Gaussian 09 GINC-KIMIK2029 CBGUSER 000288042 EM64L-G09RevD.01 14-Apr-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 284.2267999999998 0 1 AuxInfo=1/0/N:17,23,21,19,16,15,20,22,13,5,7,11,18,4,12,10,14,9,8,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:41ONN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s1s4;s2;s6;s8s9;s6;s11;s9;s12s13;s8;s10;s11;s3s14;s15;s12;s16s19;s3s20;s18;s4;s5;s5;s7;s7;s13;s15;s16;s17;s17;s17;s20;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3556.inp" -scrdir="/scratch/" chk=000288042.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 000288042 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 19 20 20 21 22 23 23 23 4 7 5 6 8 18 22 5 7 24 25 26 9 11 27 28 10 15 10 13 16 12 17 14 20 14 29 18 19 30 21 31 32 33 34 23 21 36 22 35 37 38 39 40 41 1.4627 1.4627 1.4725 1.4372 1.4352 1.335 1.3859 1.5208 1.5032 1.0965 1.1221 1.1194 1.4622 1.3835 1.0882 1.087 1.4323 1.3952 1.4582 1.3676 1.3907 1.4406 1.4934 1.4244 1.4337 1.424 1.0888 1.4504 1.3992 1.0864 1.4003 1.0876 1.1012 1.1022 1.0996 1.4958 1.4021 1.0904 1.3746 1.087 1.0882 1.0953 1.0988 1.1042 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 18 1 1 5 5 7 2 2 2 4 4 25 2 2 9 1 1 4 4 27 2 2 10 6 6 10 8 8 9 6 6 12 11 11 14 9 9 14 12 12 13 8 8 19 10 10 21 11 11 11 32 32 33 3 3 14 15 15 21 12 12 22 16 16 19 3 3 20 18 18 18 39 39 40 2 2 2 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 6 8 8 22 5 24 7 24 24 4 25 26 25 26 26 9 11 11 27 28 27 28 28 10 15 15 10 13 13 9 16 16 12 17 17 14 20 20 14 29 29 13 18 18 19 30 30 21 31 31 32 33 34 33 34 34 14 23 23 21 36 36 22 35 35 19 37 37 20 38 38 39 40 41 40 41 41 123.7896 119.8421 107.6916 118.5898 114.45 113.5607 119.9082 116.1026 120.0047 113.4402 108.5379 108.4295 110.36 109.5242 106.2815 107.822 131.0566 120.9316 114.298 114.2455 120.6688 121.2703 114.3283 109.4821 129.0088 121.4287 107.4733 121.1358 131.3907 107.127 120.0154 132.8573 117.6814 123.4708 118.8461 120.9555 121.4847 117.5597 119.0994 120.7112 120.1893 120.1501 118.192 121.6579 117.4346 121.641 120.9226 118.5509 120.6661 120.783 111.2912 112.935 111.1113 105.8019 107.6551 107.7466 122.672 116.5549 120.7731 121.5758 119.0848 119.3392 120.0126 119.6819 120.3055 120.9854 119.5476 119.4667 122.9726 114.486 122.5414 111.433 111.4935 111.4781 106.8619 108.4573 106.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 5 5 8 8 5 5 6 6 22 22 18 18 1 1 1 7 7 7 24 24 24 5 5 24 24 2 2 11 11 2 2 9 9 2 2 15 15 2 2 10 10 6 6 13 13 6 6 10 10 8 8 9 9 6 6 17 17 6 6 6 12 12 12 11 11 20 20 11 11 14 14 9 9 29 29 12 12 13 13 8 8 30 30 10 10 31 31 3 3 3 14 14 14 15 15 36 36 12 12 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 8 8 8 8 18 18 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 10 10 10 10 13 13 13 13 16 16 16 16 12 12 12 12 17 17 17 17 17 17 14 14 14 14 20 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 21 21 21 21 22 22 22 22 4 25 26 4 25 26 9 11 9 11 10 15 10 15 14 23 20 38 2 25 26 2 25 26 2 25 26 27 28 27 28 10 13 10 13 12 17 12 17 9 16 9 16 19 30 19 30 8 16 8 16 14 29 14 29 21 31 21 31 14 20 14 20 32 33 34 32 33 34 13 18 13 18 22 35 22 35 12 18 12 18 3 23 3 23 21 36 21 36 19 37 19 37 39 40 41 39 40 41 16 37 16 37 3 38 3 38 -72.28 50.7689 165.8201 71.3742 -165.5768 -50.5257 153.3761 -31.7213 6.0318 -179.0656 -155.3686 27.9065 -6.4998 176.7753 -0.0718 -179.9949 -0.1146 179.8781 -121.3907 116.5686 -0.1029 171.541 49.5003 -67.1712 13.9856 -108.0551 135.2734 -156.0763 0.9232 0.6011 157.6006 -3.3936 176.477 -178.9139 0.9567 -176.6926 2.8283 -2.3517 177.1692 4.3436 -175.8459 -178.6386 1.1719 175.4475 -5.0286 -0.9336 178.5903 -0.5535 179.6704 179.5943 -0.1819 0.8573 -179.209 -179.3074 0.6263 -0.6159 179.4744 179.137 -0.7726 2.04 -177.8227 -177.5038 2.6335 -134.447 -15.6148 105.5937 45.0687 163.9008 -74.8907 -0.2954 179.6998 179.5726 -0.4323 -179.8655 0.2245 0.2673 -179.6427 -1.1597 178.8453 178.9062 -1.0888 0.3507 -179.7294 -179.6542 0.2657 0.1906 -179.9837 -179.337 0.4888 -0.1144 -179.9409 179.7952 -0.0313 -119.3679 -0.061 119.3025 60.7075 -179.9856 -60.6221 0.3381 -179.8353 -179.4872 0.3394 0.0124 -179.9797 179.9218 -0.0703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13382 LenP2D= 42748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.52D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00389 0.00796 0.00852 0.00970 0.01303 0.01357 0.01532 0.01611 0.01668 0.01699 0.01730 0.01782 0.01824 0.01951 0.01973 0.02044 0.02073 0.02079 0.02096 0.02114 0.02142 0.02155 0.02183 0.02192 0.02246 0.02287 0.02338 0.03067 0.03123 0.04278 0.05019 0.05759 0.06985 0.07157 0.07213 0.07493 0.09564 0.13057 0.13734 0.14927 0.15556 0.15734 0.15857 0.15961 0.15998 0.15999 0.16000 0.16000 0.16004 0.16006 0.16012 0.16023 0.16066 0.16146 0.16412 0.19316 0.21302 0.22005 0.22424 0.22552 0.22955 0.23766 0.24308 0.24643 0.24791 0.24805 0.24945 0.25076 0.25871 0.26264 0.28460 0.30444 0.30620 0.31332 0.31881 0.32275 0.32754 0.32982 0.33209 0.33360 0.33537 0.33716 0.33826 0.33919 0.34076 0.34207 0.34281 0.34769 0.34934 0.34973 0.35027 0.35054 0.35130 0.35222 0.35237 0.35385 0.36317 0.37006 0.37705 0.38627 0.39009 0.39759 0.40613 0.41398 0.42295 0.43386 0.43837 0.45500 0.46082 0.46347 0.46956 0.48364 0.49063 0.50850 0.56588 0.79714 RFO step: Lambda=-6.83757052D-08. 1 2 0.00154490 0.00000093 0.00000062 0.00000045 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 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 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 2.86382 2.85165 2.77655 2.68612 2.68212 2.55390 2.61598 2.87794 2.82980 2.07470 2.08151 2.09375 2.75156 2.66247 2.07144 2.07522 2.70246 2.66508 2.75632 2.63384 2.66928 2.72993 2.87688 2.75527 2.71736 2.69504 2.06694 2.74287 2.67130 2.06800 2.66849 2.07056 2.08430 2.09417 2.08192 2.86531 2.68681 2.07082 2.63176 2.06615 2.06959 2.07059 2.09106 2.07915 2.09133 2.23146 2.11863 1.89995 2.05694 2.02415 1.96794 2.09863 2.02660 2.07338 1.99509 1.90101 1.89586 1.91512 1.88549 1.86695 1.87708 2.27925 2.12626 2.00746 1.99974 2.08721 2.08137 2.01971 1.90637 2.24668 2.13012 1.87559 2.10763 2.29996 1.86517 2.09032 2.32765 2.03804 2.15699 2.08711 2.11954 2.13384 2.02981 2.08588 2.10049 2.09679 2.08480 2.07495 2.12336 2.04617 2.12306 2.11316 2.07376 2.10774 2.10169 1.92866 1.97019 1.95135 1.86621 1.85596 1.88584 2.14300 2.02639 2.11379 2.12133 2.07853 2.08323 2.09606 2.11210 2.07482 2.10462 2.09226 2.08627 2.16555 2.00894 2.10868 1.94938 1.89381 1.94994 1.89796 1.87436 1.89721 -1.94726 0.20159 2.22918 1.49972 -2.63462 -0.60702 -2.83315 0.34597 0.03379 -3.07029 2.86374 -0.27034 -0.02428 3.12483 -0.00019 3.13840 0.00683 -3.13022 -1.58742 2.55456 0.52506 -2.79248 1.34951 -0.67999 0.78431 -1.35689 2.89679 -2.64916 0.01911 0.04576 2.71403 -0.03048 3.11377 3.07758 -0.06135 -3.08374 0.10717 0.09995 -2.99232 0.00484 -3.12832 3.13951 0.00635 3.12255 -0.06131 -0.01066 3.08866 0.01579 -3.13587 -3.12886 0.00266 -0.01544 3.13353 3.12955 -0.00466 0.00221 -3.14019 -3.12828 0.01250 -0.06771 3.07291 3.02664 -0.11593 2.51356 -1.68073 0.44996 -0.57740 1.51149 -2.64100 -0.00423 -3.13201 3.13827 0.01050 3.13795 -0.02539 -0.00457 3.11528 0.04632 -3.10949 -3.10264 0.02473 -0.00853 3.13621 -3.13598 0.00876 0.00677 3.13324 -3.09281 0.03366 -0.00600 -3.13928 3.13640 0.00312 -2.09213 -0.00020 2.09114 1.04652 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0.00073 0.00005 -0.00005 -0.00007 0.00005 -0.00017 -0.00041 -0.00036 -0.00029 -0.00037 -0.00047 -0.00041 -0.00048 -0.00033 -0.00027 -0.00034 0.00023 0.00025 0.00003 0.00006 0.00043 0.00024 0.00025 0.00006 -0.00055 -0.00092 -0.00033 -0.00070 0.00021 -0.00008 0.00031 0.00001 0.00003 0.00019 -0.00008 0.00008 -0.00039 -0.00004 -0.00017 0.00018 0.00018 0.00043 -0.00006 0.00018 0.00007 0.00011 -0.00032 -0.00027 0.00039 0.00044 0.00073 0.00079 0.00051 0.00037 0.00031 0.00013 0.00000 -0.00007 -0.00017 -0.00026 -0.00021 -0.00031 0.00004 0.00025 0.00009 0.00030 -0.00012 -0.00003 -0.00037 -0.00028 0.00031 0.00019 0.00021 0.00009 0.00007 0.00009 -0.00009 -0.00007 -0.00008 0.00005 -0.00013 0.00000 -0.00102 -0.00097 -0.00112 -0.00091 -0.00085 -0.00100 0.00001 -0.00012 -0.00001 -0.00014 0.00015 0.00041 -0.00005 0.00021 -0.00011 -0.00003 0.00001 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00004 -0.00008 0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00009 -0.00005 0.00003 -0.00002 0.00004 0.00000 0.00005 0.00004 0.00003 0.00006 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00027 -0.00001 0.00004 -0.00001 0.00015 0.00004 0.00001 -0.00014 0.00005 -0.00014 0.00001 -0.00001 -0.00006 0.00018 0.00002 -0.00005 0.00001 0.00004 0.00004 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00007 -0.00005 0.00000 -0.00006 0.00010 -0.00004 0.00004 0.00000 -0.00004 0.00001 0.00005 -0.00006 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00012 -0.00013 0.00004 -0.00018 0.00015 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00007 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00007 0.00001 0.00000 0.00000 0.00004 -0.00012 0.00092 0.00075 0.00079 -0.00043 -0.00059 -0.00056 -0.00157 -0.00149 -0.00037 -0.00029 0.00138 0.00118 0.00022 0.00002 -0.00002 0.00004 -0.00016 -0.00050 -0.00030 -0.00017 -0.00027 -0.00039 -0.00026 -0.00036 -0.00022 -0.00009 -0.00019 0.00022 0.00027 0.00000 0.00005 0.00038 0.00030 0.00031 0.00024 -0.00077 -0.00112 -0.00069 -0.00103 0.00002 -0.00018 0.00020 0.00001 0.00014 0.00027 -0.00008 0.00005 -0.00024 -0.00001 -0.00016 0.00007 0.00030 0.00027 0.00021 0.00018 0.00009 0.00006 -0.00016 -0.00019 0.00063 0.00088 0.00096 0.00120 0.00149 0.00126 0.00121 0.00114 0.00090 0.00085 -0.00013 -0.00018 -0.00036 -0.00041 0.00002 0.00028 0.00025 0.00051 -0.00035 -0.00030 -0.00032 -0.00027 0.00031 0.00025 0.00026 0.00020 0.00005 0.00010 -0.00007 -0.00003 -0.00012 -0.00001 -0.00009 0.00002 -0.00088 -0.00083 -0.00097 -0.00083 -0.00078 -0.00092 0.00005 -0.00006 0.00000 -0.00010 0.00004 0.00040 -0.00022 0.00015 2.86371 2.85162 2.77656 2.68616 2.68214 2.55390 2.61599 2.87792 2.82977 2.07472 2.08152 2.09375 2.75160 2.66239 2.07146 2.07524 2.70246 2.66506 2.75635 2.63381 2.66927 2.73002 2.87684 2.75531 2.71734 2.69509 2.06694 2.74292 2.67134 2.06803 2.66854 2.07057 2.08433 2.09420 2.08190 2.86530 2.68682 2.07083 2.63177 2.06615 2.06960 2.07059 2.09105 2.07916 2.09135 2.23172 2.11862 1.89999 2.05693 2.02430 1.96798 2.09864 2.02646 2.07343 1.99496 1.90102 1.89585 1.91506 1.88567 1.86697 1.87703 2.27925 2.12630 2.00750 1.99970 2.08722 2.08139 2.01970 1.90635 2.24670 2.13011 1.87562 2.10760 2.29997 1.86518 2.09034 2.32762 2.03810 2.15695 2.08711 2.11948 2.13393 2.02978 2.08593 2.10049 2.09675 2.08481 2.07500 2.12329 2.04618 2.12302 2.11319 2.07375 2.10772 2.10172 1.92878 1.97006 1.95138 1.86603 1.85611 1.88586 2.14296 2.02642 2.11380 2.12132 2.07852 2.08324 2.09607 2.11217 2.07475 2.10461 2.09227 2.08628 2.16559 2.00892 2.10867 1.94945 1.89382 1.94994 1.89796 1.87439 1.89709 -1.94634 0.20234 2.22997 1.49929 -2.63521 -0.60759 -2.83471 0.34447 0.03342 -3.07058 2.86512 -0.26916 -0.02406 3.12485 -0.00021 3.13844 0.00667 -3.13072 -1.58772 2.55439 0.52480 -2.79287 1.34924 -0.68035 0.78409 -1.35698 2.89661 -2.64895 0.01937 0.04576 2.71408 -0.03010 3.11408 3.07789 -0.06111 -3.08452 0.10605 0.09927 -2.99335 0.00485 -3.12850 3.13971 0.00636 3.12270 -0.06104 -0.01074 3.08871 0.01555 -3.13588 -3.12902 0.00273 -0.01514 3.13381 3.12976 -0.00448 0.00230 -3.14013 -3.12844 0.01231 -0.06708 3.07378 3.02760 -0.11472 2.51505 -1.67948 0.45117 -0.57626 1.51240 -2.64014 -0.00436 -3.13219 3.13792 0.01009 3.13797 -0.02512 -0.00432 3.11578 0.04597 -3.10979 -3.10296 0.02447 -0.00822 3.13646 -3.13573 0.00896 0.00682 3.13334 -3.09288 0.03363 -0.00611 -3.13929 3.13631 0.00313 -2.09301 -0.00103 2.09017 1.04569 3.13767 -1.05432 0.00150 3.13471 -3.12497 0.00823 -0.00428 3.13289 -3.12484 0.01233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.009186 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.870954e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 19 20 20 21 22 23 23 23 4 7 5 6 8 18 22 5 7 24 25 26 9 11 27 28 10 15 10 13 16 12 17 14 20 14 29 18 19 30 21 31 32 33 34 23 21 36 22 35 37 38 39 40 41 1.5155 1.509 1.4693 1.4214 1.4193 1.3515 1.3843 1.5229 1.4975 1.0979 1.1015 1.108 1.4561 1.4089 1.0962 1.0982 1.4301 1.4103 1.4586 1.3938 1.4125 1.4446 1.5224 1.458 1.438 1.4262 1.0938 1.4515 1.4136 1.0943 1.4121 1.0957 1.103 1.1082 1.1017 1.5163 1.4218 1.0958 1.3927 1.0934 1.0952 1.0957 1.1065 1.1002 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 18 1 1 5 5 7 2 2 2 4 4 25 2 2 9 1 1 4 4 27 2 2 10 6 6 10 8 8 9 6 6 12 11 11 14 9 9 14 12 12 13 8 8 19 10 10 21 11 11 11 32 32 33 3 3 14 15 15 21 12 12 22 16 16 19 3 3 20 18 18 18 39 39 40 2 2 2 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 6 8 8 22 5 24 7 24 24 4 25 26 25 26 26 9 11 11 27 28 27 28 28 10 15 15 10 13 13 9 16 16 12 17 17 14 20 20 14 29 29 13 18 18 19 30 30 21 31 31 32 33 34 33 34 34 14 23 23 21 36 36 22 35 35 19 37 37 20 38 38 39 40 41 40 41 41 127.853 121.3888 108.8589 117.8539 115.9751 112.7549 120.2429 116.1154 118.796 114.3103 108.9196 108.6246 109.7283 108.0308 106.9683 107.5485 130.5912 121.826 115.0193 114.5766 119.5886 119.2537 115.7207 109.2269 128.725 122.0467 107.4635 120.7584 131.7779 106.8666 119.7666 133.3645 116.7709 123.5866 119.5828 121.4404 122.2597 116.2998 119.5123 120.349 120.1374 119.4502 118.8857 121.6593 117.2372 121.6423 121.0753 118.8175 120.7645 120.4181 110.5041 112.8836 111.804 106.9261 106.339 108.0509 122.7849 116.1038 121.111 121.543 119.0909 119.3605 120.0955 121.0144 118.8786 120.5861 119.8775 119.5347 124.0769 115.104 120.8186 111.6915 108.5071 111.7232 108.7453 107.3927 108.7022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 5 5 8 8 5 5 6 6 22 22 18 18 1 1 1 7 7 7 24 24 24 5 5 24 24 2 2 11 11 2 2 9 9 2 2 15 15 2 2 10 10 6 6 13 13 6 6 10 10 8 8 9 9 6 6 17 17 6 6 6 12 12 12 11 11 20 20 11 11 14 14 9 9 29 29 12 12 13 13 8 8 30 30 10 10 31 31 3 3 3 14 14 14 15 15 36 36 12 12 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 8 8 8 8 18 18 22 22 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 10 10 10 10 13 13 13 13 16 16 16 16 12 12 12 12 17 17 17 17 17 17 14 14 14 14 20 20 20 20 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 21 21 21 21 22 22 22 4 25 26 4 25 26 9 11 9 11 10 15 10 15 14 23 20 38 2 25 26 2 25 26 2 25 26 27 28 27 28 10 13 10 13 12 17 12 17 9 16 9 16 19 30 19 30 8 16 8 16 14 29 14 29 21 31 21 31 14 20 14 20 32 33 34 32 33 34 13 18 13 18 22 35 22 35 12 18 12 18 3 23 3 23 21 36 21 36 19 37 19 37 39 40 41 39 40 41 16 37 16 37 3 38 3 -111.5697 11.5503 127.7227 85.9276 -150.9523 -34.7799 -162.3273 19.8224 1.9358 -175.9145 164.08 -15.4892 -1.3912 179.0396 -0.0107 179.8171 0.3915 -179.3484 -90.9527 146.3655 30.0838 -159.9973 77.321 -38.9607 44.9374 -77.7443 165.974 -151.7859 1.0947 2.622 155.5026 -1.7463 178.406 176.3325 -3.5151 -176.6856 6.1403 5.7269 -171.4473 0.2771 -179.2396 179.8805 0.3638 178.9091 -3.5128 -0.611 176.9671 0.905 -179.6721 -179.2706 0.1524 -0.8849 179.5381 179.31 -0.267 0.1266 -179.9198 -179.2373 0.7164 -3.8797 176.0647 173.4134 -6.6422 144.0163 -96.299 25.7809 -33.0825 86.6022 -151.3179 -0.2426 -179.4508 179.8098 0.6017 179.7911 -1.4549 -0.2618 178.4921 2.6538 -178.1608 -177.7683 1.4171 -0.4887 179.6919 -179.6787 0.5019 0.3877 179.5213 -177.2051 1.9286 -0.3437 -179.8676 179.7025 0.1786 -119.87 -0.0112 119.8137 59.961 179.8197 -60.3554 0.0836 179.6091 -179.0478 0.4777 -0.2472 179.4786 -179.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 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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 1.13265 0.85900 0.97339 0.95045 0.99053 0.99793 1.35564 0.28423 0.25071 0.48156 1.15921 0.83095 0.81684 0.77498 0.94111 0.94746 1.17676 0.09387 0.08543 0.42064 1.15975 0.83032 0.88805 0.74070 1.13813 0.94099 0.85290 0.24391 -0.05490 0.27755 1.17440 0.81407 0.77041 0.49936 0.75799 0.89569 0.92361 0.03450 0.04631 0.08947 1.17429 0.81413 0.73374 0.67138 0.92004 0.82874 0.89791 0.20083 0.11588 0.10731 1.17433 0.81368 0.75476 0.39240 0.83157 0.93998 0.81604 0.04173 0.04762 0.20923 1.17433 0.81424 0.76440 0.60816 0.81644 0.82034 0.98574 0.11362 0.06746 0.21788 1.17435 0.81375 0.76168 0.33909 0.95382 0.82373 0.81130 -0.10915 0.00609 0.18600 1.17427 0.81367 0.74989 0.43687 0.94346 0.88879 0.80674 -0.12244 -0.20963 0.20725 1.17425 0.81373 0.74866 0.43522 0.89821 0.92964 0.81901 -0.09541 -0.07792 0.20192 1.17425 0.81381 0.74418 0.38381 0.90918 0.89884 0.81757 -0.08931 -0.05337 0.18001 1.17431 0.81378 0.75171 0.45924 0.91611 0.91592 0.78939 -0.12006 -0.21310 0.17178 1.17427 0.81383 0.74270 0.61529 0.92797 0.93900 0.78660 0.24165 0.22791 0.24088 1.17427 0.81371 0.74612 0.47739 0.91695 0.91362 0.80550 -0.04057 -0.19520 0.18646 1.17428 0.81406 0.74654 0.53494 0.92404 0.92875 0.80311 0.11343 0.08359 0.24667 1.17433 0.81399 0.75010 0.54598 0.93596 0.92423 0.77726 0.12859 0.10767 0.23378 1.17413 0.81422 0.72045 0.73182 0.93849 0.89131 0.92387 0.25176 0.16791 0.22163 1.17441 0.81383 0.76613 0.37387 0.89405 0.90323 0.75770 0.16323 -0.01007 0.20060 1.17439 0.81410 0.75511 0.53082 0.94163 0.90750 0.76839 0.12161 -0.00742 0.22491 1.17430 0.81397 0.74882 0.53405 0.92277 0.93368 0.79156 -0.04017 0.17171 0.25707 1.17436 0.81411 0.75158 0.52066 0.91044 0.93223 0.78516 -0.02348 0.15465 0.23787 1.17439 0.81409 0.76266 0.51188 0.95427 0.86913 0.77145 0.18414 0.14879 0.22365 1.17416 0.81425 0.72564 0.70452 0.94385 0.88707 0.91917 0.26798 0.16044 0.19306 0.51468 0.21613 0.50993 0.28850 0.50423 0.24171 0.51743 0.25329 0.51887 0.25952 0.51875 0.22127 0.51802 0.23351 0.51958 0.23870 0.51057 0.24717 0.51934 0.26367 0.51001 0.24538 0.52016 0.24305 0.51800 0.25209 0.51903 0.25118 0.51746 0.24310 0.51085 0.25901 0.50580 0.22709 0.51092 0.25917 2.3808 -2.1582 -0.7112 3.2912 -155.1206 -109.9807 -137.8168 -1.4400 -3.2939 4.9343 -20.8145 24.3253 -3.5108 -1.4400 -3.2939 4.9343 84.7225 -3.7191 16.9110 8.6020 16.9414 -37.5554 -1.3262 -7.4565 13.4327 -1.4500 -7589.3086 -2929.2016 -470.3828 221.0945 -36.5812 -52.9979 -8.8508 58.7200 -33.2086 -1457.9733 -1282.1376 -619.0035 49.6902 40.7353 -44.7276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:17,23,21,19,16,15,20,22,13,5,7,11,18,4,12,10,14,9,8,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:41ONN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s1s4;s2;s6;s8s9;s6;s11;s9;s12s13;s8;s10;s11;s3s14;s15;s12;s16s19;s3s20;s18;s4;s5;s5;s7;s7;s13;s15;s16;s17;s17;s17;s20;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.391531 0.000000 9.722128 6.544800 0.000000 1.515468 2.514065 8.454521 0.000000 2.576371 1.469285 7.520894 1.522942 0.000000 4.708811 1.421432 5.124315 3.625354 2.596616 0.000000 1.509027 3.876602 9.817226 1.497464 2.618974 5.040134 0.000000 3.662902 1.419317 7.138964 3.345953 2.519041 2.310664 4.571448 0.000000 5.576547 2.321350 4.897079 4.757425 3.737842 1.456064 6.179199 2.320130 0.000000 5.048451 2.323018 6.299755 4.618726 3.702118 2.349950 5.936313 1.430081 1.458580 0.000000 5.480344 2.571309 4.335617 4.146480 3.263631 1.408918 5.484048 3.692989 2.503762 3.694013 0.000000 6.881940 3.809908 2.891018 5.577873 4.666171 2.430126 6.927608 4.681985 2.830756 4.263037 1.444618 0.000000 6.925390 3.641870 3.757459 6.017452 4.997295 2.477595 7.458968 3.694553 1.393769 2.603631 2.912771 2.490880 0.000000 7.514197 4.236052 2.461216 6.383197 5.389227 2.841051 7.804328 4.694042 2.436159 3.851797 2.531818 1.458028 1.426156 0.000000 3.280109 2.551044 8.535641 3.570670 3.086987 3.688200 4.462090 1.410301 3.671892 2.484834 5.035233 6.085475 5.004483 6.082655 0.000000 5.918977 3.652270 7.100524 5.762969 4.938197 3.747935 6.987560 2.458882 2.636665 1.412522 5.052910 5.448462 3.357086 4.759499 2.879848 0.000000 5.257006 3.184034 5.259143 3.763715 3.218564 2.583757 4.880454 4.546947 3.918667 4.916447 1.522379 2.564376 4.429632 3.913371 5.716789 6.320103 0.000000 8.958322 5.686214 1.351468 7.810056 6.823574 4.291497 9.225957 6.081560 3.775740 5.108183 3.840671 2.505431 2.512695 1.451464 7.447205 5.806548 5.065652 0.000000 4.503329 3.776595 9.115815 4.954059 4.479784 4.677033 5.785455 2.410813 4.245263 2.816468 6.079027 6.942039 5.402371 6.665508 1.413590 2.461450 6.942793 7.913827 0.000000 7.931991 5.075292 2.452812 6.525721 5.711894 3.770543 7.774001 6.066452 4.265873 5.700847 2.524329 1.437967 3.771660 2.459973 7.457239 6.872667 2.969321 2.796386 8.363717 0.000000 5.684332 4.206229 8.492396 5.891173 5.240497 4.707508 6.914196 2.803178 3.854345 2.431492 6.092993 6.682287 4.738076 6.117686 2.474389 1.412102 7.202733 7.209714 1.421799 8.119101 0.000000 9.242466 6.258216 1.384319 7.868223 7.016197 4.880663 9.146734 7.101042 5.057062 6.514773 3.786953 2.452686 4.210187 2.784199 8.510232 7.527803 4.360559 2.343290 9.283940 1.392668 8.861270 0.000000 9.860823 6.567004 2.434907 8.852093 7.836519 5.266605 10.295982 6.665720 4.377914 5.464388 5.115712 3.907508 2.984663 2.584584 7.932245 5.806420 6.454543 1.516257 8.141517 4.311633 7.207183 3.713396 0.000000 2.188395 2.777353 8.112342 1.097882 2.235323 3.594580 2.243120 3.674272 4.733104 4.761927 3.934170 5.299654 5.883146 6.146342 4.082497 5.935973 3.471418 7.526723 5.396939 6.175170 6.193728 7.497807 8.602133 0.000000 3.439367 2.102756 7.133984 2.159895 1.101490 2.708631 3.029338 3.368046 4.034587 4.335473 2.914131 4.293354 5.115348 5.231806 4.109120 5.655288 2.555141 6.602689 5.468464 5.139871 6.117799 6.479390 7.751656 2.695905 0.000000 2.623190 2.103851 8.247327 2.142782 1.107966 3.327021 2.743890 2.654508 4.234428 3.923523 4.140016 5.469275 5.533191 6.063283 2.831162 4.980414 4.194443 7.484965 4.160031 6.549931 5.064118 7.813212 8.398756 3.100896 1.775726 0.000000 2.208591 4.756434 10.400961 2.250549 3.566812 5.818851 1.096161 5.496316 7.002414 6.825716 6.114565 7.536699 8.236839 8.495470 5.394679 7.884186 5.327200 9.888511 6.684066 8.271174 7.814207 9.651236 11.010155 2.567946 3.853618 3.821109 0.000000 2.204896 4.223000 10.164942 2.248459 2.823976 5.404101 1.098160 4.886734 6.535249 6.266556 5.854823 7.286971 7.819251 8.164756 4.709425 7.292746 5.262155 9.581129 6.006101 8.115010 7.171950 9.485173 10.649080 3.176479 3.079728 2.586149 1.858050 0.000000 7.675788 4.483535 4.100591 6.900525 5.891470 3.472810 8.336908 4.240048 2.163207 2.921733 4.006110 3.486354 1.093776 2.190123 5.406305 3.199767 5.521450 2.752541 5.527749 4.647886 4.608534 4.842379 2.619130 6.782849 6.099912 6.330572 9.137853 8.692830 0.000000 2.409810 2.878347 9.262393 3.045973 2.880120 4.220219 3.640172 2.192226 4.509144 3.481099 5.446799 6.649500 5.886533 6.843711 1.094340 3.973469 5.856201 8.253402 2.189241 7.949757 3.467880 9.100789 8.854860 3.719039 3.950910 2.472406 4.561419 3.849813 6.388205 0.000000 6.974112 4.509055 6.806997 6.736971 5.868470 4.315371 8.013547 3.458804 2.976896 2.186109 5.479626 5.597015 3.229995 4.649687 3.975515 1.095691 6.866172 5.466090 3.455673 6.964474 2.182043 7.425575 5.198733 6.832979 6.491978 5.965644 8.895330 8.329325 2.721820 5.069031 0.000000 6.069708 4.149810 5.017571 4.580790 4.246809 3.410749 5.652601 5.461303 4.598219 5.708662 2.170365 2.710165 4.874715 4.117544 6.654774 7.080510 1.102964 5.056199 7.845822 2.652883 8.034059 3.967144 6.508571 4.087336 3.611964 5.259388 5.938318 6.118835 5.937592 6.810702 7.536822 0.000000 5.587574 3.654399 5.623706 4.099845 3.394055 3.186007 4.990547 5.037255 4.521100 5.481057 2.204039 3.094963 5.023928 4.455523 6.142747 6.882155 1.108186 5.533426 7.402797 3.286530 7.723365 4.637640 6.943515 4.045858 2.450163 4.191942 5.472528 5.155175 6.109813 6.207983 7.448467 1.776602 0.000000 4.321619 2.889692 6.214529 2.821907 2.650850 2.758850 3.916720 4.265737 4.168670 4.899809 2.185712 3.445889 4.932981 4.663841 5.264030 6.293530 1.101705 5.912154 6.565814 3.996460 7.005073 5.374423 7.227544 2.432042 2.165395 3.708064 4.290659 4.429515 5.999439 5.245003 6.968554 1.764644 1.788420 0.000000 7.855530 5.317197 3.420068 6.379951 5.686709 4.175577 7.500187 6.476684 4.958884 6.331091 2.787101 2.209835 4.687130 3.470411 7.817778 7.595479 2.629283 3.887361 8.851795 1.093362 8.762060 2.146100 5.401183 6.013062 4.971266 6.559386 7.902312 7.821567 5.633149 8.175040 7.800961 2.089049 2.771130 3.661283 0.000000 4.761579 4.699233 10.211565 5.497227 5.193549 5.708591 6.104180 3.407106 5.339032 3.912138 7.099060 8.013508 6.494148 7.761209 2.169189 3.446919 7.872393 9.006132 1.095833 9.428104 2.179495 10.370639 9.201600 6.003229 6.219800 4.743013 6.958490 6.272465 6.584390 2.511524 4.351471 8.788732 8.300702 7.413927 9.881773 0.000000 6.620182 5.300633 9.216777 6.933998 6.320462 5.750923 7.902545 3.898197 4.788099 3.427206 7.118495 7.613807 5.506104 6.921304 3.457095 2.175828 8.271294 7.897272 2.180849 9.042671 1.095180 9.697130 7.709685 7.230601 7.202530 6.092889 8.787699 8.144044 5.192624 4.361093 2.512423 9.081793 8.796841 8.088963 9.738379 2.498972 0.000000 10.087862 7.219815 2.098566 8.667349 7.869037 5.875519 9.881830 8.132616 6.137287 7.595805 4.688228 3.454079 5.304527 3.878915 9.537844 8.622814 5.013480 3.307072 10.350777 2.168795 9.952665 1.095712 4.533444 8.267690 7.244940 8.681052 10.321510 10.207012 5.909482 10.085120 8.515444 4.463797 5.181442 6.037269 2.482150 11.433627 10.792588 0.000000 9.865546 6.522936 3.181632 8.930714 7.793644 5.316734 10.338639 6.487595 4.301124 5.235417 5.354497 4.281325 2.981100 2.911871 7.686002 5.440510 6.766601 2.182596 7.795871 4.844564 6.803904 4.376237 1.106540 8.811793 7.741716 8.220721 11.134724 10.600712 2.438235 8.645328 4.775639 6.980609 7.155639 7.526917 5.919454 8.830647 7.244980 5.223014 0.000000 10.887402 7.594260 2.466029 9.829486 8.822237 6.257981 11.266594 7.750503 5.450490 6.563350 5.960271 4.642706 4.060188 3.473703 9.027953 6.889596 7.200925 2.137438 9.238558 4.748316 8.284470 3.849686 1.100239 9.545088 8.666954 9.406430 11.952386 11.617587 3.713500 9.941642 6.241116 7.138187 7.645709 8.036980 5.797535 10.295592 8.751356 4.448288 1.793725 0.000000 9.729149 6.564848 3.181741 8.817410 7.921220 5.341889 10.295372 6.522047 4.318678 5.256159 5.351472 4.280756 2.980338 2.915047 7.723389 5.453334 6.722282 2.183100 7.828819 4.845106 6.826111 4.378096 1.106682 8.499546 7.970632 8.509661 10.981482 10.734186 2.413754 8.678616 4.771335 6.769507 7.351503 7.371224 5.925967 8.863552 7.261369 5.228239 1.783615 1.793357 0.000000 0.4286601 0.1770169 0.1268869 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= 257 257 257 258 258 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13252 LenP2D= 42256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -956.033430387074 -956.110663870705 -0.077233483631 -956.258217862632 -0.147553991927 -955.784806126173 0.473411736458 -956.296183768226 -0.511377642052 -956.343068261882 -0.046884493657 -956.344105165223 -0.001036903340 -956.344133623446 -0.000028458223 -956.344142946181 -0.000009322736 -956.344056274200 0.000086671981 -956.344056440460 -0.000000166260 -956.344056702813 -0.000000262353 -956.344056850348 -0.000000147535 -956.344056871947 -0.000000021599 -956.344056872683 -0.000000000736 -956.344056872745 -0.000000000062 -956.344056872752 -0.000000000007 -956.344056873 17 9.523704209356e+02 -5.846714799417e+03 2.126509903794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.36675960e-01 -8.49109633e-01 -2.79819107e-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 8 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 0.033782104 0.018051625 0.008158607 -0.003102594 0.002729107 0.015157803 -0.012749053 -0.008026605 0.000190189 -0.010367801 -0.002408319 -0.004455075 -0.000716684 -0.006189425 -0.020508952 0.012566926 0.019910368 -0.003667726 -0.006635332 -0.009272018 0.004842990 -0.015311475 -0.006089711 -0.006138036 0.023108336 -0.008630091 -0.005705396 -0.003548667 -0.017969369 -0.003865865 -0.007089976 -0.003712262 -0.000575778 0.005933264 -0.011980189 -0.002385603 -0.016674537 0.004796637 0.003455227 -0.008274606 0.014482173 0.005407034 0.003187667 -0.008558276 -0.001865212 -0.002536569 0.008010945 0.002592654 0.002555936 -0.011637499 -0.009511592 0.005886776 0.000465955 -0.001095700 0.011833472 0.001936887 -0.000536617 0.010186492 -0.005085744 -0.003371891 -0.000600511 0.012023580 0.002627629 -0.012545170 0.006106246 0.003592438 -0.008561620 0.009702206 0.003741029 -0.003034628 -0.001710765 0.000409646 0.012349040 0.012190735 0.007204868 -0.006701688 -0.001369881 0.005876951 -0.004202104 -0.002731068 0.005311757 -0.002087982 -0.004019658 -0.008034781 -0.000960906 0.002914790 0.001051962 0.004461847 -0.002772997 -0.001218487 -0.003282785 0.004084960 0.001580050 -0.001906471 -0.001172601 -0.000546797 -0.008447610 -0.000829986 0.000409785 -0.000450832 -0.005259296 0.002905133 -0.001305410 -0.004252032 -0.000407241 0.003387543 0.001048737 -0.000055411 0.001507913 0.004565928 0.000886286 0.001112537 -0.001327050 -0.000440145 0.003369557 0.004193603 -0.002584667 0.001538998 -0.005101223 -0.001494717 0.004326600 0.002891583 0.003063651 0.033782104 0.007902164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.362148139648 -956.362257500365 -0.000109360717 -956.362256518826 0.000000981539 -956.362284865277 -0.000028346451 -956.362284542902 0.000000322375 -956.362285162443 -0.000000619542 -956.362285285414 -0.000000122971 -956.362285293684 -0.000000008269 -956.362285294756 -0.000000001072 -956.362285294847 -0.000000000091 -956.362285294802 0.000000000045 -956.362285295 11 9.516187391281e+02 -5.805264367493e+03 2.106316855262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791492 -14.052130 -13.982728 -9.977040 -9.969069 -9.963266 -9.953575 -9.944536 -9.940283 -9.925729 -9.923580 -9.921952 -9.918146 -9.915552 -9.912143 -9.909928 -9.909115 -9.908094 -9.907071 -9.904192 -9.903047 -9.902588 -9.883895 -0.980434 -0.909945 -0.853015 -0.785203 -0.776693 -0.737457 -0.721469 -0.698410 -0.693165 -0.667113 -0.663656 -0.634758 -0.626162 -0.616693 -0.587370 -0.569520 -0.565409 -0.542580 -0.526812 -0.511692 -0.489700 -0.484806 -0.462404 -0.455320 -0.448302 -0.439764 -0.426365 -0.411808 -0.403256 -0.397614 -0.396323 -0.385979 -0.381857 -0.380166 -0.377571 -0.373399 -0.373227 -0.366686 -0.355101 -0.345803 -0.340440 -0.336732 -0.330556 -0.321756 -0.316563 -0.306052 -0.302585 -0.296877 -0.293862 -0.280608 -0.258462 -0.238776 -0.233410 -0.220174 -0.198259 -0.191630 -0.176402 -0.082565 -0.052000 -0.025099 -0.019755 -0.001380 0.010320 0.015038 0.050472 0.063072 0.071448 0.083602 0.087522 0.096058 0.099020 0.108697 0.112275 0.113765 0.118761 0.127901 0.129993 0.133630 0.136633 0.140499 0.146251 0.153221 0.158184 0.159710 0.165476 0.170514 0.177845 0.185673 0.186894 0.191556 0.192864 0.211398 0.214725 0.219757 0.228693 0.229759 0.234022 0.241564 0.250511 0.258497 0.262229 0.263708 0.270738 0.274940 0.281458 0.284314 0.289877 0.292478 0.297263 0.299566 0.305320 0.308139 0.314823 0.317289 0.320171 0.331341 0.338469 0.342326 0.346775 0.352708 0.356710 0.358672 0.363181 0.365150 0.367843 0.377278 0.379495 0.381343 0.388983 0.394972 0.401797 0.403097 0.412044 0.412416 0.413861 0.420157 0.425506 0.429264 0.441162 0.444485 0.451701 0.456785 0.462185 0.466268 0.491681 0.503763 0.504516 0.516115 0.524234 0.533981 0.544328 0.554993 0.571413 0.578962 0.585574 0.598173 0.604584 0.607578 0.615119 0.630871 0.636466 0.651299 0.667788 0.680006 0.690789 0.696987 0.712005 0.722633 0.725656 0.783107 0.791040 0.821563 0.830242 0.835261 0.845515 0.857342 0.865038 0.882786 0.887665 0.919715 0.922845 0.933443 0.948777 0.958239 0.979881 0.984889 0.990096 1.002213 1.036684 1.051766 1.055792 1.073095 1.081841 1.083632 1.091201 1.110000 1.124709 1.132762 1.146570 1.148592 1.153947 1.174605 1.182411 1.194101 1.202082 1.217702 1.240399 1.259267 1.263916 1.299405 1.324040 1.325971 1.363306 1.366983 1.396255 1.435920 1.477221 1.482927 1.585495 1.617762 22.283415 22.392882 22.449176 22.503088 22.543121 22.563371 22.580702 22.587668 22.609228 22.622690 22.632503 22.644825 22.672282 22.686526 22.695498 22.721243 22.755888 22.782132 22.810838 22.836377 31.550648 31.558148 41.464047 29.118360 22.045503 22.046019 15.957335 15.957464 15.956851 15.953325 15.952668 15.955121 15.954733 15.954021 15.955092 15.951283 15.952635 15.951378 15.952600 15.954907 15.955404 15.956072 15.954145 15.953291 15.956027 15.955169 2.301884 1.795169 1.805780 1.596955 1.525492 1.526940 1.581249 1.619286 1.668812 1.621574 1.705385 1.745253 1.553595 1.682374 1.493362 1.561248 1.547234 1.498229 1.559838 1.461418 1.364995 1.373814 1.307491 1.193069 1.379901 1.379961 1.366226 1.465234 1.316724 1.115236 1.359845 1.308237 1.296733 1.103026 0.981427 1.355646 1.334556 1.405930 1.216980 1.584872 1.453535 1.316011 1.036758 1.352770 1.483491 1.175107 1.405099 1.722197 1.535562 1.384973 1.203731 1.217852 2.216821 1.266575 1.319562 1.899631 1.459311 1.418512 1.596718 1.545008 1.526609 1.563412 2.065781 1.955733 1.768483 1.339693 1.323521 1.135706 1.172909 1.275345 1.291390 1.532456 1.292366 1.661966 1.312680 1.161074 1.177344 1.260726 1.497294 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257 258 259 260 261 262 263 264 265 266 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13275 0.85894 0.97840 0.96478 0.97704 1.03341 1.29208 0.28637 0.31879 0.44816 1.15912 0.83105 0.81204 0.75078 0.95673 0.97577 1.16099 0.07988 0.11184 0.40078 1.15978 0.83029 0.88952 0.74985 1.13598 0.94887 0.83458 0.24342 -0.05456 0.28800 1.17445 0.81406 0.76838 0.50189 0.77533 0.85202 0.93046 0.00609 0.05985 0.13454 1.17426 0.81418 0.73390 0.67664 0.92216 0.84605 0.89397 0.15659 0.13029 0.14044 1.17435 0.81373 0.75571 0.39484 0.82226 0.94146 0.81772 0.02947 0.02269 0.21210 1.17439 0.81425 0.76288 0.61296 0.85931 0.80232 0.93666 0.10910 0.10929 0.18026 1.17434 0.81376 0.76067 0.35377 0.95389 0.82094 0.81478 -0.11175 0.00173 0.21406 1.17428 0.81370 0.74809 0.45771 0.93870 0.88811 0.80313 -0.11835 -0.18448 0.21601 1.17426 0.81376 0.74643 0.45214 0.89657 0.92574 0.81649 -0.11491 -0.08797 0.22000 1.17430 0.81386 0.74099 0.42030 0.90306 0.88721 0.81123 -0.09101 -0.09529 0.22935 1.17436 0.81381 0.75116 0.47710 0.91675 0.91082 0.77218 -0.15480 -0.23677 0.21313 1.17430 0.81385 0.74284 0.62889 0.92214 0.94193 0.76898 0.23650 0.21037 0.24693 1.17430 0.81375 0.74492 0.49377 0.91654 0.90666 0.79567 -0.06069 -0.19788 0.21440 1.17431 0.81405 0.74602 0.56080 0.91828 0.93592 0.78436 0.11888 0.05863 0.25093 1.17437 0.81402 0.74952 0.55973 0.93085 0.92074 0.76410 0.12277 0.10946 0.23983 1.17417 0.81425 0.71926 0.74729 0.93777 0.87463 0.92311 0.26325 0.16247 0.23785 1.17445 0.81385 0.76442 0.39897 0.89075 0.90421 0.74167 0.16085 -0.02756 0.21761 1.17442 0.81411 0.75426 0.55102 0.93728 0.90656 0.75401 0.11647 -0.01607 0.24525 1.17433 0.81399 0.74789 0.54573 0.91887 0.93543 0.77798 -0.03168 0.17040 0.26460 1.17439 0.81414 0.75129 0.53077 0.90524 0.93003 0.77394 -0.02402 0.14425 0.25449 1.17441 0.81411 0.76358 0.50870 0.95309 0.87112 0.76136 0.18346 0.14384 0.23296 1.17419 0.81426 0.72529 0.70945 0.94412 0.87395 0.91723 0.26331 0.15777 0.19766 0.51435 0.22706 0.51306 0.22783 0.50882 0.24087 0.51267 0.25757 0.51299 0.26920 0.51657 0.22910 0.50998 0.20771 0.51611 0.24882 0.51044 0.24637 0.50767 0.25552 0.51576 0.24519 0.51712 0.25861 0.51570 0.25893 0.51584 0.25937 0.51758 0.24746 0.50783 0.26385 0.50698 0.22815 0.50789 0.26465 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 O 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 -0.290727 -0.238987 -0.025748 -0.017077 -0.488479 0.015678 -0.361414 0.203811 0.263093 0.157485 0.206006 0.362275 -0.686739 0.198548 -0.362192 -0.385393 -0.854048 -0.039234 -0.237317 -0.317546 -0.254525 -0.406634 -0.777225 0.258585 0.259114 0.250310 0.229767 0.217817 0.254334 0.282302 0.235063 0.243189 0.236817 0.239055 0.224269 0.225370 0.224791 0.234956 0.228324 0.264868 0.227456 0.00000 1.23788279e+00 -1.23819591e+00 -5.09371373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1464 -3.1472 -1.2947 4.6347 -154.2120 -107.4682 -138.7632 -5.4019 -6.3600 4.7555 -20.7309 26.0129 -5.2820 -5.4019 -6.3600 4.7555 120.4932 -10.8645 -7.5675 24.4502 -16.8883 -27.0770 4.5198 -6.9072 2.3545 8.2465 -8362.4154 -2988.7123 -245.9063 318.0355 -218.6506 70.8163 -68.7747 -118.6145 -97.7802 -1491.5092 -1360.2106 -607.2792 46.8177 -23.0466 19.8602 0 -956.3622853 9.825E-9 1.773E-5 -15.4129026,19.3399685,-3.927066,-4.016175,-4.728528,3.5355878 C01 [X(C20H18N2O1)] 1.2378828 -1.2381959 -0.5093714 @ -0.000030155 -0.000014322 -0.000005296 -0.000006920 -0.000016074 0.000020797 -0.000007349 -0.000009257 0.000014386 0.000047737 0.000020816 -0.000004787 0.000033914 -0.000022549 0.000012407 -0.000050174 -0.000039465 0.000002566 -0.000008687 0.000012990 0.000011863 0.000015708 0.000023264 -0.000038183 -0.000014158 0.000024703 -0.000007846 0.000022286 -0.000003696 0.000001620 0.000074825 0.000022654 0.000017063 -0.000041692 -0.000023956 -0.000010787 0.000032228 0.000005555 0.000001373 -0.000012206 -0.000022746 -0.000003474 -0.000019700 -0.000012206 -0.000005055 -0.000031550 -0.000010947 0.000004217 0.000010931 0.000017337 -0.000014761 -0.000021540 0.000029941 0.000019676 0.000007641 0.000025345 -0.000001311 0.000031169 -0.000001282 0.000020512 0.000027094 0.000013800 -0.000016832 -0.000006756 -0.000000367 -0.000009812 0.000016469 -0.000013268 -0.000030646 -0.000006472 0.000006088 0.000004014 -0.000002640 -0.000004394 0.000009924 -0.000009485 0.000007286 -0.000000954 0.000002021 -0.000005605 0.000005014 0.000003239 0.000002232 -0.000008940 -0.000005148 0.000003215 -0.000006766 0.000002229 -0.000014878 -0.000010149 -0.000008277 0.000005244 -0.000009550 -0.000022706 -0.000014433 0.000002498 -0.000016444 -0.000011263 0.000008112 0.000006122 0.000015038 -0.000007259 -0.000001206 -0.000011066 0.000014146 0.000003508 0.000001524 -0.000013028 -0.000000303 0.000006308 -0.000010561 0.000000397 -0.000002240 0.000022915 0.000000586 0.000004065 0.000003074 -0.000001974 0.000003650 0.000003421 -0.000012563 0.000002955 0.000016399 284.2267999999998 AuxInfo=1/0/N:17,23,21,19,16,15,20,22,13,5,7,11,18,4,12,10,14,9,8,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:41ONN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s1s4;s2;s6;s8s9;s6;s11;s9;s12s13;s8;s10;s11;s3s14;s15;s12;s16s19;s3s20;s18;s4;s5;s5;s7;s7;s13;s15;s16;s17;s17;s17;s20;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000288042 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:17,23,21,19,16,15,20,22,13,5,7,11,18,4,12,10,14,9,8,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:41ONN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s1s4;s2;s6;s8s9;s6;s11;s9;s12s13;s8;s10;s11;s3s14;s15;s12;s16s19;s3s20;s18;s4;s5;s5;s7;s7;s13;s15;s16;s17;s17;s17;s20;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20810.inp" -scrdir="/scratch/" chk=000288042-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 000288042 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000055 0.020269 0.007056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.023953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.9664843170 266 624 266 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 284.2267999999998 AuxInfo=1/0/N:17,23,21,19,16,15,20,22,13,5,7,11,18,4,12,10,14,9,8,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:41ONN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s1s4;s2;s6;s8s9;s6;s11;s9;s12s13;s8;s10;s11;s3s14;s15;s12;s16s19;s3s20;s18;s4;s5;s5;s7;s7;s13;s15;s16;s17;s17;s17;s20;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.391531 0.000000 9.722128 6.544801 0.000000 1.515467 2.514065 8.454521 0.000000 2.576371 1.469285 7.520894 1.522942 0.000000 4.708811 1.421431 5.124315 3.625354 2.596615 0.000000 1.509026 3.876602 9.817227 1.497464 2.618974 5.040133 0.000000 3.662902 1.419316 7.138965 3.345953 2.519041 2.310664 4.571448 0.000000 5.576547 2.321351 4.897079 4.757425 3.737842 1.456064 6.179199 2.320130 0.000000 5.048450 2.323018 6.299755 4.618726 3.702117 2.349950 5.936312 1.430080 1.458580 0.000000 5.480343 2.571310 4.335618 4.146480 3.263631 1.408918 5.484048 3.692990 2.503762 3.694013 0.000000 6.881940 3.809908 2.891018 5.577874 4.666171 2.430127 6.927608 4.681985 2.830757 4.263037 1.444619 0.000000 6.925390 3.641870 3.757459 6.017452 4.997295 2.477596 7.458968 3.694553 1.393769 2.603631 2.912771 2.490881 0.000000 7.514196 4.236052 2.461217 6.383197 5.389226 2.841051 7.804327 4.694042 2.436159 3.851797 2.531818 1.458027 1.426157 0.000000 3.280109 2.551043 8.535642 3.570670 3.086987 3.688199 4.462090 1.410301 3.671891 2.484833 5.035233 6.085475 5.004482 6.082655 0.000000 5.918977 3.652270 7.100524 5.762969 4.938196 3.747934 6.987559 2.458882 2.636664 1.412522 5.052910 5.448461 3.357085 4.759499 2.879847 0.000000 5.257005 3.184034 5.259143 3.763715 3.218564 2.583757 4.880453 4.546947 3.918667 4.916447 1.522379 2.564376 4.429633 3.913371 5.716789 6.320102 0.000000 8.958322 5.686214 1.351469 7.810056 6.823575 4.291498 9.225956 6.081561 3.775740 5.108183 3.840671 2.505431 2.512695 1.451465 7.447205 5.806547 5.065653 0.000000 4.503329 3.776595 9.115815 4.954059 4.479784 4.677032 5.785456 2.410813 4.245263 2.816467 6.079027 6.942040 5.402371 6.665507 1.413591 2.461450 6.942793 7.913827 0.000000 7.931991 5.075293 2.452812 6.525721 5.711894 3.770543 7.774001 6.066452 4.265873 5.700847 2.524329 1.437967 3.771661 2.459973 7.457239 6.872666 2.969321 2.796387 8.363717 0.000000 5.684332 4.206229 8.492397 5.891172 5.240497 4.707508 6.914196 2.803178 3.854345 2.431493 6.092993 6.682288 4.738076 6.117686 2.474389 1.412103 7.202733 7.209714 1.421798 8.119101 0.000000 9.242466 6.258216 1.384320 7.868223 7.016197 4.880663 9.146734 7.101042 5.057062 6.514773 3.786953 2.452685 4.210187 2.784199 8.510232 7.527803 4.360559 2.343291 9.283940 1.392667 8.861270 0.000000 9.860823 6.567004 2.434908 8.852093 7.836519 5.266606 10.295982 6.665720 4.377914 5.464389 5.115713 3.907508 2.984663 2.584584 7.932245 5.806419 6.454543 1.516257 8.141517 4.311633 7.207184 3.713396 0.000000 2.188394 2.777354 8.112342 1.097882 2.235324 3.594580 2.243120 3.674273 4.733105 4.761927 3.934170 5.299655 5.883147 6.146342 4.082498 5.935973 3.471418 7.526723 5.396939 6.175170 6.193728 7.497807 8.602133 0.000000 3.439367 2.102756 7.133984 2.159895 1.101489 2.708630 3.029338 3.368045 4.034587 4.335472 2.914130 4.293354 5.115348 5.231805 4.109120 5.655287 2.555140 6.602689 5.468465 5.139871 6.117799 6.479390 7.751656 2.695905 0.000000 2.623190 2.103850 8.247327 2.142782 1.107965 3.327020 2.743890 2.654508 4.234428 3.923523 4.140016 5.469275 5.533191 6.063283 2.831162 4.980413 4.194443 7.484965 4.160032 6.549931 5.064119 7.813212 8.398756 3.100896 1.775725 0.000000 2.208591 4.756434 10.400962 2.250550 3.566813 5.818851 1.096161 5.496315 7.002415 6.825716 6.114564 7.536699 8.236839 8.495470 5.394680 7.884186 5.327199 9.888511 6.684066 8.271174 7.814207 9.651236 11.010155 2.567946 3.853619 3.821109 0.000000 2.204896 4.223000 10.164943 2.248460 2.823976 5.404101 1.098160 4.886734 6.535249 6.266555 5.854823 7.286972 7.819251 8.164756 4.709426 7.292746 5.262155 9.581130 6.006101 8.115010 7.171950 9.485173 10.649080 3.176479 3.079728 2.586149 1.858050 0.000000 7.675788 4.483535 4.100592 6.900525 5.891470 3.472811 8.336908 4.240048 2.163207 2.921734 4.006110 3.486354 1.093777 2.190123 5.406304 3.199766 5.521450 2.752540 5.527749 4.647887 4.608535 4.842379 2.619129 6.782849 6.099912 6.330573 9.137853 8.692831 0.000000 2.409810 2.878347 9.262394 3.045973 2.880120 4.220218 3.640172 2.192226 4.509145 3.481099 5.446799 6.649501 5.886533 6.843711 1.094341 3.973470 5.856200 8.253402 2.189242 7.949757 3.467880 9.100789 8.854861 3.719039 3.950910 2.472406 4.561419 3.849812 6.388205 0.000000 6.974112 4.509055 6.806998 6.736971 5.868470 4.315371 8.013547 3.458805 2.976896 2.186109 5.479627 5.597015 3.229995 4.649687 3.975514 1.095691 6.866171 5.466090 3.455672 6.964474 2.182043 7.425575 5.198733 6.832979 6.491977 5.965644 8.895330 8.329325 2.721820 5.069031 0.000000 6.069708 4.149810 5.017571 4.580790 4.246808 3.410749 5.652600 5.461303 4.598219 5.708662 2.170364 2.710165 4.874716 4.117543 6.654773 7.080509 1.102964 5.056199 7.845821 2.652883 8.034059 3.967143 6.508571 4.087336 3.611963 5.259387 5.938318 6.118834 5.937592 6.810702 7.536822 0.000000 5.587573 3.654398 5.623706 4.099845 3.394054 3.186007 4.990546 5.037254 4.521100 5.481056 2.204039 3.094963 5.023927 4.455522 6.142747 6.882154 1.108185 5.533426 7.402797 3.286530 7.723364 4.637639 6.943515 4.045858 2.450163 4.191941 5.472528 5.155175 6.109813 6.207982 7.448467 1.776601 0.000000 4.321619 2.889692 6.214530 2.821907 2.650850 2.758850 3.916720 4.265738 4.168671 4.899809 2.185712 3.445890 4.932981 4.663841 5.264030 6.293530 1.101705 5.912155 6.565814 3.996460 7.005074 5.374423 7.227544 2.432042 2.165395 3.708063 4.290659 4.429514 5.999440 5.245002 6.968554 1.764644 1.788420 0.000000 7.855529 5.317197 3.420068 6.379951 5.686709 4.175577 7.500187 6.476684 4.958884 6.331090 2.787101 2.209835 4.687131 3.470411 7.817778 7.595478 2.629283 3.887361 8.851795 1.093361 8.762060 2.146099 5.401183 6.013062 4.971266 6.559385 7.902312 7.821567 5.633149 8.175039 7.800961 2.089049 2.771130 3.661283 0.000000 4.761580 4.699233 10.211566 5.497227 5.193550 5.708591 6.104181 3.407106 5.339033 3.912138 7.099061 8.013509 6.494148 7.761209 2.169190 3.446919 7.872393 9.006132 1.095834 9.428105 2.179494 10.370639 9.201600 6.003229 6.219801 4.743013 6.958490 6.272465 6.584390 2.511524 4.351470 8.788732 8.300702 7.413927 9.881774 0.000000 6.620182 5.300633 9.216778 6.933998 6.320462 5.750923 7.902546 3.898198 4.788099 3.427207 7.118496 7.613807 5.506103 6.921304 3.457096 2.175828 8.271294 7.897272 2.180849 9.042672 1.095180 9.697130 7.709685 7.230602 7.202530 6.092889 8.787700 8.144045 5.192625 4.361093 2.512423 9.081793 8.796841 8.088964 9.738379 2.498972 0.000000 10.087862 7.219815 2.098566 8.667349 7.869037 5.875519 9.881830 8.132616 6.137287 7.595805 4.688228 3.454079 5.304528 3.878915 9.537844 8.622813 5.013480 3.307072 10.350777 2.168795 9.952665 1.095712 4.533444 8.267690 7.244940 8.681052 10.321509 10.207012 5.909482 10.085120 8.515444 4.463797 5.181442 6.037269 2.482149 11.433627 10.792588 0.000000 9.865546 6.522936 3.181632 8.930713 7.793644 5.316734 10.338638 6.487595 4.301124 5.235417 5.354497 4.281325 2.981100 2.911871 7.686001 5.440510 6.766601 2.182596 7.795870 4.844564 6.803904 4.376238 1.106540 8.811793 7.741716 8.220721 11.134724 10.600712 2.438235 8.645328 4.775639 6.980608 7.155639 7.526917 5.919454 8.830647 7.244979 5.223014 0.000000 10.887402 7.594260 2.466029 9.829486 8.822236 6.257981 11.266593 7.750503 5.450489 6.563350 5.960271 4.642704 4.060187 3.473703 9.027953 6.889595 7.200924 2.137437 9.238557 4.748316 8.284470 3.849685 1.100239 9.545087 8.666953 9.406429 11.952386 11.617587 3.713499 9.941641 6.241116 7.138186 7.645708 8.036979 5.797534 10.295591 8.751356 4.448288 1.793725 0.000000 9.729149 6.564848 3.181741 8.817410 7.921221 5.341890 10.295372 6.522048 4.318678 5.256160 5.351473 4.280756 2.980338 2.915048 7.723389 5.453334 6.722282 2.183100 7.828819 4.845106 6.826112 4.378097 1.106681 8.499547 7.970633 8.509662 10.981483 10.734187 2.413755 8.678617 4.771335 6.769507 7.351504 7.371225 5.925967 8.863553 7.261370 5.228239 1.783615 1.793356 0.000000 C20H18N2O 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 0 284.2267999999998 AuxInfo=1/0/N:17,23,21,19,16,15,20,22,13,5,7,11,18,4,12,10,14,9,8,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:41ONN2CCC3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s2;s1s4;s2;s6;s8s9;s6;s11;s9;s12s13;s8;s10;s11;s3s14;s15;s12;s16s19;s3s20;s18;s4;s5;s5;s7;s7;s13;s15;s16;s17;s17;s17;s20;s19;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4286601 0.1770169 0.1268869 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= 15225 NPrTT= 78352 LenC2= 13252 LenP2D= 42256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -956.067973793670 -956.138580777878 -0.070606984209 -956.278990439256 -0.140409661377 -955.830178474228 0.448811965028 -956.317722346511 -0.487543872283 -956.361286164733 -0.043563818222 -956.362183861380 -0.000897696647 -956.362223663811 -0.000039802431 -956.362229181136 -0.000005517325 -956.362251032833 -0.000021851697 -956.362250848787 0.000000184046 -956.362251374643 -0.000000525856 -956.362251482697 -0.000000108053 -956.362251513305 -0.000000030609 -956.362251514867 -0.000000001562 -956.362251514928 -0.000000000061 -956.362251514913 0.000000000015 -956.362251515 17 9.516188716660e+02 -5.805264451391e+03 2.106316843893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062435. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.13D+03 1.95D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.50D+02 2.41D+00. 123 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 9.46D-01 7.86D-02. 123 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.80D-04 1.04D-03. 86 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 5.25D-08 2.41D-05. 15 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.39D-11 3.62D-07. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.74D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 595 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.673 -36.537 281.404 -6.874 -6.313 110.007 755.114 -87.282 573.044 -17.426 -21.247 181.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4564.800S 2018-04-14T23:59:34.000+02:00 -18.79148 -14.05213 -13.98274 -9.97704 -9.96907 -9.96326 -9.95358 -9.94453 -9.94029 -9.92572 -9.92358 -9.92196 -9.91814 -9.91555 -9.91214 -9.90992 -9.90912 -9.90809 -9.90707 -9.90420 -9.90305 -9.90258 -9.88390 -0.98043 -0.90995 -0.85302 -0.78520 -0.77669 -0.73745 -0.72147 -0.69841 -0.69317 -0.66712 -0.66366 -0.63476 -0.62616 -0.61669 -0.58737 -0.56952 -0.56541 -0.54258 -0.52681 -0.51169 -0.48969 -0.48481 -0.46240 -0.45532 -0.44830 -0.43976 -0.42636 -0.41181 -0.40326 -0.39761 -0.39632 -0.38598 -0.38186 -0.38017 -0.37757 -0.37340 -0.37323 -0.36669 -0.35510 -0.34580 -0.34044 -0.33673 -0.33056 -0.32176 -0.31656 -0.30605 -0.30259 -0.29688 -0.29386 -0.28061 -0.25846 -0.23878 -0.23341 -0.22017 -0.19826 -0.19163 -0.17640 -0.08256 -0.05200 -0.02510 -0.01976 -0.00138 0.01031 0.01503 0.05047 0.06308 0.07145 0.08360 0.08752 0.09606 0.09901 0.10869 0.11228 0.11376 0.11876 0.12791 0.12999 0.13363 0.13663 0.14049 0.14626 0.15321 0.15818 0.15972 0.16547 0.17051 0.17785 0.18566 0.18688 0.19155 0.19286 0.21138 0.21472 0.21973 0.22869 0.22975 0.23401 0.24152 0.25052 0.25849 0.26222 0.26368 0.27073 0.27494 0.28145 0.28431 0.28986 0.29246 0.29721 0.29955 0.30527 0.30815 0.31482 0.31727 0.32017 0.33133 0.33846 0.34231 0.34678 0.35271 0.35669 0.35867 0.36318 0.36513 0.36784 0.37728 0.37949 0.38135 0.38897 0.39499 0.40180 0.40310 0.41204 0.41239 0.41386 0.42013 0.42550 0.42926 0.44116 0.44450 0.45169 0.45678 0.46221 0.46625 0.49171 0.50376 0.50449 0.51611 0.52423 0.53398 0.54432 0.55501 0.57138 0.57896 0.58559 0.59812 0.60456 0.60757 0.61509 0.63087 0.63643 0.65132 0.66778 0.68000 0.69078 0.69700 0.71200 0.72263 0.72567 0.78316 0.79103 0.82155 0.83025 0.83525 0.84549 0.85734 0.86502 0.88276 0.88766 0.91973 0.92285 0.93344 0.94878 0.95822 0.97988 0.98486 0.99007 1.00222 1.03668 1.05176 1.05577 1.07309 1.08183 1.08361 1.09117 1.10999 1.12472 1.13274 1.14657 1.14857 1.15398 1.17459 1.18241 1.19415 1.20208 1.21770 1.24042 1.25922 1.26391 1.29937 1.32403 1.32597 1.36328 1.36697 1.39626 1.43592 1.47722 1.48292 1.58546 1.61776 22.28342 22.39288 22.44918 22.50309 22.54312 22.56337 22.58070 22.58767 22.60923 22.62269 22.63250 22.64483 22.67228 22.68653 22.69550 22.72124 22.75589 22.78213 22.81084 22.83638 31.55064 31.55815 41.46405 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 O 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 -0.290746 -0.238927 -0.025700 -0.017036 -0.488468 0.015567 -0.361504 0.204035 0.263285 0.157425 0.205938 0.362590 -0.686873 0.198411 -0.362344 -0.385366 -0.853931 -0.039341 -0.237302 -0.317573 -0.254605 -0.406745 -0.777224 0.258591 0.259158 0.250264 0.229781 0.217855 0.254351 0.282273 0.235055 0.243163 0.236801 0.239020 0.224298 0.225351 0.224829 0.234988 0.228322 0.264868 0.227463 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 C C C C C C C C C C C C C C C C C C C C -0.290746 -0.238927 -0.025700 0.241555 0.020954 0.015567 0.086132 0.204035 0.263285 0.157425 0.205938 0.362590 -0.432522 0.198411 -0.080070 -0.150310 -0.134947 -0.039341 -0.011951 -0.093275 -0.029775 -0.171758 -0.056572 0.00000 -1.35329134e+00 -1.12798145e+00 4.69712543e-01 3.78673072e+02 -3.65371749e+01 2.81403595e+02 -6.87423139e+00 -6.31309866e+00 1.10007471e+02 -8.3087 -0.6889 -0.0002 0.0005 0.0006 3.6567 31.9289 59.4384 66.5759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8792 59.4279 66.5700 71.3571 87.0333 107.0602 139.8763 159.1148 160.7198 174.1283 192.8463 208.1055 236.0246 250.9843 287.6459 319.0065 333.9452 344.0588 353.9637 377.8185 419.0122 438.2859 448.4159 491.2762 496.5521 538.3681 545.1475 551.7092 572.5386 589.7280 602.0856 617.1849 644.4024 688.8096 709.6988 725.8594 733.6797 756.2629 775.3018 792.1866 807.3485 828.3323 831.2352 855.2670 870.6522 876.2205 900.8579 903.0479 917.2150 946.0128 957.0357 966.7403 980.7417 990.2651 1020.7502 1031.1774 1033.7985 1041.7766 1047.0654 1074.0447 1086.4889 1102.3824 1115.2112 1130.9662 1135.9777 1140.7945 1173.5497 1204.1864 1231.7247 1235.5075 1247.9968 1257.4303 1289.0402 1309.3039 1322.5578 1331.6514 1339.2574 1364.3058 1387.8051 1394.2272 1395.8719 1400.2775 1407.1927 1427.9825 1433.6088 1458.4726 1462.9830 1467.4927 1472.6185 1474.3798 1479.8826 1480.5675 1482.1185 1506.8950 1567.4533 1583.0215 1597.1921 1614.8089 1636.9248 2972.5711 2977.1959 2994.0972 3052.9609 3061.3180 3065.0987 3083.6585 3098.1233 3105.3747 3118.8207 3128.3172 3130.9953 3138.0713 3153.7599 3157.0981 3164.4465 3165.9950 3172.6591 4.5810 4.6694 4.9171 3.5589 4.2365 3.4881 2.8964 1.4351 1.2709 3.1122 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