Gaussian 09 GINC-KIMIK2029 CBGUSER 000115861 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:35ONCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s5;s6;s7;s8;s1s9;s10;s11;s12s15;s13s16;s3;s3;s4;s4;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15979.inp" -scrdir="/scratch/" chk=000115861.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000115861 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 16 14 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 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 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 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 14 35 3 4 9 5 19 20 6 21 22 7 10 8 11 8 12 13 14 23 24 15 25 16 26 17 27 18 28 29 30 17 31 18 32 33 34 1.4215 0.9725 1.4732 1.4726 1.4637 1.5175 1.0958 1.0993 1.5163 1.0984 1.099 1.4182 1.4039 1.4178 1.4038 1.4822 1.407 1.4068 1.5202 1.0981 1.098 1.393 1.0872 1.3928 1.0871 1.3962 1.0882 1.3963 1.0881 1.0952 1.0926 1.3908 1.0861 1.3907 1.086 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 7 4 4 8 5 5 8 6 6 7 2 2 2 14 14 23 5 5 15 6 6 16 7 7 17 8 8 18 1 1 1 9 9 29 10 10 17 11 11 18 12 12 15 13 13 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 35 4 9 9 5 19 20 19 20 20 6 21 22 21 22 22 7 10 10 8 11 11 8 12 12 7 13 13 14 23 24 23 24 24 15 25 25 16 26 26 17 27 27 18 28 28 9 29 30 29 30 30 17 31 31 18 32 32 15 33 33 16 34 34 107.1238 115.1754 110.1329 111.5618 114.7885 109.3152 111.7764 106.5836 108.0543 105.8244 115.8992 110.3558 108.5337 110.155 107.9968 103.0759 120.4547 119.489 120.0504 120.478 119.4249 120.0949 120.9402 118.206 120.8361 120.8949 118.1917 120.9018 110.6806 111.9239 110.4178 110.183 107.5943 105.8468 120.5368 120.5623 118.9004 120.5125 120.4126 119.0748 121.1557 120.61 118.227 121.1431 120.6125 118.2381 108.7482 108.4915 106.0169 111.2581 112.9547 109.1507 119.9311 120.0182 120.0507 119.9266 120.0211 120.0522 120.1187 119.8928 119.9874 120.1303 119.8844 119.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 4 4 4 9 9 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 19 19 20 20 2 2 21 21 22 22 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 6 6 7 7 2 2 2 23 23 23 24 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 10 10 31 31 11 11 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 29 30 5 19 20 5 19 20 6 21 22 6 21 22 14 23 24 14 23 24 7 10 7 10 7 10 8 11 8 11 8 11 8 12 8 12 15 25 15 25 7 13 7 13 16 26 16 26 6 13 6 13 17 27 17 27 18 28 18 28 1 29 30 1 29 30 1 29 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 12 33 12 33 13 34 13 34 -179.0544 -57.907 59.215 42.6167 162.2862 -80.8945 169.8327 -70.4978 46.3215 40.2711 166.3356 -81.3992 -86.219 39.8456 152.1108 61.7646 -61.5655 -179.2052 -169.0353 67.6346 -50.0051 -70.8713 110.008 167.9522 -11.1685 54.6031 -124.5177 -69.3805 111.1578 164.4534 -15.0083 52.5754 -126.8863 2.7836 -178.7395 -178.1006 0.3763 178.7568 -0.9871 -0.3675 179.8886 2.0927 -179.1407 -178.4492 0.3174 179.1267 -0.7178 -0.3371 179.8184 43.5232 -135.2098 -134.9137 46.3533 -0.1166 -179.1166 178.362 -0.638 -0.0831 -179.1581 178.6834 -0.3917 179.2687 59.8336 -63.3315 -56.4013 -175.8364 60.9986 58.5454 -60.8897 175.9452 0.0882 -179.9064 179.8363 -0.1583 0.1136 -179.9223 179.9602 -0.0758 -0.1592 -179.7926 178.864 -0.7694 -0.1376 -179.8016 178.9589 -0.7052 0.175 179.808 -179.8304 -0.1974 0.1235 179.7872 -179.8406 -0.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9335 LenP2D= 30924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.70D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00462 0.00762 0.01086 0.01185 0.01283 0.01432 0.01589 0.01654 0.01809 0.02066 0.02073 0.02081 0.02084 0.02108 0.02114 0.02158 0.02171 0.02175 0.02184 0.02193 0.02198 0.02210 0.02703 0.04502 0.04754 0.05667 0.05730 0.06070 0.06200 0.06725 0.07149 0.09478 0.09694 0.10103 0.10328 0.11767 0.11810 0.12805 0.13573 0.15716 0.15973 0.15994 0.15998 0.15999 0.15999 0.16002 0.16005 0.16039 0.16514 0.17313 0.21005 0.21435 0.21997 0.22000 0.22178 0.22603 0.22671 0.24344 0.24511 0.24796 0.25475 0.28989 0.29191 0.30711 0.31359 0.33569 0.33741 0.33860 0.33895 0.33929 0.34082 0.34212 0.34415 0.34697 0.34834 0.35025 0.35087 0.35140 0.35147 0.35255 0.35260 0.35272 0.35460 0.38681 0.38888 0.40236 0.41376 0.41420 0.43861 0.43958 0.44417 0.45696 0.45820 0.45882 0.46714 0.46892 0.48251 0.53134 RFO step: Lambda=-7.95375660D-08. 1 2 3 0.00128677 0.00000224 0.00000000 0.00000126 0.00000004 0.00000004 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 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 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 2.78537 1.87009 2.83128 2.82736 2.80659 2.87540 2.08825 2.11655 2.88761 2.08655 2.09007 2.70519 2.67374 2.70407 2.67415 2.81975 2.68342 2.68364 2.90190 2.11112 2.08825 2.67047 2.07221 2.67018 2.07346 2.66687 2.07119 2.66663 2.07166 2.09658 2.09832 2.67118 2.07035 2.67295 2.07064 2.07059 2.07057 1.91000 1.95648 1.94364 1.97808 2.00063 1.88922 1.91306 1.90234 1.88569 1.86861 2.00389 1.87512 1.87184 1.92752 1.90794 1.87241 2.10177 2.09715 2.08111 2.08195 2.11840 2.08274 2.10240 2.07731 2.10338 2.09429 2.07847 2.11032 1.95121 1.96910 1.89334 1.90061 1.86971 1.87571 2.11640 2.07553 2.09122 2.11409 2.07834 2.09065 2.11401 2.07853 2.09022 2.11179 2.08064 2.09041 1.84336 1.94800 1.92752 1.90220 1.94105 1.90151 2.08633 2.09710 2.09975 2.08704 2.09761 2.09853 2.09095 2.09403 2.09812 2.09206 2.09374 2.09735 3.13015 -1.08826 1.02982 0.66898 2.79618 -1.45455 2.90581 -1.25017 0.78229 0.83571 2.98705 -1.28798 -1.38276 0.76858 2.77673 1.26838 -0.88083 -2.95692 -2.78961 1.34435 -0.73173 -1.29563 1.93188 2.86751 -0.18816 0.84278 -2.21290 -1.29708 1.85981 2.86305 -0.26325 0.80685 -2.31945 0.12356 -3.03272 -3.10317 0.02374 3.04112 -0.09067 -0.01557 3.13582 0.02048 -3.10568 -3.13610 0.02094 3.11253 -0.01416 -0.01376 -3.14045 0.74530 -2.41202 -2.38138 0.74448 -0.01302 -3.12291 3.11388 0.00398 -0.01402 -3.12710 -3.14003 0.03008 3.01388 0.91876 -1.17787 -1.08174 3.10633 1.00971 0.94190 -1.15322 3.03335 -0.00389 3.14150 3.12782 -0.00998 -0.00082 -3.13951 3.12576 -0.01292 -0.00642 -3.13462 3.10326 -0.02494 -0.00052 -3.13181 3.11240 -0.01888 0.01493 -3.14009 -3.13047 -0.00230 0.00804 3.13931 -3.13646 -0.00519 -0.00001 0.00002 -0.00006 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00002 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00004 0.00002 0.00002 0.00009 0.00009 0.00008 -0.00049 0.00015 0.00009 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00008 0.00011 -0.00002 -0.00008 0.00010 -0.00019 -0.00019 0.00031 0.00037 -0.00004 -0.00025 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00437 -0.00414 -0.00437 0.00030 0.00051 0.00060 0.00106 0.00127 0.00136 -0.00007 -0.00021 0.00026 -0.00074 -0.00087 -0.00040 0.00138 0.00189 0.00166 0.00193 0.00244 0.00221 -0.00058 -0.00052 -0.00086 -0.00081 -0.00069 -0.00064 -0.00003 0.00006 -0.00012 -0.00003 -0.00013 -0.00004 0.00039 0.00029 0.00034 0.00024 -0.00024 -0.00024 -0.00017 -0.00017 0.00004 0.00016 -0.00005 0.00007 -0.00016 -0.00017 -0.00007 -0.00008 -0.00023 -0.00035 -0.00013 -0.00025 -0.00011 -0.00001 -0.00021 -0.00011 0.00000 0.00010 0.00012 0.00022 0.00231 0.00245 0.00255 0.00214 0.00227 0.00237 0.00207 0.00221 0.00231 -0.00004 0.00001 -0.00004 0.00002 0.00001 0.00006 0.00001 0.00006 -0.00011 -0.00001 -0.00021 -0.00011 -0.00006 -0.00001 -0.00017 -0.00012 0.00018 0.00009 0.00013 0.00003 0.00006 0.00001 0.00001 -0.00004 2.78528 1.87013 2.83090 2.82722 2.80646 2.87545 2.08827 2.11665 2.88780 2.08653 2.09002 2.70519 2.67371 2.70415 2.67410 2.81983 2.68343 2.68362 2.90194 2.11111 2.08821 2.67045 2.07222 2.67015 2.07348 2.66684 2.07118 2.66660 2.07166 2.09657 2.09836 2.67118 2.07035 2.67294 2.07064 2.07059 2.07058 1.91005 1.95650 1.94386 1.97850 2.00048 1.88946 1.91317 1.90243 1.88548 1.86852 2.00380 1.87535 1.87198 1.92733 1.90763 1.87266 2.10161 2.09731 2.08111 2.08191 2.11847 2.08271 2.10237 2.07733 2.10338 2.09425 2.07849 2.11034 1.95131 1.96920 1.89342 1.90012 1.86986 1.87580 2.11639 2.07550 2.09126 2.11411 2.07833 2.09064 2.11397 2.07845 2.09033 2.11176 2.08055 2.09051 1.84317 1.94781 1.92783 1.90257 1.94100 1.90126 2.08634 2.09708 2.09977 2.08705 2.09759 2.09854 2.09096 2.09404 2.09811 2.09207 2.09375 2.09732 3.12578 -1.09240 1.02545 0.66928 2.79669 -1.45395 2.90688 -1.24890 0.78364 0.83563 2.98684 -1.28772 -1.38349 0.76771 2.77634 1.26976 -0.87895 -2.95525 -2.78769 1.34679 -0.72952 -1.29621 1.93136 2.86665 -0.18897 0.84208 -2.21354 -1.29711 1.85987 2.86293 -0.26328 0.80673 -2.31948 0.12395 -3.03243 -3.10283 0.02398 3.04089 -0.09091 -0.01574 3.13565 0.02051 -3.10552 -3.13615 0.02101 3.11236 -0.01433 -0.01384 -3.14053 0.74507 -2.41237 -2.38151 0.74423 -0.01313 -3.12292 3.11367 0.00387 -0.01402 -3.12701 -3.13991 0.03030 3.01619 0.92121 -1.17532 -1.07960 3.10860 1.01208 0.94398 -1.15101 3.03565 -0.00393 3.14151 3.12778 -0.00996 -0.00081 -3.13944 3.12578 -0.01286 -0.00653 -3.13464 3.10305 -0.02505 -0.00059 -3.13182 3.11223 -0.01900 0.01510 -3.14000 -3.13034 -0.00227 0.00810 3.13932 -3.13645 -0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.007258 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158340e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 14 35 3 4 9 5 19 20 6 21 22 7 10 8 11 8 12 13 14 23 24 15 25 16 26 17 27 18 28 29 30 17 31 18 32 33 34 1.474 0.9896 1.4982 1.4962 1.4852 1.5216 1.1051 1.12 1.5281 1.1042 1.106 1.4315 1.4149 1.4309 1.4151 1.4921 1.42 1.4201 1.5356 1.1172 1.1051 1.4132 1.0966 1.413 1.0972 1.4112 1.096 1.4111 1.0963 1.1095 1.1104 1.4135 1.0956 1.4145 1.0957 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 7 4 4 8 5 5 8 6 6 7 2 2 2 14 14 23 5 5 15 6 6 16 7 7 17 8 8 18 1 1 1 9 9 29 10 10 17 11 11 18 12 12 15 13 13 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 35 4 9 9 5 19 20 19 20 20 6 21 22 21 22 22 7 10 10 8 11 11 8 12 12 7 13 13 14 23 24 23 24 24 15 25 25 16 26 26 17 27 27 18 28 28 9 29 30 29 30 30 17 31 31 18 32 32 15 33 33 16 34 34 109.4348 112.0983 111.3623 113.3358 114.6275 108.2446 109.6104 108.9958 108.042 107.0634 114.8143 107.4364 107.2483 110.439 109.3168 107.2812 120.4223 120.1579 119.239 119.287 121.3751 119.3321 120.4585 119.0211 120.515 119.9939 119.0878 120.9123 111.7963 112.8213 108.4806 108.8969 107.1267 107.4703 121.2606 118.9189 119.8182 121.1287 119.0803 119.7855 121.1237 119.0909 119.7606 120.9964 119.2116 119.7718 105.6167 111.612 110.4386 108.9883 111.2138 108.9484 119.5377 120.155 120.307 119.5788 120.1841 120.2369 119.8027 119.9794 120.2135 119.866 119.9622 120.1691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 4 4 4 9 9 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 19 19 20 20 2 2 21 21 22 22 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 6 6 7 7 2 2 2 23 23 23 24 24 24 5 5 25 25 6 6 26 26 7 7 27 27 8 8 28 28 10 10 31 31 11 11 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 29 30 5 19 20 5 19 20 6 21 22 6 21 22 14 23 24 14 23 24 7 10 7 10 7 10 8 11 8 11 8 11 8 12 8 12 15 25 15 25 7 13 7 13 16 26 16 26 6 13 6 13 17 27 17 27 18 28 18 28 1 29 30 1 29 30 1 29 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 12 33 12 33 13 34 13 179.3443 -62.3529 59.0044 38.3296 160.2094 -83.3395 166.4908 -71.6294 44.8217 47.8826 171.1455 -73.796 -79.2263 44.0366 159.0951 72.6729 -50.4681 -169.4188 -159.8331 77.0258 -41.9249 -74.2342 110.6886 164.2963 -10.781 48.2876 -126.7897 -74.3169 106.5594 164.0405 -15.0832 46.2292 -132.8945 7.0793 -173.7622 -177.7985 1.3599 174.2435 -5.1952 -0.8919 179.6694 1.1732 -177.9422 -179.685 1.1997 178.3347 -0.8113 -0.7886 -179.9346 42.7025 -138.1986 -136.4433 42.6556 -0.7461 -178.9297 178.4119 0.2282 -0.8033 -179.1699 -179.9102 1.7232 172.6824 52.6408 -67.4867 -61.9789 177.9795 57.852 53.9671 -66.0745 173.798 -0.2229 179.9946 179.2109 -0.5717 -0.047 -179.8804 179.0931 -0.7404 -0.368 -179.6006 177.8037 -1.429 -0.0301 -179.4395 178.3275 -1.082 0.8551 -179.914 -179.3626 -0.1318 0.4609 179.8691 -179.7057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:35ONCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s5;s6;s7;s8;s1s9;s10;s11;s12s15;s13s16;s3;s3;s4;s4;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.686999 0.000000 4.180574 1.473225 0.000000 4.811690 1.472596 2.486901 0.000000 5.682591 2.519496 1.517501 2.908086 0.000000 5.567775 2.533476 2.913680 1.516342 3.074679 0.000000 6.595176 3.218256 2.548674 2.948585 1.418201 2.522966 0.000000 6.399436 3.224086 2.950322 2.547641 2.523845 1.417837 1.482215 0.000000 2.391853 1.463730 2.407772 2.428032 3.787233 3.257755 4.466453 4.179439 0.000000 6.402669 3.519743 2.524146 4.064710 1.403933 4.426270 2.444670 3.807174 4.778976 0.000000 5.878066 3.540746 4.071666 2.522161 4.427806 1.403758 3.806798 2.444751 3.782599 5.803885 0.000000 7.949777 4.510348 3.824666 4.132677 2.424321 3.689018 1.407038 2.512915 5.830352 2.786384 4.876731 0.000000 7.364614 4.519727 4.133834 3.823227 3.691696 2.423657 2.513560 1.406839 5.277172 4.879833 2.786476 3.076484 0.000000 1.421534 2.454634 2.891912 3.766130 4.352566 4.649921 5.357898 5.359069 1.520212 5.016222 5.256252 6.668691 6.458559 0.000000 7.786842 4.727738 3.811186 4.982872 2.428714 5.167649 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0.81396 0.75365 0.53888 0.93104 0.93337 0.76693 0.13601 0.15833 0.25159 1.17436 0.81396 0.75332 0.53688 0.89121 0.91817 0.82198 0.21967 0.07558 0.23123 1.17435 0.81396 0.75212 0.54173 0.92350 0.94029 0.76691 0.11257 0.15155 0.24074 1.17435 0.81396 0.75199 0.54721 0.89164 0.91661 0.82207 0.23582 0.05839 0.21410 1.17434 0.81419 0.74817 0.60096 0.75283 0.91728 0.94888 0.04600 0.16847 0.20397 1.17437 0.81410 0.75525 0.51466 0.92357 0.94326 0.76285 0.00286 0.11983 0.23127 1.17437 0.81409 0.75544 0.51712 0.88067 0.93564 0.81256 0.06434 0.14634 0.14181 1.17437 0.81410 0.75439 0.51738 0.94073 0.92328 0.76481 0.15184 -0.03214 0.24005 1.17437 0.81410 0.75402 0.51745 0.88252 0.92512 0.82165 0.07883 0.08642 0.19451 0.52348 0.24774 0.51694 0.27074 0.51842 0.24815 0.51743 0.23020 0.51837 0.27496 0.51802 0.25116 0.52085 0.23537 0.52064 0.23611 0.52021 0.22655 0.52034 0.22644 0.52179 0.27173 0.52933 0.25486 0.52075 0.24590 0.52075 0.24628 0.52061 0.24628 0.52063 0.24619 0.49993 0.15361 0.6014 -1.0553 -0.6546 1.3798 -102.2804 -91.9944 -108.1937 6.7346 0.0781 3.3377 -1.4576 8.8284 -7.3708 6.7346 0.0781 3.3377 66.5670 0.5160 4.0133 -14.9121 -48.8201 -6.1646 -4.1757 6.1715 -17.7519 -28.0723 -3298.2249 -2338.6508 -378.6803 211.6260 74.0666 -11.3371 -23.9649 -2.9680 2.5356 -798.7232 -617.3708 -520.0511 56.6191 7.6871 22.8527 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 0 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:35ONCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s5;s6;s7;s8;s1s9;s10;s11;s12s15;s13s16;s3;s3;s4;s4;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.737593 0.000000 4.412542 1.498247 0.000000 4.845273 1.496175 2.483925 0.000000 5.905730 2.541654 1.521596 2.844397 0.000000 5.573527 2.548032 2.926466 1.528056 3.068258 0.000000 6.771829 3.272118 2.563291 2.924776 1.431522 2.531570 0.000000 6.488409 3.262217 2.962862 2.553779 2.537979 1.430935 1.492147 0.000000 2.397771 1.485183 2.464065 2.490931 3.833193 3.241310 4.507517 4.179032 0.000000 6.699152 3.562292 2.545644 4.006311 1.414884 4.428412 2.455569 3.826360 4.864363 0.000000 5.805595 3.550646 4.097388 2.566920 4.437931 1.415101 3.823350 2.456416 3.739274 5.821848 0.000000 8.158056 4.597563 3.854863 4.136311 2.457233 3.715636 1.420006 2.528770 5.900666 2.811681 4.902864 0.000000 7.460842 4.568909 4.165078 3.853861 3.733049 2.457669 2.533862 1.420123 5.274311 4.921521 2.814673 3.073813 0.000000 1.473957 2.501510 3.092043 3.822275 4.546248 4.703193 5.534499 5.477181 1.535617 5.256741 5.264504 6.877128 6.590465 0.000000 8.097838 4.810542 3.851770 4.959200 2.464559 5.195547 2.847808 4.339586 6.177658 1.413154 6.577327 2.443893 5.221955 6.657630 0.000000 6.874299 4.780046 5.033589 3.869097 5.212406 2.463014 4.338988 2.846843 4.934634 6.589234 1.412997 5.206168 2.445376 6.412799 7.186090 0.000000 8.743130 5.233050 4.361986 5.013559 2.844320 4.905906 2.465706 3.829898 6.614849 2.442255 6.188162 1.411249 4.450643 7.361238 1.413527 6.588608 0.000000 7.635915 5.195327 5.060761 4.370503 4.925142 2.842822 3.832351 2.464148 5.594983 6.207462 2.443443 4.443290 1.411119 7.002048 6.600705 1.414467 5.838164 0.000000 4.212245 2.121927 1.105056 3.399278 2.151982 4.014452 3.448341 4.035464 2.790841 2.606914 5.139692 4.588960 5.190020 2.825410 4.006867 6.083916 4.816569 6.105023 0.000000 4.421416 2.150726 1.120032 2.938476 2.150669 2.859200 2.762973 2.784932 2.605579 3.293032 3.793637 4.090651 3.704223 3.336956 4.473074 4.510471 4.788396 4.473395 1.789406 0.000000 4.711682 2.108967 3.412020 1.104156 3.925065 2.175430 3.994238 3.455739 2.595724 5.019273 2.672235 5.145326 4.618744 3.923728 5.972252 4.074759 6.027663 4.869536 4.210443 3.821810 0.000000 5.682624 2.107878 2.815280 1.106016 2.648843 2.162484 2.689928 2.751928 3.389167 3.556374 3.344580 3.638893 4.108719 4.523504 4.318943 4.531956 4.356114 4.834111 3.647695 3.507474 1.779882 0.000000 2.643088 2.177351 2.692703 2.935684 4.063606 3.143140 4.544205 3.983636 1.117155 5.232399 3.390622 5.963882 4.841533 2.171947 6.503673 4.369217 6.810376 5.010222 3.132386 2.342059 3.138887 3.949122 0.000000 2.542526 2.113617 3.404495 2.595964 4.618934 3.446934 5.136862 4.641427 1.105052 5.667196 3.674167 6.497024 5.711587 2.139791 6.921439 4.961838 7.278637 5.850263 3.804703 3.593390 2.215757 3.515480 1.791761 0.000000 6.377596 3.697416 2.734737 4.463405 2.169075 5.113392 3.445611 4.703827 4.855297 1.096566 6.480870 3.908231 5.851568 4.921854 2.177281 7.350747 3.436270 7.078893 2.344881 3.577653 5.383492 4.088178 5.332260 5.696428 0.000000 5.432872 3.700170 4.570637 2.765694 5.122211 2.171573 4.700613 3.447794 3.594426 6.477265 1.097225 5.829929 3.911855 5.093001 7.332544 2.177333 7.053808 3.437774 5.526915 4.357739 2.425668 3.636943 3.344640 3.219533 7.023427 0.000000 8.901798 5.351589 4.733890 4.657230 3.448219 3.970396 2.175106 2.730291 6.587045 3.907424 4.940997 1.096027 2.830384 7.693894 3.436023 5.000969 2.174502 4.090876 5.560327 4.833356 5.576159 4.196934 6.559969 7.093348 5.003983 5.921037 0.000000 8.264657 5.321632 4.665002 4.728358 3.992192 3.449448 2.741041 2.176733 6.114304 4.970063 3.910760 2.844623 1.096275 7.326802 5.032713 3.437770 4.115322 2.174711 5.594685 4.198748 5.582162 4.839742 5.678588 6.653784 5.952704 5.007976 2.445455 0.000000 2.146645 2.690641 3.433689 3.966646 4.709651 5.122923 5.798179 5.914845 2.167423 5.213778 5.810713 7.055936 7.153057 1.109464 6.586203 7.064741 7.398543 7.658392 3.057983 3.979575 3.987702 4.456048 3.087792 2.500929 4.758282 5.596176 7.923710 7.879891 0.000000 2.132735 2.841567 2.856396 4.291260 4.305742 5.009211 5.409348 5.518080 2.196605 4.885231 5.690510 6.704892 6.570841 1.110385 6.294617 6.712349 7.084446 7.105682 2.300762 2.993982 4.635454 4.920206 2.512112 3.079073 4.460041 5.704325 7.580891 7.174576 1.806632 0.000000 8.797996 5.674199 4.723444 5.919221 3.453909 6.261756 3.943361 5.435052 7.020896 2.180087 7.653560 3.439173 6.295287 7.337976 1.095582 8.281402 2.182050 7.682536 4.684812 5.392375 6.892634 5.226596 7.409826 7.773923 2.508797 8.380276 4.344096 6.044879 7.167391 6.919314 0.000000 7.313531 5.642263 6.000055 4.745959 6.281164 3.453214 5.434713 3.942569 5.592473 7.668137 2.180386 6.277663 3.440030 7.047324 8.281768 1.095737 7.668529 2.182275 7.019499 5.429471 4.764168 5.462521 4.960339 5.484420 8.402970 2.508999 6.009269 4.344921 7.740396 7.411823 9.377041 0.000000 9.837324 6.305376 5.457284 6.000190 3.940018 5.831117 3.454963 4.704093 7.698154 3.438105 7.052253 2.176591 5.133328 8.451232 2.181153 7.343841 1.095707 6.491367 5.888986 5.855824 6.977846 5.280816 7.886092 8.335029 4.345490 7.942998 2.502917 4.647869 8.462267 8.167636 2.517780 8.397500 0.000000 8.550791 6.260836 6.039412 5.466159 5.853804 3.938515 4.708744 3.453755 6.605278 7.078494 3.438748 5.130431 2.176284 7.981385 7.364320 2.181518 6.498096 1.095700 7.050593 5.372651 5.945810 5.906484 5.939566 6.867148 7.976366 4.346124 4.626473 2.502761 8.685886 8.035684 8.421704 2.516907 7.039243 0.000000 0.989610 4.497226 5.044459 5.704626 6.528494 6.491183 7.508710 7.340180 3.275929 7.176419 6.780444 8.867150 8.328981 2.030408 8.588459 7.837703 9.346930 8.556134 4.650917 5.096772 5.598839 6.470362 3.549282 3.467825 6.720701 6.421731 9.666884 9.085024 2.435955 2.398717 9.202491 8.280862 10.436889 9.459791 0.000000 0.5050062 0.3506217 0.2224120 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= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9313 LenP2D= 30761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.568536842598 -748.661920259312 -0.093383416713 -748.823401488469 -0.161481229158 -748.829924033237 -0.006522544768 -748.835906463389 -0.005982430152 -748.837260817548 -0.001354354160 -748.837277744618 -0.000016927070 -748.837279988854 -0.000002244235 -748.837420288292 -0.000140299438 -748.837421052967 -0.000000764674 -748.837420843819 0.000000209147 -748.837421246844 -0.000000403025 -748.837421250840 -0.000000003996 -748.837421251559 -0.000000000719 -748.837421251675 -0.000000000116 -748.837421251659 0.000000000016 -748.837421252 16 7.459467282204e+02 -4.280941887342e+03 1.516924245189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36592464e-01 -4.15195540e-01 -2.57530002e-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 8 7 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 -0.026977017 0.024357419 -0.001361515 -0.007496441 -0.002400211 0.006912831 0.014738936 -0.009387965 0.000619632 0.015728079 -0.001032657 0.010437801 -0.012198127 0.002441659 0.004568807 -0.009806977 -0.002838705 0.003465311 -0.000635937 0.001105122 0.002256114 -0.000805944 -0.002493115 -0.002306959 -0.007987808 -0.005216389 0.001487049 -0.005429619 -0.000669830 -0.001398636 -0.003033693 -0.002276964 0.002042062 0.006400320 0.006842540 -0.000887820 0.008487263 -0.000900219 -0.003026185 0.007491446 -0.006129538 -0.000723493 0.004091942 -0.014045571 -0.000315628 -0.006869372 0.013698436 0.000791048 0.011444911 0.003107003 0.001377384 0.009062446 0.004841193 -0.006456337 -0.004000352 -0.004332086 0.000148290 -0.002500279 0.010918705 -0.008538647 -0.007505019 0.000651908 -0.002484040 0.006381448 -0.005872813 0.001185929 -0.001383640 0.006853997 -0.011906891 -0.001004872 -0.000303290 0.005783680 -0.005984810 -0.002946373 -0.000640839 -0.005448250 -0.000849101 0.004081425 0.000957541 0.006232281 0.000839726 0.004380166 -0.004162110 -0.002207904 0.008985022 -0.006490912 0.009799441 0.014171616 -0.004518175 -0.004813404 0.002398502 -0.006301789 0.000312590 -0.002571925 0.006408361 -0.000260571 0.006402403 -0.000575865 0.001201786 0.003312264 0.004367339 -0.003586630 -0.012794223 -0.008082284 -0.006395405 0.026977017 0.007063219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.851051075147 -748.851074883563 -0.000023808416 -748.851074822727 0.000000060837 -748.851074963533 -0.000000140806 -748.851074972212 -0.000000008679 -748.851074975111 -0.000000002899 -748.851074975295 -0.000000000184 -748.851074975319 -0.000000000025 -748.851074975355 -0.000000000036 -748.851074975 9 7.449731649084e+02 -4.252896025226e+03 1.503536894389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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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 1.13237 0.85949 0.94513 0.91801 0.98303 1.12302 1.32594 0.24669 0.41398 0.50878 1.15946 0.83078 0.83635 0.75053 0.89846 1.08403 1.00739 0.05217 0.26884 0.15227 1.17429 0.81406 0.72453 0.73369 0.85764 0.94103 0.84916 0.09867 0.26074 0.14126 1.17430 0.81407 0.72548 0.72927 0.91991 0.85619 0.86932 0.24646 0.19244 0.14331 1.17438 0.81379 0.75244 0.43677 0.89525 0.91780 0.77020 -0.14507 -0.15118 0.19212 1.17440 0.81378 0.75320 0.43226 0.86062 0.90684 0.81246 -0.07796 -0.05593 0.07720 1.17435 0.81374 0.75065 0.48147 0.91940 0.90572 0.77716 -0.14351 -0.13040 0.22330 1.17435 0.81377 0.75068 0.47682 0.88098 0.90077 0.82249 -0.07693 -0.06896 0.08417 1.17433 0.81416 0.73638 0.61015 0.80967 0.88724 0.93821 0.04245 0.12198 0.19479 1.17440 0.81399 0.75283 0.55739 0.92246 0.92753 0.76110 0.12602 0.15563 0.25348 1.17439 0.81400 0.75251 0.55294 0.88746 0.90942 0.81473 0.21012 0.06537 0.23317 1.17438 0.81398 0.75119 0.55816 0.91545 0.93479 0.76356 0.10715 0.14449 0.24507 1.17438 0.81399 0.75105 0.56241 0.88841 0.90910 0.81570 0.22744 0.05623 0.21617 1.17443 0.81421 0.74565 0.61411 0.73073 0.89740 0.94668 0.04996 0.15042 0.22001 1.17441 0.81414 0.75454 0.53096 0.91276 0.93426 0.75768 0.01054 0.11292 0.23950 1.17442 0.81414 0.75474 0.53469 0.87372 0.92702 0.80252 0.06641 0.14157 0.15491 1.17441 0.81413 0.75402 0.53490 0.93457 0.91306 0.75776 0.14711 -0.02853 0.24523 1.17441 0.81413 0.75354 0.53542 0.87602 0.91832 0.81146 0.07361 0.09067 0.19942 0.51866 0.25766 0.50829 0.28696 0.51638 0.25072 0.51335 0.23046 0.51072 0.28861 0.51428 0.25898 0.51649 0.24566 0.51592 0.24929 0.51642 0.23477 0.51645 0.23600 0.51348 0.27919 0.51867 0.27984 0.51601 0.25564 0.51594 0.25621 0.51604 0.25556 0.51609 0.25591 0.49022 0.16471 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 O N 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 -0.456452 -0.040280 -0.595079 -0.670747 0.343508 0.303138 0.228123 0.241861 -0.329349 -0.444819 -0.414113 -0.408205 -0.414874 -0.343590 -0.241713 -0.244142 -0.246675 -0.247002 0.223678 0.204756 0.232900 0.256196 0.200670 0.226737 0.237848 0.234786 0.248806 0.247555 0.207332 0.201484 0.228348 0.227847 0.228401 0.228001 0.345064 0.00000 1.78271188e-01 -4.18625819e-01 -2.49391993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4531 -1.0640 -0.6339 1.3188 -99.5290 -93.1479 -109.0417 7.0329 0.2800 2.4851 1.0439 7.4250 -8.4688 7.0329 0.2800 2.4851 40.7026 5.4663 2.9004 -10.0911 -53.9252 -9.0406 -4.0121 6.3945 -15.9227 -26.2889 -3257.5172 -2333.3660 -368.5894 282.9850 89.1241 -9.6143 -22.0400 -14.3947 11.9163 -843.1630 -658.2445 -521.9050 51.4396 -3.4547 26.5938 0 -748.851075 3.993E-9 2.552E-5 0.7761083,5.5202723,-6.2963806,5.2287942,0.2081654,1.8475925 C01[X(C16H17N1O1)] 0.1782712 -0.4186258 -0.249392 @ 0.000017547 0.000028540 0.000038393 0.000004900 0.000030379 -0.000090843 -0.000059505 0.000009910 0.000085694 -0.000026057 -0.000084751 0.000085932 0.000002270 -0.000032083 0.000011192 -0.000034248 0.000057526 0.000000673 0.000003153 -0.000004838 0.000000994 0.000026468 0.000015269 -0.000020779 0.000040332 0.000006538 0.000041526 0.000031533 0.000010842 0.000016204 0.000029258 -0.000008054 -0.000023730 0.000030182 -0.000021449 0.000003588 -0.000001541 0.000028102 0.000010198 0.000014693 0.000013724 -0.000023498 -0.000009940 0.000006987 0.000011473 -0.000000906 -0.000009545 -0.000005218 -0.000019597 0.000015533 0.000008215 -0.000003537 -0.000020773 0.000010017 0.000001673 0.000000944 -0.000017888 0.000018320 0.000011722 -0.000019159 -0.000003519 0.000023909 -0.000022638 0.000002212 0.000020951 -0.000040843 -0.000020167 -0.000025232 -0.000033577 0.000006526 -0.000012810 -0.000005458 -0.000005976 0.000001434 0.000010886 -0.000009891 0.000000278 -0.000005793 -0.000014506 0.000007288 0.000010438 -0.000002560 -0.000014181 0.000003104 -0.000022408 -0.000010934 -0.000019839 0.000011234 -0.000026393 0.000002382 -0.000002182 0.000003560 0.000015441 -0.000000689 -0.000004325 -0.000005527 -0.000000578 -0.000000010 0.000010292 0.000000041 0.000001242 0.000001483 -0.000002537 -0.000019301 -0.000043333 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:35ONCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s5;s6;s7;s8;s1s9;s10;s11;s12s15;s13s16;s3;s3;s4;s4;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000115861 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:35ONCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s5;s6;s7;s8;s1s9;s10;s11;s12s15;s13s16;s3;s3;s4;s4;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32246.inp" -scrdir="/scratch/" chk=000115861-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 000115861 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 16 14 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 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 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 2 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 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| 0.000159 0.000043 0.010604 0.002490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.170558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.5348807559 214 500 214 64 64 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 35 35 35 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 0 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:35ONCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s5;s6;s7;s8;s1s9;s10;s11;s12s15;s13s16;s3;s3;s4;s4;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.737594 0.000000 4.412543 1.498248 0.000000 4.845273 1.496175 2.483925 0.000000 5.905730 2.541653 1.521596 2.844398 0.000000 5.573528 2.548031 2.926466 1.528056 3.068257 0.000000 6.771829 3.272117 2.563291 2.924776 1.431523 2.531569 0.000000 6.488409 3.262216 2.962862 2.553778 2.537979 1.430934 1.492147 0.000000 2.397772 1.485183 2.464065 2.490930 3.833193 3.241310 4.507517 4.179032 0.000000 6.699152 3.562292 2.545643 4.006312 1.414884 4.428412 2.455570 3.826360 4.864363 0.000000 5.805595 3.550645 4.097388 2.566920 4.437932 1.415101 3.823349 2.456416 3.739274 5.821848 0.000000 8.158056 4.597562 3.854862 4.136311 2.457233 3.715635 1.420006 2.528770 5.900665 2.811681 4.902863 0.000000 7.460843 4.568908 4.165078 3.853861 3.733049 2.457669 2.533862 1.420124 5.274311 4.921522 2.814673 3.073814 0.000000 1.473957 2.501511 3.092043 3.822275 4.546248 4.703193 5.534499 5.477180 1.535617 5.256741 5.264503 6.877127 6.590465 0.000000 8.097838 4.810541 3.851769 4.959199 2.464558 5.195546 2.847807 4.339585 6.177657 1.413154 6.577326 2.443892 5.221955 6.657630 0.000000 6.874299 4.780046 5.033590 3.869097 5.212407 2.463015 4.338988 2.846844 4.934634 6.589235 1.412997 5.206168 2.445376 6.412800 7.186090 0.000000 8.743130 5.233049 4.361985 5.013560 2.844320 4.905906 2.465707 3.829899 6.614849 2.442255 6.188162 1.411250 4.450644 7.361238 1.413527 6.588608 0.000000 7.635916 5.195327 5.060762 4.370503 4.925142 2.842823 3.832351 2.464148 5.594983 6.207462 2.443443 4.443289 1.411118 7.002049 6.600705 1.414467 5.838164 0.000000 4.212245 2.121928 1.105057 3.399278 2.151982 4.014452 3.448342 4.035464 2.790840 2.606914 5.139692 4.588960 5.190021 2.825410 4.006867 6.083917 4.816569 6.105023 0.000000 4.421416 2.150726 1.120032 2.938475 2.150670 2.859199 2.762973 2.784932 2.605578 3.293033 3.793637 4.090651 3.704223 3.336956 4.473074 4.510471 4.788397 4.473395 1.789407 0.000000 4.711683 2.108967 3.412020 1.104155 3.925065 2.175430 3.994238 3.455738 2.595724 5.019274 2.672235 5.145326 4.618744 3.923728 5.972251 4.074759 6.027663 4.869536 4.210444 3.821810 0.000000 5.682625 2.107877 2.815281 1.106017 2.648843 2.162484 2.689927 2.751927 3.389168 3.556374 3.344580 3.638893 4.108719 4.523504 4.318943 4.531956 4.356114 4.834111 3.647695 3.507474 1.779882 0.000000 2.643089 2.177351 2.692703 2.935684 4.063606 3.143141 4.544205 3.983636 1.117154 5.232399 3.390622 5.963882 4.841533 2.171947 6.503672 4.369218 6.810376 5.010222 3.132386 2.342058 3.138888 3.949122 0.000000 2.542527 2.113617 3.404496 2.595964 4.618934 3.446935 5.136861 4.641427 1.105053 5.667196 3.674167 6.497024 5.711587 2.139792 6.921438 4.961838 7.278637 5.850264 3.804703 3.593390 2.215757 3.515480 1.791762 0.000000 6.377596 3.697417 2.734736 4.463405 2.169074 5.113392 3.445611 4.703826 4.855297 1.096565 6.480870 3.908230 5.851568 4.921854 2.177280 7.350748 3.436269 7.078893 2.344881 3.577653 5.383492 4.088178 5.332260 5.696429 0.000000 5.432873 3.700170 4.570638 2.765694 5.122211 2.171574 4.700613 3.447794 3.594426 6.477266 1.097225 5.829929 3.911855 5.093001 7.332544 2.177333 7.053808 3.437775 5.526916 4.357739 2.425668 3.636943 3.344640 3.219533 7.023427 0.000000 8.901798 5.351589 4.733889 4.657230 3.448220 3.970395 2.175106 2.730291 6.587045 3.907425 4.940997 1.096027 2.830385 7.693894 3.436023 5.000969 2.174502 4.090875 5.560328 4.833356 5.576159 4.196934 6.559969 7.093348 5.003983 5.921038 0.000000 8.264658 5.321631 4.665002 4.728358 3.992192 3.449448 2.741041 2.176734 6.114304 4.970064 3.910760 2.844623 1.096276 7.326803 5.032713 3.437771 4.115322 2.174711 5.594685 4.198748 5.582162 4.839742 5.678588 6.653785 5.952703 5.007977 2.445455 0.000000 2.146645 2.690641 3.433690 3.966646 4.709651 5.122923 5.798179 5.914844 2.167422 5.213778 5.810712 7.055936 7.153057 1.109463 6.586203 7.064741 7.398543 7.658392 3.057983 3.979575 3.987703 4.456048 3.087791 2.500929 4.758283 5.596176 7.923710 7.879891 0.000000 2.132735 2.841567 2.856396 4.291259 4.305742 5.009211 5.409348 5.518079 2.196604 4.885231 5.690509 6.704891 6.570841 1.110384 6.294616 6.712349 7.084446 7.105681 2.300762 2.993981 4.635455 4.920206 2.512111 3.079072 4.460041 5.704324 7.580890 7.174575 1.806632 0.000000 8.797996 5.674198 4.723443 5.919222 3.453909 6.261755 3.943362 5.435052 7.020895 2.180086 7.653560 3.439173 6.295287 7.337976 1.095583 8.281403 2.182050 7.682536 4.684812 5.392375 6.892634 5.226596 7.409825 7.773923 2.508797 8.380276 4.344096 6.044879 7.167391 6.919314 0.000000 7.313531 5.642263 6.000055 4.745959 6.281165 3.453215 5.434713 3.942570 5.592473 7.668138 2.180386 6.277663 3.440030 7.047324 8.281767 1.095737 7.668530 2.182276 7.019499 5.429471 4.764168 5.462521 4.960340 5.484420 8.402970 2.508998 6.009269 4.344922 7.740396 7.411823 9.377041 0.000000 9.837324 6.305375 5.457283 6.000190 3.940018 5.831116 3.454964 4.704093 7.698154 3.438105 7.052253 2.176591 5.133328 8.451231 2.181152 7.343842 1.095706 6.491367 5.888986 5.855824 6.977846 5.280815 7.886091 8.335029 4.345489 7.942998 2.502917 4.647869 8.462266 8.167635 2.517780 8.397501 0.000000 8.550791 6.260835 6.039412 5.466159 5.853805 3.938515 4.708743 3.453755 6.605277 7.078494 3.438748 5.130431 2.176284 7.981385 7.364320 2.181518 6.498096 1.095700 7.050593 5.372651 5.945810 5.906483 5.939566 6.867148 7.976366 4.346124 4.626473 2.502761 8.685886 8.035684 8.421704 2.516908 7.039243 0.000000 0.989610 4.497227 5.044460 5.704625 6.528494 6.491183 7.508710 7.340180 3.275930 7.176419 6.780444 8.867150 8.328982 2.030408 8.588459 7.837704 9.346930 8.556135 4.650918 5.096772 5.598840 6.470362 3.549282 3.467825 6.720702 6.421731 9.666884 9.085024 2.435954 2.398718 9.202491 8.280863 10.436889 9.459791 0.000000 C16H17NO 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 0 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,3,4,5,6,7,8,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3/rA:35ONCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s2;s5;s6;s7;s8;s1s9;s10;s11;s12s15;s13s16;s3;s3;s4;s4;s9;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5050061 0.3506218 0.2224120 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= 10153 NPrTT= 51789 LenC2= 9313 LenP2D= 30761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.85D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.605464843081 -748.688161465482 -0.082696622402 -748.835456643608 -0.147295178125 -748.843276055059 -0.007819411451 -748.849716622258 -0.006440567199 -748.850928508474 -0.001211886216 -748.850953858926 -0.000025350452 -748.850957089079 -0.000003230153 -748.851048268217 -0.000091179137 -748.851048811546 -0.000000543330 -748.851048703453 0.000000108094 -748.851048973796 -0.000000270343 -748.851048978818 -0.000000005022 -748.851048979265 -0.000000000447 -748.851048979384 -0.000000000119 -748.851048979377 0.000000000007 -748.851048979 16 7.449732971936e+02 -4.252896216964e+03 1.503536990036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605888. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 4.68D+02 1.39D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 8.88D+01 2.04D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 3.42D-01 4.90D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 8.73D-05 7.33D-04. 66 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 1.76D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 2.14D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 1.08D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 493 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.109 -15.430 228.367 -9.158 -4.769 106.096 374.209 -30.994 431.618 -30.972 -14.779 189.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2793.600S 2017-08-29T02:08:41.000+02:00 -18.75674 -13.98980 -9.93919 -9.92121 -9.91862 -9.91632 -9.91545 -9.91511 -9.91270 -9.91074 -9.90729 -9.90682 -9.90670 -9.90639 -9.90561 -9.90560 -9.90549 -9.90474 -0.92150 -0.84000 -0.78733 -0.77069 -0.70771 -0.69552 -0.69282 -0.65999 -0.65624 -0.61943 -0.58829 -0.56623 -0.54225 -0.52945 -0.51476 -0.51016 -0.46167 -0.45879 -0.44620 -0.42943 -0.42044 -0.41644 -0.41003 -0.39569 -0.38851 -0.38359 -0.37426 -0.37254 -0.35640 -0.34634 -0.33868 -0.33144 -0.32697 -0.31779 -0.31495 -0.30456 -0.30017 -0.29351 -0.28758 -0.27458 -0.24463 -0.22708 -0.22107 -0.21545 -0.20624 -0.16133 -0.06067 -0.04132 -0.03602 -0.01433 0.03479 0.08164 0.08321 0.09463 0.10143 0.10263 0.11004 0.11872 0.12199 0.12838 0.12976 0.13309 0.13655 0.14165 0.14382 0.15418 0.16109 0.16500 0.16813 0.18112 0.18588 0.19216 0.20068 0.20503 0.20789 0.21793 0.22505 0.23364 0.23822 0.25417 0.25834 0.26236 0.26425 0.27321 0.28332 0.28914 0.29525 0.29902 0.30885 0.32332 0.32481 0.33651 0.34470 0.35097 0.35406 0.35792 0.36466 0.36915 0.37391 0.37776 0.38016 0.38493 0.39049 0.39229 0.39605 0.40714 0.41335 0.41977 0.42942 0.43607 0.43902 0.44616 0.46058 0.46100 0.47173 0.47645 0.48932 0.50512 0.51994 0.52783 0.53675 0.56091 0.57140 0.58260 0.59873 0.61585 0.61684 0.62704 0.64355 0.64546 0.65280 0.66191 0.66650 0.69218 0.72871 0.74268 0.76047 0.76706 0.79257 0.80452 0.83249 0.83855 0.87611 0.88823 0.90324 0.91563 0.92620 0.93008 0.95125 0.96082 0.97276 0.99293 0.99483 1.00671 1.02916 1.03447 1.04190 1.08037 1.10525 1.12100 1.12965 1.13303 1.15833 1.18673 1.19898 1.20245 1.21806 1.23920 1.24945 1.27774 1.30029 1.33706 1.39134 1.41457 1.46891 1.49105 1.62874 1.66012 22.30111 22.44819 22.50496 22.53613 22.57714 22.58350 22.61691 22.62624 22.64994 22.66549 22.67776 22.68960 22.71214 22.72294 22.79257 22.79538 31.55714 41.48394 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 O N 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 -0.456455 -0.040316 -0.595002 -0.670739 0.343575 0.303158 0.228026 0.241841 -0.329272 -0.444811 -0.414121 -0.408240 -0.414875 -0.343635 -0.241703 -0.244134 -0.246667 -0.247011 0.223671 0.204729 0.232888 0.256221 0.200662 0.226719 0.237859 0.234788 0.248816 0.247557 0.207336 0.201488 0.228343 0.227839 0.228394 0.228004 0.345065 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 N C C C C C C C C C C C C C C C C -0.111390 -0.040316 -0.166602 -0.181630 0.343575 0.303158 0.228026 0.241841 0.098110 -0.206952 -0.179333 -0.159424 -0.167319 0.065189 -0.013359 -0.016295 -0.018273 -0.019008 0.00000 1.58000676e-01 -4.24379684e-01 -2.53374638e-01 2.09108852e+02 -1.54296383e+01 2.28367484e+02 -9.15842613e+00 -4.76868688e+00 1.06095506e+02 -11.0959 -0.0006 -0.0005 -0.0003 2.0299 10.3606 33.5468 48.7710 73.7812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4251 48.5718 73.7606 85.0831 102.9890 132.9322 150.2896 211.8161 249.0514 254.6287 276.6631 301.6975 326.5357 343.9675 391.0697 410.2591 430.9807 464.3078 503.0419 505.2221 510.9836 568.4483 604.1801 618.0236 642.9258 705.9582 732.5630 749.8526 758.8994 780.8148 814.8917 820.3005 828.0122 849.5252 877.6033 891.1207 933.1986 951.6376 955.0492 975.5446 979.8779 987.7802 988.1650 995.9860 1018.3975 1042.2675 1045.1950 1067.6707 1078.9099 1115.1679 1128.0739 1135.5316 1173.8542 1174.9031 1190.7422 1201.0794 1210.4206 1215.1969 1221.1639 1255.9640 1278.5577 1292.2101 1296.1552 1306.2091 1330.8853 1350.0744 1367.7442 1374.4738 1377.6498 1410.0628 1433.5350 1436.4103 1460.4180 1468.7256 1471.9521 1479.3517 1486.1855 1490.0225 1569.6437 1585.0456 1608.2701 1611.4411 2850.9855 2890.4542 2947.3310 2996.7918 3005.0761 3022.8935 3051.3244 3063.3844 3115.2241 3120.6792 3124.5855 3128.4960 3139.6276 3142.5971 3160.0042 3161.6672 3575.3794 3.3225 2.6190 4.8719 4.1435 3.9299 3.8148 3.9132 3.3277 1.2648 2.8229 4.2011 3.5127 3.2317 4.2022 3.6479 2.9574 3.5764 2.8043 3.3402 3.3410 4.3601 3.4001 4.7020 6.7271 4.4153 4.0969 3.9019 2.5038 1.3814 1.7560 1.8528 1.9660 2.5610 3.3283 1.4413 1.6733 1.7735 1.5217 1.4299 6.2106 1.8735 1.3333 1.3318 7.1203 2.4667 2.2933 2.2622 2.2269 2.4642 1.8377 1.6611 1.7776 1.0600 1.0671 1.9792 1.3369 1.8602 1.4433 1.3666 1.7072 1.2099 1.7725 1.4873 1.4992 1.2131 1.3319 1.9015 2.4925 6.1706 1.4641 2.4469 2.1996 1.1214 1.2539 1.7085 1.1366 1.0843 3.0588 6.0576 6.9630 6.3290 6.5516 1.0712 1.0691 1.0557 1.0621 1.1031 1.0875 1.0946 1.0998 1.0870 1.0855 1.0880 1.0887 1.0937 1.0940 1.1006 1.1007 1.0666 0.0022 0.0036 0.0156 0.0177 0.0246 0.0397 0.0521 0.0880 0.0462 0.1078 0.1895 0.1884 0.2030 0.2929 0.3287 0.2933 0.3914 0.3562 0.4980 0.5025 0.6707 0.6473 1.0113 1.5139 1.0753 1.2030 1.2337 0.8295 0.4687 0.6308 0.7249 0.7795 1.0345 1.4152 0.6540 0.7829 0.9100 0.8119 0.7684 3.4824 1.0599 0.7665 0.7662 4.1615 1.5073 1.4678 1.4561 1.4956 1.6900 1.3465 1.2454 1.3505 0.8606 0.8679 1.6534 1.1363 1.6058 1.2558 1.2007 1.5867 1.1653 1.7438 1.4721 1.5070 1.2660 1.4303 2.0959 2.7743 6.9001 1.7152 2.9626 2.6740 1.4092 1.5937 2.1810 1.4656 1.4110 4.0011 8.7933 10.3069 9.6450 10.0236 5.1300 5.2627 5.4031 5.6199 5.8691 5.8548 6.0047 6.0810 6.2151 6.2286 6.2584 6.2780 6.3517 6.3658 6.4752 6.4826 8.0333 3.9814 11.1058 0.3652 0.3874 2.2406 0.5136 0.0888 5.1513 125.6924 29.2868 0.5150 5.0068 2.5141 0.6917 15.9486 1.2111 8.5044 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