Gaussian 09 GINC-KIMIK2029 CBGUSER 000030089 EM64L-G09RevD.01 1-May-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 286.22279999999984 0 1 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,8,5,6,7,9,10,12,13,14,15,11,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s1s6;s1s7;s3;s11;s11;s4s12;s4s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31661.inp" -scrdir="/scratch/" chk=000030089.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 000030089 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 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 10 5 6 7 8 11 36 14 15 8 24 25 9 26 27 10 28 29 30 31 32 33 34 35 12 13 14 16 15 17 18 19 20 37 21 38 22 39 23 40 22 41 23 42 43 44 1.4281 1.4281 1.4614 1.4694 1.4695 1.4243 1.4214 1.0113 1.347 1.3471 1.5232 1.099 1.0983 1.5261 1.0928 1.0976 1.5259 1.0978 1.096 1.0955 1.0882 1.0949 1.097 1.0968 1.0947 1.3985 1.3985 1.4051 1.4059 1.4052 1.406 1.3923 1.3923 1.3917 1.0679 1.3917 1.0853 1.3971 1.0886 1.3971 1.0885 1.3888 1.0863 1.389 1.0857 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 8 8 11 14 2 2 2 8 8 24 2 2 2 9 9 26 2 2 2 10 10 28 3 3 3 5 5 30 1 1 1 6 6 32 1 1 1 7 7 34 3 3 12 11 11 14 11 11 15 4 4 12 4 4 13 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 6 7 7 11 36 36 15 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 12 13 13 14 16 16 15 17 17 12 18 18 13 19 19 20 37 37 21 38 38 22 39 39 23 40 40 22 41 41 23 42 42 20 43 43 21 44 44 110.8146 110.7948 110.7975 110.0369 122.5256 118.5349 118.9048 120.0983 110.3606 111.3408 109.5399 110.2982 108.7158 106.4756 109.8468 112.8045 110.6786 104.8665 109.672 108.7933 109.8215 110.2693 110.3436 109.392 108.8977 108.0795 109.6395 111.0446 108.826 105.2058 103.3276 118.2395 110.3924 107.6298 109.4624 109.9497 111.7044 107.5773 110.3761 109.5019 107.6809 111.664 109.9029 107.5944 119.7237 119.7096 120.5667 117.7825 121.7754 120.4421 117.7829 121.7778 120.4393 121.888 120.0658 118.0461 121.8816 120.0657 118.0528 120.3783 131.299 106.9564 120.3787 123.0059 116.611 121.66 119.7689 118.571 121.6582 119.7733 118.5685 119.5091 120.5461 119.8892 119.5088 120.2655 120.2255 119.9644 119.9254 120.107 119.9623 119.9412 120.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 36 36 36 8 8 36 36 15 15 14 14 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 13 13 3 3 12 12 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 4 4 12 12 4 4 13 13 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 42 1 1 1 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 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 6 32 33 7 34 35 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 5 30 31 5 30 31 12 13 12 13 12 18 13 19 3 30 31 3 30 31 3 30 31 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 14 16 14 16 15 17 15 17 4 18 4 18 20 37 20 37 4 19 4 19 21 38 21 38 22 39 22 39 23 40 23 40 22 41 22 41 23 42 23 42 20 43 20 43 21 44 21 44 18 43 18 43 19 44 19 44 -59.7218 -179.7273 63.633 59.7725 -63.5475 179.743 -61.2685 61.5692 179.0695 176.3006 -60.8618 56.6385 -179.4847 63.9217 -58.2348 -56.6119 -173.2055 64.638 179.5269 58.9063 -60.4185 56.6557 -63.9649 176.7103 -148.6051 95.5655 -36.2554 33.5619 -82.2675 145.9116 -20.0073 159.9891 157.818 -22.1856 0.0005 179.9945 0.0053 179.9921 179.6597 -60.8614 63.7694 56.2148 175.6938 -59.6755 -60.1814 59.2975 -176.0718 57.9402 176.5392 -64.1029 179.4166 -61.9844 57.3735 -63.9122 54.6869 174.0447 -58.0341 64.0203 -176.6571 63.1155 -174.8301 -55.5075 -178.9641 -56.9096 62.413 179.9994 0.0053 0.003 -179.9911 -179.994 -0.0002 0.0024 179.9962 -0.0046 -179.9986 179.9896 -0.0045 179.9925 -15.2248 -0.0015 164.7813 -0.0067 -179.9937 179.9994 0.0124 -179.9965 -0.7935 -0.0028 179.2002 -179.9859 0.146 0.0082 -179.8598 179.9977 0.0272 -0.0151 -179.9855 0.0038 177.2908 -168.099 9.188 -0.0045 179.8208 -179.257 0.5683 -0.0061 -179.358 179.8635 0.5115 0.008 -179.9475 179.9788 0.0233 -0.0001 179.3507 -177.3052 2.0456 0.002 179.9574 -179.8234 0.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13812 LenP2D= 43491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.31D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00190 0.00484 0.00763 0.00876 0.01053 0.01432 0.01723 0.01821 0.01918 0.02064 0.02079 0.02099 0.02110 0.02123 0.02136 0.02154 0.02159 0.02161 0.02179 0.02183 0.02195 0.02205 0.02209 0.02217 0.02242 0.02272 0.02308 0.02761 0.03336 0.04521 0.04574 0.04663 0.05060 0.05251 0.05572 0.05653 0.05717 0.05831 0.06334 0.06355 0.08687 0.08923 0.09019 0.09172 0.09307 0.09366 0.10880 0.11608 0.11652 0.12749 0.12825 0.13327 0.14659 0.15242 0.15716 0.15958 0.15977 0.15997 0.15999 0.16013 0.16048 0.16161 0.16430 0.18933 0.21591 0.21768 0.22000 0.22011 0.22574 0.22628 0.22888 0.24142 0.24459 0.24723 0.24937 0.24967 0.26558 0.28446 0.29764 0.30148 0.33648 0.33863 0.33884 0.33934 0.34006 0.34034 0.34101 0.34130 0.34262 0.34270 0.34453 0.34500 0.34891 0.34978 0.34992 0.35091 0.35222 0.35270 0.35278 0.35304 0.35358 0.36403 0.37543 0.38276 0.39232 0.39935 0.40271 0.40953 0.41608 0.41907 0.42219 0.43640 0.44729 0.44851 0.45578 0.45682 0.45774 0.46399 0.46897 0.46994 0.47045 0.51182 0.54357 0.54980 0.86990 RFO step: Lambda=-1.10507838D-08. 1 2 3 0.00208852 0.00000251 0.00000000 0.00000146 0.00000007 0.00000007 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 2.78102 2.78217 2.79410 2.81255 2.81057 2.78788 2.63451 1.92948 2.58993 2.59233 2.92690 2.11529 2.09625 2.90517 2.08855 2.11484 2.90598 2.11473 2.09130 2.09397 2.08355 2.08313 2.10010 2.10031 2.08329 2.72127 2.73204 2.76171 2.72269 2.75281 2.71707 2.72238 2.72053 2.63275 2.06490 2.63547 2.07373 2.62817 2.06798 2.62952 2.06800 2.71232 2.07023 2.71039 2.07018 2.07059 2.07035 1.91066 1.97581 1.97127 1.92152 2.22366 1.99557 2.01952 2.04673 1.94754 1.96695 1.87786 1.90503 1.89398 1.86936 1.91900 1.91567 1.93884 1.90095 1.90543 1.88323 1.91824 1.94928 1.90129 1.90021 1.90751 1.88671 1.92125 1.96001 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0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 -0.00016 -0.00003 -0.00025 -0.00008 -0.00005 0.00003 0.00012 0.00003 -0.00012 -0.00001 -0.00008 0.00004 -0.00001 0.00003 0.00001 -0.00004 -0.00004 0.00005 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00010 -0.00014 -0.00001 0.00010 0.00014 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00003 -0.00012 0.00010 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00008 -0.00007 -0.00008 0.00006 0.00013 0.00008 0.00170 0.00181 0.00180 0.00184 0.00195 0.00194 0.00021 0.00025 0.00016 0.00000 0.00004 -0.00004 -0.00010 -0.00012 -0.00009 -0.00001 -0.00003 -0.00001 0.00180 0.00187 0.00185 0.00044 0.00051 0.00049 -0.00150 -0.00124 -0.00012 0.00014 -0.00003 -0.00002 0.00005 0.00007 0.00109 0.00097 0.00118 0.00096 0.00084 0.00106 0.00096 0.00085 0.00106 0.00008 0.00007 0.00010 0.00008 0.00007 0.00010 0.00009 0.00008 0.00011 -0.00005 -0.00009 -0.00008 -0.00005 -0.00009 -0.00008 -0.00008 -0.00011 -0.00010 0.00029 0.00037 0.00004 0.00011 -0.00027 -0.00028 -0.00002 -0.00003 -0.00001 -0.00003 -0.00008 -0.00010 -0.00009 -0.00018 -0.00001 -0.00010 -0.00003 -0.00005 -0.00002 -0.00004 0.00005 0.00009 0.00004 0.00008 0.00014 0.00010 0.00015 0.00012 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00005 0.00017 0.00014 -0.00001 0.00000 -0.00005 -0.00003 -0.00009 -0.00006 -0.00005 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00006 0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 2.78103 2.78215 2.79407 2.81256 2.81055 2.78799 2.63463 1.92950 2.58993 2.59229 2.92695 2.11532 2.09626 2.90518 2.08853 2.11484 2.90599 2.11475 2.09131 2.09396 2.08351 2.08313 2.10010 2.10031 2.08329 2.72128 2.73198 2.76173 2.72266 2.75290 2.71707 2.72235 2.72053 2.63276 2.06492 2.63547 2.07373 2.62818 2.06798 2.62952 2.06800 2.71231 2.07023 2.71040 2.07018 2.07059 2.07035 1.91059 1.97586 1.97111 1.92149 2.22341 1.99550 2.01946 2.04676 1.94766 1.96698 1.87774 1.90502 1.89391 1.86939 1.91899 1.91570 1.93886 1.90090 1.90539 1.88328 1.91826 1.94926 1.90131 1.90022 1.90750 1.88669 1.92126 1.95991 1.89337 1.88392 1.92285 1.88225 1.94143 1.84186 1.91515 1.93835 1.91122 1.91480 1.93950 1.91478 1.84279 1.91073 1.93989 1.91519 2.14006 2.08002 2.06293 2.05903 2.16408 2.05857 2.06522 2.15510 2.06263 2.16570 2.04289 2.07413 2.16124 2.04661 2.07512 2.11852 2.09039 2.07301 2.11930 2.10834 2.05546 2.11582 2.03554 2.13149 2.11602 2.03600 2.13115 2.10073 2.09258 2.08973 2.09844 2.09468 2.09000 2.09372 2.09938 2.08967 2.09406 2.10028 2.08877 -1.01510 -3.11889 1.10246 1.01708 -1.09833 3.12223 -1.32809 0.82264 2.87945 2.75654 -1.37591 0.68090 3.05932 0.96858 -1.11276 -0.99909 -3.08982 1.11202 -3.05406 1.11818 -0.96458 1.00172 -1.10923 3.09120 -2.26981 1.91395 -0.16465 0.53810 -1.56132 2.64327 -0.63762 2.52457 2.84155 -0.27944 0.00257 -3.10587 -0.06509 3.09884 -3.07946 -0.93475 1.11640 1.01815 -3.12032 -1.06917 -1.01346 1.13125 -3.10079 1.01374 3.05967 -1.10611 3.11346 -1.12380 0.99360 -1.11736 0.92857 3.04597 -1.01876 1.09903 -3.06559 1.12144 -3.04396 -0.92540 -3.10446 -0.98667 1.13189 3.05748 -0.14454 -0.10452 2.97665 -3.11222 0.00504 0.04906 -3.11687 0.08302 -3.09228 -3.00186 0.10602 3.12604 -0.07006 -0.07596 3.01113 0.03939 -3.12489 -3.07918 0.03973 3.12602 -0.03038 -0.03988 3.08691 3.04935 -0.06484 -0.06090 3.10810 3.10705 -0.03240 -0.01334 3.13039 -0.00226 3.12099 -3.08988 0.03337 0.01263 -3.14149 -3.11459 0.01448 -0.01826 -3.12863 3.09441 -0.01597 -0.01454 3.13951 3.12480 -0.00434 0.05112 -3.12152 -3.07217 0.03838 0.01529 -3.13867 -3.11381 0.01541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.009276 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.960288e-08 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 9 10 5 6 7 8 11 36 14 15 8 24 25 9 26 27 10 28 29 30 31 32 33 34 35 12 13 14 16 15 17 18 19 20 37 21 38 22 39 23 40 22 41 23 42 43 44 1.4717 1.4723 1.4786 1.4883 1.4873 1.4753 1.3941 1.021 1.3705 1.3718 1.5489 1.1194 1.1093 1.5373 1.1052 1.1191 1.5378 1.1191 1.1067 1.1081 1.1026 1.1023 1.1113 1.1114 1.1024 1.44 1.4457 1.4614 1.4408 1.4567 1.4378 1.4406 1.4396 1.3932 1.0927 1.3946 1.0974 1.3908 1.0943 1.3915 1.0943 1.4353 1.0955 1.4343 1.0955 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 6 8 8 11 14 2 2 2 8 8 24 2 2 2 9 9 26 2 2 2 10 10 28 3 3 3 5 5 30 1 1 1 6 6 32 1 1 1 7 7 34 3 3 12 11 11 14 11 11 15 4 4 12 4 4 13 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 6 7 7 11 36 36 15 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 12 13 13 14 16 16 15 17 17 12 18 18 13 19 19 20 37 37 21 38 38 22 39 39 23 40 40 22 41 41 23 42 42 20 43 43 21 44 44 109.4729 113.2055 112.9456 110.0952 127.4064 114.3378 115.7098 117.269 111.586 112.6979 107.5934 109.1499 108.5173 107.1062 109.9504 109.7601 111.0875 108.9163 109.1731 107.9012 109.9069 111.6855 108.9362 108.874 109.2922 108.1008 110.0793 112.3001 108.4899 107.941 110.1655 107.8372 111.2362 105.5311 109.7318 111.0596 109.5037 109.7092 111.1251 109.7086 105.5828 109.4798 111.1473 109.7304 122.6233 119.1706 118.1962 117.9735 123.9939 117.9457 118.329 123.4769 118.18 124.0868 117.0472 118.8394 123.8306 117.2608 118.8965 121.3835 119.7731 118.7716 121.4267 120.8002 117.7678 121.228 116.6255 122.127 121.239 116.6527 122.1082 120.3629 119.8961 119.7328 120.2315 120.0165 119.7481 119.9603 120.2868 119.7289 119.9803 120.3384 119.6774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 36 36 36 8 8 36 36 15 15 14 14 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 3 3 13 13 3 3 12 12 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 4 4 12 12 4 4 13 13 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 17 17 42 1 1 1 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 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 6 32 33 7 34 35 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 5 30 31 5 30 31 12 13 12 13 12 18 13 19 3 30 31 3 30 31 3 30 31 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 14 16 14 16 15 17 15 17 4 18 4 18 20 37 20 37 4 19 4 19 21 38 21 38 22 39 22 39 23 40 23 40 22 41 22 41 23 42 23 42 20 43 20 43 21 44 21 44 18 43 18 43 19 44 19 -58.1562 -178.6951 63.1705 58.2712 -62.9372 178.8865 -76.1913 47.0306 164.8775 157.833 -78.9451 38.9018 175.2741 55.4816 -63.7656 -57.2437 -177.0362 63.7166 -174.9786 64.0739 -55.2609 57.3951 -63.5524 177.1128 -130.154 109.5542 -9.5397 30.8058 -89.486 151.4201 -36.4468 144.7185 162.8158 -16.0189 0.1489 -177.9524 -3.7326 177.5465 -176.5022 -53.6128 63.897 58.2809 -178.8298 -61.3199 -58.1221 64.7672 -177.7229 58.0788 175.3023 -63.3811 178.3832 -64.3933 56.9234 -64.0252 53.1983 174.5149 -58.3678 62.9748 -175.641 64.2564 -174.401 -53.0168 -177.8684 -56.5258 64.8584 175.1639 -8.3023 -5.9906 170.5432 -178.3015 0.3046 2.8121 -178.5818 4.7575 -177.1729 -171.9895 6.08 179.1139 -4.0038 -4.3514 172.5309 2.2582 -179.0405 -176.4228 2.2785 179.1049 -1.7453 -2.2871 176.8627 174.7071 -3.7207 -3.4978 178.0743 178.0216 -1.8559 -0.7648 179.3577 -0.134 178.817 -177.0468 1.9043 0.7241 -179.9941 -178.4505 0.8313 -1.0409 -179.2543 177.2996 -0.9138 -0.8342 179.8791 179.0366 -0.2502 2.9302 -178.8464 -176.0225 2.2009 0.8774 -179.8311 -178.4064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,8,5,6,7,9,10,12,13,14,15,11,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s1s6;s1s7;s3;s11;s11;s4s12;s4s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846299 0.000000 6.400913 3.695149 0.000000 9.707445 7.434571 4.191452 0.000000 4.196799 1.461363 2.409800 6.384205 0.000000 2.426345 1.469443 4.182758 7.286430 2.412381 0.000000 2.425938 1.469545 4.821384 8.704906 2.412505 2.408020 0.000000 5.116331 2.450440 1.424308 5.100711 1.523200 2.890604 3.762681 0.000000 1.428106 2.451690 5.642348 8.636758 3.759068 1.526062 2.826781 4.283784 0.000000 1.428060 2.451264 6.119261 9.835428 3.758768 2.826682 1.525906 4.900117 2.351220 0.000000 7.422661 4.881584 1.421358 2.770093 3.704317 5.062507 6.092750 2.495178 6.511354 7.322131 0.000000 7.542539 5.229615 2.438674 2.405899 4.349960 5.124973 6.595949 2.910996 6.430060 7.627158 1.398483 0.000000 8.541831 6.009982 2.438528 2.405950 4.703716 6.229737 7.082007 3.735634 7.722422 8.408829 1.398515 2.429157 0.000000 8.772759 6.586063 3.707446 1.347017 5.710225 6.352080 7.946568 4.304668 7.611883 8.955173 2.400381 1.405081 2.764890 0.000000 9.612862 7.197599 3.707430 1.347091 5.973695 7.239043 8.338906 4.878301 8.690059 9.604233 2.400474 2.764949 1.405151 2.334320 0.000000 6.718599 4.601856 2.843820 3.681436 4.080433 4.374722 6.055369 2.607315 5.490871 6.874455 2.450099 1.405898 3.725520 2.439783 4.170269 0.000000 8.806997 6.234637 2.843630 3.681542 4.807413 6.666594 7.076670 4.225514 8.188136 8.517302 2.450205 3.725586 1.405954 4.170266 2.439858 4.900102 0.000000 9.195476 7.257013 4.836935 2.373242 6.599421 6.838413 8.677612 5.150255 7.917811 9.515661 3.665292 2.398441 4.157183 1.392334 3.608057 2.772105 5.562597 0.000000 10.768679 8.354881 4.836909 2.373278 7.057774 8.442515 9.396471 6.102125 9.921238 10.725788 3.665404 4.157213 2.398560 3.608013 1.392305 5.562571 2.772272 4.746292 0.000000 7.295932 5.554494 4.235447 4.168416 5.283224 5.092077 7.018249 3.881050 5.945670 7.623584 3.716177 2.427388 4.856306 2.821609 4.996252 1.391680 6.133876 2.412237 6.355031 0.000000 10.070850 7.559793 4.235244 4.168526 6.125019 7.971232 8.318043 5.612156 9.496816 9.782750 3.716259 4.856347 2.427429 4.996239 2.821642 6.133853 1.391666 6.355067 2.412416 7.283019 0.000000 8.541790 6.827138 5.058612 3.659018 6.432106 6.304974 8.282098 4.992756 7.185993 8.932530 4.184978 2.786739 5.026770 2.435654 4.769870 2.402013 6.409062 1.397080 6.012455 1.388828 7.375941 0.000000 10.983694 8.522281 5.058569 3.659071 7.132664 8.772921 9.397719 6.417734 10.290451 10.815495 4.185129 5.026835 2.786859 4.769841 2.435626 6.409075 2.402182 6.012471 1.397101 7.375947 1.389042 7.205173 0.000000 4.394775 2.124229 2.646438 6.346074 1.099014 2.697156 2.691622 2.165507 4.099693 4.096099 3.787917 4.575967 4.561112 5.830545 5.819383 4.542489 4.512337 6.805817 6.786449 5.765877 5.730583 6.789283 6.759808 0.000000 4.797853 2.101292 2.652664 6.833728 1.098284 3.365414 2.630492 2.144749 4.550311 4.049512 4.068105 4.891244 4.933212 6.255634 6.287292 4.724104 4.811376 7.228161 7.283817 5.979724 6.082265 7.122679 7.208230 1.760313 0.000000 3.323235 2.144377 3.891688 6.558603 2.736449 1.092828 3.380279 2.592124 2.092584 3.790464 4.545161 4.350789 5.800764 5.519672 6.679211 3.454411 6.451820 5.875313 7.954950 4.041234 7.775881 5.256490 8.443548 3.134040 3.738492 0.000000 2.714869 2.122032 4.326688 7.230379 2.662414 1.097583 2.705202 3.264998 2.158997 3.260753 5.114946 5.290500 6.121968 6.428866 7.102746 4.768872 6.471838 6.994543 8.213790 5.539100 7.689819 6.616724 8.481194 2.477346 3.666407 1.780953 0.000000 2.703999 2.117229 4.977352 8.724669 2.661723 2.693803 1.097848 4.092994 3.248482 2.155481 6.184549 6.789810 7.030087 8.079683 8.274824 6.414371 6.916900 8.881991 9.240164 7.427059 8.069611 8.605416 9.160083 2.469818 2.970361 3.725618 2.525887 0.000000 3.361291 2.116723 4.961133 9.048561 2.674039 3.366853 1.095961 4.061115 3.809236 2.147741 6.331988 6.967687 7.254210 8.350194 8.581521 6.500833 7.105028 9.161999 9.586813 7.544788 8.315177 8.819735 9.480441 3.060627 2.417678 4.229578 3.715822 1.775724 0.000000 5.280806 2.638513 2.085488 5.550882 2.096539 3.247407 3.972596 1.095460 4.400563 4.946700 3.063566 3.249877 4.359463 4.637334 5.442358 2.642633 4.900557 5.332920 6.703623 3.770935 6.287640 4.995196 7.070898 3.026046 2.398941 2.872854 3.905368 4.555444 4.134409 0.000000 4.876261 2.631663 2.052572 4.890206 2.066016 2.468988 3.996450 1.088171 3.881678 4.970596 2.637488 2.703008 3.894255 3.996572 4.850263 2.259899 4.578308 4.698426 6.118175 3.386648 5.918850 4.466835 6.577653 2.393084 2.987096 1.925166 2.708478 4.206386 4.548045 1.874087 0.000000 2.045835 3.400352 6.229470 8.792764 4.563120 2.160527 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7.073665 10.995988 4.650089 3.852230 2.191650 5.889667 3.331967 1.102431 8.315615 8.977146 9.192915 10.302395 10.503619 8.666106 9.032862 11.115732 11.494306 9.635155 10.157723 10.822031 11.350873 5.056496 4.661598 4.890984 4.095042 2.479320 2.555549 5.834198 6.218507 4.112526 3.665147 1.810508 0.000000 6.867417 3.984321 1.021035 4.823166 2.559530 4.884408 4.848801 2.111993 6.280639 6.252675 2.054533 3.358435 2.582211 4.536742 4.024311 3.978920 2.517840 5.821155 4.986173 5.369538 3.865582 6.164071 4.932452 2.727735 2.380871 4.730275 5.108145 5.082020 4.652190 2.695501 2.951375 7.051863 6.416481 6.384657 7.010793 0.000000 6.983653 4.571870 2.722049 4.674471 3.995048 4.828035 5.983455 2.471394 5.820685 6.794600 2.800284 2.198497 4.216397 3.480534 4.929678 1.092698 5.265935 3.925390 6.351466 2.144861 6.579475 3.437206 7.048265 4.554200 4.539643 4.022723 5.519779 6.614485 6.142227 2.247563 2.216636 6.363756 5.492684 6.538040 7.843587 3.656137 0.000000 8.105792 5.390159 2.628228 4.688877 3.919176 6.159624 6.023976 3.828996 7.640980 7.533680 2.809735 4.233247 2.210735 4.948504 3.489668 5.289633 1.097371 6.377502 3.928135 6.606372 2.138981 7.077765 3.433765 3.573740 3.668372 6.079210 6.071055 5.935714 5.826581 4.578046 4.449097 8.320384 7.967396 7.858271 8.153427 1.911703 5.260899 0.000000 10.913138 8.698561 5.914549 2.566720 7.819229 8.466588 10.114998 6.520297 9.622558 11.079881 4.648236 3.470971 4.838626 2.164715 3.934781 3.928403 6.225070 1.094328 4.830358 3.455569 6.788893 2.179572 6.188142 7.696665 8.468570 7.494414 8.642639 10.353802 10.447368 6.946706 5.915760 9.741767 9.607320 11.100671 12.105535 6.698010 5.018734 7.032268 0.000000 11.813328 9.261463 5.887891 2.570491 7.919153 9.427817 10.305216 7.145506 10.917574 11.672972 4.654029 4.844800 3.466722 3.935966 2.164161 6.222328 3.925627 4.829443 1.094338 6.778350 3.455567 6.181640 2.180030 7.428510 8.169972 8.852429 9.252506 10.202112 10.402752 7.902741 7.060737 11.238953 11.212982 11.965852 12.472384 6.014791 7.006878 5.022085 4.614601 0.000000 8.428530 6.536549 5.060104 5.311477 6.230935 6.376816 7.993781 4.788845 7.067532 8.533334 4.699188 3.461846 5.925412 3.948961 6.116858 2.159307 7.217097 3.433599 7.514570 1.095519 8.390825 2.195432 8.522158 6.689435 6.914161 5.365137 7.071112 8.639293 8.304735 4.557227 4.170367 7.321186 6.605276 8.189860 9.629168 6.033636 2.465382 7.443455 4.359307 7.866738 0.000000 10.254327 7.699074 4.968710 5.318812 6.257859 8.353716 8.194572 6.229800 9.858598 9.726566 4.698501 5.929209 3.461399 6.124365 3.950223 7.219476 2.161864 7.528611 3.434399 8.394952 1.095490 8.534361 2.194654 5.707008 5.990779 8.280706 8.070227 7.905722 7.989806 7.011473 6.715757 10.448886 10.291043 10.157913 10.237512 4.343384 7.416354 2.454045 7.883737 4.360436 9.353434 0.000000 10.286376 8.368927 6.296169 4.556732 7.841323 8.035257 9.854687 6.421561 8.881837 10.532671 5.403343 3.964543 6.184745 3.461375 5.770869 3.440252 7.617975 2.161452 6.953728 2.195544 8.504730 1.095707 8.212010 8.001271 8.577892 6.962081 8.472326 10.309460 10.237052 6.520456 5.691148 8.956614 8.620523 10.352716 11.621617 7.246615 4.331086 8.169874 2.525445 6.953578 2.522249 9.574563 0.000000 11.951519 9.390727 6.234908 4.562198 7.953639 9.792997 10.131026 7.579235 11.330290 11.619945 5.407003 6.188569 3.962018 5.774161 3.461365 7.614209 3.439253 6.959014 2.162538 8.496885 2.193964 8.211833 1.095584 7.359277 7.929981 9.483556 9.492836 9.869896 10.071474 8.389595 7.786961 11.771651 11.741063 12.025084 12.247628 5.945914 8.137707 4.324646 6.961856 2.526599 9.559674 2.520331 9.114972 0.000000 0.3901747 0.1268715 0.1009500 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= 262 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13652 LenP2D= 42614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.62D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.401147762164 -974.513521688788 -0.112373926624 -974.553541672059 -0.040019983271 -974.006985199495 0.546556472564 -974.670254350770 -0.663269151275 -974.720033006833 -0.049778656063 -974.723581381355 -0.003548374522 -974.723809713220 -0.000228331866 -974.723898438122 -0.000088724902 -974.723643117139 0.000255320983 -974.723641008058 0.000002109081 -974.723643868661 -0.000002860602 -974.723643970880 -0.000000102219 -974.723644109733 -0.000000138853 -974.723644112950 -0.000000003217 -974.723644113241 -0.000000000291 -974.723644113360 -0.000000000119 -974.723644113312 0.000000000048 -974.723644113 18 9.718109501719e+02 -5.941118716001e+03 2.158193799635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10855183e+00 9.81143633e-01 -7.27309753e-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 8 7 7 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 0.023077313 0.000365849 0.023930723 -0.004080540 -0.002987940 -0.009524701 -0.041930969 -0.010847369 0.009751838 -0.032205558 -0.017277817 0.011069173 0.000870436 0.007790522 -0.010158706 0.011350679 -0.013704530 -0.004296168 0.006197511 -0.004395582 -0.008684560 0.025651134 0.033194764 0.003905665 -0.007812894 -0.006117654 0.005625036 0.001829581 0.013610842 -0.006811880 0.046055948 0.025186555 -0.020390765 0.029124010 0.012761490 -0.005461303 0.016409847 0.017479883 -0.009470316 -0.012884495 0.009639108 0.008011889 0.000297680 -0.017173774 0.000055145 0.006181423 -0.054147901 -0.015667153 -0.006089361 0.022024194 0.000591729 -0.003373452 -0.043169966 0.003844149 -0.035393278 0.022368917 0.009692081 0.010600558 0.006453502 -0.003427117 0.023420084 0.013586169 -0.008803895 -0.027562317 -0.010018100 0.012562601 -0.022756907 -0.019209811 0.008309071 -0.005038495 0.006079376 0.012090694 0.003820065 0.005265046 -0.005885324 -0.008507498 -0.002004009 -0.002963593 -0.002618928 0.004453713 0.012708077 0.000472586 0.008284352 0.011103566 -0.002508884 0.003492700 -0.005886309 0.006208738 -0.013159509 0.000793122 -0.002439483 -0.011769608 -0.004536752 0.002012006 -0.001407720 0.005991265 -0.002643743 -0.004583770 -0.010105569 -0.001690641 -0.003489578 -0.010585743 0.004690694 0.002869843 0.003721800 -0.001264724 0.006447214 -0.000496650 0.002943186 0.016404209 -0.001648980 0.007577850 0.000778221 -0.001219551 -0.005487101 0.002497137 0.001146892 -0.001249617 -0.005937259 0.000713470 0.005741237 -0.002139472 -0.002023879 0.000876762 0.006656004 -0.000572896 -0.002106679 -0.006640308 0.001361905 -0.005763763 0.002492066 0.001641916 0.054147901 0.013900813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.777981895518 -974.777997117455 -0.000015221937 -974.777997082830 0.000000034625 -974.777997172964 -0.000000090134 -974.777997187358 -0.000000014395 -974.777997196808 -0.000000009449 -974.777997197377 -0.000000000569 -974.777997197401 -0.000000000024 -974.777997197355 0.000000000046 -974.777997197 9 9.698748182223e+02 -5.840258104996e+03 2.108976505457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85935 0.95042 0.90163 1.19150 1.08557 1.12322 0.40123 0.27045 0.32838 1.15940 0.83091 0.83012 0.75034 0.90214 1.00958 1.09769 0.07401 0.18081 0.25618 1.15907 0.83125 0.81000 0.74825 0.94017 1.00935 1.17089 0.10240 0.21918 0.42149 1.15975 0.83025 0.88287 0.78352 1.06534 0.94364 0.91550 0.23740 -0.05540 0.29172 1.17435 0.81414 0.73125 0.65063 0.80630 0.88678 0.93498 0.05410 0.12631 0.20444 1.17432 0.81420 0.73372 0.61323 0.90551 0.89812 0.83460 0.08639 0.15413 0.12006 1.17433 0.81420 0.73438 0.60879 0.84624 0.84273 0.94485 0.04951 0.12249 0.21276 1.17432 0.81417 0.73208 0.64697 0.77697 0.90826 0.94732 0.04454 0.12381 0.22204 1.17441 0.81415 0.74422 0.61662 0.80792 0.80805 0.97177 0.07143 0.10634 0.20779 1.17441 0.81414 0.74429 0.61364 0.90882 0.88391 0.79411 0.12859 0.14480 0.10892 1.17439 0.81382 0.76232 0.33967 0.84667 0.93773 0.77654 -0.01218 -0.09257 0.16111 1.17429 0.81384 0.74659 0.45034 0.88804 0.90124 0.83539 -0.03143 -0.11616 0.12681 1.17428 0.81382 0.74488 0.47410 0.89881 0.90950 0.81916 -0.09578 -0.16588 0.18340 1.17439 0.81379 0.76619 0.40808 0.86150 0.92273 0.79053 0.16757 -0.02814 0.21949 1.17439 0.81378 0.76610 0.40511 0.90017 0.88311 0.79423 0.06219 0.10639 0.19323 1.17436 0.81400 0.75170 0.54610 0.88830 0.92374 0.80787 0.19917 -0.01456 0.21982 1.17436 0.81403 0.74830 0.54583 0.91325 0.91264 0.79292 0.15871 0.03517 0.25340 1.17440 0.81399 0.75597 0.54499 0.90569 0.90888 0.79325 0.15341 0.06042 0.20833 1.17441 0.81399 0.75675 0.54292 0.91025 0.92551 0.77038 0.19281 0.00062 0.22598 1.17439 0.81412 0.75015 0.55344 0.87713 0.92980 0.80371 0.10893 0.07771 0.20487 1.17440 0.81412 0.75216 0.54574 0.88991 0.93826 0.77830 0.02400 0.15697 0.20925 1.17442 0.81413 0.75511 0.54683 0.87181 0.94352 0.78815 0.03083 0.13390 0.17553 1.17442 0.81414 0.75498 0.54519 0.90107 0.93052 0.77288 0.09015 0.02880 0.22366 0.50969 0.28499 0.51554 0.28740 0.51533 0.27630 0.50890 0.29272 0.50964 0.29547 0.51397 0.27512 0.51306 0.25827 0.51528 0.23290 0.51541 0.26610 0.51196 0.29409 0.51192 0.29403 0.51553 0.26793 0.50125 0.20933 0.52081 0.22775 0.51999 0.29505 0.51253 0.22339 0.51243 0.22249 0.51637 0.25727 0.51628 0.25799 0.51578 0.25456 0.51560 0.25395 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 O N N 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 -0.244173 -0.091161 -0.412045 -0.054588 -0.383257 -0.334278 -0.350284 -0.390475 -0.322683 -0.315627 0.292492 0.211041 0.243710 -0.096120 -0.098699 -0.310502 -0.348599 -0.319325 -0.313628 -0.294244 -0.283110 -0.234243 -0.235818 0.205316 0.197056 0.208366 0.198375 0.194893 0.210903 0.228666 0.251819 0.218489 0.193951 0.194059 0.216539 0.289430 0.251432 0.184953 0.264084 0.265081 0.226354 0.225735 0.229668 0.230448 0.00000 1.09379756e+00 8.57738958e-01 -6.62571820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7802 2.1802 -1.6841 3.9139 -156.0627 -118.1812 -140.2318 -4.0963 -9.0212 -3.1496 -17.9041 19.9773 -2.0732 -4.0963 -9.0212 -3.1496 -163.1902 -8.9875 4.9274 -17.6482 35.1038 -40.5701 -4.3044 -0.7124 -6.1432 -18.3024 -11145.6381 -2988.3429 -543.7908 -441.2347 -568.7479 -289.7560 -71.2215 -37.3943 -89.4185 -2005.4510 -1855.4954 -679.7895 -91.4559 -71.3085 -125.1425 0 -974.7779972 3.181E-9 8.228E-6 -13.3112789,14.8526668,-1.5413878,-3.0455047,-6.707059,-2.3416673 C01 [X(C19H21N3O1)] 1.0937976 0.857739 -0.6625718 @ -0.000003142 -0.000002499 -0.000001930 -0.000004070 0.000001444 0.000001698 -0.000018562 -0.000001737 -0.000039328 0.000004772 0.000018015 -0.000005500 0.000010605 -0.000005424 0.000004389 -0.000007409 -0.000002090 -0.000004049 -0.000002584 -0.000002953 0.000008688 0.000036526 -0.000003822 0.000023690 0.000002535 -0.000003104 0.000000109 0.000005095 -0.000009272 0.000011826 -0.000011539 0.000014232 0.000028736 0.000005228 -0.000005334 -0.000013073 0.000016210 0.000008696 -0.000010237 -0.000008755 -0.000009703 0.000001650 -0.000015247 -0.000020730 0.000004839 -0.000006100 0.000002379 0.000001999 0.000000508 -0.000008621 0.000003815 -0.000002008 0.000012665 -0.000006748 0.000004981 0.000006282 -0.000002073 -0.000010385 -0.000004245 -0.000000110 0.000000738 0.000003859 0.000003008 0.000007496 0.000003559 -0.000007527 0.000002036 0.000003065 -0.000003412 -0.000000110 0.000002255 0.000004604 0.000003687 -0.000004308 -0.000004079 0.000001247 -0.000003372 0.000000856 -0.000000989 -0.000003713 0.000001986 -0.000000419 -0.000002412 0.000003757 0.000003199 -0.000000751 0.000003626 -0.000005742 0.000005433 -0.000000305 -0.000004532 0.000001028 -0.000004030 -0.000003205 -0.000002739 0.000000796 -0.000000403 -0.000002479 0.000000966 -0.000000067 -0.000003238 0.000003179 -0.000000613 -0.000003981 0.000004474 0.000007820 0.000007729 0.000006085 -0.000003529 -0.000000196 -0.000000434 0.000001229 0.000002884 -0.000004843 -0.000003625 0.000001443 -0.000006270 -0.000000187 0.000002689 -0.000002876 -0.000000944 0.000002469 -0.000001544 0.000002796 0.000001484 -0.000001539 -0.000005235 0.000002550 -0.000005674 0.000002693 0.000002562 0.000000804 286.22279999999984 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,8,5,6,7,9,10,12,13,14,15,11,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s1s6;s1s7;s3;s11;s11;s4s12;s4s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000030089 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,8,5,6,7,9,10,12,13,14,15,11,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s1s6;s1s7;s3;s11;s11;s4s12;s4s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32665.inp" -scrdir="/scratch/" chk=000030089-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 000030089 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 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.000264 0.000063 0.080910 0.026054 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1786.6287934865 272 636 272 82 82 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 44 44 44 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 0 286.22279999999984 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,8,5,6,7,9,10,12,13,14,15,11,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s1s6;s1s7;s3;s11;s11;s4s12;s4s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.908048 0.000000 6.652294 3.790723 0.000000 10.122412 7.602770 4.302801 0.000000 4.313744 1.478572 2.478782 6.421217 0.000000 2.483584 1.488336 4.474714 7.654968 2.477001 0.000000 2.482788 1.487291 4.912702 8.858993 2.472418 2.438908 0.000000 5.307016 2.504026 1.475281 5.330472 1.548851 3.153947 3.809346 0.000000 1.471655 2.477906 5.868389 9.047390 3.819147 1.537350 2.867932 4.457289 0.000000 1.472260 2.476751 6.203159 10.071870 3.815892 2.868461 1.537778 4.935008 2.403721 0.000000 7.697809 4.948577 1.394122 2.909941 3.683072 5.349511 6.152823 2.572703 6.773276 7.414387 0.000000 8.101512 5.537832 2.486343 2.501850 4.522903 5.684005 6.902525 3.156260 6.977814 7.986828 1.440033 0.000000 8.687363 5.958495 2.449185 2.495796 4.569285 6.374168 7.003141 3.788405 7.868812 8.378883 1.445733 2.476127 0.000000 9.326089 6.865111 3.787167 1.370535 5.834009 6.861140 8.224260 4.560017 8.157199 9.316211 2.486722 1.461435 2.811879 0.000000 9.842780 7.212075 3.765530 1.371803 5.887051 7.444975 8.325873 5.005064 8.922137 9.658774 2.492179 2.818127 1.456724 2.341584 0.000000 7.687444 5.302359 3.002144 3.769228 4.601166 5.385846 6.744703 3.089750 6.462125 7.614564 2.543541 1.440786 3.824972 2.487002 4.246792 0.000000 8.802067 6.085757 2.918404 3.767560 4.616972 6.684995 6.870534 4.258935 8.200979 8.350760 2.539814 3.822852 1.437810 4.244988 2.483458 5.071500 0.000000 9.960113 7.704166 4.979692 2.397788 6.856358 7.526954 9.135240 5.505293 8.673031 10.080322 3.799336 2.498451 4.252466 1.440620 3.647534 2.834738 5.684728 0.000000 10.931761 8.327434 4.943003 2.400750 6.947381 8.589400 9.320962 6.245350 10.099427 10.719737 3.804259 4.257117 2.494282 3.648024 1.439645 5.682352 2.831854 4.796896 0.000000 8.474494 6.364898 4.391510 4.219234 5.842466 6.238730 7.838705 4.366647 7.138932 8.551888 3.809095 2.471334 4.941624 2.854550 5.044193 1.393190 6.283246 2.447056 6.434468 0.000000 9.986620 7.355674 4.312564 4.224082 5.895357 7.917211 8.037158 5.641074 9.444054 9.543681 3.810028 4.944566 2.470498 5.048462 2.854885 6.283934 1.394631 6.443089 2.447029 7.403266 0.000000 9.582249 7.494792 5.223189 3.681137 6.863867 7.258734 8.971216 5.434034 8.223677 9.746554 4.307832 2.869021 5.118350 2.467205 4.804890 2.454098 6.546189 1.390767 6.062854 1.435299 7.475475 0.000000 11.004841 8.397607 5.164222 3.685696 6.960076 8.802663 9.205825 6.512469 10.337699 10.678455 4.311470 5.121996 2.866537 4.807434 2.467101 6.543702 2.452839 6.067254 1.391480 7.469098 1.434278 7.266693 0.000000 4.614480 2.171735 2.714061 6.144014 1.119365 2.691969 2.932848 2.188467 4.161628 4.319708 3.654915 4.592283 4.276275 5.732705 5.526735 4.940036 4.210508 6.823155 6.465741 6.167897 5.374262 7.008345 6.413216 0.000000 4.806188 2.099571 2.698828 6.876033 1.109286 3.397578 2.543543 2.172735 4.572914 3.988315 4.035160 5.062267 4.766567 6.391546 6.182852 5.212578 4.550692 7.508024 7.138670 6.523659 5.775804 7.568378 6.979046 1.792754 0.000000 3.426441 2.132810 4.113300 6.901917 2.702347 1.105211 3.400824 2.805698 2.164851 3.857423 4.786783 4.884954 5.911361 6.008400 6.857435 4.485128 6.448245 6.554191 8.083895 5.228401 7.711909 6.220141 8.460434 2.925373 3.754229 0.000000 2.769921 2.160129 4.786861 7.687269 2.793064 1.119125 2.742108 3.681148 2.178528 3.306514 5.553207 5.996302 6.378100 7.048251 7.399081 5.929116 6.573735 7.782051 8.424572 6.806723 7.691484 7.675972 8.561875 2.547639 3.693401 1.798417 0.000000 2.766016 2.166649 5.230112 8.958254 2.798898 2.749334 1.119069 4.294611 3.306842 2.174958 6.380729 7.230004 7.049962 8.457825 8.341101 7.257243 6.782742 9.434183 9.218757 8.380135 7.831593 9.402135 9.008168 2.825504 2.888176 3.767597 2.577651 0.000000 3.430514 2.122501 4.891597 9.053709 2.682442 3.395741 1.106669 3.961689 3.856608 2.171172 6.229448 7.094461 7.027875 8.463169 8.423981 6.970026 6.767000 9.449733 9.375739 8.141130 7.913877 9.314843 9.165021 3.294122 2.282189 4.233565 3.756457 1.801824 0.000000 5.363290 2.684588 2.155208 5.976249 2.164286 3.499524 3.928221 1.108083 4.525256 4.857732 3.249528 3.617355 4.550203 5.075488 5.741700 3.171559 5.046891 5.880121 7.021152 4.350345 6.439465 5.596725 7.317295 3.090997 2.510190 3.173472 4.270033 4.654369 3.935857 0.000000 5.266718 2.797238 2.103286 5.040192 2.189063 2.891313 4.244851 1.102565 4.185614 5.199010 2.678525 2.839211 3.957706 4.138562 4.951549 2.630050 4.678623 4.908642 6.263088 3.742496 6.020099 4.755221 6.712450 2.532019 3.091475 2.199726 3.392983 4.667434 4.638527 1.786607 0.000000 2.061479 3.441535 6.565344 9.347017 4.652991 2.190103 3.849713 5.196091 1.102347 3.331553 7.318751 7.398441 8.384377 8.453782 9.320455 6.880248 8.792766 8.853643 10.486993 7.409492 9.994765 8.383631 10.795278 4.821966 5.502497 2.544377 2.483436 4.092220 4.889183 5.356836 4.731437 0.000000 2.122531 2.753077 5.943369 9.193049 4.102135 2.176995 3.282355 4.472749 1.111323 2.678594 6.872469 6.955066 8.091903 8.189015 9.147661 6.236804 8.519315 8.613274 10.403468 6.826318 9.827956 8.014339 10.710438 4.681301 4.789251 2.476458 3.098239 3.996205 4.075027 4.277908 4.229811 1.810111 0.000000 2.122851 2.748322 6.279213 10.225717 4.095369 3.278298 2.177143 4.957597 2.676488 1.111435 7.518049 7.989326 8.598379 9.370270 9.882957 7.450697 8.664040 10.061628 11.019277 8.326011 9.922980 9.606483 11.045199 4.822942 4.214759 4.072183 3.992317 3.095554 2.480499 4.633529 5.255959 3.664191 2.468701 0.000000 2.062744 3.441373 7.073664 10.995988 4.650089 3.852230 2.191649 5.889667 3.331967 1.102431 8.315614 8.977145 9.192914 10.302394 10.503618 8.666106 9.032862 11.115731 11.494306 9.635154 10.157723 10.822031 11.350872 5.056495 4.661598 4.890983 4.095041 2.479320 2.555548 5.834198 6.218506 4.112526 3.665146 1.810507 0.000000 6.867417 3.984321 1.021035 4.823166 2.559529 4.884407 4.848801 2.111993 6.280639 6.252675 2.054534 3.358435 2.582212 4.536743 4.024311 3.978921 2.517840 5.821155 4.986173 5.369538 3.865582 6.164071 4.932452 2.727735 2.380871 4.730276 5.108145 5.082020 4.652190 2.695501 2.951375 7.051863 6.416481 6.384657 7.010792 0.000000 6.983653 4.571870 2.722049 4.674472 3.995047 4.828035 5.983455 2.471394 5.820684 6.794600 2.800284 2.198497 4.216397 3.480534 4.929677 1.092699 5.265935 3.925390 6.351466 2.144862 6.579475 3.437206 7.048266 4.554200 4.539643 4.022724 5.519779 6.614485 6.142227 2.247563 2.216636 6.363756 5.492684 6.538040 7.843587 3.656137 0.000000 8.105792 5.390159 2.628228 4.688877 3.919176 6.159624 6.023976 3.828996 7.640980 7.533680 2.809735 4.233247 2.210735 4.948504 3.489668 5.289633 1.097372 6.377502 3.928135 6.606373 2.138981 7.077764 3.433766 3.573740 3.668372 6.079210 6.071055 5.935714 5.826581 4.578045 4.449097 8.320384 7.967395 7.858271 8.153427 1.911702 5.260899 0.000000 10.913138 8.698561 5.914549 2.566720 7.819229 8.466588 10.114998 6.520297 9.622558 11.079882 4.648236 3.470971 4.838625 2.164714 3.934780 3.928403 6.225069 1.094329 4.830357 3.455570 6.788892 2.179573 6.188142 7.696666 8.468570 7.494415 8.642639 10.353802 10.447368 6.946707 5.915761 9.741768 9.607321 11.100671 12.105534 6.698010 5.018735 7.032268 0.000000 11.813328 9.261462 5.887891 2.570491 7.919152 9.427816 10.305216 7.145506 10.917573 11.672971 4.654029 4.844800 3.466721 3.935967 2.164161 6.222329 3.925626 4.829443 1.094337 6.778351 3.455566 6.181640 2.180030 7.428510 8.169971 8.852430 9.252506 10.202112 10.402752 7.902741 7.060737 11.238954 11.212981 11.965851 12.472383 6.014791 7.006878 5.022085 4.614601 0.000000 8.428530 6.536549 5.060104 5.311477 6.230935 6.376816 7.993781 4.788845 7.067532 8.533334 4.699188 3.461846 5.925412 3.948961 6.116857 2.159307 7.217097 3.433599 7.514569 1.095519 8.390825 2.195432 8.522159 6.689435 6.914161 5.365137 7.071112 8.639294 8.304734 4.557227 4.170368 7.321186 6.605277 8.189860 9.629167 6.033636 2.465382 7.443455 4.359308 7.866738 0.000000 10.254327 7.699074 4.968710 5.318812 6.257859 8.353716 8.194572 6.229800 9.858598 9.726566 4.698502 5.929209 3.461399 6.124366 3.950223 7.219476 2.161865 7.528611 3.434399 8.394952 1.095490 8.534361 2.194654 5.707008 5.990778 8.280707 8.070227 7.905722 7.989806 7.011472 6.715757 10.448887 10.291043 10.157912 10.237511 4.343384 7.416353 2.454045 7.883736 4.360435 9.353434 0.000000 10.286377 8.368927 6.296169 4.556733 7.841323 8.035257 9.854688 6.421561 8.881838 10.532671 5.403343 3.964543 6.184745 3.461375 5.770869 3.440252 7.617975 2.161452 6.953728 2.195545 8.504731 1.095707 8.212011 8.001272 8.577893 6.962082 8.472326 10.309460 10.237052 6.520456 5.691149 8.956615 8.620524 10.352716 11.621616 7.246615 4.331087 8.169874 2.525446 6.953579 2.522250 9.574563 0.000000 11.951520 9.390728 6.234909 4.562198 7.953640 9.792998 10.131027 7.579236 11.330290 11.619946 5.407004 6.188569 3.962018 5.774162 3.461366 7.614209 3.439254 6.959014 2.162539 8.496886 2.193965 8.211833 1.095584 7.359278 7.929981 9.483557 9.492837 9.869897 10.071474 8.389595 7.786961 11.771652 11.741064 12.025084 12.247628 5.945914 8.137707 4.324646 6.961856 2.526599 9.559675 2.520331 9.114972 0.000000 C19H21N3O 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 0 286.22279999999984 AuxInfo=1/0/N:20,21,22,23,16,17,18,19,8,5,6,7,9,10,12,13,14,15,11,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:44ONNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s1s6;s1s7;s3;s11;s11;s4s12;s4s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3901747 0.1268715 0.1009500 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= 16290 NPrTT= 83167 LenC2= 13652 LenP2D= 42614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.62D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.487063490249 -974.587100717885 -0.100037227636 -974.620610756139 -0.033510038254 -974.136372925100 0.484237831038 -974.732687940342 -0.596315015242 -974.773195550055 -0.040507609713 -974.777662813449 -0.004467263394 -974.777852624260 -0.000189810811 -974.777933577874 -0.000080953614 -974.777985195457 -0.000051617584 -974.777984046985 0.000001148473 -974.777985705989 -0.000001659005 -974.777985894466 -0.000000188476 -974.777986010368 -0.000000115902 -974.777986012731 -0.000000002363 -974.777986012965 -0.000000000235 -974.777986012935 0.000000000030 -974.777986013 17 9.698747829296e+02 -5.840258073967e+03 2.108976511538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448835. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 9.63D+02 2.25D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 3.50D+02 2.99D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.02D+00 1.07D-01. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 7.07D-04 2.15D-03. 85 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.03D-07 2.50D-05. 7 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.77D-11 2.70D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 4.52D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.342 -19.276 325.235 42.216 2.247 138.531 536.638 -30.453 687.090 141.789 11.854 265.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4574.800S Mon May 1 23:02:47 2017 -18.76466 -14.03195 -14.00852 -13.97602 -9.96689 -9.94717 -9.94619 -9.94586 -9.94206 -9.93561 -9.93520 -9.93319 -9.93169 -9.92023 -9.91989 -9.91519 -9.91022 -9.90874 -9.90818 -9.90651 -9.90590 -9.90058 -9.89839 -0.93875 -0.87826 -0.85451 -0.84781 -0.77496 -0.75856 -0.72785 -0.70727 -0.68918 -0.68403 -0.67506 -0.65314 -0.62898 -0.59632 -0.59211 -0.57619 -0.56124 -0.54432 -0.53268 -0.51274 -0.50280 -0.48561 -0.47338 -0.46070 -0.44223 -0.44136 -0.42812 -0.42330 -0.42166 -0.41693 -0.40789 -0.40521 -0.39557 -0.39130 -0.38095 -0.37474 -0.37131 -0.36802 -0.36021 -0.35758 -0.35018 -0.33906 -0.33743 -0.32406 -0.32309 -0.31445 -0.30942 -0.30696 -0.30182 -0.29378 -0.27948 -0.26341 -0.23026 -0.22263 -0.22209 -0.21000 -0.19391 -0.18323 -0.16986 -0.09100 -0.04561 -0.03242 -0.00130 0.01725 0.03012 0.04773 0.06727 0.07716 0.08645 0.08835 0.09466 0.10282 0.10482 0.10947 0.11534 0.12478 0.12635 0.12839 0.13338 0.13959 0.14087 0.14302 0.14717 0.15013 0.15862 0.16115 0.16232 0.17048 0.17671 0.18091 0.18873 0.19096 0.19536 0.19786 0.20078 0.20184 0.21009 0.21591 0.22230 0.22822 0.23313 0.23881 0.24196 0.24603 0.25345 0.26046 0.26254 0.27300 0.27939 0.28279 0.28819 0.29729 0.30462 0.30749 0.31356 0.31663 0.32102 0.32709 0.32807 0.33599 0.34521 0.34807 0.35241 0.35465 0.36010 0.36156 0.36930 0.37026 0.37130 0.37319 0.37849 0.38258 0.38740 0.39112 0.39605 0.39814 0.40361 0.41134 0.41470 0.42593 0.42952 0.43399 0.43892 0.44855 0.45604 0.46156 0.47155 0.47498 0.48660 0.49504 0.49794 0.50829 0.52030 0.53618 0.54228 0.54780 0.56077 0.56523 0.59897 0.61065 0.61604 0.62429 0.62695 0.63733 0.65291 0.66583 0.67764 0.68474 0.70886 0.71322 0.72695 0.73644 0.74359 0.79637 0.80880 0.82100 0.83446 0.84595 0.86995 0.87256 0.88521 0.89124 0.89700 0.91516 0.93505 0.93746 0.93960 0.95078 0.96030 0.97251 0.97710 0.98314 0.98886 1.00671 1.00965 1.01858 1.02830 1.04249 1.06410 1.08574 1.09472 1.11038 1.12178 1.13038 1.13261 1.13776 1.15273 1.15950 1.16464 1.18553 1.20226 1.20940 1.23075 1.23873 1.25548 1.29115 1.31291 1.36579 1.39396 1.45892 1.47240 1.48651 1.50664 1.53402 1.54963 1.70052 22.26489 22.45057 22.45722 22.51465 22.53107 22.54295 22.56869 22.57206 22.58972 22.60669 22.63280 22.64026 22.64136 22.68303 22.69148 22.69780 22.75837 22.78007 22.79117 31.51275 31.52715 31.59722 41.51682 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 O N N 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 -0.244171 -0.091167 -0.411998 -0.054583 -0.383221 -0.334216 -0.350349 -0.390397 -0.322797 -0.315541 0.292407 0.211124 0.243749 -0.096145 -0.098778 -0.310517 -0.348567 -0.319341 -0.313671 -0.294212 -0.283073 -0.234280 -0.235794 0.205285 0.197044 0.208355 0.198384 0.194875 0.210933 0.228630 0.251803 0.218516 0.193967 0.194050 0.216520 0.289408 0.251454 0.184947 0.264095 0.265089 0.226336 0.225725 0.229690 0.230432 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 23 O N N N C C C C C C C C C C C C C C C C C C C -0.244171 -0.091167 -0.122590 -0.054583 0.019108 0.072522 0.055458 0.090036 0.089686 0.095029 0.292407 0.211124 0.243749 -0.096145 -0.098778 -0.059063 -0.163620 -0.055246 -0.048582 -0.067876 -0.057348 -0.004590 -0.005361 0.00000 -1.16211024e+00 -7.18647737e-01 -7.10078105e-01 2.82342105e+02 -1.92764377e+01 3.25235027e+02 4.22155476e+01 2.24723513e+00 1.38531301e+02 -4.0161 -0.0004 0.0007 0.0009 3.1126 6.9927 16.4909 25.0421 28.7134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4688 24.9715 28.6934 62.0414 68.8618 102.9987 112.5865 147.4827 166.2189 212.6985 220.5389 237.6040 244.7852 260.2012 303.1676 321.4368 323.0217 381.6465 396.4764 410.0862 422.3385 434.5158 463.2789 465.5688 472.3528 507.3616 516.2281 541.6599 579.4904 589.6128 606.8896 621.7297 642.2991 645.3424 683.0142 742.8252 755.7008 765.3590 768.1440 795.1815 805.1210 812.0311 836.9029 841.6425 860.0681 866.6267 872.4204 901.5262 921.0961 946.4835 959.7113 990.0632 990.7830 998.2807 1021.8293 1024.9289 1026.8634 1029.1541 1052.9922 1057.3884 1072.2063 1093.6056 1109.0855 1109.7523 1130.5945 1136.9638 1157.5929 1162.6485 1169.0264 1191.7415 1194.2045 1216.0910 1228.4084 1249.9690 1258.8179 1272.7460 1278.3725 1286.6409 1293.7422 1295.7680 1318.1063 1333.4524 1347.1134 1356.3874 1365.1044 1371.9295 1377.9666 1388.8947 1401.5307 1432.0721 1442.4426 1443.3463 1448.4548 1450.8533 1452.3226 1460.4487 1468.5754 1474.3398 1489.7540 1505.1796 1526.4793 1554.8254 1558.0253 1611.8954 1629.0882 2862.1313 2869.0244 2879.8672 2955.7633 2959.4870 2977.4283 2995.0285 3026.0808 3038.3441 3071.9795 3082.6136 3086.0847 3104.8495 3129.1630 3133.5481 3145.7085 3152.6379 3166.0614 3169.6139 3175.4565 3539.4630 5.1776 3.0186 5.0786 4.0329 4.3851 3.6145 4.6712 2.3003 4.5767 3.3871 3.4579 1.9319 3.9697 4.4027 4.8785 2.8892 3.1400 3.6317 2.5830 3.4858 3.6204 5.0143 2.4457 3.6379 3.4806 3.0067 1.7170 4.5309 3.6388 4.7701 2.4853 4.4397 5.3419 4.1559 5.2544 3.4224 1.4476 2.1920 1.9547 2.3889 1.9292 2.1030 4.7614 1.6282 1.8350 3.1695 2.0533 2.4391 5.3327 1.3701 1.3485 1.3267 1.3206 2.9250 2.4613 2.2154 2.2443 3.0043 2.2150 2.7977 2.3374 3.1769 2.1268 2.2956 1.8551 2.5280 1.6236 1.5857 1.3226 1.2059 1.3694 1.2488 1.4161 2.6797 1.3761 1.3054 2.0318 1.7972 1.2763 1.3559 1.4678 1.2691 1.3385 1.9675 1.4207 1.2652 3.4283 1.4199 3.4928 2.8340 2.4801 1.0851 1.0851 2.7485 1.0988 1.1111 2.2666 1.1210 1.1271 3.3181 6.3574 6.7468 3.2566 5.5721 6.4334 1.0686 1.0704 1.0684 1.0665 1.0666 1.0658 1.0890 1.0901 1.0903 1.0979 1.0963 1.0978 1.0864 1.0857 1.0880 1.0899 1.0942 1.0955 1.0992 1.0971 1.0744 0.0008 0.0011 0.0025 0.0091 0.0123 0.0226 0.0349 0.0295 0.0745 0.0903 0.0991 0.0643 0.1401 0.1756 0.2642 0.1759 0.1930 0.3117 0.2392 0.3454 0.3805 0.5578 0.3093 0.4646 0.4575 0.4560 0.2696 0.7832 0.7199 0.9770 0.5393 1.0111 1.2984 1.0198 1.4442 1.1126 0.4871 0.7565 0.6796 0.8900 0.7368 0.8170 1.9649 0.6795 0.7997 1.4025 0.9208 1.1680 2.6657 0.7231 0.7318 0.7662 0.7638 1.7174 1.5142 1.3712 1.3943 1.8748 1.4470 1.8430 1.5832 2.2386 1.5414 1.6657 1.3971 1.9254 1.2818 1.2629 1.0650 1.0091 1.1506 1.0881 1.2590 2.4668 1.2847 1.2459 1.9563 1.7529 1.2586 1.3413 1.5025 1.3296 1.4312 2.1327 1.5599 1.4030 3.8353 1.6138 4.0423 3.4244 3.0403 1.3318 1.3413 3.4087 1.3655 1.3962 2.8802 1.4356 1.4738 4.4292 8.7280 9.6098 4.6577 8.5299 10.0596 5.1576 5.1910 5.2206 5.4897 5.5043 5.5666 5.7552 5.8814 5.9304 6.1044 6.1380 6.1602 6.1708 6.2634 6.2942 6.3546 6.4077 6.4702 6.5066 6.5178 7.9304 0.8530 0.2672 0.5974 0.5413 1.0792 0.4664 3.5415 1.6063 0.7910 3.2239 6.0479 1.0973 1.4930 1.5046 2.0110 20.1664 0.1588 0.1651 0.7086 2.1523 5.6840 0.2113 15.4159 1.4272 0.6093 8.9784 46.5800 3.8640 6.9044 14.2632 9.5388 22.6041 13.8364 24.4591 2.9113 5.2643 74.4882 67.3220 34.3183 6.2513 9.8239 16.9216 2.4438 0.2336 4.3494 1.8155 5.2996 6.6860 7.6589 1.1078 2.2232 0.0158 0.9904 24.0462 5.1948 11.2315 7.7705 12.6241 24.9023 1.7767 6.6536 36.7741 0.4645 3.8035 29.4055 93.2070 8.8519 5.6121 1.6158 2.6659 3.8518 11.8583 5.7540 2.0435 18.9248 4.0737 7.8342 4.4468 1.5592 15.0569 12.2455 1.5695 3.2680 10.5469 1.7814 3.4402 68.2948 1.7042 33.2373 56.1614 22.1645 3.9912 0.9503 0.1679 23.2756 15.8011 20.1589 7.6622 39.3580 244.1326 48.4910 127.8305 30.8142 31.1956 12.9730 41.4572 42.4366 134.2965 32.4490 93.3270 49.7632 23.5891 48.2495 35.7525 23.0354 38.5801 31.9243 13.9584 6.3622 13.4095 13.1509 25.4204 21.3720 30.3409 25.3825 19.7154 8 7 7 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 -0.12 0.05 -0.14 -0.05 0.00 0.03 -0.03 -0.05 0.19 0.09 0.01 -0.10 -0.04 -0.01 0.12 -0.12 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