Gaussian 09 GINC-KIMIK2020 CBGUSER 000252142 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2328999999998 0 1 AuxInfo=1/0/N:23,24,11,19,21,20,22,10,14,15,17,16,18,7,25,12,13,6,8,9,5,3,4,1,2/E:(1,2)(4,5,6,7)(10,11,12,13)(16,17)(19,20)(22,23)(24,25)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,19.3,20.3,21.1,24.1,25.1/rA:44O1O1NNN1CCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s1s3s6;s2s4s6;s7;s10;s3;s4;s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s5s14;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19144.inp" -scrdir="/scratch/" chk=000252142.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252142 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 16 14 14 14 12 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 15.9949146 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 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 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 9 4 8 12 9 13 25 7 8 9 26 10 27 28 11 29 30 14 31 32 15 17 16 18 25 33 34 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.2012 1.201 1.4342 1.45 1.4536 1.4511 1.4533 1.1556 1.5326 1.5255 1.5255 1.1227 1.5339 1.1112 1.1116 1.5329 1.109 1.1092 1.5377 1.1092 1.1092 1.4074 1.4038 1.4076 1.4039 1.4532 1.1161 1.1159 1.3956 1.0922 1.3954 1.0926 1.397 1.0902 1.3971 1.09 1.3991 1.0902 1.3992 1.0903 1.3981 1.0901 1.398 1.09 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 3 9 7 7 7 8 8 9 6 6 6 10 10 27 1 1 3 2 2 4 7 7 7 11 11 29 10 10 10 14 14 31 3 3 15 4 4 16 11 11 11 25 25 33 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 8 12 12 9 13 13 8 9 26 9 26 26 10 27 28 27 28 28 3 6 6 4 6 6 11 29 30 29 30 30 14 31 32 31 32 32 15 17 17 16 18 18 25 33 34 33 34 34 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 109.6652 117.0917 120.7816 109.5773 117.0955 120.5841 112.752 112.1192 108.9434 104.7145 108.7599 109.426 113.0677 108.743 108.5539 109.9857 109.992 106.2568 123.2318 128.9445 107.735 123.1707 128.9451 107.7429 110.8074 110.1166 110.0913 109.8734 109.9303 105.9079 110.9162 110.237 110.2257 109.7415 109.7599 105.8365 116.5721 122.5393 120.8662 116.574 122.5762 120.8273 111.1569 110.3253 110.3347 109.6331 109.6341 105.6072 119.0618 120.537 120.3928 119.0863 120.5057 120.4025 119.0731 121.0154 119.9114 119.0928 121.0185 119.8876 120.5482 119.4749 119.9768 120.5498 119.4745 119.9757 120.5733 119.457 119.9694 120.5767 119.4626 119.9606 119.873 120.0419 120.0848 119.8634 120.0381 120.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 5 5 25 25 14 14 32 32 -1 -2 180.0725 estimate D2E/DX2|estimate D2E/DX2 180.0429 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 8 8 12 12 4 4 12 12 4 4 8 8 3 3 13 13 3 3 9 9 8 8 8 9 9 9 26 26 26 7 7 9 9 26 26 7 7 8 8 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 12 12 35 35 13 13 36 36 12 12 37 37 13 13 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 22 22 22 22 4 4 4 4 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 9 13 9 13 1 6 1 6 15 17 15 17 2 6 2 6 16 18 16 18 10 27 28 10 27 28 10 27 28 1 3 1 3 1 3 2 4 2 4 2 4 11 29 30 11 29 30 11 29 30 14 31 32 14 31 32 14 31 32 25 33 34 25 33 34 25 33 34 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 44 8.0128 150.0629 150.5032 -67.4467 176.7579 -6.3907 35.88 -147.2686 168.4066 -9.8859 -53.4602 128.2473 177.6943 -6.2794 37.1847 -146.789 168.8952 -9.3912 -53.408 128.3056 60.1893 -177.3448 -62.1488 -57.7004 64.7655 179.9615 -178.9704 -56.5044 58.6915 56.885 -119.7284 179.045 2.4316 -64.0601 119.3265 -59.4349 124.8422 177.9928 2.27 61.5571 -114.1658 -178.4892 59.743 -56.6668 59.7407 -62.0271 -178.4369 -56.9579 -178.7257 64.8645 -179.516 -57.7607 58.7131 -57.6057 64.1496 -179.3766 58.5672 -179.6774 -63.2036 -179.8946 58.2649 -58.0464 58.0605 -63.78 179.9087 -57.8515 -179.692 63.9967 -177.93 3.1167 0.3931 -178.5603 177.4713 -2.4267 -0.7495 179.3525 -177.9952 2.847 0.3232 -178.8346 177.5239 -2.0932 -0.6914 179.6916 0.2048 -179.7763 179.1597 -0.8214 0.2049 -179.8493 179.3637 -0.6906 0.5141 -179.6991 -179.5868 0.2001 0.5375 -179.5755 -179.841 0.046 -0.4368 179.7432 179.5442 -0.2758 -0.3567 179.6996 179.6978 -0.2459 0.0715 179.8914 -179.7142 0.1057 -0.0205 179.9231 -179.9069 0.0367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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= 17766 NPrTT= 91533 LenC2= 15258 LenP2D= 47639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.64D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00316 0.00322 0.00331 0.00421 0.00694 0.00921 0.00989 0.01198 0.01232 0.01705 0.01787 0.01929 0.02023 0.02059 0.02070 0.02081 0.02095 0.02106 0.02106 0.02108 0.02116 0.02117 0.02121 0.02121 0.02128 0.02128 0.02238 0.02398 0.02531 0.03104 0.03437 0.03597 0.03619 0.04665 0.04760 0.04818 0.04829 0.04846 0.05240 0.05887 0.06493 0.07779 0.08102 0.08126 0.08379 0.12018 0.12039 0.12150 0.14333 0.15942 0.15977 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16045 0.16151 0.20458 0.21254 0.21878 0.21974 0.21999 0.22000 0.22008 0.22199 0.22624 0.23017 0.23348 0.23503 0.24078 0.24160 0.24843 0.24943 0.25286 0.27221 0.28492 0.28894 0.29101 0.29387 0.29527 0.31304 0.31688 0.31977 0.32010 0.32425 0.32465 0.32670 0.32681 0.32692 0.32718 0.34181 0.34541 0.34780 0.34792 0.34794 0.34806 0.34818 0.34878 0.35008 0.35036 0.35776 0.36399 0.36647 0.37651 0.37971 0.40888 0.41273 0.41715 0.41958 0.42396 0.44966 0.45369 0.45412 0.45727 0.45938 0.45964 0.46263 0.47974 0.78836 1.04140 1.24562 RFO step: Lambda=-3.18089824D-07. 1 2 3 0.00135526 0.00000105 0.00000000 0.00000075 0.00000033 0.00000033 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 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 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 2.37361 2.37400 2.73864 2.67866 2.72121 2.67825 2.72194 2.25523 2.93272 2.89062 2.89059 2.09429 2.91795 2.09038 2.09054 2.91729 2.09537 2.09611 2.93744 2.09100 2.09132 2.67838 2.67842 2.67762 2.67850 2.78389 2.09258 2.09276 2.66718 2.06358 2.66706 2.06392 2.66541 2.06636 2.66568 2.06653 2.67167 2.06977 2.67198 2.06969 2.67217 2.06988 2.67218 2.06993 2.06941 2.06943 1.92327 2.10187 2.17977 1.92105 2.09975 2.17059 2.00211 1.96645 1.88403 1.83052 1.86756 1.90956 1.98587 1.87870 1.87798 1.91660 1.91865 1.88279 2.18252 2.22561 1.87329 2.18037 2.22508 1.87522 1.94823 1.91329 1.91238 1.90795 1.90891 1.87147 1.94566 1.91789 1.91961 1.90579 1.90699 1.86611 2.07174 2.10738 2.10382 2.06961 2.10899 2.10428 1.97079 1.91770 1.91827 1.89516 1.89419 1.86446 2.08170 2.09320 2.10804 2.08184 2.09290 2.10825 2.08429 2.10026 2.09864 2.08398 2.10013 2.09907 2.10636 2.08029 2.09653 2.10591 2.08067 2.09658 2.10443 2.08208 2.09666 2.10414 2.08249 2.09654 2.08566 2.09920 2.09833 2.08608 2.09891 2.09820 3.12811 3.13699 -0.02743 2.68573 2.71894 -0.85109 3.13001 0.04808 0.40512 -2.67681 2.75299 -0.41235 -0.84481 2.27305 3.06455 -0.00558 0.37246 -2.69767 2.75485 -0.41333 -0.87914 2.23587 1.05325 -3.10193 -1.07685 -1.03953 1.08848 3.11356 3.13320 -1.02198 1.00310 0.98710 -2.21608 -3.12936 -0.04935 -1.10204 1.97797 -0.84522 2.22252 -3.03447 0.03327 1.25059 -1.96485 -3.14132 1.02522 -1.02409 1.03497 -1.08167 -3.13098 -1.03386 3.13269 1.08337 -3.13812 -1.02277 1.02703 -1.01838 1.09697 -3.13642 1.02582 3.14117 -1.09222 -3.13870 1.02592 -1.02096 1.02210 -1.09647 3.13984 -1.01334 -3.13191 1.10440 3.10974 -0.00787 -0.00817 -3.12577 -3.12233 0.01673 -0.00492 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0.00005 -0.00011 0.00011 0.00002 0.00017 -0.00017 -0.00002 0.00004 -0.00003 0.00000 0.00004 0.00001 0.00003 -0.00005 -0.00004 0.00000 0.00020 -0.00006 -0.00014 -0.00010 0.00005 0.00004 0.00014 -0.00004 -0.00003 0.00001 -0.00016 0.00007 0.00007 -0.00002 -0.00005 0.00003 -0.00005 0.00002 0.00005 -0.00009 0.00004 -0.00006 -0.00012 0.00017 0.00001 0.00001 -0.00002 -0.00007 0.00008 -0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00004 0.00004 -0.00004 0.00000 -0.00064 -0.00309 0.00039 -0.00148 0.00117 -0.00069 0.00061 0.00038 -0.00009 -0.00032 0.00082 0.00061 0.00162 0.00141 -0.00072 -0.00098 0.00109 0.00083 0.00074 0.00045 -0.00126 -0.00155 0.00088 0.00107 0.00106 0.00047 0.00066 0.00064 0.00057 0.00076 0.00075 -0.00188 -0.00164 -0.00118 -0.00093 -0.00197 -0.00172 0.00121 0.00146 0.00091 0.00116 0.00160 0.00186 0.00053 0.00048 0.00059 0.00002 -0.00003 0.00008 0.00029 0.00024 0.00035 0.00021 0.00018 0.00021 0.00014 0.00011 0.00014 0.00015 0.00012 0.00015 0.00006 -0.00002 -0.00007 0.00005 -0.00003 -0.00007 0.00010 0.00002 -0.00003 -0.00006 -0.00025 0.00015 -0.00004 0.00008 0.00008 -0.00013 -0.00013 -0.00023 -0.00044 0.00005 -0.00015 0.00012 0.00044 -0.00018 0.00014 -0.00006 -0.00008 0.00014 0.00011 0.00009 0.00003 0.00030 0.00023 0.00001 -0.00003 0.00001 -0.00003 0.00016 0.00011 -0.00016 -0.00021 -0.00006 0.00016 -0.00003 0.00018 -0.00011 0.00008 -0.00005 0.00015 0.00008 -0.00013 0.00012 -0.00010 -0.00001 -0.00021 0.00004 -0.00015 0.00010 0.00002 0.00021 0.00005 0.00002 0.00025 0.00022 0.00017 -0.00022 0.00004 0.00001 0.00007 0.00016 -0.00005 0.00003 -0.00003 -0.00005 0.00001 0.00012 -0.00001 -0.00002 0.00008 0.00002 -0.00001 -0.00005 0.00007 0.00001 0.00000 -0.00004 -0.00003 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00012 0.00022 -0.00010 0.00009 -0.00052 0.00002 0.00045 0.00024 -0.00001 -0.00039 -0.00038 0.00006 0.00032 -0.00015 -0.00011 -0.00005 -0.00007 0.00006 -0.00007 0.00005 -0.00008 0.00008 0.00004 0.00013 -0.00014 -0.00002 0.00004 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00011 0.00000 -0.00012 -0.00013 0.00011 0.00001 0.00012 -0.00004 -0.00002 0.00004 -0.00017 0.00007 0.00006 -0.00002 -0.00004 0.00004 -0.00004 0.00001 0.00004 -0.00005 0.00001 -0.00004 -0.00006 0.00010 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00032 -0.00397 -0.00039 -0.00168 0.00042 -0.00088 0.00158 0.00081 0.00077 -0.00001 0.00007 -0.00029 0.00094 0.00058 0.00033 -0.00021 0.00151 0.00096 -0.00016 -0.00055 -0.00151 -0.00191 0.00072 0.00085 0.00085 0.00038 0.00051 0.00051 0.00041 0.00054 0.00054 -0.00227 -0.00147 -0.00170 -0.00090 -0.00231 -0.00151 0.00041 0.00096 0.00012 0.00067 0.00074 0.00130 0.00034 0.00031 0.00039 -0.00003 -0.00006 0.00002 0.00016 0.00012 0.00020 0.00017 0.00014 0.00017 0.00010 0.00008 0.00011 0.00013 0.00010 0.00013 0.00011 0.00001 -0.00004 0.00011 0.00001 -0.00004 0.00015 0.00004 -0.00001 -0.00010 -0.00028 0.00026 0.00007 0.00016 0.00009 -0.00020 -0.00027 -0.00023 -0.00044 0.00016 -0.00005 0.00020 0.00034 -0.00020 -0.00006 -0.00013 -0.00011 0.00006 0.00008 -0.00002 -0.00002 0.00019 0.00019 0.00002 -0.00001 0.00008 0.00005 0.00011 0.00007 -0.00004 -0.00007 -0.00005 0.00015 -0.00008 0.00013 -0.00007 0.00010 -0.00007 0.00010 0.00011 -0.00010 0.00014 -0.00007 0.00003 -0.00014 0.00007 -0.00011 2.37371 2.37402 2.73885 2.67871 2.72123 2.67849 2.72216 2.25540 2.93250 2.89066 2.89060 2.09436 2.91810 2.09033 2.09057 2.91726 2.09532 2.09613 2.93756 2.09099 2.09130 2.67846 2.67844 2.67760 2.67845 2.78395 2.09259 2.09276 2.66713 2.06355 2.66702 2.06391 2.66538 2.06634 2.66568 2.06653 2.67164 2.06976 2.67196 2.06968 2.67214 2.06987 2.67216 2.06992 2.06940 2.06942 1.92325 2.10200 2.17998 1.92094 2.09984 2.17007 2.00213 1.96690 1.88428 1.83051 1.86717 1.90918 1.98592 1.87902 1.87784 1.91649 1.91860 1.88272 2.18259 2.22555 1.87334 2.18029 2.22516 1.87526 1.94836 1.91315 1.91236 1.90799 1.90889 1.87148 1.94569 1.91790 1.91964 1.90575 1.90696 1.86612 2.07185 2.10739 2.10370 2.06948 2.10909 2.10430 1.97091 1.91767 1.91825 1.89520 1.89402 1.86453 2.08177 2.09318 2.10799 2.08188 2.09286 2.10826 2.08433 2.10020 2.09865 2.08395 2.10006 2.09917 2.10637 2.08029 2.09651 2.10586 2.08073 2.09658 2.10447 2.08203 2.09666 2.10415 2.08248 2.09654 2.08561 2.09921 2.09836 2.08610 2.09888 2.09820 3.12779 3.13302 -0.02781 2.68405 2.71936 -0.85197 3.13159 0.04889 0.40588 -2.67682 2.75306 -0.41263 -0.84387 2.27363 3.06489 -0.00579 0.37396 -2.69671 2.75469 -0.41388 -0.88065 2.23396 1.05397 -3.10108 -1.07600 -1.03914 1.08899 3.11407 3.13361 -1.02144 1.00364 0.98483 -2.21754 -3.13106 -0.05025 -1.10435 1.97646 -0.84482 2.22348 -3.03436 0.03394 1.25133 -1.96355 -3.14098 1.02553 -1.02370 1.03495 -1.08173 -3.13097 -1.03370 3.13281 1.08358 -3.13795 -1.02263 1.02720 -1.01828 1.09704 -3.13631 1.02595 3.14127 -1.09209 -3.13859 1.02593 -1.02100 1.02221 -1.09646 3.13980 -1.01320 -3.13187 1.10439 3.10964 -0.00815 -0.00791 -3.12569 -3.12217 0.01682 -0.00512 3.13388 3.10671 -0.01470 -0.00797 -3.12938 -3.12006 0.02395 -0.00599 3.13802 0.01582 -3.13186 3.13340 -0.01428 0.01588 -3.13270 3.13711 -0.01147 0.01047 -3.13687 -3.12853 0.00731 0.01228 -3.13466 -3.13174 0.00451 -0.01059 3.13084 3.13714 -0.00461 -0.00973 3.13057 3.13891 -0.00397 -0.00271 3.13904 -3.13851 0.00324 -0.00452 3.13836 -3.14072 0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000023 0.005697 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.239307e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 9 4 8 12 9 13 25 7 8 9 26 10 27 28 11 29 30 14 31 32 15 17 16 18 25 33 34 19 35 20 36 21 37 22 38 23 39 24 40 23 41 24 42 43 44 1.2561 1.2563 1.4492 1.4175 1.44 1.4173 1.4404 1.1934 1.5519 1.5297 1.5296 1.1082 1.5441 1.1062 1.1063 1.5438 1.1088 1.1092 1.5544 1.1065 1.1067 1.4173 1.4174 1.4169 1.4174 1.4732 1.1073 1.1074 1.4114 1.092 1.4113 1.0922 1.4105 1.0935 1.4106 1.0936 1.4138 1.0953 1.414 1.0952 1.4141 1.0953 1.4141 1.0954 1.0951 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 8 3 3 9 7 7 7 8 8 9 6 6 6 10 10 27 1 1 3 2 2 4 7 7 7 11 11 29 10 10 10 14 14 31 3 3 15 4 4 16 11 11 11 25 25 33 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 24 24 24 8 12 12 9 13 13 8 9 26 9 26 26 10 27 28 27 28 28 3 6 6 4 6 6 11 29 30 29 30 30 14 31 32 31 32 32 15 17 17 16 18 18 25 33 34 33 34 34 19 35 35 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 23 41 41 24 42 42 21 43 43 22 44 44 110.1954 120.4285 124.8914 110.0679 120.3066 124.3658 114.7124 112.6694 107.9472 104.8811 107.0035 109.4095 113.7817 107.6415 107.6006 109.8131 109.9304 107.8762 125.0494 127.5183 107.3318 124.9262 127.4875 107.442 111.6254 109.6234 109.5715 109.3175 109.3722 107.2273 111.4781 109.887 109.9855 109.1938 109.2627 106.9205 118.7018 120.7441 120.54 118.5797 120.8361 120.5665 112.918 109.8764 109.909 108.5845 108.5293 106.826 119.2727 119.9312 120.7815 119.2809 119.9145 120.7941 119.4208 120.3357 120.2433 119.4035 120.3285 120.2679 120.6853 119.1916 120.1221 120.6598 119.2137 120.1254 120.575 119.2944 120.1298 120.5583 119.3179 120.1231 119.4992 120.2755 120.2252 119.5235 120.2586 120.2179 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 5 25 14 32 -1 179.2273 -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 8 8 12 12 4 4 12 12 4 4 8 8 3 3 13 13 3 3 9 9 8 8 8 9 9 9 26 26 26 7 7 9 9 26 26 7 7 8 8 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 12 12 35 35 13 13 36 36 12 12 37 37 13 13 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 22 22 22 4 4 4 4 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 9 13 9 13 1 6 1 6 15 17 15 17 2 6 2 6 16 18 16 18 10 27 28 10 27 28 10 27 28 1 3 1 3 1 3 2 4 2 4 2 4 11 29 30 11 29 30 11 29 30 14 31 32 14 31 32 14 31 32 25 33 34 25 33 34 25 33 34 19 35 19 35 21 37 21 37 20 36 20 36 22 38 22 38 23 39 23 39 24 40 24 40 23 41 23 41 24 42 24 42 21 43 21 43 22 44 22 44 19 43 19 43 20 44 20 -1.5715 153.8813 155.7836 -48.7636 179.3364 2.7549 23.2115 -153.3699 157.7345 -23.6257 -48.4038 130.2359 175.586 -0.3195 21.3402 -154.5652 157.8413 -23.6821 -50.3708 128.1058 60.3466 -177.7274 -61.6992 -59.5605 62.3656 178.3937 179.519 -58.555 57.4732 56.5566 -126.972 -179.2989 -2.8275 -63.1423 113.3291 -48.4278 127.3412 -173.8626 1.9064 71.6536 -112.5775 -179.9843 58.7411 -58.676 59.2996 -61.975 -179.3921 -59.2356 179.4898 62.0727 -179.801 -58.6004 58.8443 -58.3489 62.8517 -179.7036 58.7752 179.9758 -62.5795 -179.8344 58.7807 -58.4969 58.562 -62.8229 179.8994 -58.0602 -179.4451 63.2773 178.1747 -0.4507 -0.4679 -179.0933 -178.8965 0.9586 -0.2818 179.5733 178.0149 -0.8168 -0.466 -179.2976 -178.778 1.3527 -0.3317 179.799 0.9137 -179.4361 179.5271 -0.8227 0.9113 -179.4891 179.7324 -0.6681 0.5989 -179.7288 -179.2563 0.416 0.6974 -179.6071 -179.4332 0.2622 -0.6039 179.3753 179.7492 -0.2716 -0.5534 179.3627 179.8506 -0.2333 -0.1618 179.859 -179.8314 0.1894 -0.2608 179.8231 -179.9538 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2328999999998 AuxInfo=1/0/N:23,24,11,19,21,20,22,10,14,15,17,16,18,7,25,12,13,6,8,9,5,3,4,1,2/E:(1,2)(4,5,6,7)(10,11,12,13)(16,17)(19,20)(22,23)(24,25)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,19.3,20.3,21.1,24.1,25.1/rA:44O1O1NNN1CCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s1s3s6;s2s4s6;s7;s10;s3;s4;s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s5s14;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.752463 0.000000 2.335507 3.500452 0.000000 3.500857 2.335682 1.434157 0.000000 7.952717 7.988411 8.339716 8.433463 0.000000 2.464496 2.464370 2.403640 2.404631 7.379075 0.000000 3.111803 3.115306 3.520553 3.555891 5.976734 1.532592 0.000000 1.201201 3.594784 1.450038 2.357769 7.805184 1.525521 2.546461 0.000000 3.595124 1.201040 2.357382 1.451123 7.801534 1.525530 2.537079 2.415926 0.000000 3.614039 3.586978 3.626569 3.688120 4.909306 2.558136 1.533940 3.068358 3.031657 0.000000 4.786500 4.806954 5.127557 5.204889 3.474280 3.906142 2.524539 4.464032 4.454800 1.532899 0.000000 2.944665 4.713969 1.453615 2.463458 9.571734 3.713782 4.905702 2.524482 3.645943 5.008611 6.471121 0.000000 4.714309 2.946379 2.463219 1.453278 8.625780 3.710738 4.590251 3.643834 2.522654 4.313888 5.722054 3.109875 0.000000 5.724800 5.712972 5.787730 5.870552 2.608773 5.087120 3.890790 5.414355 5.384991 2.529301 1.537714 7.026388 6.055988 0.000000 2.903372 5.913590 2.433945 3.721674 9.704206 4.496709 5.478783 3.041586 4.770699 5.483765 6.805431 1.407407 4.322382 7.271412 0.000000 5.913489 2.900226 3.722379 2.433843 9.261078 4.493142 5.335292 4.769164 3.038130 5.152572 6.461671 4.326461 1.407599 6.797116 5.622967 0.000000 4.215360 5.028886 2.505772 2.871182 10.736223 4.588801 5.928344 3.672182 4.169300 6.100214 7.607870 1.403817 3.196711 8.149645 2.445147 4.094586 0.000000 5.031002 4.220881 2.870969 2.505966 8.551266 4.585595 5.284311 4.166769 3.671504 4.671457 5.970729 3.192513 1.403873 5.995948 4.084157 2.444892 3.391702 0.000000 4.159547 7.120852 3.719022 4.869101 10.977053 5.822502 6.861250 4.384547 6.020820 6.870316 8.174189 2.415890 5.300918 8.571600 1.395557 6.510549 2.805562 4.932542 0.000000 7.121058 4.157429 4.869939 3.718910 9.788612 5.817412 6.534959 6.018505 4.380465 6.136694 7.324319 5.305090 2.416216 7.412324 6.509404 1.395389 4.944882 2.805396 7.258696 0.000000 5.155209 6.413987 3.766636 4.261434 11.889517 5.895715 7.223675 4.841259 5.562709 7.367249 8.847164 2.414181 4.438739 9.320015 2.804781 5.259660 1.397008 4.378300 2.420882 5.908327 0.000000 6.416161 5.159953 4.261809 3.766895 9.134138 5.891187 6.498192 5.559858 4.839452 5.748217 6.905743 4.436871 2.414549 6.699804 5.250275 2.804569 4.382558 1.397095 5.896852 2.420747 5.142279 0.000000 5.138369 7.339317 4.242180 5.090285 12.003647 6.420768 7.629420 5.133718 6.356378 7.702903 9.100653 2.790418 5.352689 9.511802 2.426865 6.361439 2.427619 5.059213 1.399058 7.000635 1.398127 5.850455 0.000000 7.340609 5.139878 5.091173 4.242400 9.735350 6.415345 7.046790 6.353621 5.130436 6.401833 7.530436 5.354780 2.790960 7.374721 6.356724 2.426841 5.069457 2.427618 6.995709 1.399176 5.858482 1.397990 6.777056 0.000000 6.932834 6.951354 7.204146 7.294055 1.155565 6.333260 4.991951 6.725904 6.713097 3.818040 2.467678 8.439406 7.484164 1.453209 8.613844 8.158557 9.588945 7.414947 9.898845 8.719767 10.748994 8.042636 10.893128 8.672428 0.000000 2.848204 2.845100 3.145931 3.116163 8.149055 1.122729 2.174062 2.165498 2.174178 3.515219 4.696843 4.236830 4.502063 6.010285 5.013030 5.126530 4.962067 5.501596 6.243417 6.503618 6.206704 6.802472 6.763518 7.234925 7.162851 0.000000 4.131159 2.957387 4.369438 4.100709 6.027344 2.162900 1.111230 3.491804 2.812160 2.180136 2.771068 5.775959 5.055664 4.193663 6.476753 5.539397 6.662647 5.905867 7.848326 6.720107 8.003029 7.026970 8.526965 7.387260 5.132406 2.466320 0.000000 2.927585 4.141180 4.050739 4.384364 6.001990 2.160686 1.111567 2.799351 3.484449 2.180470 2.748885 5.301997 5.514442 4.184250 5.641037 6.356426 6.432090 6.114747 6.989962 7.574468 7.638878 7.379055 7.884801 8.029885 5.112414 2.478122 1.778197 0.000000 4.235449 3.016935 3.596156 3.285579 5.220789 2.814688 2.180150 3.437652 2.682696 1.109016 2.176123 4.990309 3.612967 2.755326 5.670308 4.287174 5.906763 4.020350 7.026240 5.174345 7.216210 4.963562 7.704808 5.474310 4.106723 3.826179 2.534288 3.101529 0.000000 3.050842 4.157696 3.155916 3.589370 5.224425 2.790448 2.179945 2.698769 3.348295 1.109172 2.176969 4.389127 4.185430 2.764004 4.654389 5.259956 5.600474 4.274170 6.014713 6.203748 6.766152 5.406893 6.946440 6.273247 4.111883 3.818129 3.101041 2.553205 1.770450 0.000000 5.504250 4.729411 5.757976 5.612002 3.531737 4.202798 2.757884 5.070207 4.636527 2.180930 1.109223 7.167728 6.126785 2.178810 7.641226 6.659984 8.211391 6.550534 9.028623 7.520455 9.511867 7.431129 9.879198 7.879006 2.714415 4.845874 2.539212 3.067011 2.546548 3.099425 0.000000 4.658700 5.529932 5.493705 5.794929 3.529778 4.192177 2.765354 4.604652 5.053319 2.180798 1.109240 6.762333 6.477808 2.179058 6.919862 7.321430 7.993250 6.703699 8.264465 8.258037 9.174067 7.727157 9.298482 8.447139 2.713096 4.847657 3.114106 2.522882 3.098672 2.541004 1.769836 0.000000 6.144764 5.375069 5.775649 5.631115 3.163238 5.226658 4.194612 5.639477 5.200431 2.771823 2.191434 7.020275 5.582161 1.116060 7.421374 6.168338 8.011420 5.508769 8.705110 6.637943 9.206866 6.043558 9.520267 6.587010 2.108859 6.202185 4.392584 4.737591 2.530226 3.101207 2.551473 3.108362 0.000000 5.395051 6.092731 5.508335 5.811687 3.163137 5.216579 4.198688 5.220912 5.574938 2.770155 2.191440 6.601074 5.964068 1.115908 6.669939 6.877615 7.783774 5.687485 7.903140 7.463993 8.852878 6.402244 8.910441 7.256785 2.108757 6.202446 4.749331 4.402960 3.085543 2.537886 3.108135 2.553269 1.777914 0.000000 2.359794 6.066464 2.637865 4.053496 8.952284 4.331804 5.059987 2.818717 4.879118 4.991558 6.176399 2.176166 4.752824 6.630902 1.092185 6.120758 3.435016 4.478096 2.163958 7.044683 3.896865 5.690935 3.417691 6.867719 7.901861 4.907405 6.127662 5.068157 5.355872 4.068549 7.082390 6.165664 6.918642 5.969618 0.000000 6.065424 2.352272 4.053860 2.637397 9.524186 4.329802 5.222838 4.878364 2.815705 5.308289 6.599873 4.757264 2.176344 7.128444 6.122718 1.092592 4.487302 3.435090 7.048204 2.164249 5.700261 3.897101 6.874114 3.418146 8.447325 4.766181 5.250054 6.252938 4.484045 5.588250 6.650274 7.438838 6.538361 7.340078 6.611254 0.000000 4.716131 4.441242 2.763197 2.555291 10.849078 4.513396 5.902917 3.943252 3.789071 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10.980918 6.645790 7.457177 6.968165 5.142314 7.259300 8.429487 6.236612 3.430423 8.637563 7.466115 2.168016 5.720448 3.923267 8.144850 1.095233 6.586923 3.438111 7.762324 2.180199 9.910477 7.182350 7.477863 8.502793 6.286725 7.473391 8.463751 9.376128 7.842584 8.814250 8.048724 2.505126 4.907812 5.016802 9.147763 0.000000 6.205922 7.060191 4.648300 4.991896 13.138559 6.705056 8.141176 5.786209 6.231686 8.414693 9.941712 3.432048 4.886940 10.484070 3.925761 5.391726 2.168195 4.908128 3.437849 5.871847 1.095336 5.419995 2.180422 5.885878 11.950310 6.892789 8.794477 8.586963 8.171903 7.946964 10.499151 10.328028 10.294253 10.113852 5.017672 5.769095 2.497202 4.942499 4.347048 6.544491 0.000000 7.015100 6.156776 4.992877 4.650091 9.834098 6.708707 7.344037 6.213745 5.768958 6.566453 7.697921 4.889047 3.432226 7.408459 5.392124 3.925890 4.909186 2.168600 5.869713 3.438201 5.419203 1.095361 5.882983 2.180373 8.727481 7.619887 7.917934 8.157505 5.833863 6.152034 8.258263 8.484472 6.773102 7.039605 5.773113 5.018007 4.948578 2.498196 6.542164 4.347224 5.808352 0.000000 6.220784 8.545050 5.360784 6.240061 13.334574 7.561437 8.821077 6.260725 7.492035 8.946552 10.366864 3.921152 6.306461 10.782353 3.446564 7.197189 3.444617 5.926367 2.181534 7.691436 2.181237 6.513920 1.095084 7.383456 12.186452 7.832405 9.686187 9.034967 8.924804 8.213000 11.125183 10.566963 10.768162 10.184390 4.352680 7.727809 4.347465 5.494523 2.515544 8.532601 2.515136 6.559474 0.000000 8.518615 6.185520 6.239689 5.360536 10.948180 7.563579 8.266708 7.480783 6.248715 7.675525 8.787710 6.309314 3.920612 8.615301 7.198747 3.446306 5.929742 3.444569 7.691757 2.181511 6.516630 2.181168 7.384115 1.095094 9.879835 8.333216 8.547940 9.247868 6.726329 7.592568 9.066255 9.723407 7.786588 8.536222 7.731619 4.352818 5.502899 4.347809 8.532683 2.515467 6.563571 2.514923 8.030818 0.000000 0.2860801 0.1316007 0.1113333 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= 271 272 272 272 273 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 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= 17766 NPrTT= 91533 LenC2= 15133 LenP2D= 47158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1086.21935558075 -1085.72261928638 0.496736294372 -1086.46425416318 -0.741634876801 -1086.74077287091 -0.276518707736 -1086.74462082654 -0.003847955623 -1086.75969637569 -0.015075549148 -1086.76109748951 -0.001401113829 -1086.76119397914 -0.000096489624 -1086.76121393013 -0.000019950996 -1086.76108300316 0.000130926976 -1086.76108213248 0.000000870673 -1086.76108357443 -0.000001441951 -1086.76108363344 -0.000000059005 -1086.76108372976 -0.000000096320 -1086.76108373674 -0.000000006982 -1086.76108373718 -0.000000000435 -1086.76108373723 -0.000000000050 -1086.76108373726 -0.000000000033 -1086.76108374 18 1.082307539618e+03 -6.686011828106e+03 2.438612731698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98731939e+00 -3.99682214e-01 7.20295919e-02 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 8 7 7 7 6 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 0.005187684 0.076644695 0.014860027 0.031500140 -0.058706377 -0.041730833 -0.008204936 0.009400639 -0.011658159 0.015032919 -0.006322768 0.007421973 0.083925130 0.008921500 0.014316375 -0.008204298 0.002925108 -0.008778012 0.009192210 0.004110508 -0.005549383 -0.004798938 -0.074158974 -0.006710513 -0.040500962 0.054653726 0.033402155 -0.001190413 -0.000513956 0.000836584 -0.000212540 0.002263292 -0.004586198 0.016640116 0.000186015 0.002439540 -0.001055420 0.008149689 -0.015144001 -0.010095283 -0.005031021 0.005774534 0.007667085 0.004553002 0.003496019 0.000151886 -0.000570583 -0.009993050 0.003861370 -0.008489144 -0.006684020 0.001127338 0.010926442 0.002907117 -0.001399772 0.008797346 0.005141665 0.000574965 -0.009326763 -0.004309087 -0.008116630 -0.003933307 -0.002936174 -0.000309270 -0.000316417 0.009515534 -0.010291338 0.003105812 0.004064079 -0.002251112 -0.009822673 0.005826816 -0.071848206 -0.009926823 -0.007694607 0.000678783 -0.003590195 0.008456680 -0.002192700 -0.000053873 0.002118236 -0.001960078 -0.002242924 0.000992709 0.001237035 -0.000620471 -0.000815020 0.001012691 0.001347732 -0.000077560 -0.001219171 -0.000671401 0.001374226 -0.001213371 -0.001047820 0.001041631 0.002517893 0.004608627 -0.000934010 0.003629123 -0.000974805 -0.003732005 -0.000217195 -0.001745757 0.000276223 -0.001314849 0.001026624 0.001130062 0.001588011 -0.001597772 -0.001003937 0.000026356 0.002606924 -0.000171379 -0.000020390 0.002759063 0.002163670 -0.000264272 -0.002842516 -0.001902442 -0.002780885 -0.001971861 -0.001145356 -0.000314788 0.000382122 0.003607356 -0.004311845 0.001049659 0.001926072 -0.001262074 -0.003940322 0.002466466 0.083925130 0.017261502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.78032199180 -1086.78034280005 -0.000020808249 -1086.78034251521 0.000000284836 -1086.78034291423 -0.000000399011 -1086.78034303542 -0.000000121193 -1086.78034304201 -0.000000006595 -1086.78034304248 -0.000000000463 -1086.78034304247 0.000000000005 -1086.78034304251 -0.000000000033 -1086.78034304 9 1.081309042414e+03 -6.635473483821e+03 2.413925553615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768684 -18.768542 -14.100474 -14.100444 -14.012662 -10.030912 -10.030791 -9.973332 -9.972837 -9.949765 -9.948833 -9.948623 -9.926556 -9.925303 -9.924369 -9.923706 -9.923246 -9.923211 -9.922812 -9.922195 -9.921869 -9.921506 -9.920953 -9.919860 -9.914804 -1.009693 -0.975202 -0.948435 -0.835699 -0.833428 -0.802283 -0.774109 -0.769462 -0.746951 -0.710005 -0.695282 -0.693547 -0.679750 -0.676086 -0.627006 -0.587410 -0.583467 -0.579102 -0.567097 -0.552201 -0.537987 -0.521661 -0.510876 -0.483377 -0.469531 -0.460026 -0.456941 -0.454783 -0.447625 -0.426795 -0.421830 -0.411435 -0.409024 -0.406016 -0.401478 -0.396255 -0.394304 -0.388145 -0.385360 -0.378686 -0.372608 -0.363233 -0.346563 -0.344231 -0.338738 -0.334796 -0.333818 -0.328602 -0.322103 -0.320795 -0.319591 -0.306908 -0.300711 -0.297617 -0.287206 -0.284825 -0.270933 -0.249779 -0.243086 -0.242100 -0.231807 -0.223776 -0.201054 -0.080593 -0.065823 -0.057562 -0.053996 -0.047315 -0.026610 -0.012650 -0.007771 0.028117 0.058999 0.069810 0.072560 0.074712 0.082906 0.086602 0.090631 0.095418 0.107301 0.112544 0.116059 0.117531 0.124211 0.127667 0.128732 0.129962 0.133680 0.135735 0.145255 0.152288 0.154539 0.158958 0.163086 0.166022 0.171785 0.182271 0.189451 0.195644 0.199304 0.201393 0.205863 0.211990 0.214020 0.216593 0.220018 0.225075 0.234717 0.240371 0.248003 0.254397 0.258772 0.260540 0.274634 0.276567 0.277135 0.282836 0.288877 0.294874 0.299812 0.311211 0.319707 0.322053 0.325089 0.325899 0.329558 0.337269 0.341905 0.342748 0.348513 0.351575 0.353771 0.356894 0.360081 0.362192 0.368927 0.376640 0.377124 0.381206 0.391261 0.400067 0.405100 0.408736 0.415678 0.417482 0.419361 0.422095 0.426204 0.432390 0.438608 0.440005 0.443010 0.453734 0.461684 0.462477 0.472095 0.476301 0.479060 0.490361 0.493219 0.504812 0.514589 0.522425 0.554746 0.559828 0.578116 0.583912 0.587354 0.603899 0.606790 0.610879 0.617999 0.625688 0.629222 0.632039 0.634766 0.651283 0.657505 0.675493 0.685846 0.688694 0.694927 0.717727 0.753107 0.761407 0.772266 0.790376 0.808150 0.820673 0.828833 0.854882 0.861706 0.885622 0.896221 0.899900 0.900705 0.926624 0.929343 0.937524 0.940139 0.947935 0.951752 0.963081 0.967542 0.971761 0.985516 0.997236 1.007342 1.026876 1.027925 1.040676 1.067012 1.093818 1.107857 1.110266 1.134108 1.147317 1.153638 1.163955 1.179447 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85914 0.97656 0.85873 1.19032 1.03895 1.14525 0.40703 0.21542 0.38280 1.13253 0.85914 0.97639 0.85988 1.15603 1.14364 1.07488 0.37547 0.28596 0.34310 1.15927 0.83085 0.82431 0.77416 1.02526 0.86911 1.14486 0.17514 0.08902 0.35494 1.15928 0.83084 0.82452 0.77760 1.10800 0.87326 1.05710 0.25892 0.09619 0.25282 1.16044 0.82963 0.95320 0.74915 1.05760 0.82656 0.82548 0.16362 0.22520 0.22725 1.17423 0.81396 0.71956 0.66414 0.89081 0.86165 0.91473 0.07856 0.05730 0.16448 1.17430 0.81420 0.72451 0.65240 0.82402 0.93769 0.89488 0.07187 0.19212 0.11639 1.17452 0.81395 0.78811 0.27541 0.82760 0.85915 0.79979 0.15328 0.06932 0.12667 1.17452 0.81394 0.78814 0.27819 0.78493 0.91318 0.78811 0.12086 0.06548 0.15586 1.17427 0.81422 0.72126 0.64010 0.86713 0.92080 0.87780 0.07117 0.17018 0.10469 1.17430 0.81424 0.72481 0.63416 0.87387 0.92389 0.85570 0.08467 0.20165 0.08940 1.17437 0.81405 0.76263 0.32931 0.80997 0.90503 0.86404 -0.15772 -0.00329 0.04061 1.17437 0.81404 0.76243 0.33305 0.83544 0.83420 0.90949 0.19837 -0.11920 -0.20279 1.17424 0.81424 0.72724 0.64291 0.83108 0.94634 0.91222 0.07736 0.18388 0.12229 1.17437 0.81407 0.75341 0.55031 0.95055 0.85540 0.81455 0.14232 0.15319 0.17068 1.17437 0.81407 0.75368 0.54900 0.77015 0.89706 0.95255 0.21929 0.04448 0.20051 1.17435 0.81405 0.75175 0.53694 0.90195 0.87878 0.84393 0.02570 0.19814 0.22685 1.17435 0.81405 0.75191 0.53535 0.78566 0.94094 0.89764 0.23480 0.13415 0.08203 1.17442 0.81414 0.75607 0.53077 0.90844 0.86223 0.83324 -0.04702 0.18272 0.19705 1.17442 0.81414 0.75610 0.53118 0.76014 0.92589 0.91802 0.23135 0.11773 -0.01739 1.17442 0.81414 0.75634 0.52684 0.92713 0.85240 0.82482 0.09318 0.10782 0.12780 1.17441 0.81413 0.75612 0.52776 0.76255 0.90189 0.93999 0.22942 -0.04429 0.14478 1.17441 0.81417 0.75513 0.53980 0.93347 0.84425 0.82669 0.11395 0.09891 0.14708 1.17441 0.81417 0.75517 0.54000 0.76736 0.92286 0.91397 0.23710 0.10324 0.01952 1.17467 0.81375 0.78830 0.33356 0.94148 0.77533 0.77995 0.11370 0.22059 0.21469 0.50211 0.20409 0.51023 0.25347 0.51068 0.25460 0.51299 0.26666 0.51338 0.27817 0.51202 0.26321 0.51212 0.26469 0.50452 0.24395 0.50479 0.24715 0.51050 0.21056 0.51063 0.21141 0.51434 0.22070 0.51430 0.22188 0.51511 0.25279 0.51505 0.25229 0.51520 0.25292 0.51519 0.25287 0.51514 0.25124 0.51510 0.25095 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 O N N N C 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 -0.206716 -0.207038 -0.246931 -0.238524 -0.018127 -0.339421 -0.402372 0.112192 0.116780 -0.361625 -0.376682 0.460994 0.460599 -0.431802 -0.378869 -0.375159 -0.352455 -0.350901 -0.212062 -0.211570 -0.204881 -0.206764 -0.247865 -0.247802 -0.156014 0.293802 0.236301 0.234718 0.220352 0.208453 0.224765 0.223187 0.251525 0.248057 0.278945 0.277955 0.264968 0.263823 0.232105 0.232659 0.231885 0.231940 0.233621 0.233953 0.00000 -2.51817506e+00 -5.78276479e-01 2.94735644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4006 -1.4698 0.7491 6.6098 -184.6964 -147.4038 -142.1478 2.0380 -12.8549 -2.1757 -26.6137 10.6789 15.9349 2.0380 -12.8549 -2.1757 -553.4604 -77.0314 1.5242 -34.8731 -11.2631 -101.9536 -36.8569 14.9669 27.6104 -31.3313 -12781.8102 -3235.9798 -1522.1143 -527.7760 -1033.7481 -26.3754 68.7630 -37.6240 -53.6320 -2003.7292 -1914.7274 -752.8090 4.1176 -65.9939 -31.0635 0 -1086.780343 4.563E-9 3.366E-5 -19.7866628,7.9394646,11.8471982,1.5151852,-9.5572991,-1.6176154 C01 [X(C20H19N3O2)] -2.5181751 -0.5782765 0.2947356 @ 0.000054465 0.000100470 0.000065746 -0.000020193 -0.000045148 -0.000061728 -0.000014632 0.000052972 -0.000026869 -0.000057984 0.000040852 -0.000027033 0.000089057 -0.000044781 -0.000027187 0.000074371 -0.000048949 0.000050419 -0.000046714 -0.000016219 -0.000047300 -0.000105246 -0.000082843 -0.000094195 0.000094825 0.000010476 0.000069849 0.000026534 -0.000023175 0.000021640 -0.000013714 0.000008093 -0.000015571 0.000032210 -0.000018465 -0.000000025 0.000005533 -0.000057175 0.000045278 -0.000009928 -0.000072190 -0.000031002 -0.000001474 0.000041505 -0.000005364 0.000022184 0.000004094 -0.000013442 -0.000020609 -0.000003183 -0.000024375 0.000025473 0.000002711 0.000012673 -0.000002683 -0.000003320 -0.000007249 -0.000006304 -0.000006856 -0.000000935 0.000006748 0.000020115 0.000001158 0.000000890 -0.000016437 -0.000006559 -0.000009945 -0.000008178 0.000009228 -0.000019394 0.000009500 0.000002665 -0.000070571 0.000093605 0.000098916 -0.000036778 0.000016854 -0.000001031 0.000008064 0.000005375 0.000021857 -0.000002271 0.000008219 0.000000932 -0.000000011 0.000015641 -0.000006896 0.000002044 0.000000943 -0.000001123 -0.000001025 -0.000001642 0.000006328 0.000001198 -0.000011509 0.000005635 -0.000011979 -0.000003120 -0.000002555 0.000021794 0.000003709 0.000008546 -0.000009651 -0.000000633 -0.000005105 -0.000003606 0.000000717 0.000008112 -0.000011107 0.000024439 0.000000910 0.000003767 -0.000015199 -0.000001891 0.000000330 0.000001245 -0.000004529 -0.000001713 0.000000690 0.000004739 0.000005961 0.000003177 -0.000004292 -0.000005013 0.000003005 -0.000005861 0.000003425 0.000009430 -0.000010346 0.000003674 0.000001183 -0.000002166 314.2328999999998 AuxInfo=1/0/N:23,24,11,19,21,20,22,10,14,15,17,16,18,7,25,12,13,6,8,9,5,3,4,1,2/E:(1,2)(4,5,6,7)(10,11,12,13)(16,17)(19,20)(22,23)(24,25)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,19.3,20.3,21.1,24.1,25.1/rA:44O1O1NNN1CCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s1s3s6;s2s4s6;s7;s10;s3;s4;s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s5s14;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000252142 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:23,24,11,19,21,20,22,10,14,15,17,16,18,7,25,12,13,6,8,9,5,3,4,1,2/E:(1,2)(4,5,6,7)(10,11,12,13)(16,17)(19,20)(22,23)(24,25)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,19.3,20.3,21.1,24.1,25.1/rA:44O1O1NNN1CCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s1s3s6;s2s4s6;s7;s10;s3;s4;s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s5s14;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19888.inp" -scrdir="/scratch/" chk=000252142-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 000252142 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 16 14 14 14 12 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 15.9949146 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 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 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000051 0.072909 0.026042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.935811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2053.4585340008 288 676 288 88 88 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 0 314.2328999999998 AuxInfo=1/0/N:23,24,11,19,21,20,22,10,14,15,17,16,18,7,25,12,13,6,8,9,5,3,4,1,2/E:(1,2)(4,5,6,7)(10,11,12,13)(16,17)(19,20)(22,23)(24,25)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,19.3,20.3,21.1,24.1,25.1/rA:44O1O1NNN1CCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s1s3s6;s2s4s6;s7;s10;s3;s4;s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s5s14;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850513 0.000000 2.373168 3.556191 0.000000 3.559397 2.371824 1.449224 0.000000 8.180315 7.975643 8.658459 8.612989 0.000000 2.501554 2.501386 2.375076 2.376560 7.519253 0.000000 3.177367 3.084703 3.588439 3.569798 6.099227 1.551927 0.000000 1.256061 3.650982 1.417488 2.351144 8.004633 1.529653 2.594842 0.000000 3.653177 1.256264 2.349137 1.417267 7.953018 1.529633 2.564781 2.425161 0.000000 3.713804 3.548870 3.804244 3.767262 5.007938 2.593342 1.544111 3.147013 3.099741 0.000000 4.918214 4.736521 5.328254 5.289184 3.564764 3.956495 2.554306 4.569911 4.521038 1.543765 0.000000 2.999434 4.810187 1.440003 2.507531 9.848255 3.726127 4.973816 2.533395 3.664722 5.144295 6.635731 0.000000 4.798955 2.982139 2.506339 1.440389 9.004338 3.729178 4.705826 3.659445 2.527453 4.546522 5.977409 3.081205 0.000000 5.873000 5.662901 6.045587 5.997702 2.666524 5.153828 3.936794 5.535641 5.480310 2.560606 1.554426 7.233203 6.385174 0.000000 3.005724 6.008728 2.458215 3.759186 9.981383 4.547835 5.577676 3.093858 4.806126 5.614003 6.979088 1.417341 4.288700 7.461908 0.000000 6.008641 3.006274 3.757287 2.456646 9.704782 4.549911 5.495071 4.805619 3.094520 5.435884 6.770803 4.289168 1.416934 7.190347 5.581783 0.000000 4.255254 5.153909 2.483799 2.942398 11.037397 4.594511 5.991394 3.676745 4.192549 6.254731 7.784825 1.417359 3.156021 8.389518 2.461573 4.015790 0.000000 5.120396 4.216311 2.942353 2.485303 8.965007 4.597387 5.399320 4.177783 3.661938 4.899201 6.244013 3.156938 1.417401 6.350619 4.015359 2.461582 3.367303 0.000000 4.259665 7.241182 3.748904 4.927908 11.281930 5.887031 6.973462 4.447571 6.070888 7.018523 8.367928 2.440744 5.263698 8.787351 1.411409 6.447635 2.827725 4.861075 0.000000 7.232605 4.245529 4.926777 3.747901 10.311692 5.889093 6.721541 6.066774 4.443145 6.452642 7.685394 5.265606 2.440441 7.873646 6.448702 1.411346 4.863384 2.828051 7.162877 0.000000 5.215214 6.554365 3.766067 4.340437 12.215274 5.925773 7.307688 4.871150 5.601855 7.535469 9.044073 2.441800 4.391481 9.577606 2.830436 5.157110 1.410473 4.335579 2.442778 5.780074 0.000000 6.519056 5.172636 4.340657 3.767167 9.638387 5.928775 6.650699 5.587046 4.856086 6.020426 7.240453 4.393503 2.441746 7.134320 5.157577 2.830543 4.337096 1.410619 5.778577 2.443224 5.053385 0.000000 5.225180 7.482874 4.265723 5.169801 12.335078 6.479669 7.738957 5.190762 6.411715 7.873083 9.309300 2.826071 5.312966 9.762988 2.455095 6.275664 2.453168 5.001231 1.413786 6.877350 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2.161153 1.106268 2.834392 3.494305 2.184648 2.795551 5.353677 5.610268 4.239640 5.742869 6.487509 6.467846 6.223859 7.103739 7.738793 7.700324 7.526587 7.983531 8.204963 5.219591 2.447784 1.788503 0.000000 4.316566 2.959775 3.758661 3.355186 5.309240 2.834021 2.182604 3.486391 2.744835 1.108820 2.178348 5.103511 3.856246 2.783473 5.757827 4.602229 6.055017 4.236665 7.134729 5.517703 7.371684 5.230004 7.848025 5.801017 4.158741 3.831908 2.530445 3.099249 0.000000 3.158255 4.171951 3.402874 3.725737 5.308947 2.832859 2.182228 2.798940 3.445539 1.109214 2.179350 4.580526 4.476419 2.787931 4.823267 5.583819 5.819071 4.569606 6.202099 6.559810 6.996786 5.736386 7.168190 6.635977 4.160502 3.826726 3.097984 2.532315 1.785596 0.000000 5.625981 4.616433 5.912330 5.654394 3.623209 4.244672 2.789809 5.158668 4.675128 2.183967 1.106510 7.293728 6.328760 2.184387 7.786264 6.922824 8.341118 6.766435 9.191904 7.835041 9.661463 7.710082 10.048299 8.204208 2.768301 4.871112 2.572676 3.130612 2.532627 3.096883 0.000000 4.802069 5.472512 5.696035 5.883120 3.617729 4.247567 2.793350 4.726325 5.119084 2.185356 1.106678 6.941522 6.724380 2.185404 7.127676 7.609457 8.174459 6.979312 8.493138 8.598539 9.381914 8.060640 9.530934 8.812042 2.765630 4.871415 3.134308 2.577880 3.097061 2.533398 1.778172 0.000000 6.275631 5.318501 6.021964 5.753042 3.200249 5.283646 4.233122 5.739988 5.292745 2.797888 2.193832 7.208831 5.919047 1.107344 7.575053 6.587850 8.246075 5.860454 8.884487 7.132625 9.453423 6.486753 9.746800 7.096771 2.106240 6.239178 4.429292 4.779694 2.561934 3.126529 2.539297 3.102153 0.000000 5.545740 6.073666 5.804672 5.973118 3.198032 5.283439 4.234307 5.351011 5.685250 2.796172 2.194326 6.846694 6.334534 1.107443 6.890601 7.300842 8.071868 6.098138 8.153580 7.958120 9.161702 6.892663 9.206568 7.785018 2.105606 6.237731 4.777358 4.437216 3.117193 2.564713 3.101769 2.543983 1.778369 0.000000 2.498020 6.135448 2.672614 4.067755 9.205676 4.392947 5.166183 2.885108 4.909273 5.097913 6.336901 2.178494 4.723518 6.784260 1.091999 6.096466 3.448387 4.404090 2.182215 7.001553 3.922359 5.598714 3.447478 6.798741 8.104042 4.960623 6.213852 5.195802 5.404486 4.194672 7.224519 6.375609 7.021889 6.139516 0.000000 6.149235 2.534438 4.064496 2.669745 9.936135 4.394884 5.379010 4.914766 2.896576 5.577926 6.886096 4.721738 2.178096 7.491266 6.094849 1.092178 4.401508 3.448408 6.998722 2.182440 5.595279 3.922668 6.795390 3.447621 8.826719 4.771580 5.373368 6.372046 4.792425 5.887531 6.898685 7.698644 6.930955 7.723224 6.604480 0.000000 4.727417 4.566111 2.721744 2.629271 11.138321 4.487277 5.936696 3.919857 3.795767 6.285205 7.827436 2.184064 2.724684 8.490028 3.452555 3.258471 1.093472 3.306599 3.921158 4.161336 2.176868 4.188878 3.443772 4.562210 9.952883 4.734844 6.466685 6.538422 5.956058 6.032223 8.252835 8.310206 8.253705 8.305769 4.351569 3.498176 0.000000 4.518177 4.684423 2.628971 2.723832 8.631585 4.490746 5.215624 3.775316 3.902927 4.628321 5.953228 2.722096 2.184099 6.013403 3.254514 3.452480 3.301999 1.093563 4.154657 3.921596 4.182271 2.177338 4.554442 3.444006 7.454021 5.412289 5.964551 5.899464 4.166104 4.069735 6.630207 6.570612 5.671140 5.594075 3.499072 4.351361 3.576113 0.000000 4.732598 8.167460 4.623496 5.882964 11.558601 6.643792 7.601448 5.143253 6.969640 7.577572 8.825457 3.430662 6.234802 9.170320 2.167867 7.465017 3.922978 5.718127 1.095273 8.144718 3.437779 6.585254 2.180048 7.761917 10.473520 7.047733 8.613584 7.616723 7.788851 6.670107 9.720052 8.854174 9.349498 8.439941 2.504558 8.046032 5.016394 4.901549 0.000000 8.165087 4.728922 5.881619 4.622138 10.980918 6.645790 7.457177 6.968166 5.142313 7.259300 8.429487 6.236611 3.430423 8.637563 7.466116 2.168017 5.720448 3.923266 8.144850 1.095233 6.586924 3.438111 7.762323 2.180198 9.910477 7.182350 7.477863 8.502792 6.286726 7.473391 8.463751 9.376128 7.842584 8.814250 8.048724 2.505126 4.907812 5.016802 9.147763 0.000000 6.205923 7.060192 4.648300 4.991896 13.138560 6.705057 8.141176 5.786209 6.231686 8.414693 9.941712 3.432048 4.886940 10.484070 3.925761 5.391726 2.168195 4.908128 3.437849 5.871846 1.095336 5.419995 2.180423 5.885878 11.950311 6.892790 8.794478 8.586963 8.171903 7.946964 10.499152 10.328028 10.294254 10.113852 5.017673 5.769095 2.497202 4.942499 4.347048 6.544491 0.000000 7.015100 6.156775 4.992877 4.650091 9.834098 6.708707 7.344037 6.213745 5.768958 6.566453 7.697921 4.889047 3.432226 7.408459 5.392124 3.925890 4.909186 2.168600 5.869713 3.438201 5.419203 1.095361 5.882983 2.180373 8.727481 7.619888 7.917934 8.157505 5.833863 6.152034 8.258263 8.484472 6.773102 7.039605 5.773113 5.018007 4.948578 2.498197 6.542164 4.347224 5.808352 0.000000 6.220784 8.545051 5.360784 6.240061 13.334575 7.561438 8.821077 6.260724 7.492035 8.946552 10.366864 3.921153 6.306461 10.782353 3.446564 7.197189 3.444618 5.926367 2.181535 7.691436 2.181237 6.513921 1.095085 7.383457 12.186452 7.832405 9.686187 9.034967 8.924805 8.213000 11.125184 10.566964 10.768162 10.184390 4.352680 7.727809 4.347465 5.494524 2.515545 8.532601 2.515136 6.559475 0.000000 8.518614 6.185519 6.239689 5.360535 10.948180 7.563579 8.266707 7.480783 6.248715 7.675524 8.787709 6.309313 3.920611 8.615301 7.198747 3.446306 5.929742 3.444568 7.691756 2.181510 6.516630 2.181167 7.384115 1.095093 9.879835 8.333216 8.547940 9.247867 6.726329 7.592568 9.066255 9.723406 7.786588 8.536221 7.731618 4.352817 5.502898 4.347809 8.532683 2.515467 6.563571 2.514922 8.030818 0.000000 C20H19N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:23,24,11,19,21,20,22,10,14,15,17,16,18,7,25,12,13,6,8,9,5,3,4,1,2/E:(1,2)(4,5,6,7)(10,11,12,13)(16,17)(19,20)(22,23)(24,25)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,15.2,16.3,17.3,19.3,20.3,21.1,24.1,25.1/rA:44O1O1NNN1CCC3C3CCC3C3CC3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s1s3s6;s2s4s6;s7;s10;s3;s4;s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s5s14;s6;s7;s7;s10;s10;s11;s11;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2860801 0.1316007 0.1113333 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= 17766 NPrTT= 91533 LenC2= 15133 LenP2D= 47158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1086.22935436042 -1085.11644461537 1.112909745047 -1086.20922495331 -1.092780337938 -1086.74814876016 -0.538923806852 -1086.73895138962 0.009197370548 -1086.75731537733 -0.018363987713 -1086.78023401930 -0.022918641972 -1086.78044276623 -0.000208746927 -1086.78045882443 -0.000016058204 -1086.78046563908 -0.000006814647 -1086.78034402595 0.000121613126 -1086.78034380447 0.000000221487 -1086.78034441184 -0.000000607377 -1086.78034453298 -0.000000121132 -1086.78034457534 -0.000000042367 -1086.78034457663 -0.000000001286 -1086.78034457702 -0.000000000388 -1086.78034457705 -0.000000000029 -1086.78034457705 -0.000000000004 -1086.78034458 19 1.081309016123e+03 -6.635473444925e+03 2.413925550225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048278. 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= 41616 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= 1.76D-14 1.00D-09 XBig12= 4.41D+02 1.02D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.17D+02 5.27D+00. 132 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.01D+00 1.01D-01. 132 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.17D-03 4.12D-03. 97 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.30D-07 3.30D-05. 12 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 7.40D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.99D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 640 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.203 -12.243 241.054 29.090 12.712 196.400 452.321 -46.058 461.279 66.243 60.321 392.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5623.900S Thu Feb 8 04:40:45 2018 -18.76868 -18.76854 -14.10047 -14.10044 -14.01266 -10.03091 -10.03079 -9.97333 -9.97284 -9.94976 -9.94883 -9.94862 -9.92655 -9.92531 -9.92437 -9.92371 -9.92325 -9.92321 -9.92281 -9.92220 -9.92187 -9.92151 -9.92095 -9.91986 -9.91480 -1.00969 -0.97520 -0.94843 -0.83570 -0.83343 -0.80228 -0.77411 -0.76946 -0.74695 -0.71001 -0.69528 -0.69355 -0.67975 -0.67609 -0.62701 -0.58741 -0.58347 -0.57910 -0.56710 -0.55220 -0.53799 -0.52166 -0.51088 -0.48338 -0.46953 -0.46003 -0.45694 -0.45478 -0.44762 -0.42680 -0.42183 -0.41143 -0.40902 -0.40602 -0.40148 -0.39626 -0.39430 -0.38814 -0.38536 -0.37868 -0.37261 -0.36323 -0.34656 -0.34423 -0.33874 -0.33480 -0.33382 -0.32860 -0.32210 -0.32080 -0.31959 -0.30691 -0.30071 -0.29762 -0.28721 -0.28483 -0.27093 -0.24978 -0.24309 -0.24210 -0.23181 -0.22377 -0.20105 -0.08059 -0.06582 -0.05756 -0.05400 -0.04731 -0.02661 -0.01265 -0.00777 0.02811 0.05900 0.06981 0.07256 0.07471 0.08291 0.08660 0.09063 0.09542 0.10730 0.11254 0.11606 0.11753 0.12421 0.12767 0.12873 0.12996 0.13368 0.13573 0.14526 0.15229 0.15454 0.15896 0.16309 0.16602 0.17178 0.18226 0.18945 0.19563 0.19930 0.20139 0.20586 0.21199 0.21402 0.21659 0.22002 0.22508 0.23471 0.24037 0.24799 0.25440 0.25877 0.26054 0.27463 0.27656 0.27713 0.28284 0.28887 0.29487 0.29982 0.31120 0.31971 0.32204 0.32509 0.32591 0.32956 0.33727 0.34190 0.34274 0.34851 0.35157 0.35377 0.35689 0.36007 0.36219 0.36893 0.37663 0.37714 0.38122 0.39125 0.40007 0.40509 0.40873 0.41567 0.41748 0.41936 0.42211 0.42620 0.43238 0.43860 0.44001 0.44300 0.45373 0.46168 0.46247 0.47209 0.47630 0.47906 0.49036 0.49321 0.50482 0.51459 0.52242 0.55475 0.55982 0.57811 0.58389 0.58735 0.60389 0.60679 0.61088 0.61799 0.62569 0.62922 0.63204 0.63475 0.65129 0.65749 0.67550 0.68583 0.68869 0.69493 0.71772 0.75310 0.76141 0.77225 0.79036 0.80815 0.82067 0.82884 0.85488 0.86170 0.88562 0.89622 0.89990 0.90070 0.92662 0.92934 0.93753 0.94014 0.94792 0.95175 0.96308 0.96753 0.97176 0.98551 0.99724 1.00734 1.02687 1.02793 1.04067 1.06700 1.09383 1.10786 1.11027 1.13410 1.14733 1.15364 1.16395 1.17945 1.18995 1.19576 1.24438 1.25477 1.27016 1.27843 1.30444 1.31399 1.37764 1.39216 1.45946 1.46789 1.48360 1.51790 1.53409 1.68344 1.72728 22.27327 22.31339 22.39741 22.47123 22.47823 22.52196 22.53824 22.54284 22.54730 22.56091 22.60481 22.61587 22.62154 22.63297 22.65523 22.65855 22.65965 22.67735 22.75558 22.75761 31.48415 31.50054 31.51027 41.53385 41.55721 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 O N N N C 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 -0.206730 -0.207009 -0.246990 -0.238489 -0.018118 -0.339396 -0.402600 0.112273 0.116715 -0.361484 -0.376597 0.460914 0.460653 -0.431858 -0.378844 -0.375206 -0.352440 -0.350961 -0.212077 -0.211554 -0.204825 -0.206816 -0.247861 -0.247785 -0.156035 0.293803 0.236366 0.234757 0.220312 0.208441 0.224745 0.223158 0.251543 0.248070 0.278936 0.278013 0.264985 0.263828 0.232111 0.232661 0.231858 0.231969 0.233616 0.233946 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 24 25 O O N N N C C C C C C C C C C C C C C C C C C C C -0.206730 -0.207009 -0.246990 -0.238489 -0.018118 -0.045593 0.068524 0.112273 0.116715 0.067269 0.071305 0.460914 0.460653 0.067755 -0.099908 -0.097193 -0.087454 -0.087133 0.020034 0.021107 0.027033 0.025153 -0.014245 -0.013839 -0.156035 0.00000 -2.54768618e+00 4.39931842e-01 -2.78496986e-01 2.70202517e+02 -1.22431159e+01 2.41054030e+02 2.90901070e+01 1.27122609e+01 1.96399823e+02 -1.6468 -0.0002 0.0004 0.0006 5.6907 6.9669 17.9398 18.8319 39.1732 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 17.5980 18.8140 39.1333 49.9658 53.0103 60.7380 70.1324 75.7031 85.9230 94.1993 119.7035 123.0642 132.7363 212.0035 215.6227 237.5520 250.8107 265.4192 289.9698 324.6730 341.0123 372.7369 373.6188 388.5663 405.8667 407.5171 433.2568 470.2330 501.8118 507.5244 538.1948 572.4302 587.2133 611.6852 613.5744 634.6648 657.8667 682.1995 693.2085 698.0368 733.7874 756.9479 759.1859 778.4873 786.9880 837.3124 837.6876 853.7581 860.0482 887.1368 912.3731 913.1046 924.8388 962.8656 970.4611 971.5880 987.1795 987.9872 993.2535 993.7371 994.8261 1025.8663 1026.1709 1036.4545 1061.7941 1071.1377 1082.3837 1089.7177 1098.0934 1120.7784 1135.5632 1162.5446 1175.1495 1175.2933 1185.1294 1190.9727 1191.5358 1218.8948 1221.3507 1256.9531 1262.1795 1288.6527 1290.2685 1294.7754 1307.7418 1310.7230 1323.4702 1337.9896 1345.9806 1368.4929 1383.1747 1385.7836 1443.0272 1447.3117 1448.0589 1452.7473 1467.1690 1479.6043 1481.1891 1482.7081 1592.0768 1594.3727 1604.0247 1608.1646 1634.8238 1665.2614 2198.9579 2964.9144 2986.4150 2995.1881 2998.9185 3008.6892 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