108.9127 110.7251 111.4497 107.8138 108.7663 109.0823 111.3779 110.6281 110.6571 108.2495 107.3446 108.4617 120.748 119.7204 119.5316 120.3796 119.8911 119.7293 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 44 44 44 45 45 45 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 6 6 12 12 5 5 5 12 12 12 5 5 6 6 4 4 13 13 4 4 8 8 4 4 23 23 24 24 3 3 14 14 3 3 12 12 5 5 17 17 5 5 9 9 6 6 8 8 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 30 30 1 1 1 10 10 10 32 32 32 2 2 2 11 11 11 33 33 33 8 8 34 34 9 9 35 35 17 17 42 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 15 15 15 16 16 16 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 9 9 12 12 12 12 14 14 14 14 9 9 9 9 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 19 32 11 20 33 12 14 12 14 15 25 26 15 25 26 16 27 28 16 27 28 8 13 8 13 9 23 24 9 23 24 7 29 7 29 9 17 9 17 14 30 14 30 8 18 8 18 8 18 4 29 4 29 13 31 13 31 6 18 6 18 21 34 21 34 22 35 22 35 1 19 32 1 19 32 1 19 32 2 20 33 2 20 33 2 20 33 7 31 7 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 22 42 22 42 21 43 21 43 18 43 18 15.9461 137.9802 -105.1401 178.6992 -59.757 61.9941 0.2847 179.1846 165.0388 -16.0612 -169.2929 -49.7529 67.2357 26.0602 145.6002 -97.4111 -71.4205 50.7348 167.3231 93.0337 -144.811 -28.2227 0.0774 -179.4632 179.7652 0.2245 -0.0752 -120.2908 120.2298 -179.7356 60.0488 -59.4307 0.5202 -178.6275 -179.8555 0.9968 -0.0467 179.9038 179.4109 -0.6385 -0.2222 179.7974 -179.6364 0.3833 0.0463 -179.9244 120.2548 -59.7159 -120.2921 59.7372 177.7182 -3.147 -1.2212 177.9136 -177.694 1.1617 1.2424 -179.9019 -0.0026 179.9711 -179.9596 0.0141 -179.9232 0.0105 0.0225 179.9562 179.93 -0.0438 -0.0379 179.9882 -77.4106 162.3811 43.8964 162.8603 42.6521 -75.8327 47.4485 -72.7597 168.7555 -63.3684 176.0269 52.4984 173.5016 52.897 -70.6316 58.6436 -61.961 174.5104 -0.5287 -179.4092 179.452 0.5715 48.3045 -70.0806 168.3038 172.2842 53.8991 -67.7164 -69.0399 172.5751 50.9595 61.2101 -59.2334 -179.4674 178.263 57.8195 -62.4145 -58.9956 -179.4391 60.3269 -0.0351 179.9395 -179.9693 0.0053 0.0253 -179.9573 179.9994 0.0168 0.0113 179.994 -179.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:19,20,22,21,18,17,14,13,6,12,10,11,15,16,9,4,7,8,5,3,1,2/E:(1,2)(11,12)(13,14)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:45OONC3C3CC3C3C3CCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s6s8;s3;s3;s4s7;s5;s7s13;s1s10;s2s11;s8;s9;s15;s16;s17;s18s21;s6;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929131 0.000000 3.076221 3.094751 0.000000 6.584252 6.185035 3.709744 0.000000 7.285641 6.573084 4.230432 1.429139 0.000000 7.739868 7.463939 5.061341 1.513217 2.412668 0.000000 4.483700 4.061885 1.421158 2.413700 2.812952 3.867563 0.000000 8.702963 7.967429 5.670177 2.348564 1.465057 2.414420 4.255376 0.000000 8.941524 8.427058 6.065335 2.367103 2.348206 1.512017 4.721978 1.432312 0.000000 2.462651 2.961441 1.492861 4.266845 5.138262 5.355373 2.500801 6.486114 6.595805 0.000000 2.925823 2.376523 1.485701 4.903147 5.109538 6.344082 2.492066 6.573221 7.188525 2.478747 0.000000 5.220834 5.024814 2.462177 1.379098 2.450234 2.604360 1.424408 3.662505 3.723341 2.893781 3.795245 0.000000 6.796632 5.895311 3.746099 2.435682 1.387336 3.721718 2.451029 2.604096 3.713830 4.940932 4.266208 2.837384 0.000000 5.451608 4.622794 2.462685 2.783177 2.406379 4.281367 1.414218 3.827844 4.698341 3.783656 2.868211 2.450379 1.399520 0.000000 1.435049 3.506903 2.497936 5.538998 6.422160 6.560242 3.746074 7.769908 7.846179 1.546365 3.066957 4.169828 6.169104 4.945456 0.000000 3.584932 1.452584 2.544190 5.430736 5.555134 6.834537 3.224206 6.961516 7.612217 3.117133 1.544193 4.424302 4.689236 3.422685 3.937935 0.000000 9.865963 8.970853 6.796472 3.711314 2.598372 3.726885 5.385513 1.386706 2.446527 7.731658 7.533980 4.977875 3.305411 4.682426 9.013387 7.853086 0.000000 10.273594 9.762369 7.436455 3.729370 3.661832 2.613982 6.102891 2.447708 1.382709 7.906828 8.570919 5.060574 4.980395 6.049485 9.136557 8.965680 2.842245 0.000000 2.406353 4.463084 3.828411 6.285806 7.372246 7.045299 4.895199 8.614301 8.459180 2.527618 4.524607 4.961797 7.334417 6.213943 1.527895 5.178960 9.931916 9.656493 0.000000 4.590671 2.447288 3.851719 6.577202 6.431816 8.028273 4.411611 7.787090 8.626678 4.586652 2.545760 5.716158 5.344876 4.191785 5.218233 1.521951 8.484619 9.961297 6.505709 0.000000 11.097999 10.246890 8.052095 4.693939 3.822970 4.279376 6.635414 2.401115 2.782958 8.883177 8.874115 6.044178 4.687684 6.044638 10.164407 9.183007 1.407495 2.438332 10.975691 9.852772 0.000000 11.278828 10.596558 8.325701 4.701785 4.229131 3.854746 6.934089 2.786292 2.398061 8.959376 9.324921 6.078634 5.365323 6.613729 10.219126 9.670494 2.437809 1.408980 10.855460 10.509461 1.393636 0.000000 7.815762 7.943741 5.333489 2.180058 3.172311 1.106487 4.289228 3.174683 2.179917 5.528757 6.708867 2.973454 4.409281 4.851036 6.536697 7.386640 4.417074 2.985366 6.908613 8.634038 4.850864 4.282652 0.000000 7.868132 7.447999 5.376432 2.181766 3.176893 1.105901 4.291682 3.178542 2.180672 5.420765 6.668745 2.971349 4.415785 4.854395 6.682296 6.978460 4.421202 2.984144 6.993509 8.238556 4.853498 4.283075 1.775443 0.000000 3.395421 3.926238 2.146152 3.718973 4.826638 4.576222 2.606060 6.044897 5.933524 1.114907 3.432862 2.399864 4.937362 4.011902 2.181860 4.037988 7.367972 7.179180 2.640212 5.538157 8.407352 8.327797 4.662685 4.557693 0.000000 2.643577 2.236563 2.162324 4.769893 5.581043 5.834550 3.048734 6.909714 7.039353 1.117429 2.700427 3.475209 5.339650 4.189732 2.190825 2.741977 8.121868 8.333025 2.881111 4.229230 9.272843 9.365148 6.154573 5.735370 1.789348 0.000000 3.808629 3.325385 2.126483 5.010685 4.942309 6.505349 2.700744 6.375118 7.163783 3.420797 1.112679 4.105347 3.897207 2.568082 3.945624 2.198717 7.193278 8.534536 5.453206 2.645288 8.571751 9.156051 6.876034 6.982013 4.257903 3.766160 0.000000 2.090941 2.457956 2.118191 5.783773 6.103396 7.171067 3.395192 7.567123 8.110749 2.652392 1.124709 4.578180 5.304824 3.908109 2.627851 2.188868 8.560042 9.490377 4.090589 2.968957 9.889260 10.298038 7.417091 7.483182 3.715520 2.914263 1.783884 0.000000 4.928405 5.094336 2.699643 2.149503 3.439728 2.885816 2.186644 4.495906 4.259262 2.552869 4.152645 1.088068 3.925403 3.440028 3.706675 4.793985 5.860393 5.491908 4.208802 6.212422 6.808741 6.657311 3.001663 3.002146 1.704695 3.177375 4.666440 4.743112 0.000000 7.594432 6.529034 4.619116 3.430601 2.156233 4.568476 3.434256 2.922891 4.252422 5.900226 4.887427 3.926228 1.088857 2.160142 7.086615 5.210232 3.150172 5.369373 8.320017 5.586726 4.551854 5.476839 5.274135 5.282655 5.981606 6.250058 4.333220 5.925753 5.014240 0.000000 5.355978 4.370943 2.702374 3.869850 3.382101 5.365970 2.175364 4.731350 5.716715 4.132079 2.510679 3.439767 2.142827 1.086758 5.128450 3.010726 5.408376 7.043882 6.523865 3.439527 6.806599 7.505108 5.920199 5.927871 4.610033 4.453537 1.894567 3.525801 4.346441 2.462070 0.000000 1.997357 4.286158 2.640674 5.549153 6.367124 6.577112 3.803593 7.695746 7.807657 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7.064448 5.156961 8.762964 8.527191 2.736183 4.955532 5.102446 7.609786 6.541958 2.188963 5.623312 10.128770 9.706123 1.105473 6.781104 11.138810 10.954694 6.912257 6.930107 2.798770 2.627799 5.884407 4.568884 4.275794 8.624743 6.933473 3.090125 6.170257 10.501584 9.772143 1.784513 0.000000 3.389477 5.546957 4.122736 6.372107 7.443326 7.091758 5.066179 8.649432 8.487254 2.859522 4.908415 5.105467 7.428917 6.366732 2.198511 5.998691 9.972947 9.678562 1.106003 7.089479 11.004060 10.876962 6.763652 7.221092 2.488677 3.375830 5.587109 4.449210 4.411410 8.402857 6.712105 2.461357 6.580903 10.302890 9.795610 1.795697 1.801319 0.000000 4.946217 2.778272 4.717418 7.322242 7.216074 8.711684 5.281758 8.513987 9.315070 5.571795 3.528498 6.474219 6.179136 5.120446 5.725361 2.195747 9.201797 10.630632 7.164875 1.106147 10.535792 11.185885 9.396916 8.783217 6.597346 5.586604 3.769525 3.800515 6.914890 6.390065 4.467403 5.820711 2.545193 8.846482 11.329257 7.463625 7.406833 7.915091 0.000000 3.912683 2.750735 4.200057 7.482525 7.526036 8.927222 5.136857 8.941088 9.686145 4.914124 2.804059 6.428735 6.474743 5.195345 4.674455 2.185224 9.745055 11.066561 6.111027 1.104755 11.122614 11.723018 9.430946 9.101448 5.918100 5.200289 3.044037 2.590894 6.759062 6.797985 4.487598 4.538363 3.108476 9.428011 11.726420 6.260301 6.568665 6.825590 1.791483 0.000000 5.138082 3.452385 4.186532 6.842413 6.564759 8.336045 4.676567 7.898879 8.841448 5.334934 2.841420 6.049217 5.342376 4.247880 5.540278 2.186391 8.510212 10.186562 7.070903 1.105816 9.904984 10.663734 8.941423 8.630714 6.214252 5.675112 2.560882 3.210665 6.649852 5.435113 3.343870 5.332456 2.542574 8.052836 10.965906 7.430011 7.520651 7.621279 1.782051 1.793610 0.000000 12.170352 10.719130 9.050078 5.778435 4.787742 5.424067 7.643851 3.431478 3.914698 9.924788 9.785431 7.126387 5.494669 6.894984 11.408743 9.939439 2.177636 3.449859 12.231174 10.876682 1.096191 2.177401 5.982298 5.984108 9.648633 9.952195 9.477117 10.827951 7.917631 5.175856 7.551236 11.535041 8.992255 2.509893 4.352935 13.288368 12.183652 12.023597 11.178490 11.827025 10.506959 0.000000 12.409198 11.242416 9.495192 5.798061 5.368850 4.820816 8.116176 3.919355 3.428480 10.033279 10.514031 7.189803 6.523329 7.788017 11.553697 10.744196 3.450079 2.183085 12.097615 11.916530 2.179276 1.095871 5.144796 5.146299 9.590218 9.920226 10.421022 11.492757 7.688291 6.605049 8.672365 11.833376 9.849243 4.352345 2.515489 13.195886 11.883580 11.815997 12.240996 12.807977 11.743275 2.500838 0.000000 1.006639 1.707201 2.923699 6.244359 6.915115 7.409159 4.165339 8.316565 8.578944 2.516057 2.662776 4.912630 6.417515 5.112953 2.059236 2.690627 9.479911 9.924355 3.211378 3.565390 10.714644 10.916235 7.707364 7.358599 3.576167 2.459895 3.724588 2.241243 4.699505 7.203058 5.066474 2.706468 3.530473 9.541222 10.310054 3.510045 3.372051 4.139673 4.100115 3.333737 4.467695 11.631575 11.956020 0.000000 3.457815 0.987276 3.821903 6.318625 6.684215 7.498310 4.503263 7.976382 8.405275 4.087712 3.295818 5.295120 6.080883 4.989394 4.344214 2.059883 8.955389 9.696999 5.532162 2.700441 10.179783 10.514790 8.115572 7.321889 5.156640 3.673165 4.163932 3.524981 5.383575 6.675449 4.850487 4.912347 2.415705 8.908043 10.188934 5.928806 5.454412 6.405762 2.574240 3.049992 3.715906 10.996722 11.537933 2.460896 0.000000 0.6180364 0.1214677 0.1067392 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= 254 254 254 255 255 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13411 LenP2D= 41933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.83D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.355188364824 -941.480014290724 -0.124825925900 -941.720870981611 -0.240856690887 -941.737934522014 -0.017063540403 -941.753701151825 -0.015766629811 -941.756478470010 -0.002777318186 -941.756539723737 -0.000061253726 -941.756560222000 -0.000020498263 -941.756518998156 0.000041223844 -941.756519188517 -0.000000190361 -941.756519414631 -0.000000226113 -941.756519682410 -0.000000267779 -941.756519707531 -0.000000025122 -941.756519708823 -0.000000001291 -941.756519708985 -0.000000000162 -941.756519709003 -0.000000000018 -941.756519709 16 9.377922181004e+02 -5.672385253640e+03 2.053322964603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.08835522e-01 -7.98370956e-01 8.24324314e-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 39 40 41 42 43 44 45 8 8 7 6 6 6 6 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 1 1 1 0.027416468 -0.012354974 -0.007695084 0.016368760 0.019335897 0.009483554 0.002254481 -0.006437906 0.014928725 -0.009194200 -0.003311861 0.000526023 -0.010684237 0.011842528 0.006909598 0.000677410 0.004066985 0.001663829 0.015574174 0.009831657 -0.003357187 0.011734104 0.013025380 0.005651977 0.009847789 -0.003240789 -0.002717035 -0.006812661 0.007813148 -0.007154148 -0.000430328 0.003679882 -0.018475368 0.004987765 -0.000888104 -0.000812012 0.002900608 -0.008922313 -0.004545103 -0.000458518 -0.006780896 -0.002971621 -0.008204691 0.008814393 0.004356213 -0.010456624 -0.001267139 -0.004091690 -0.007505434 -0.008608493 -0.003737452 -0.006625056 0.002398941 0.001862776 0.002510397 0.009198074 -0.003878067 -0.001125729 -0.005551057 -0.003042649 -0.001460120 -0.012090589 -0.006172149 -0.010786549 0.008073018 0.005313282 -0.000036379 0.001174390 0.000044567 0.000132966 0.000694815 0.001194869 0.009902668 -0.005221829 -0.005785178 -0.000886491 0.002877793 -0.004107735 0.001602940 0.002540921 0.005927608 -0.010667869 -0.006731735 0.006226578 -0.003398104 0.002546789 0.000546222 -0.000834537 -0.004508548 -0.002152625 0.001138858 -0.002730278 -0.001009427 -0.006104164 0.001329113 0.008927630 -0.001835466 -0.002529072 -0.008801229 0.001166667 -0.005843060 -0.003132837 -0.001760774 0.005738301 0.003173933 0.002078292 0.000638982 -0.002721166 -0.000353216 -0.004481319 0.007424078 -0.006732460 0.005114713 0.000323739 0.001221011 -0.003687683 0.006454132 0.003979664 0.003210998 -0.003097648 -0.004212705 -0.001470275 -0.002056964 -0.004236716 -0.003083229 -0.001181726 -0.005527507 0.000245771 0.000714763 -0.002597426 -0.003885683 0.003221152 0.007432942 -0.010565658 0.007820853 0.027416468 0.006831594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.776462336150 -941.776533514483 -0.000071178334 -941.776533421857 0.000000092627 -941.776469812744 0.000063609113 -941.776470105838 -0.000000293094 -941.776470270921 -0.000000165083 -941.776470428883 -0.000000157962 -941.776470460857 -0.000000031974 -941.776470461044 -0.000000000187 -941.776470461182 -0.000000000138 -941.776470461155 0.000000000027 -941.776470461 11 9.369669116715e+02 -5.646398114793e+03 2.040668955330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789317 -18.721368 -14.018527 -9.971061 -9.944042 -9.942731 -9.938587 -9.927331 -9.907124 -9.904507 -9.902053 -9.901840 -9.901175 -9.899638 -9.896480 -9.896371 -9.896257 -9.895195 -9.894957 -9.893811 -9.893056 -9.876425 -0.953240 -0.895896 -0.862368 -0.796324 -0.755165 -0.723845 -0.716189 -0.691941 -0.682162 -0.665714 -0.646728 -0.637824 -0.614113 -0.599084 -0.565004 -0.555221 -0.525793 -0.516745 -0.514187 -0.504003 -0.490499 -0.460309 -0.452494 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5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13229 0.85954 0.93665 0.91630 1.13548 1.09952 1.21828 0.43891 0.31553 0.43626 1.13228 0.85962 0.93282 0.91864 1.29522 1.14094 1.02010 0.51220 0.42659 0.27425 1.15910 0.83114 0.80562 0.74099 0.93425 0.98052 1.17272 0.04610 0.12829 0.34647 1.17439 0.81367 0.75171 0.45104 0.92249 0.86101 0.79744 -0.11427 -0.07005 0.09520 1.17429 0.81376 0.74860 0.45863 0.90302 0.88393 0.84120 -0.05236 -0.06433 0.10827 1.17421 0.81413 0.72006 0.69181 0.86123 0.91584 0.92188 0.19476 0.18805 0.22255 1.17440 0.81406 0.76409 0.32663 0.83549 0.89818 0.83463 -0.08868 -0.06115 0.07271 1.17436 0.81372 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0.91549 0.19524 0.16681 0.21276 1.17442 0.81414 0.75464 0.52222 0.92003 0.87588 0.80506 0.06521 0.12114 0.18395 1.17441 0.81417 0.75400 0.52092 0.92889 0.86609 0.80804 0.14432 0.05460 0.17888 0.50585 0.25216 0.50592 0.25290 0.51473 0.26967 0.51028 0.26607 0.51506 0.26733 0.51243 0.19505 0.51871 0.22415 0.51703 0.25025 0.51979 0.26189 0.51667 0.29892 0.51652 0.24152 0.51684 0.24871 0.51683 0.24556 0.50811 0.24841 0.50978 0.27794 0.51006 0.29315 0.50932 0.27607 0.50699 0.25482 0.50727 0.27318 0.51652 0.26229 0.51636 0.26189 0.45793 0.15308 0.48243 0.15076 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 39 40 41 42 43 44 45 O O N C C C C 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 H H H -0.488761 -0.512667 -0.145214 0.317374 0.184979 -0.704507 0.429632 0.186620 0.270174 -0.397568 -0.518723 -0.612252 -0.432760 -0.372601 -0.048634 0.002141 -0.404805 -0.428106 -0.709568 -0.696541 -0.236684 -0.244317 0.241991 0.241180 0.215599 0.223651 0.217605 0.292515 0.257138 0.232714 0.218328 0.184411 0.241954 0.234449 0.237613 0.243473 0.212276 0.196792 0.214617 0.238188 0.219549 0.221195 0.221751 0.388987 0.366811 0.00000 3.07774045e-01 -9.62236823e-01 1.87823390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7823 -2.4458 0.4774 2.6118 -143.2360 -116.5969 -128.8969 -15.8828 -3.0021 3.0782 -13.6594 12.9797 0.6797 -15.8828 -3.0021 3.0782 -199.5011 -9.7992 0.6328 7.1737 -75.2584 -9.5308 10.8965 -11.5694 -4.1837 -40.6590 -11258.2254 -1997.4454 -528.1400 -590.9630 -139.0137 -305.2940 -179.6899 62.3439 -194.6450 -1975.3944 -1865.4684 -394.3711 -66.0682 44.9114 -152.1421 0 -941.7764705 6.67E-9 2.253E-5 -10.1554419,9.6501238,0.5053181,-11.8084742,-2.2320017,2.2885839 C01 [X(C19H23N1O2)] 0.307774 -0.9622368 0.1878234 @ 0.000049260 -0.000015545 -0.000017128 -0.000014838 -0.000103886 -0.000012656 0.000034248 0.000014788 -0.000021802 -0.000013819 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-0.000006504 -0.000002164 -0.000001827 -0.000013185 -0.000012783 0.000008723 -0.000001255 -0.000007041 -0.000015000 -0.000001496 0.000000202 0.000003787 -0.000001875 0.000000352 0.000002070 -0.000006739 -0.000008499 0.000000508 -0.000003210 0.000004324 -0.000001940 0.000002772 0.000013829 0.000001566 -0.000013881 -0.000009148 0.000004122 -0.000008619 0.000012258 0.000006893 0.000011502 0.000002653 -0.000000705 -0.000000529 0.000000410 -0.000000382 -0.000000725 0.000005716 0.000002364 0.000004953 0.000016809 -0.000000474 0.000007747 0.000013120 0.000023711 274.2087999999998 AuxInfo=1/0/N:19,20,22,21,18,17,14,13,6,12,10,11,15,16,9,4,7,8,5,3,1,2/E:(1,2)(11,12)(13,14)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:45OONC3C3CC3C3C3CCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s6s8;s3;s3;s4s7;s5;s7s13;s1s10;s2s11;s8;s9;s15;s16;s17;s18s21;s6;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000242561 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:19,20,22,21,18,17,14,13,6,12,10,11,15,16,9,4,7,8,5,3,1,2/E:(1,2)(11,12)(13,14)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:45OONC3C3CC3C3C3CCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s6s8;s3;s3;s4s7;s5;s7s13;s1s10;s2s11;s8;s9;s15;s16;s17;s18s21;s6;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20545.inp" -scrdir="/scratch/" chk=000242561-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242561 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 16 16 14 12 12 12 12 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 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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| 0.000297 0.000061 0.073427 0.019419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.056025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.9857686558 266 620 266 80 80 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 45 45 45 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 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:19,20,22,21,18,17,14,13,6,12,10,11,15,16,9,4,7,8,5,3,1,2/E:(1,2)(11,12)(13,14)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:45OONC3C3CC3C3C3CCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s6s8;s3;s3;s4s7;s5;s7s13;s1s10;s2s11;s8;s9;s15;s16;s17;s18s21;s6;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.704205 0.000000 3.243639 2.922361 0.000000 6.636037 5.789520 3.750762 0.000000 7.398187 6.212984 4.280084 1.426221 0.000000 7.748962 7.033178 5.112975 1.526767 2.415887 0.000000 4.581096 3.776654 1.411015 2.457018 2.869531 3.920259 0.000000 8.801226 7.577958 5.728111 2.359241 1.472160 2.420886 4.319790 0.000000 8.993255 8.002991 6.129408 2.389032 2.355734 1.526514 4.790107 1.430862 0.000000 2.519111 3.197817 1.485041 4.257764 5.158560 5.338068 2.487003 6.507697 6.605330 0.000000 3.120445 2.407292 1.470219 4.939258 5.167315 6.387344 2.490249 6.637219 7.249467 2.562849 0.000000 5.251117 4.654926 2.478204 1.400999 2.469419 2.637958 1.435594 3.695009 3.767475 2.857296 3.803311 0.000000 6.952476 5.592896 3.774780 2.444035 1.411857 3.745916 2.485761 2.636233 3.745971 4.971710 4.309938 2.845350 0.000000 5.629659 4.386102 2.482573 2.803545 2.441182 4.316057 1.436757 3.868792 4.742271 3.823419 2.905595 2.457117 1.408040 0.000000 1.467060 3.441955 2.567096 5.782097 6.631339 6.847012 3.855552 8.007011 8.128242 1.544925 2.962617 4.385672 6.307277 5.042311 0.000000 3.520078 1.488101 2.532654 5.402586 5.523956 6.812512 3.198201 6.927840 7.586784 3.458030 1.548142 4.399537 4.635121 3.382423 3.890880 0.000000 10.008380 8.614586 6.874688 3.747184 2.629222 3.760454 5.470366 1.413658 2.466252 7.785434 7.620698 5.033422 3.352534 4.739007 9.257054 7.829558 0.000000 10.331834 9.340140 7.523357 3.774347 3.689641 2.651723 6.193074 2.463467 1.404585 7.936148 8.653195 5.128473 5.031637 6.113656 9.453785 8.956995 2.858370 0.000000 2.417693 4.727676 3.869845 6.493179 7.539420 7.304147 4.973263 8.810704 8.707779 2.530932 4.482851 5.144219 7.436123 6.282369 1.538177 5.370924 10.134949 9.943420 0.000000 4.314171 2.491347 3.884303 6.783333 6.713253 8.230679 4.565386 8.084501 8.886211 4.813686 2.562231 5.856129 5.636832 4.449465 4.925155 1.535944 8.829654 10.244390 6.418955 0.000000 11.228364 9.871328 8.142511 4.744756 3.862702 4.328984 6.732058 2.436467 2.818573 8.942065 8.968792 6.115270 4.743467 6.110879 10.441153 9.166250 1.415066 2.461117 11.214499 10.199500 0.000000 11.376650 10.196900 8.425884 4.759283 4.274580 3.904540 7.039371 2.823532 2.434141 9.011497 9.425447 6.158221 5.432692 6.692150 10.532183 9.668066 2.461897 1.419369 11.133211 10.838860 1.417075 0.000000 7.910696 7.562310 5.398138 2.194547 3.179815 1.107945 4.339174 3.184528 2.194453 5.435634 6.765065 3.006173 4.439376 4.890078 6.859609 7.385374 4.453065 3.021492 7.128540 8.827366 4.902095 4.330996 0.000000 7.737125 6.957535 5.413135 2.195768 3.180385 1.108000 4.340094 3.185163 2.194937 5.461407 6.691372 3.004184 4.435624 4.884884 6.958238 6.944084 4.454095 3.022193 7.329833 8.402486 4.903531 4.332291 1.776301 0.000000 3.417433 4.285447 2.101377 3.951608 4.990793 4.862161 2.672674 6.239570 6.190888 1.107523 3.388817 2.634537 5.018256 4.049234 2.148749 4.438255 7.560996 7.468767 2.595638 5.800232 8.637157 8.601281 4.755378 5.072458 0.000000 2.670317 2.954250 2.148712 4.261049 5.270524 5.192668 2.850258 6.541597 6.516958 1.113660 3.147313 2.922703 5.234029 4.202619 2.166611 3.580197 7.853424 7.800436 2.859625 5.015031 8.946374 8.927340 5.389721 5.091052 1.790129 0.000000 4.106480 3.370677 2.122420 5.098005 5.062409 6.604037 2.732081 6.506317 7.287944 3.414284 1.105438 4.150895 4.002393 2.653488 3.824231 2.167645 7.348679 8.681786 5.310039 2.734382 8.735646 9.325868 6.982583 7.059447 4.037381 4.114937 0.000000 2.438778 2.600700 2.110838 5.825182 6.168309 7.219459 3.390329 7.640058 8.179714 2.657899 1.101831 4.587634 5.356855 3.949089 2.431664 2.161239 8.658159 9.581719 3.947048 2.800142 9.995999 10.409127 7.491323 7.496538 3.514346 3.338900 1.766572 0.000000 4.914549 4.732611 2.735653 2.157079 3.449934 2.896012 2.204196 4.513315 4.283459 2.502689 4.171513 1.092892 3.937740 3.459655 3.987040 4.794679 5.903928 5.539544 4.466716 6.306732 6.865830 6.717576 3.019161 3.004044 2.094833 2.384967 4.716150 4.763497 0.000000 7.775421 6.255481 4.646449 3.448104 2.187272 4.602997 3.468971 2.966145 4.293756 5.942554 4.931822 3.941529 1.096324 2.165733 7.201472 5.143577 3.203636 5.427993 8.401119 5.907701 4.612478 5.551814 5.316138 5.311663 6.038354 6.236178 4.440207 5.980942 5.033981 0.000000 5.607372 4.260400 2.733274 3.896817 3.418359 5.406502 2.200386 4.771888 5.761927 4.207811 2.572585 3.457066 2.150007 1.093521 5.178874 2.988307 5.459288 7.107722 6.556587 3.739771 6.866259 7.580567 5.967852 5.964165 4.597652 4.684925 1.999752 3.589938 4.381348 2.455651 0.000000 2.110811 3.958605 2.711267 6.096051 6.796720 7.253596 4.020656 8.199800 8.442575 2.173481 2.843239 4.748039 6.328192 5.024811 1.114128 4.054273 9.379531 9.788697 2.163484 4.887154 10.608947 10.794591 7.223283 7.518058 2.576312 3.077325 3.445776 2.127427 4.521804 7.136824 5.009694 0.000000 4.396466 2.114980 2.741613 4.779534 4.752500 6.170240 2.887053 6.086850 6.806016 3.823628 2.183104 3.994312 3.872878 2.812966 4.603711 1.108407 6.924345 8.143432 6.028604 2.190348 8.244690 8.783022 6.866138 6.290777 4.686308 3.813062 2.568563 3.077667 4.549675 4.338178 2.541106 4.837195 0.000000 10.105749 8.583307 6.936490 4.283526 2.952320 4.608763 5.577376 2.188625 3.465652 8.009481 7.488370 5.419491 3.197221 4.597718 9.420744 7.647823 1.096154 3.954506 10.424493 8.489276 2.182752 3.453904 5.320575 5.321819 7.882949 8.151188 7.088314 8.541840 6.393002 2.696782 5.125181 9.457121 6.732937 0.000000 10.666639 9.834223 8.039751 4.326674 4.534909 2.947223 6.783642 3.462330 2.180321 8.267988 9.262160 5.575978 5.925300 6.893108 9.761142 9.589084 3.954935 1.096589 10.094621 10.943999 3.453801 2.185953 3.067569 3.067908 7.727370 8.061970 9.382279 10.136750 5.789405 6.419431 7.930248 10.164773 8.820814 5.051055 0.000000 2.554109 5.175290 4.704980 7.564558 8.568705 8.404164 5.916346 9.869087 9.801079 3.478676 5.060059 6.200453 8.379937 7.162423 2.163829 5.885026 11.176505 11.044009 1.102915 6.738689 12.281772 12.226254 8.228166 8.419312 3.658204 3.789529 5.868565 4.327919 5.555741 9.305927 7.321876 2.540960 6.670462 11.425289 11.196619 0.000000 2.760512 4.768508 4.200571 6.406332 7.564608 7.064448 5.156961 8.762964 8.527192 2.736183 4.955532 5.102446 7.609786 6.541958 2.188963 5.623312 10.128770 9.706123 1.105473 6.781104 11.138810 10.954694 6.912256 6.930107 2.798769 2.627799 5.884406 4.568884 4.275794 8.624743 6.933473 3.090124 6.170256 10.501584 9.772143 1.784512 0.000000 3.389478 5.546957 4.122737 6.372108 7.443327 7.091758 5.066180 8.649433 8.487254 2.859522 4.908416 5.105467 7.428917 6.366732 2.198512 5.998691 9.972947 9.678563 1.106003 7.089479 11.004060 10.876962 6.763651 7.221092 2.488677 3.375831 5.587109 4.449211 4.411410 8.402858 6.712105 2.461356 6.580903 10.302890 9.795610 1.795697 1.801319 0.000000 4.946217 2.778273 4.717419 7.322242 7.216074 8.711685 5.281758 8.513987 9.315070 5.571795 3.528498 6.474219 6.179136 5.120446 5.725361 2.195747 9.201797 10.630632 7.164875 1.106147 10.535792 11.185885 9.396916 8.783217 6.597346 5.586604 3.769525 3.800515 6.914890 6.390064 4.467404 5.820712 2.545193 8.846482 11.329258 7.463625 7.406834 7.915092 0.000000 3.912683 2.750735 4.200057 7.482525 7.526037 8.927222 5.136857 8.941088 9.686145 4.914125 2.804059 6.428735 6.474743 5.195345 4.674455 2.185224 9.745055 11.066562 6.111028 1.104755 11.122614 11.723018 9.430946 9.101448 5.918100 5.200290 3.044037 2.590894 6.759063 6.797986 4.487598 4.538364 3.108476 9.428010 11.726420 6.260302 6.568665 6.825591 1.791483 0.000000 5.138081 3.452385 4.186532 6.842414 6.564759 8.336045 4.676567 7.898879 8.841448 5.334934 2.841420 6.049217 5.342377 4.247880 5.540278 2.186391 8.510212 10.186563 7.070903 1.105816 9.904984 10.663735 8.941423 8.630714 6.214251 5.675111 2.560882 3.210665 6.649852 5.435113 3.343870 5.332456 2.542574 8.052836 10.965907 7.430010 7.520651 7.621279 1.782051 1.793609 0.000000 12.170353 10.719130 9.050078 5.778435 4.787742 5.424067 7.643851 3.431479 3.914698 9.924789 9.785432 7.126387 5.494669 6.894985 11.408743 9.939440 2.177637 3.449858 12.231175 10.876682 1.096191 2.177400 5.982299 5.984108 9.648633 9.952195 9.477117 10.827952 7.917631 5.175857 7.551236 11.535041 8.992255 2.509894 4.352935 13.288368 12.183652 12.023598 11.178490 11.827025 10.506960 0.000000 12.409199 11.242416 9.495192 5.798061 5.368850 4.820816 8.116176 3.919356 3.428480 10.033280 10.514031 7.189804 6.523328 7.788017 11.553697 10.744196 3.450080 2.183085 12.097615 11.916530 2.179276 1.095871 5.144797 5.146299 9.590218 9.920226 10.421022 11.492758 7.688292 6.605049 8.672365 11.833376 9.849243 4.352346 2.515489 13.195886 11.883580 11.815997 12.240996 12.807978 11.743275 2.500838 0.000000 1.006638 1.707201 2.923699 6.244360 6.915115 7.409159 4.165339 8.316565 8.578945 2.516057 2.662776 4.912630 6.417515 5.112953 2.059236 2.690627 9.479911 9.924356 3.211378 3.565390 10.714644 10.916236 7.707364 7.358599 3.576167 2.459895 3.724588 2.241243 4.699505 7.203058 5.066474 2.706468 3.530473 9.541222 10.310054 3.510044 3.372051 4.139673 4.100115 3.333737 4.467695 11.631576 11.956020 0.000000 3.457815 0.987276 3.821903 6.318625 6.684214 7.498309 4.503263 7.976381 8.405274 4.087713 3.295818 5.295119 6.080883 4.989394 4.344213 2.059883 8.955388 9.696999 5.532162 2.700442 10.179783 10.514789 8.115571 7.321888 5.156639 3.673164 4.163932 3.524981 5.383575 6.675449 4.850487 4.912347 2.415704 8.908043 10.188934 5.928805 5.454412 6.405762 2.574240 3.049993 3.715906 10.996722 11.537933 2.460896 0.000000 C19H23NO2 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 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:19,20,22,21,18,17,14,13,6,12,10,11,15,16,9,4,7,8,5,3,1,2/E:(1,2)(11,12)(13,14)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:45OONC3C3CC3C3C3CCC3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s5;s6s8;s3;s3;s4s7;s5;s7s13;s1s10;s2s11;s8;s9;s15;s16;s17;s18s21;s6;s6;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6180365 0.1214677 0.1067392 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= 15931 NPrTT= 80731 LenC2= 13411 LenP2D= 41933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.83D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 255 255 255 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -941.393787709855 -941.501855729168 -0.108068019313 -941.732919266455 -0.231063537287 -941.752493046547 -0.019573780092 -941.773006636382 -0.020513589835 -941.776414787759 -0.003408151378 -941.776498475714 -0.000083687955 -941.776526686318 -0.000028210604 -941.776479931154 0.000046755165 -941.776480089719 -0.000000158566 -941.776480459856 -0.000000370137 -941.776480712620 -0.000000252763 -941.776480744476 -0.000000031856 -941.776480746187 -0.000000001711 -941.776480746383 -0.000000000196 -941.776480746407 -0.000000000024 -941.776480746389 0.000000000018 -941.776480746 17 9.369669393424e+02 -5.646397950593e+03 2.040668761848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063501. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 9.38D+02 2.49D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.80D+02 2.38D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.26D-01 8.68D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.19D-04 9.98D-04. 76 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.63D-08 1.68D-05. 8 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 5.45D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.86D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 626 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.216 1.115 216.509 11.853 -20.205 133.540 645.765 5.897 412.780 31.081 -68.290 234.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4574.700S 2018-01-17T02:57:24.000+01:00 -18.78934 -18.72137 -14.01856 -9.97106 -9.94404 -9.94274 -9.93858 -9.92734 -9.90712 -9.90450 -9.90205 -9.90184 -9.90118 -9.89963 -9.89648 -9.89637 -9.89625 -9.89519 -9.89496 -9.89381 -9.89305 -9.87642 -0.95325 -0.89590 -0.86238 -0.79632 -0.75517 -0.72384 -0.71619 -0.69194 -0.68216 -0.66571 -0.64673 -0.63782 -0.61411 -0.59909 -0.56501 -0.55522 -0.52579 -0.51675 -0.51419 -0.50400 -0.49050 -0.46031 -0.45250 -0.44789 -0.43554 -0.41892 -0.41177 -0.40494 -0.39807 -0.39214 -0.38338 -0.38229 -0.37429 -0.37104 -0.36704 -0.35916 -0.35515 -0.35151 -0.34470 -0.34066 -0.32990 -0.32537 -0.31990 -0.31738 -0.31040 -0.30733 -0.30222 -0.30048 -0.28349 -0.28105 -0.25840 -0.25290 -0.24159 -0.21786 -0.20989 -0.20907 -0.19353 -0.15498 -0.04558 -0.03576 -0.01964 0.01423 0.01837 0.06285 0.07922 0.08442 0.08705 0.09599 0.09904 0.10162 0.10710 0.10770 0.11074 0.11723 0.12319 0.12763 0.13418 0.13699 0.14238 0.14561 0.15029 0.15518 0.15836 0.16055 0.16473 0.17018 0.18158 0.18562 0.18787 0.19113 0.19671 0.19759 0.20501 0.21537 0.21812 0.22476 0.22677 0.23464 0.24024 0.24341 0.24947 0.25803 0.26419 0.26803 0.27388 0.27719 0.28176 0.28831 0.29239 0.29512 0.30402 0.30460 0.31163 0.31781 0.32093 0.32240 0.33777 0.34113 0.34412 0.35505 0.35822 0.36215 0.36549 0.36930 0.37358 0.37624 0.38129 0.38907 0.39385 0.39439 0.40114 0.41300 0.41654 0.42158 0.42259 0.42668 0.43193 0.43572 0.44273 0.44981 0.45873 0.46352 0.46820 0.47800 0.48965 0.49755 0.51670 0.52211 0.53201 0.54231 0.54561 0.55466 0.56083 0.57196 0.59177 0.60542 0.61522 0.61655 0.63742 0.65141 0.66449 0.68064 0.69277 0.70636 0.73201 0.74494 0.75233 0.76266 0.78359 0.79466 0.79715 0.81063 0.84456 0.85626 0.87166 0.87754 0.88364 0.90446 0.93257 0.93561 0.93961 0.94812 0.95672 0.96984 0.97675 0.98663 1.00369 1.01047 1.02853 1.04091 1.04706 1.05961 1.06707 1.07734 1.08739 1.09896 1.10828 1.11814 1.12229 1.13699 1.14924 1.15456 1.17041 1.17368 1.20293 1.21152 1.21607 1.23987 1.24325 1.27522 1.28760 1.31387 1.33446 1.38079 1.40035 1.43045 1.46306 1.47663 1.49280 1.63535 1.65852 1.76595 22.29731 22.46428 22.47035 22.51518 22.55064 22.58871 22.60194 22.61199 22.62193 22.62900 22.63655 22.65254 22.65959 22.68322 22.71806 22.75212 22.77460 22.80719 22.83772 31.58060 41.46796 41.57351 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 39 40 41 42 43 44 45 O O N C C C C 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 H H H -0.488765 -0.512684 -0.144822 0.317324 0.185113 -0.704536 0.429188 0.186581 0.270293 -0.398165 -0.518442 -0.611941 -0.432825 -0.372661 -0.048511 0.002387 -0.404868 -0.428095 -0.709516 -0.696593 -0.236671 -0.244313 0.241977 0.241163 0.215647 0.223754 0.217537 0.292415 0.257090 0.232709 0.218321 0.184396 0.241874 0.234464 0.237608 0.243458 0.212265 0.196766 0.214609 0.238176 0.219517 0.221192 0.221759 0.388995 0.366830 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 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.099770 -0.145854 -0.144822 0.317324 0.185113 -0.221396 0.429188 0.186581 0.270293 0.041237 -0.008490 -0.354851 -0.200116 -0.154340 0.135884 0.244261 -0.170404 -0.190486 -0.057027 -0.024291 -0.015479 -0.022554 0.00000 -2.53430702e-01 9.13437373e-01 3.96659649e-01 3.80215740e+02 1.11520420e+00 2.16508579e+02 1.18533446e+01 -2.02054075e+01 1.33539770e+02 -10.3283 -3.0082 0.0003 0.0007 0.0010 6.8861 27.2240 35.0449 41.0161 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4356 34.9524 40.9025 58.3118 78.3711 88.6724 135.2607 154.9943 169.1291 173.5951 196.1232 206.2112 231.0860 236.6192 238.8896 246.2699 268.2823 293.9000 318.5602 335.2227 360.8427 391.4603 424.3143 434.3255 436.2850 451.0786 473.2132 494.9308 499.3554 513.5432 543.7367 555.9421 595.2159 602.7290 644.6536 696.4131 705.9109 712.1620 737.2174 747.0448 770.7372 796.5585 803.3795 817.8410 834.4126 848.6046 866.9491 869.7865 901.0484 910.3844 926.2881 930.1358 937.3672 944.9717 964.1284 979.3909 981.8694 1003.8999 1024.9896 1054.5466 1067.0709 1088.5113 1094.1372 1104.4940 1114.4883 1126.5290 1130.4774 1143.8536 1165.8234 1167.6694 1181.0138 1189.0235 1202.8186 1217.9250 1235.5383 1249.2732 1272.9149 1302.0684 1304.9048 1309.0000 1322.9248 1337.8306 1341.8734 1351.1734 1364.1489 1375.9508 1382.7767 1390.1594 1390.8709 1393.9763 1428.2416 1435.9222 1445.8778 1459.0801 1462.2831 1463.8429 1467.8564 1470.6841 1473.8833 1480.4066 1493.6536 1497.9233 1578.6518 1589.9567 1619.3179 1632.5128 2916.1387 2931.1642 2978.0769 2980.0593 2981.9333 2993.1268 3002.9946 3008.0233 3023.8544 3070.5678 3078.9860 3080.6540 3089.1039 3099.9857 3116.7387 3122.7941 3124.6944 3138.1951 3157.9399 3158.6963 3162.3150 3250.9443 3600.6516 4.8969 4.6655 3.6096 3.8478 4.6538 4.0206 3.5256 4.0083 3.2516 3.7599 3.4916 1.2508 1.3950 2.1066 1.8237 1.3453 3.2251 3.3599 3.3241 4.0693 3.8854 3.5285 2.7260 2.8356 3.3160 3.2555 2.4984 3.1104 2.5124 3.4564 4.7317 4.2009 3.4552 3.6141 5.7569 1.4668 2.7638 2.5465 1.6429 5.1095 1.9915 2.9874 1.6687 4.3616 2.2465 1.8040 1.4185 3.0965 1.7047 1.9672 1.6178 1.7535 1.4016 1.7439 1.9083 1.3310 3.0946 3.0545 2.1202 1.8937 2.3656 2.3970 2.1666 2.0445 2.1461 2.0715 1.1542 2.0334 1.2586 1.2402 2.1206 2.1355 1.7805 1.6743 1.1513 1.7258 1.4649 1.4110 1.3036 1.8646 1.3796 1.3091 1.3372 1.9037 2.2146 1.3974 1.7384 2.0792 1.2719 1.8115 1.1540 1.2505 2.3652 1.1762 3.9633 2.1809 1.0935 1.0839 1.1380 1.0764 1.7652 1.5406 7.0465 6.5092 7.2512 7.2510 1.0748 1.0733 1.0366 1.0607 1.0365 1.0857 1.0933 1.0685 1.0994 1.0986 1.1002 1.0974 1.0988 1.0989 1.0852 1.0890 1.0889 1.0943 1.0997 1.0923 1.0913 1.0706 1.0666 0.0020 0.0034 0.0036 0.0077 0.0168 0.0186 0.0380 0.0567 0.0548 0.0668 0.0791 0.0313 0.0439 0.0695 0.0613 0.0481 0.1368 0.1710 0.1987 0.2694 0.2981 0.3186 0.2892 0.3152 0.3719 0.3903 0.3296 0.4489 0.3691 0.5371 0.8242 0.7650 0.7212 0.7736 1.4096 0.4191 0.8115 0.7610 0.5261 1.6800 0.6970 1.1168 0.6346 1.7188 0.9215 0.7654 0.6281 1.3802 0.8154 0.9606 0.8178 0.8938 0.7256 0.9175 1.0451 0.7522 1.7578 1.8137 1.3124 1.2407 1.5870 1.6733 1.5281 1.4695 1.5706 1.5489 0.8691 1.5675 1.0078 0.9962 1.7427 1.7788 1.5177 1.4633 1.0355 1.5869 1.3985 1.4094 1.3079 1.8825 1.4226 1.3805 1.4186 2.0478 2.4281 1.5588 1.9584 2.3675 1.4497 2.0739 1.3870 1.5192 2.9132 1.4754 4.9931 2.7534 1.3881 1.3812 1.4565 1.3898 2.3203 2.0367 10.3465 9.6950 11.2027 11.3858 5.3852 5.4332 5.4169 5.5499 5.4301 5.7309 5.8088 5.6962 5.9226 6.1027 6.1452 6.1364 6.1775 6.2218 6.2111 6.2570 6.2642 6.3498 6.4614 6.4211 6.4299 6.6663 8.1471 1.8318 1.6750 1.9900 6.2587 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