Gaussian 09 GINC-KIMIK2035 CBGUSER 000232084 EM64L-G09RevD.01 20-Dec-2017 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 328.2362999999998 0 1 AuxInfo=1/0/N:26,25,24,22,23,20,21,18,19,16,17,11,9,8,15,14,10,7,6,13,12,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:44OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s8;s9s10;s2s4;s3s5;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s1;s8;s9;s4;s5;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30159.inp" -scrdir="/scratch/" chk=000232084.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 000232084 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 16 14 14 12 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 15.9949146 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 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 0 0 2 2 0 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 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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 10 26 12 13 6 12 29 7 13 30 7 8 9 10 27 11 28 11 31 14 15 16 17 18 19 20 32 21 33 22 34 23 35 24 36 24 37 25 38 25 39 40 41 42 43 44 1.3739 1.4489 1.2116 1.2149 1.428 1.4159 1.0246 1.4407 1.4048 1.0183 1.431 1.3947 1.4 1.4085 1.0964 1.3961 1.0937 1.4002 1.084 1.5003 1.5011 1.4008 1.4007 1.4009 1.4005 1.3978 1.0913 1.3976 1.0904 1.3978 1.0913 1.3978 1.0897 1.3989 1.0894 1.3993 1.0893 1.3989 1.0893 1.3992 1.0892 1.0899 1.0897 1.0935 1.0938 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 12 7 7 13 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 2 2 4 3 3 5 12 12 16 13 13 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 1 1 1 42 42 43 1 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 12 29 29 13 30 30 7 8 8 6 9 9 10 27 27 11 28 28 8 11 11 10 31 31 4 14 14 5 15 15 16 17 17 18 19 19 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 24 37 37 25 38 38 25 39 39 21 40 40 23 41 41 42 43 44 43 44 44 117.8881 125.775 115.8795 118.2464 122.9973 115.7146 120.8174 119.0039 121.574 119.4185 120.2247 120.0358 119.7389 119.1802 121.6055 119.2144 121.0928 119.2954 119.6086 112.4061 125.5327 122.0601 118.3854 119.7637 121.8503 123.0139 124.3671 112.6027 122.4212 124.1994 113.3614 118.7649 120.6171 120.58 118.5836 120.904 120.4798 119.5531 120.0403 120.4035 119.5434 120.3522 120.0992 119.6252 119.9405 120.4302 119.6016 120.3944 119.9982 120.0659 119.8648 120.068 120.0801 119.887 120.0324 120.0595 119.877 120.0621 120.0868 119.9001 120.0126 120.173 119.9222 119.904 120.1414 119.9371 119.9207 110.3438 110.3413 101.6313 112.0447 111.0155 111.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 10 10 10 12 12 29 29 6 6 29 29 13 13 30 30 7 7 30 30 4 4 8 8 4 4 7 7 5 5 6 6 6 6 27 27 7 7 28 28 1 1 8 8 2 2 4 4 3 3 5 5 12 12 17 17 12 12 16 16 13 13 19 19 13 13 18 18 14 14 32 32 14 14 33 33 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 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 23 23 23 23 10 10 26 26 26 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 8 11 42 43 44 7 8 7 8 2 14 2 14 6 9 6 9 3 15 3 15 5 9 5 9 10 27 10 27 11 28 11 28 1 11 1 11 10 31 10 31 9 31 9 31 16 17 16 17 18 19 18 19 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 25 38 25 38 25 39 25 39 21 40 21 40 20 40 20 40 23 41 23 41 22 41 22 41 179.0387 -0.5715 62.385 -61.9745 -179.787 -164.6146 16.0884 19.0875 -160.2095 4.4397 -176.9737 -179.3415 -0.7549 -131.0335 49.2626 56.7931 -122.9109 3.3991 -178.0832 175.1858 -6.2965 5.2663 -175.0288 -175.4213 4.2836 176.4364 -3.5292 -2.8578 177.1767 176.844 -3.8051 -2.8614 176.4895 -179.6148 0.0109 0.3516 179.9773 0.0259 179.7498 -179.323 0.4009 -178.986 1.2962 1.4392 -178.2786 59.5268 -118.2446 -119.0375 63.1912 56.7245 -121.2086 -121.7626 60.3043 -178.5745 0.7957 -0.8023 178.5679 178.292 -0.8797 0.5612 -178.6105 -178.8425 0.4215 -0.9003 178.3637 178.5712 -0.5469 0.6772 -178.4408 0.4708 -179.9518 -178.8971 0.6803 0.0115 -179.7153 179.1853 -0.5414 0.4794 -179.9525 -178.781 0.7871 -0.0333 -179.7701 179.0883 -0.6485 0.0955 179.781 -179.4811 0.2045 -0.3385 179.9759 179.3878 -0.2977 0.1586 179.8221 -179.4087 0.2548 -0.3832 179.9532 179.3533 -0.3103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 264 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= 18528 NPrTT= 95866 LenC2= 15065 LenP2D= 45995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.69D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00355 0.00523 0.01045 0.01306 0.01413 0.01440 0.01457 0.01569 0.01661 0.01702 0.01785 0.01811 0.02007 0.02035 0.02040 0.02063 0.02080 0.02087 0.02088 0.02093 0.02100 0.02101 0.02104 0.02105 0.02106 0.02106 0.02107 0.02108 0.02111 0.02112 0.02114 0.02119 0.02130 0.02157 0.02203 0.02361 0.04334 0.04591 0.09935 0.10601 0.14510 0.15021 0.15723 0.15861 0.15996 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16008 0.16010 0.16023 0.16043 0.16305 0.16479 0.20780 0.21744 0.21995 0.22006 0.22009 0.22198 0.22539 0.22901 0.23146 0.23543 0.23684 0.23883 0.24583 0.24632 0.24908 0.25021 0.25233 0.25405 0.25904 0.27691 0.32019 0.32350 0.33884 0.34081 0.34392 0.34395 0.34444 0.34659 0.34672 0.34820 0.34831 0.34849 0.34869 0.34884 0.34890 0.34902 0.34961 0.35539 0.36252 0.38616 0.38713 0.39961 0.41375 0.41666 0.41699 0.41782 0.41875 0.42508 0.43021 0.43803 0.44190 0.44599 0.44867 0.45461 0.45571 0.45677 0.45813 0.45855 0.45975 0.45999 0.46129 0.46389 0.46939 0.49741 0.54886 0.82634 0.97855 RFO step: Lambda=-3.77640831D-08. 1 2 0.00116355 0.00000057 0.00000036 0.00000010 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 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 2.64996 2.76730 2.39758 2.39504 2.68653 2.64294 1.93393 2.71380 2.64905 1.93423 2.70824 2.66616 2.66074 2.67274 2.06048 2.66399 2.06453 2.67958 2.06546 2.85161 2.85187 2.68098 2.68532 2.68149 2.68510 2.66375 2.06895 2.66882 2.07370 2.66348 2.06900 2.66926 2.07421 2.67466 2.06995 2.67213 2.06996 2.67475 2.06993 2.67201 2.06995 2.07032 2.07026 2.09286 2.09279 2.07823 2.05113 2.23933 2.00162 2.04082 2.18841 2.04006 2.04693 2.04266 2.14689 2.09315 2.07150 2.12646 2.08494 2.08561 2.10484 2.09272 2.11128 2.07627 2.09562 2.00080 2.17095 2.11138 2.07787 2.08291 2.12233 2.15084 2.12483 2.00727 2.13890 2.12853 2.01549 2.04377 2.15944 2.07962 2.04166 2.16231 2.07893 2.10289 2.06090 2.11936 2.09956 2.11436 2.06808 2.10342 2.05977 2.11996 2.10002 2.11494 2.06720 2.09650 2.09172 2.09496 2.09725 2.09005 2.09580 2.09635 2.09208 2.09475 2.09708 2.09059 2.09545 2.09029 2.09765 2.09517 2.09035 2.09782 2.09496 1.94348 1.94330 1.83377 1.91296 1.91448 1.91437 3.12704 -0.00408 1.07439 -1.06629 -3.13743 -2.91965 0.25549 0.28152 -2.82652 0.12558 -3.03967 -3.07673 0.04120 -2.42830 0.73889 0.85117 -2.26482 0.14515 -3.02061 -3.13481 -0.01738 0.12812 -3.03845 -3.04593 0.07068 3.05457 -0.08268 -0.05254 3.09340 3.07955 -0.06895 -0.03625 3.09844 -3.13152 0.00000 0.00576 3.13728 -0.01573 3.13926 3.13285 0.00466 -3.11834 0.00954 0.03435 -3.12096 0.36305 -2.74939 -2.75527 0.41548 0.34911 -2.76626 -2.76847 0.39935 -3.13743 -0.00480 -0.02360 3.10903 3.13154 0.04294 0.01967 -3.06893 -3.13862 -0.00663 -0.02194 3.11005 3.13279 0.04070 0.01795 -3.07414 0.00945 -3.13554 -3.12287 0.01532 -0.00161 -3.12953 3.08837 -0.03955 0.00935 -3.13601 -3.12230 0.01552 -0.00141 -3.13064 3.09202 -0.03721 0.00887 3.13764 -3.12932 -0.00055 -0.01276 -3.14155 3.11512 -0.01367 0.00745 3.13717 -3.13037 -0.00065 -0.01140 -3.14114 3.11780 -0.01193 0.00000 0.00000 0.00001 -0.00006 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00002 0.00005 -0.00002 0.00001 -0.00004 -0.00007 0.00000 -0.00003 -0.00097 -0.00103 -0.00087 -0.00093 -0.00005 0.00020 0.00002 0.00026 0.00005 -0.00009 0.00010 -0.00004 -0.00003 -0.00004 -0.00008 -0.00009 0.00022 0.00006 -0.00001 -0.00017 -0.00020 -0.00009 0.00005 0.00016 -0.00004 -0.00009 0.00010 0.00005 0.00000 0.00009 0.00002 0.00011 -0.00002 -0.00007 0.00014 0.00010 -0.00005 0.00012 -0.00016 0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00006 0.00007 -0.00003 -0.00002 0.00002 -0.00008 0.00007 -0.00003 0.00002 0.00012 -0.00016 -0.00006 -0.00001 0.00000 0.00000 -0.00010 0.00001 -0.00004 -0.00001 -0.00004 0.00012 0.00000 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00008 -0.00006 -0.00004 0.00004 -0.00005 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00008 0.00009 0.00001 0.00013 -0.00016 0.00003 0.00000 -0.00003 0.00006 -0.00008 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00008 0.00010 -0.00018 -0.00020 0.00028 -0.00007 0.00011 -0.00018 0.00006 0.00006 -0.00014 0.00008 0.00003 0.00020 -0.00022 -0.00004 0.00010 -0.00006 -0.00004 -0.00016 0.00019 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00011 0.00014 -0.00016 -0.00014 -0.00015 0.00063 0.00065 0.00078 0.00080 -0.00035 -0.00034 -0.00051 -0.00050 -0.00070 -0.00059 -0.00056 -0.00046 0.00033 0.00025 0.00021 0.00014 0.00012 0.00001 0.00010 0.00000 -0.00001 0.00005 0.00000 0.00007 -0.00011 -0.00004 0.00000 0.00007 0.00004 0.00000 -0.00003 -0.00006 0.00000 -0.00001 -0.00006 -0.00008 -0.00004 -0.00003 0.00000 0.00001 -0.00158 -0.00177 -0.00159 -0.00178 0.00128 0.00162 0.00136 0.00169 -0.00009 -0.00012 0.00010 0.00007 0.00012 0.00006 -0.00007 -0.00013 0.00019 0.00003 -0.00013 -0.00029 -0.00021 0.00003 0.00013 0.00037 -0.00006 -0.00009 -0.00002 -0.00006 -0.00001 0.00001 0.00006 0.00008 0.00003 -0.00002 0.00020 0.00014 -0.00004 0.00012 -0.00027 -0.00011 -0.00002 -0.00001 0.00002 0.00003 0.00006 0.00004 0.00004 0.00002 0.00006 -0.00004 0.00012 0.00002 -0.00006 0.00004 -0.00022 -0.00012 2.64995 2.76730 2.39758 2.39494 2.68654 2.64290 1.93392 2.71376 2.64918 1.93424 2.70830 2.66614 2.66073 2.67273 2.06048 2.66398 2.06454 2.67961 2.06546 2.85163 2.85187 2.68106 2.68526 2.68145 2.68514 2.66371 2.06896 2.66883 2.07372 2.66350 2.06900 2.66925 2.07421 2.67468 2.06995 2.67213 2.06996 2.67477 2.06993 2.67200 2.06995 2.07032 2.07026 2.09287 2.09280 2.07823 2.05114 2.23931 2.00154 2.04091 2.18842 2.04020 2.04678 2.04269 2.14690 2.09312 2.07156 2.12638 2.08496 2.08564 2.10482 2.09272 2.11127 2.07627 2.09563 2.00080 2.17097 2.11137 2.07788 2.08291 2.12232 2.15083 2.12479 2.00732 2.13898 2.12863 2.01531 2.04356 2.15972 2.07955 2.04177 2.16213 2.07899 2.10295 2.06076 2.11944 2.09959 2.11456 2.06786 2.10338 2.05986 2.11990 2.09998 2.11478 2.06739 2.09648 2.09170 2.09500 2.09728 2.09003 2.09580 2.09635 2.09208 2.09475 2.09707 2.09062 2.09543 2.09026 2.09771 2.09514 2.09038 2.09780 2.09494 1.94346 1.94330 1.83379 1.91294 1.91449 1.91437 3.12714 -0.00394 1.07423 -1.06643 -3.13758 -2.91902 0.25614 0.28230 -2.82572 0.12523 -3.04001 -3.07724 0.04070 -2.42900 0.73830 0.85061 -2.26528 0.14548 -3.02036 -3.13460 -0.01725 0.12824 -3.03843 -3.04583 0.07068 3.05456 -0.08263 -0.05254 3.09346 3.07945 -0.06899 -0.03625 3.09850 -3.13148 0.00000 0.00573 3.13721 -0.01573 3.13925 3.13278 0.00458 -3.11838 0.00951 0.03435 -3.12095 0.36147 -2.75116 -2.75686 0.41370 0.35039 -2.76464 -2.76711 0.40104 -3.13752 -0.00492 -0.02350 3.10909 3.13167 0.04301 0.01960 -3.06906 -3.13843 -0.00660 -0.02207 3.10976 3.13259 0.04073 0.01808 -3.07377 0.00940 -3.13564 -3.12289 0.01526 -0.00162 -3.12953 3.08843 -0.03947 0.00938 -3.13603 -3.12211 0.01566 -0.00144 -3.13052 3.09175 -0.03733 0.00884 3.13763 -3.12930 -0.00052 -0.01270 -3.14150 3.11516 -0.01365 0.00752 3.13714 -3.13025 -0.00063 -0.01146 -3.14110 3.11758 -0.01205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.005058 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.174664e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 10 26 12 13 6 12 29 7 13 30 7 8 9 10 27 11 28 11 31 14 15 16 17 18 19 20 32 21 33 22 34 23 35 24 36 24 37 25 38 25 39 40 41 42 43 44 1.4023 1.4644 1.2687 1.2674 1.4216 1.3986 1.0234 1.4361 1.4018 1.0236 1.4331 1.4109 1.408 1.4144 1.0904 1.4097 1.0925 1.418 1.093 1.509 1.5091 1.4187 1.421 1.419 1.4209 1.4096 1.0948 1.4123 1.0974 1.4095 1.0949 1.4125 1.0976 1.4154 1.0954 1.414 1.0954 1.4154 1.0954 1.414 1.0954 1.0956 1.0955 1.1075 1.1075 1.0998 -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|-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 10 6 6 12 7 7 13 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 2 2 4 3 3 5 12 12 16 13 13 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 1 1 1 42 42 43 1 4 4 4 5 5 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 12 29 29 13 30 30 7 8 8 6 9 9 10 27 27 11 28 28 8 11 11 10 31 31 4 14 14 5 15 15 16 17 17 18 19 19 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 24 37 37 25 38 38 25 39 39 21 40 40 23 41 41 42 43 44 43 44 44 117.5209 128.304 114.6842 116.9305 125.3865 116.8871 117.2806 117.0356 123.0079 119.9288 118.6885 121.8371 119.4584 119.4966 120.5986 119.9043 120.9673 118.9614 120.0701 114.6375 124.3865 120.9732 119.0531 119.3419 121.6004 123.2342 121.7436 115.008 122.5499 121.956 115.4791 117.0992 123.7269 119.1533 116.9785 123.8911 119.1137 120.4865 118.0808 121.4306 120.2959 121.1441 118.4924 120.5172 118.0159 121.4645 120.3224 121.177 118.4417 120.1205 119.8467 120.0325 120.1637 119.7511 120.0805 120.112 119.8672 120.0205 120.1536 119.7822 120.0604 119.7649 120.1867 120.0443 119.7683 120.196 120.0322 111.353 111.3426 105.0674 109.6043 109.6918 109.6853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 10 10 10 12 12 29 29 6 6 29 29 13 13 30 30 7 7 30 30 4 4 8 8 4 4 7 7 5 5 6 6 6 6 27 27 7 7 28 28 1 1 8 8 2 2 4 4 3 3 5 5 12 12 17 17 12 12 16 16 13 13 19 19 13 13 18 18 14 14 32 32 14 14 33 33 15 15 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 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 23 23 23 10 10 26 26 26 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 8 11 42 43 44 7 8 7 8 2 14 2 14 6 9 6 9 3 15 3 15 5 9 5 9 10 27 10 27 11 28 11 28 1 11 1 11 10 31 10 31 9 31 9 31 16 17 16 17 18 19 18 19 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 25 38 25 38 25 39 25 39 21 40 21 40 20 40 20 40 23 41 23 41 22 41 22 179.1661 -0.234 61.5582 -61.094 -179.7613 -167.2837 14.6388 16.13 -161.9476 7.1954 -174.1603 -176.2837 2.3606 -139.1315 42.3353 48.7685 -129.7648 8.3167 -173.0681 -179.6112 -0.996 7.341 -174.0902 -174.5192 4.0497 175.0139 -4.7372 -3.0102 177.2387 176.4454 -3.9505 -2.0768 177.5273 -179.4227 -0.0002 0.3301 179.7527 -0.9014 179.8665 179.4989 0.2667 -178.6677 0.5464 1.9683 -178.8176 20.8013 -157.5283 -157.8652 23.8052 20.0025 -158.4949 -158.6217 22.8809 -179.7616 -0.2751 -1.3523 178.1341 179.4241 2.4605 1.1269 -175.8367 -179.8296 -0.3797 -1.2572 178.1927 179.4959 2.3321 1.0286 -176.1352 0.5415 -179.6533 -178.9275 0.8777 -0.0924 -179.3091 176.9508 -2.2659 0.5359 -179.68 -178.8948 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 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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 1.13229 0.85937 0.94432 0.89126 1.13557 1.00777 1.30757 0.33879 0.16080 0.47391 1.13243 0.85924 0.97193 0.84063 1.12062 1.27455 1.02148 0.24427 0.37320 0.35316 1.13244 0.85923 0.97236 0.84064 1.28397 1.07799 1.05070 0.40619 0.27819 0.28002 1.15917 0.83108 0.82271 0.75868 0.99038 0.96977 1.14936 0.15909 0.16327 0.48627 1.15916 0.83107 0.81936 0.75854 0.98062 1.06664 1.06686 0.16495 0.33880 0.33745 1.17435 0.81396 0.76175 0.32625 0.95056 0.81696 0.81796 -0.12064 -0.07206 0.19325 1.17426 0.81406 0.74896 0.34826 0.83626 0.89702 0.87206 -0.10959 -0.04398 0.20725 1.17425 0.81400 0.74479 0.58015 0.95750 0.90252 0.80045 0.17926 0.08274 0.23639 1.17435 0.81398 0.75394 0.53792 0.95058 0.91491 0.76121 0.13451 0.01568 0.22812 1.17442 0.81389 0.77790 0.30425 0.83496 0.90845 0.80912 -0.04280 -0.12321 0.19796 1.17425 0.81410 0.74298 0.53201 0.90173 0.94396 0.82185 0.03116 0.15914 0.28592 1.17445 0.81392 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AuxInfo=1/0/N:26,25,24,22,23,20,21,18,19,16,17,11,9,8,15,14,10,7,6,13,12,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:44OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s8;s9s10;s2s4;s3s5;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s1;s8;s9;s4;s5;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803210 0.000000 6.556287 6.911738 0.000000 4.858717 2.347502 4.643165 0.000000 5.654440 5.006739 2.341625 2.773453 0.000000 3.676763 2.978751 4.144906 1.421649 2.468237 0.000000 4.222151 4.363068 2.921648 2.434577 1.436082 1.433138 0.000000 2.370751 2.932091 5.165752 2.489364 3.759997 1.410870 2.462124 0.000000 3.753358 5.361429 3.053882 3.725271 2.485566 2.453789 1.408001 2.830819 0.000000 1.402300 4.291031 5.228737 3.763659 4.257087 2.440487 2.823053 1.414353 2.437092 0.000000 2.494614 5.350039 4.322608 4.256294 3.775026 2.838794 2.452026 2.464804 1.409724 1.417971 0.000000 5.295973 1.268747 6.018026 1.398583 4.128247 2.538099 3.769714 3.072067 4.978445 4.481575 5.280963 0.000000 6.625766 6.285752 1.267399 3.971595 1.401819 3.698496 2.521704 4.923259 3.107969 5.232292 4.490769 5.323044 0.000000 6.775443 2.429275 6.628415 2.453063 4.837895 3.829248 4.854157 4.539703 6.176154 5.939513 6.647710 1.509007 5.846458 0.000000 8.030523 7.136736 2.430731 4.847246 2.462264 4.883154 3.834473 6.203858 4.514866 6.628736 5.916661 6.067315 1.509142 6.295834 0.000000 7.611089 2.860006 8.008912 3.702768 6.113143 5.001637 6.104545 5.520831 7.398713 6.933061 7.770758 2.498059 7.170015 1.418713 7.521344 0.000000 7.555565 3.702951 6.187065 2.934271 4.729664 4.313914 5.047326 5.261164 6.406968 6.582705 7.080856 2.584100 5.443278 1.421011 5.713553 2.448715 0.000000 9.105875 8.283104 2.858838 5.961790 3.711597 6.041530 4.994860 7.340819 5.555427 7.717786 6.938168 7.154794 2.496795 7.236025 1.418984 8.478298 6.435102 0.000000 8.504565 7.157538 3.707002 5.055073 2.945907 5.245972 4.344384 6.585409 5.144301 7.118620 6.512121 6.120679 2.586094 6.254104 1.420895 7.308791 5.793925 2.448352 0.000000 8.989020 4.260180 8.855177 4.882382 7.071703 6.251443 7.251286 6.868187 8.594829 8.281847 9.063223 3.808299 7.987337 2.455375 8.137476 1.409598 2.826365 8.955535 7.863981 0.000000 8.943695 4.867140 7.252829 4.331188 5.920825 5.718778 6.390183 6.663222 7.760830 7.993005 8.481901 3.866701 6.486195 2.457355 6.507816 2.824752 1.412280 7.056202 6.485218 2.447424 0.000000 10.426438 9.279103 4.259755 7.021281 4.893334 7.245383 6.255011 8.588235 6.869952 9.029424 8.268564 8.111532 3.807588 8.008284 2.455861 9.141802 7.120987 1.409453 2.826288 9.451712 7.519020 0.000000 9.908592 8.294560 4.870885 6.274086 4.344057 6.600299 5.751741 7.955779 6.543912 8.525872 7.916605 7.220639 3.868409 7.138621 2.457780 8.074263 6.552510 2.824581 1.412510 8.429979 6.991174 2.447452 0.000000 9.588203 5.094368 8.525200 5.138020 6.991250 6.555564 7.376381 7.362119 8.756420 8.751119 9.380767 4.346935 7.690873 2.839646 7.688193 2.447979 2.449672 8.315628 7.493077 1.415370 1.414029 8.705751 7.929057 0.000000 10.790533 9.285794 5.096065 7.158070 5.150745 7.488353 6.576068 8.861330 7.297082 9.390113 8.701820 8.141920 4.347418 7.964473 2.840136 8.956485 7.173709 2.447791 2.449692 9.205284 7.486727 1.415417 1.413966 8.521277 0.000000 1.464392 6.262732 7.102484 6.176268 6.538628 4.889775 5.125816 3.714754 4.291112 2.451252 2.882657 6.724076 7.345418 8.202269 8.782300 9.067825 8.921779 9.793354 9.324799 10.444788 10.320050 11.137921 10.730688 11.015803 11.566551 0.000000 2.563803 2.269649 6.142983 2.753438 4.641048 2.178428 3.455343 1.090360 3.921073 2.174159 3.448691 2.805850 5.849403 4.271524 7.060231 5.052190 5.192775 8.196390 7.365461 6.427953 6.540312 9.404132 8.693419 7.072304 9.627758 4.025271 0.000000 4.658002 6.384946 2.615700 4.589921 2.708495 3.439975 2.160031 3.923260 1.092504 3.431338 2.173540 5.910065 2.871316 7.006798 4.193289 8.263408 7.096392 5.112240 4.912275 9.397873 8.393777 6.409300 6.252044 9.458370 6.901462 4.956432 5.013548 0.000000 5.688763 3.229809 4.125080 1.023391 2.349219 2.069685 2.542816 3.347903 3.928998 4.491063 4.732242 2.073610 3.352904 2.541516 4.050659 3.896981 2.520171 5.090421 4.298698 4.864704 3.854142 6.097962 5.458966 4.850364 6.256972 6.931989 3.734906 4.612174 0.000000 6.131634 4.800144 3.229500 2.697192 1.023552 2.755596 2.107006 4.091412 3.261859 4.773317 4.459470 3.884079 2.080400 4.449620 2.560572 5.610839 4.406448 3.925040 2.530903 6.517953 5.519777 4.895650 3.871874 6.480049 4.877353 7.109230 4.839874 3.537052 2.218228 0.000000 2.791876 6.372589 4.835486 5.347993 4.648902 3.931572 3.434204 3.461962 2.166107 2.197606 1.092993 6.361917 5.178763 7.737140 6.590452 8.851685 8.155394 7.528427 7.232795 10.151419 9.553140 8.860678 8.612552 10.468740 9.346691 2.585746 4.360515 2.492737 5.797714 5.372748 0.000000 7.295469 2.510508 8.519314 3.982520 6.507287 5.105744 6.316291 5.390748 7.519830 6.770007 7.731797 2.648504 7.686253 2.161880 8.137090 1.094843 3.430297 9.195397 7.876782 2.189793 3.919177 9.911330 8.706985 3.449469 9.688131 8.750942 4.777998 8.447567 4.409450 6.001916 8.784275 0.000000 7.243127 4.055920 5.226636 2.685310 4.042265 3.903975 4.429288 4.966751 5.746890 6.175776 6.512086 2.844381 4.587937 2.199187 4.935429 3.452389 1.097353 5.570816 5.240524 3.922371 2.162713 6.359930 6.077664 3.432550 6.587839 8.531404 5.087937 6.356352 2.033286 3.900780 7.553832 4.346208 0.000000 8.988195 8.519412 2.505169 6.177773 3.987546 6.146685 5.081006 7.360759 5.492824 7.637983 6.809511 7.412025 2.645101 7.557649 2.161422 8.871242 6.717091 1.094866 3.429617 9.384065 7.384873 2.190037 3.919015 8.716943 3.449561 9.599920 8.237907 5.006128 5.344959 4.436577 7.328104 9.597071 5.748113 0.000000 7.935031 6.530123 4.062951 4.596468 2.695132 4.747492 3.948082 6.028305 4.787334 6.587153 6.073816 5.600969 2.848305 5.863421 2.199659 6.838182 5.647830 3.452781 1.097627 7.502450 6.441222 3.922699 2.162585 7.323863 3.432537 8.788537 6.771303 4.685250 3.997308 2.019967 6.829827 7.282996 5.230520 4.346305 0.000000 9.708129 4.913714 9.913399 5.833469 8.064157 7.162385 8.208622 7.681042 9.533209 9.090944 9.940926 4.671261 9.019704 3.445776 9.141235 2.173402 3.921724 9.978530 8.783121 1.095371 3.440809 10.423803 9.291135 2.180594 10.099299 11.170205 7.151670 10.360019 5.888410 7.465982 11.022089 2.525759 5.017562 10.441715 8.371399 0.000000 9.630773 5.827940 7.242554 5.001035 6.205871 6.322339 6.821544 7.351697 8.164838 8.617784 8.982974 4.754821 6.542874 3.447685 6.422320 3.919979 2.174788 6.754852 6.489219 3.441256 1.095374 7.106316 6.859311 2.179904 7.153747 10.959660 7.327762 8.696192 4.362900 5.870116 10.026528 5.014250 2.479650 7.038031 6.626307 4.347802 0.000000 11.273151 10.195059 4.912171 7.925428 5.843938 8.152987 7.159549 9.477725 7.713716 9.887622 9.093741 9.005669 4.670106 8.841260 3.446311 9.980485 7.854459 2.173481 3.921635 10.215447 8.154926 1.095357 3.440726 9.368637 2.180495 11.945264 10.295002 7.204840 6.982024 5.922040 9.639425 10.798579 7.057925 2.526512 5.017898 11.191215 7.622960 0.000000 10.409803 8.560528 5.832901 6.724428 5.014017 7.115331 6.365716 8.441454 7.190316 9.058147 8.517060 7.544324 4.757240 7.407859 3.448197 8.191046 6.928141 3.919828 2.175325 8.488777 7.282856 3.441163 1.095369 8.061341 2.179627 11.261695 9.120065 6.951406 5.973727 4.374523 9.228081 8.769479 6.608804 5.014120 2.479642 9.260245 7.220059 4.347509 0.000000 10.677264 6.164557 9.384616 6.210643 7.937860 7.629391 8.403516 8.454104 9.790114 9.840134 10.450263 5.442327 8.548989 3.935210 8.421454 3.441050 3.441928 8.940151 8.186420 2.182408 2.179673 9.196997 8.471305 1.095565 8.969405 12.104596 8.160155 10.456505 5.866726 7.406572 11.536425 4.358929 4.332550 9.357544 8.085200 2.514465 2.511597 9.786338 8.554703 0.000000 11.865114 10.205080 6.166194 8.139171 6.223734 8.533208 7.652678 9.913302 8.380596 10.466388 9.784517 9.053563 5.442767 8.770201 3.935670 9.676943 7.938973 3.440911 3.441895 9.807286 8.101952 2.182525 2.179461 9.062289 1.095534 12.647067 10.654924 7.970683 7.227026 5.894389 10.421876 10.431969 7.419761 4.359207 4.332302 10.649270 7.701558 2.514444 2.510975 9.403707 0.000000 2.133548 6.676017 7.133491 6.473717 6.522678 5.130816 5.175056 4.092753 4.212845 2.777939 2.870855 7.103704 7.320146 8.600639 8.695662 9.460562 9.335372 9.753732 9.145254 10.850115 10.743414 11.058507 10.527736 11.436508 11.412997 1.107493 4.530059 4.745679 7.194676 7.045644 2.383549 9.123671 8.947445 9.629055 8.555082 11.568615 11.388908 11.896273 11.004737 12.531060 12.475666 0.000000 2.133392 6.786611 6.753590 6.427185 6.556172 5.115654 5.182711 4.082176 4.220438 2.774479 2.867364 7.101862 7.181105 8.528351 8.660963 9.505054 9.096453 9.547164 9.356321 10.844153 10.489593 10.924872 10.760758 11.294183 11.480061 1.107457 4.519068 4.755641 7.079491 7.255610 2.375573 9.296511 8.589903 9.237148 8.938227 11.633902 11.038145 11.659110 11.382639 12.370231 12.569981 1.809983 0.000000 2.047242 6.661157 8.157655 6.904346 7.531947 5.708531 6.104600 4.417508 5.357178 3.326735 3.955159 7.279803 8.387002 8.750158 9.822631 9.504149 9.557156 10.843721 10.339159 10.884564 10.932309 12.188992 11.744999 11.541015 12.604408 1.099753 4.487539 6.052555 7.727354 8.059207 3.679395 9.096729 9.241557 10.646643 9.771412 11.542436 11.618986 12.999209 12.250005 12.623689 13.683718 1.804664 1.804562 0.000000 0.1746565 0.1489335 0.0850216 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= 281 282 283 283 283 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 14990 LenP2D= 45787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.92D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1144.27869398972 -1144.13041463098 0.148279358742 -1144.55887515907 -0.428460528090 -1144.62297097125 -0.064095812187 -1144.72611426175 -0.103143290493 -1144.73234890130 -0.006234639555 -1144.73338329842 -0.001034397119 -1144.73349979486 -0.000116496442 -1144.73351830816 -0.000018513300 -1144.73352313125 -0.000004823087 -1144.73353356293 -0.000010431680 -1144.73352966219 0.000003900740 -1144.73353414936 -0.000004487174 -1144.73353430432 -0.000000154953 -1144.73353430731 -0.000000002996 -1144.73353430738 -0.000000000066 -1144.73353430739 -0.000000000010 -1144.73353430745 -0.000000000057 -1144.73353431 18 1.140256063940e+03 -6.855747163235e+03 2.477102578131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02066990e+00 -8.94864694e-01 7.15521796e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 6 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 0.011963861 0.002535680 -0.001415059 0.068316837 0.025930401 0.019287592 -0.012082954 0.046901746 -0.051575968 -0.000502404 0.003803396 -0.001194850 0.010946871 0.003946000 -0.000842181 -0.006391265 -0.011300813 0.000849360 -0.004679987 -0.004564565 0.000256392 0.007860317 0.001571876 -0.001543268 -0.008735145 0.000015914 0.001531784 0.004084952 -0.011523386 -0.000212918 -0.000803818 0.006357544 -0.001062320 -0.070119312 -0.020084146 -0.015583842 0.012918573 -0.043855507 0.046099312 0.001322073 0.010436384 0.003101337 0.008190843 0.007373556 -0.003429941 0.005009835 -0.000220639 0.007712118 -0.004654955 0.004752622 -0.005833895 -0.000560392 -0.000276118 -0.009362282 0.004168705 0.002267481 0.006962435 0.002978158 -0.005870213 0.008239000 -0.003372345 -0.004122692 -0.009495620 -0.003106943 -0.005166052 -0.008394194 -0.003976409 -0.001072391 0.009922685 -0.001624614 -0.011211974 -0.003105706 -0.008085928 -0.007514149 0.003887380 0.013023447 -0.004797382 -0.001877417 -0.005116949 0.002563992 0.000558199 0.000252966 -0.001229285 0.000781797 0.001133868 -0.001223566 0.001408144 -0.005047352 -0.006422605 0.001134823 -0.000753518 0.006255917 0.000444368 0.000985915 0.001601189 0.001978568 -0.000736521 0.002863209 -0.002561028 0.001188190 0.000967237 -0.002192272 0.001775911 0.002943890 0.002968400 0.000726925 -0.002832421 0.002909980 -0.001136607 -0.001410069 -0.003812885 -0.001525367 -0.002693599 -0.002835756 -0.001672811 -0.000197197 0.004039278 -0.000362030 -0.003869594 -0.000820533 -0.002912894 -0.002647342 0.001058044 -0.003455345 0.006227517 0.005989221 -0.004615727 0.006535857 -0.004391742 -0.000816655 0.008254298 0.000423460 0.070119312 0.013311115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.75597750357 -1144.75600901921 -0.000031515630 -1144.75600792842 0.000001090790 -1144.75600925622 -0.000001327806 -1144.75600929107 -0.000000034847 -1144.75600931532 -0.000000024255 -1144.75600931615 -0.000000000823 -1144.75600931627 -0.000000000118 -1144.75600931628 -0.000000000010 -1144.75600932 9 1.139094894308e+03 -6.824420678021e+03 2.461999023602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V -18.790910 -18.741712 -18.741676 -14.048907 -14.048652 -10.013683 -10.012779 -9.965844 -9.961727 -9.951011 -9.949299 -9.935012 -9.932040 -9.931079 -9.927453 -9.925802 -9.925368 -9.922722 -9.922418 -9.922400 -9.919874 -9.919577 -9.917096 -9.911760 -9.906978 -9.899573 -0.967205 -0.957194 -0.954956 -0.881550 -0.853152 -0.795102 -0.791882 -0.772767 -0.710939 -0.707341 -0.692938 -0.689877 -0.685997 -0.677841 -0.638660 -0.605733 -0.595217 -0.570649 -0.565035 -0.558699 -0.546863 -0.533779 -0.525912 -0.516793 -0.495741 -0.484367 -0.467877 -0.449478 -0.442274 -0.437317 -0.428269 -0.419138 -0.415983 -0.411585 -0.404302 -0.401017 -0.391549 -0.390249 -0.386521 -0.380508 -0.378516 -0.371639 -0.365250 -0.359004 -0.354549 -0.346856 -0.338307 -0.332609 -0.328288 -0.326802 -0.324075 -0.316027 -0.313389 -0.295978 -0.281077 -0.270252 -0.245821 -0.244654 -0.242677 -0.239250 -0.239043 -0.212926 -0.210908 -0.204413 -0.184975 -0.087972 -0.081088 -0.055722 -0.052597 -0.036309 -0.028616 0.003136 0.010083 0.033489 0.045441 0.062228 0.086403 0.089383 0.092534 0.093086 0.099953 0.102825 0.110956 0.117731 0.120284 0.126423 0.129138 0.140696 0.145063 0.147075 0.153235 0.157527 0.163285 0.169617 0.169967 0.172050 0.176064 0.185880 0.191223 0.195325 0.200782 0.202460 0.204010 0.209766 0.229498 0.231542 0.236892 0.242001 0.248741 0.252071 0.254666 0.258781 0.261687 0.265157 0.269420 0.273662 0.281775 0.286021 0.290347 0.301659 0.302329 0.306329 0.311455 0.321445 0.324702 0.326914 0.328756 0.338506 0.342012 0.347326 0.348072 0.353665 0.354835 0.357326 0.359475 0.364546 0.371452 0.374309 0.377835 0.378306 0.386244 0.388693 0.389742 0.392000 0.395053 0.396466 0.402754 0.408673 0.410681 0.412794 0.420611 0.422854 0.432376 0.433802 0.438159 0.444316 0.447320 0.452434 0.458857 0.473433 0.473832 0.482605 0.492133 0.505366 0.509581 0.520152 0.532569 0.536763 0.560865 0.569167 0.574786 0.583380 0.596797 0.605730 0.609321 0.611756 0.616592 0.625349 0.626464 0.638967 0.649662 0.652085 0.656722 0.697562 0.702755 0.708061 0.715779 0.722325 0.727146 0.757021 0.765347 0.776519 0.788512 0.813035 0.825198 0.854110 0.861587 0.865384 0.880820 0.885137 0.894981 0.907357 0.908527 0.921089 0.929586 0.930881 0.942239 0.954681 0.969168 0.973106 0.983056 0.985589 1.006829 1.021000 1.032678 1.043456 1.046130 1.053197 1.071599 1.091496 1.099413 1.113541 1.123702 1.138848 1.145419 1.155251 1.164767 1.165943 1.205004 1.221600 1.242874 1.254042 1.283873 1.299719 1.310939 1.357582 1.425778 1.459622 1.467862 1.474499 1.513877 1.699900 1.702525 1.802550 22.249593 22.297160 22.328192 22.484254 22.489938 22.514603 22.538021 22.541066 22.550249 22.573618 22.579110 22.589444 22.642510 22.649753 22.661797 22.665595 22.676427 22.716870 22.758096 22.761674 22.784679 31.502661 31.522117 41.554623 41.561764 41.566738 29.116372 29.117285 29.117271 22.044354 22.044901 15.957128 15.956981 15.956472 15.955821 15.955503 15.958273 15.953888 15.953811 15.954870 15.954831 15.955736 15.956204 15.955785 15.956131 15.955725 15.954506 15.955735 15.954515 15.954183 15.954352 15.952830 2.536995 2.404911 2.464073 2.066054 2.189899 1.512351 1.511822 1.612548 1.659456 1.629861 1.618924 1.618229 1.688354 1.741162 1.659813 1.664288 1.707813 1.481686 1.492820 1.482718 1.614482 1.641304 1.564225 1.317185 1.231592 1.220928 1.606431 1.387654 1.462571 1.486937 1.455460 1.395072 1.383993 1.165110 1.360738 1.364803 1.251320 1.216153 1.213288 1.389346 1.346660 1.431167 1.888894 2.048345 1.769505 1.155107 1.289659 1.265985 1.245180 1.469754 1.526487 1.442365 1.428895 1.573631 2.129694 1.597116 1.225144 1.404451 1.196580 1.635674 1.409301 2.293735 2.329760 1.680643 1.787884 1.699206 1.668480 1.378072 1.380518 1.477215 1.694231 1.950876 1.961071 1.535308 1.905787 1.322912 1.638225 1.613563 1.335119 1.266567 1.583591 1.437911 1.885740 1.166256 1.166503 1.229632 1.240155 1.804899 1.389036 1.485983 1.524807 1.402775 1.560532 1.564143 1.286506 1.675613 1.795428 1.798549 1.357872 1.710179 1.325646 1.204914 1.243065 1.455525 1.270720 1.220316 1.488281 1.682951 1.397343 1.451520 1.906961 1.285550 1.397586 1.526532 1.366427 1.574049 1.452250 1.716611 1.599689 1.500344 1.824314 1.670569 1.883903 1.386484 1.544181 1.578200 1.529710 1.778774 1.694403 1.674938 1.558497 1.594443 1.792699 1.966714 1.662548 1.773747 1.547979 1.465484 1.627797 1.598349 1.725968 1.793563 1.850231 1.678885 2.046528 1.767200 1.650383 1.979960 2.091534 1.985948 2.166169 2.126826 1.878185 2.134612 2.086992 1.881701 2.220533 2.125784 2.108776 1.662645 2.093961 1.685733 1.726233 2.001487 2.156841 2.034508 2.608899 2.459615 2.292574 2.174646 2.110014 2.193794 2.245218 2.572759 3.295602 3.233766 2.103062 2.680277 2.191155 2.189152 2.081537 2.409157 2.164532 2.477830 2.428187 2.786099 2.426210 2.565670 2.574523 2.301592 2.583686 2.415905 2.685213 2.545168 2.547435 2.733889 2.893255 2.701608 2.827265 2.922999 2.887680 2.843876 2.741425 2.766189 2.738990 2.942945 2.847122 2.905878 2.795779 2.868617 2.914562 2.819314 2.892951 2.990408 3.044731 2.782677 2.783399 2.616807 2.770547 2.881636 2.745797 2.652422 2.772079 2.722674 2.766552 2.810025 2.834736 2.627497 2.848428 2.821542 2.682555 2.682864 2.780144 2.734067 2.779070 2.810164 3.512783 3.391091 2.923826 3.026840 3.911580 5.131381 5.153463 5.380337 57.410939 57.409789 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85935 0.94605 0.90233 1.12760 0.99046 1.31038 0.34693 0.16529 0.47888 1.13252 0.85918 0.97269 0.86675 1.07459 1.28055 1.02157 0.26693 0.41389 0.36535 1.13252 0.85918 0.97332 0.86433 1.27989 1.06894 1.02688 0.42955 0.31365 0.29371 1.15913 0.83110 0.82039 0.75689 1.00345 0.97230 1.14743 0.17283 0.16002 0.46726 1.15914 0.83109 0.81690 0.76617 0.99093 1.05480 1.07130 0.19357 0.31803 0.33206 1.17435 0.81398 0.76047 0.33809 0.94607 0.81309 0.82222 -0.12396 -0.07701 0.21048 1.17427 0.81406 0.75040 0.34578 0.83502 0.89448 0.87161 -0.12119 -0.05314 0.21793 1.17427 0.81402 0.74533 0.57869 0.95582 0.89822 0.79683 0.18761 0.08492 0.23484 1.17436 0.81400 0.75367 0.54542 0.95430 0.90573 0.75883 0.14443 0.02317 0.22604 1.17447 0.81393 0.77564 0.32936 0.82723 0.89650 0.80472 -0.04550 -0.13357 0.20487 1.17429 0.81411 0.74358 0.54637 0.89429 0.93891 0.81088 0.02278 0.14996 0.29054 1.17452 0.81400 0.78845 0.25408 0.82990 0.90381 0.75790 0.08180 0.09200 0.16618 1.17453 0.81400 0.78856 0.25440 0.85406 0.83400 0.79904 0.12735 0.10664 0.12546 1.17436 0.81390 0.75262 0.47966 0.87232 0.89325 0.83725 -0.04911 -0.06109 0.04012 1.17436 0.81390 0.75260 0.47504 0.87492 0.82760 0.90009 0.01077 0.09597 -0.18680 1.17440 0.81402 0.75555 0.56202 0.86693 0.92031 0.81768 0.18452 0.03227 0.21753 1.17438 0.81403 0.75048 0.56447 0.85534 0.92669 0.82942 0.17365 0.10059 0.16607 1.17440 0.81402 0.75545 0.56274 0.85754 0.82679 0.92069 0.08356 0.15152 0.20095 1.17438 0.81403 0.75039 0.56269 0.88092 0.82903 0.90103 0.18306 0.16623 0.09151 1.17442 0.81414 0.75603 0.52885 0.86363 0.92595 0.81519 0.13836 0.04421 0.16329 1.17441 0.81413 0.75562 0.52432 0.86549 0.91119 0.82754 0.16381 0.00065 0.20286 1.17442 0.81414 0.75601 0.52973 0.88324 0.82271 0.89893 0.15044 0.12377 0.07134 1.17442 0.81413 0.75573 0.52364 0.86477 0.82545 0.91396 0.04473 0.16869 0.15380 1.17444 0.81416 0.75868 0.52619 0.84825 0.94008 0.80755 0.07156 0.14602 0.13943 1.17444 0.81416 0.75872 0.52636 0.87929 0.82933 0.88726 0.14733 0.19304 0.01653 1.17435 0.81431 0.74844 0.68736 0.97978 0.69147 0.96439 0.23073 0.05924 0.18672 0.50160 0.17398 0.51243 0.22132 0.49362 0.18561 0.49448 0.19785 0.51478 0.24035 0.50983 0.21442 0.51674 0.26235 0.50969 0.21348 0.51717 0.26917 0.51525 0.25073 0.51533 0.25207 0.51519 0.25010 0.51534 0.25221 0.51523 0.25054 0.51514 0.24992 0.51180 0.26801 0.51168 0.26637 0.51287 0.24060 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 O N N C 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 -0.259608 -0.254012 -0.241966 -0.490800 -0.533991 0.322213 0.270772 -0.470558 -0.299953 0.352343 -0.385708 0.137374 0.121965 0.246723 0.261536 -0.345222 -0.355133 -0.347663 -0.353277 -0.224062 -0.240036 -0.224729 -0.239321 -0.226364 -0.226473 -0.536792 0.324417 0.266250 0.320774 0.307679 0.244861 0.275752 0.220910 0.276831 0.213656 0.234024 0.232602 0.234709 0.232449 0.234225 0.234936 0.220191 0.221946 0.246532 0.00000 -1.26893428e+00 -9.61996806e-01 6.02216706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2253 -2.4452 1.5307 4.3272 -155.0786 -115.2033 -151.0114 12.4543 -4.7781 3.5343 -14.6475 25.2278 -10.5803 12.4543 -4.7781 3.5343 -133.6728 83.9241 18.6394 95.6564 -63.5617 6.2501 -19.9737 -18.9140 6.5177 -14.8734 -7901.6715 -5950.4438 -610.3561 76.4115 132.4599 -39.2071 -5.3682 20.1182 -91.4790 -2299.8448 -1439.8011 -1410.7182 -116.5363 8.1207 -31.9252 0 -1144.7560093 6.836E-9 1.727E-5 -10.8900704,18.7562829,-7.8662125,9.2594386,-3.5523935,2.6276529 C01 [X(C21H18N2O3)] -1.2689343 -0.9619968 0.6022167 @ 0.000001982 -0.000002349 -0.000001995 0.000013609 0.000001687 0.000004523 0.000009430 -0.000037730 0.000042972 0.000035386 -0.000019103 -0.000008268 0.000052756 -0.000016083 0.000016392 0.000025140 -0.000023992 0.000009115 -0.000012794 0.000035292 -0.000007545 -0.000013241 0.000000666 -0.000000416 -0.000006398 -0.000011562 -0.000001034 0.000011726 -0.000003710 0.000005763 -0.000017009 -0.000001082 -0.000000281 -0.000022444 0.000028042 0.000019482 -0.000030508 0.000071197 -0.000053917 -0.000050669 0.000007219 -0.000036801 -0.000019789 -0.000029668 -0.000027745 0.000017872 -0.000046843 0.000003516 0.000042429 0.000020005 0.000037234 0.000021756 0.000004123 0.000007145 0.000001035 -0.000007561 0.000026165 0.000004441 0.000022970 0.000009673 -0.000000535 -0.000011433 0.000001611 -0.000002343 0.000001919 -0.000005530 -0.000000467 -0.000002006 -0.000012344 -0.000006550 -0.000002730 -0.000005368 0.000004695 0.000000008 0.000005307 0.000008192 -0.000003373 0.000001422 0.000000415 -0.000001546 -0.000003086 -0.000004261 0.000000785 0.000002723 -0.000001047 0.000012488 -0.000010681 -0.000026045 -0.000001755 0.000002623 -0.000000768 0.000000955 0.000000899 0.000000894 0.000010009 0.000001458 -0.000015980 -0.000011961 -0.000010081 -0.000009499 0.000000260 -0.000003810 0.000002669 0.000008980 -0.000006296 0.000003111 0.000002839 0.000002983 0.000000590 0.000002764 -0.000003099 0.000000514 -0.000001358 -0.000003242 -0.000003414 0.000001140 0.000002059 -0.000002071 0.000001199 -0.000003532 -0.000000432 -0.000000908 -0.000001284 -0.000006730 0.000000570 0.000004532 -0.000005100 0.000002689 -0.000002833 -0.000000548 -0.000001052 0.000001592 328.2362999999998 AuxInfo=1/0/N:26,25,24,22,23,20,21,18,19,16,17,11,9,8,15,14,10,7,6,13,12,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:44OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s8;s9s10;s2s4;s3s5;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s1;s8;s9;s4;s5;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000232084 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:26,25,24,22,23,20,21,18,19,16,17,11,9,8,15,14,10,7,6,13,12,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:44OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s8;s9s10;s2s4;s3s5;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s1;s8;s9;s4;s5;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31070.inp" -scrdir="/scratch/" chk=000232084-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 000232084 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 16 14 14 12 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 15.9949146 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 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 0 0 2 2 0 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 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| 0.000152 0.000043 0.099978 0.026099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.338453e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2078.5707432231 296 696 296 91 91 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 0 328.2362999999998 AuxInfo=1/0/N:26,25,24,22,23,20,21,18,19,16,17,11,9,8,15,14,10,7,6,13,12,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:44OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s8;s9s10;s2s4;s3s5;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s1;s8;s9;s4;s5;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803210 0.000000 6.556287 6.911738 0.000000 4.858717 2.347503 4.643164 0.000000 5.654440 5.006740 2.341625 2.773453 0.000000 3.676763 2.978751 4.144906 1.421649 2.468237 0.000000 4.222152 4.363068 2.921648 2.434576 1.436081 1.433138 0.000000 2.370751 2.932092 5.165751 2.489364 3.759996 1.410869 2.462124 0.000000 3.753359 5.361429 3.053881 3.725271 2.485565 2.453789 1.408001 2.830819 0.000000 1.402301 4.291031 5.228736 3.763658 4.257086 2.440486 2.823052 1.414353 2.437092 0.000000 2.494614 5.350039 4.322607 4.256293 3.775025 2.838793 2.452026 2.464804 1.409724 1.417971 0.000000 5.295974 1.268747 6.018026 1.398584 4.128247 2.538100 3.769714 3.072067 4.978446 4.481575 5.280963 0.000000 6.625766 6.285753 1.267400 3.971595 1.401819 3.698497 2.521703 4.923258 3.107969 5.232291 4.490769 5.323044 0.000000 6.775443 2.429276 6.628415 2.453063 4.837895 3.829249 4.854157 4.539704 6.176154 5.939513 6.647710 1.509007 5.846458 0.000000 8.030524 7.136737 2.430732 4.847246 2.462264 4.883154 3.834473 6.203858 4.514866 6.628735 5.916661 6.067315 1.509142 6.295833 0.000000 7.611089 2.860006 8.008912 3.702769 6.113143 5.001637 6.104546 5.520832 7.398713 6.933061 7.770758 2.498059 7.170015 1.418713 7.521344 0.000000 7.555565 3.702951 6.187065 2.934271 4.729663 4.313914 5.047325 5.261164 6.406968 6.582704 7.080856 2.584099 5.443278 1.421011 5.713552 2.448715 0.000000 9.105875 8.283105 2.858838 5.961789 3.711597 6.041531 4.994860 7.340819 5.555426 7.717785 6.938167 7.154794 2.496795 7.236025 1.418983 8.478299 6.435102 0.000000 8.504566 7.157539 3.707002 5.055073 2.945908 5.245973 4.344384 6.585409 5.144301 7.118619 6.512121 6.120679 2.586094 6.254104 1.420894 7.308792 5.793924 2.448351 0.000000 8.989021 4.260180 8.855177 4.882382 7.071703 6.251444 7.251286 6.868187 8.594829 8.281847 9.063223 3.808299 7.987337 2.455375 8.137476 1.409598 2.826365 8.955536 7.863981 0.000000 8.943696 4.867141 7.252830 4.331189 5.920826 5.718779 6.390183 6.663223 7.760830 7.993005 8.481901 3.866702 6.486195 2.457356 6.507815 2.824752 1.412281 7.056203 6.485218 2.447425 0.000000 10.426438 9.279103 4.259755 7.021281 4.893335 7.245383 6.255010 8.588235 6.869952 9.029423 8.268564 8.111532 3.807587 8.008283 2.455860 9.141802 7.120986 1.409453 2.826287 9.451711 7.519020 0.000000 9.908593 8.294561 4.870885 6.274086 4.344058 6.600300 5.751741 7.955779 6.543912 8.525871 7.916604 7.220639 3.868409 7.138621 2.457779 8.074264 6.552510 2.824580 1.412510 8.429979 6.991174 2.447452 0.000000 9.588204 5.094368 8.525200 5.138021 6.991251 6.555565 7.376381 7.362119 8.756421 8.751119 9.380767 4.346934 7.690873 2.839646 7.688193 2.447979 2.449672 8.315628 7.493077 1.415370 1.414029 8.705751 7.929058 0.000000 10.790534 9.285795 5.096066 7.158071 5.150746 7.488354 6.576068 8.861330 7.297082 9.390113 8.701820 8.141921 4.347418 7.964473 2.840136 8.956486 7.173710 2.447791 2.449692 9.205284 7.486727 1.415417 1.413966 8.521278 0.000000 1.464392 6.262731 7.102483 6.176268 6.538627 4.889774 5.125816 3.714753 4.291111 2.451253 2.882657 6.724076 7.345418 8.202269 8.782300 9.067824 8.921777 9.793353 9.324799 10.444788 10.320050 11.137920 10.730687 11.015803 11.566551 0.000000 2.563804 2.269649 6.142982 2.753437 4.641048 2.178427 3.455343 1.090360 3.921073 2.174159 3.448691 2.805850 5.849403 4.271524 7.060231 5.052190 5.192774 8.196389 7.365461 6.427953 6.540312 9.404132 8.693419 7.072304 9.627758 4.025271 0.000000 4.658002 6.384946 2.615700 4.589920 2.708494 3.439975 2.160031 3.923259 1.092504 3.431337 2.173540 5.910065 2.871317 7.006798 4.193290 8.263408 7.096392 5.112240 4.912276 9.397873 8.393778 6.409300 6.252044 9.458371 6.901462 4.956431 5.013547 0.000000 5.688763 3.229809 4.125080 1.023391 2.349219 2.069686 2.542816 3.347902 3.928998 4.491062 4.732241 2.073610 3.352904 2.541516 4.050659 3.896981 2.520171 5.090421 4.298698 4.864704 3.854142 6.097962 5.458967 4.850364 6.256973 6.931988 3.734905 4.612174 0.000000 6.131635 4.800145 3.229499 2.697192 1.023553 2.755597 2.107006 4.091412 3.261859 4.773317 4.459470 3.884080 2.080400 4.449620 2.560571 5.610840 4.406448 3.925040 2.530903 6.517953 5.519777 4.895650 3.871873 6.480050 4.877353 7.109230 4.839874 3.537052 2.218228 0.000000 2.791877 6.372589 4.835485 5.347993 4.648902 3.931572 3.434205 3.461962 2.166108 2.197607 1.092994 6.361918 5.178763 7.737141 6.590453 8.851686 8.155393 7.528426 7.232795 10.151420 9.553141 8.860678 8.612552 10.468741 9.346691 2.585745 4.360516 2.492737 5.797714 5.372749 0.000000 7.295469 2.510508 8.519314 3.982520 6.507287 5.105744 6.316291 5.390748 7.519830 6.770007 7.731796 2.648504 7.686253 2.161880 8.137090 1.094844 3.430297 9.195397 7.876782 2.189794 3.919177 9.911330 8.706985 3.449470 9.688132 8.750941 4.777998 8.447566 4.409449 6.001916 8.784275 0.000000 7.243127 4.055920 5.226635 2.685310 4.042265 3.903975 4.429287 4.966750 5.746890 6.175775 6.512086 2.844381 4.587936 2.199187 4.935428 3.452390 1.097353 5.570816 5.240524 3.922371 2.162713 6.359929 6.077664 3.432551 6.587839 8.531403 5.087936 6.356351 2.033285 3.900780 7.553832 4.346208 0.000000 8.988194 8.519412 2.505169 6.177772 3.987546 6.146685 5.081005 7.360758 5.492823 7.637981 6.809510 7.412025 2.645100 7.557648 2.161422 8.871242 6.717091 1.094866 3.429616 9.384065 7.384873 2.190036 3.919015 8.716943 3.449562 9.599919 8.237906 5.006128 5.344958 4.436576 7.328103 9.597070 5.748112 0.000000 7.935031 6.530124 4.062951 4.596468 2.695133 4.747492 3.948082 6.028305 4.787334 6.587152 6.073816 5.600969 2.848305 5.863421 2.199659 6.838183 5.647830 3.452781 1.097628 7.502450 6.441222 3.922699 2.162586 7.323864 3.432538 8.788536 6.771303 4.685250 3.997308 2.019967 6.829827 7.282996 5.230519 4.346304 0.000000 9.708129 4.913714 9.913399 5.833469 8.064157 7.162385 8.208622 7.681042 9.533209 9.090944 9.940926 4.671261 9.019704 3.445776 9.141235 2.173402 3.921724 9.978530 8.783120 1.095370 3.440809 10.423802 9.291135 2.180593 10.099299 11.170205 7.151669 10.360019 5.888409 7.465982 11.022089 2.525759 5.017562 10.441714 8.371399 0.000000 9.630773 5.827940 7.242555 5.001035 6.205871 6.322339 6.821544 7.351697 8.164838 8.617784 8.982974 4.754820 6.542874 3.447685 6.422319 3.919980 2.174788 6.754853 6.489219 3.441257 1.095374 7.106316 6.859311 2.179904 7.153748 10.959659 7.327762 8.696192 4.362900 5.870116 10.026528 5.014251 2.479651 7.038030 6.626307 4.347802 0.000000 11.273151 10.195060 4.912171 7.925427 5.843938 8.152988 7.159549 9.477725 7.713716 9.887622 9.093741 9.005670 4.670106 8.841260 3.446312 9.980486 7.854459 2.173481 3.921634 10.215447 8.154926 1.095358 3.440726 9.368638 2.180496 11.945264 10.295002 7.204841 6.982024 5.922040 9.639425 10.798579 7.057924 2.526512 5.017898 11.191214 7.622960 0.000000 10.409803 8.560529 5.832902 6.724427 5.014018 7.115332 6.365716 8.441454 7.190316 9.058147 8.517060 7.544324 4.757240 7.407859 3.448197 8.191046 6.928141 3.919828 2.175325 8.488777 7.282856 3.441164 1.095369 8.061341 2.179627 11.261695 9.120065 6.951407 5.973727 4.374522 9.228081 8.769479 6.608804 5.014120 2.479643 9.260244 7.220059 4.347509 0.000000 10.677265 6.164557 9.384616 6.210643 7.937860 7.629391 8.403516 8.454104 9.790114 9.840133 10.450264 5.442326 8.548989 3.935210 8.421454 3.441050 3.441929 8.940152 8.186421 2.182408 2.179673 9.196997 8.471305 1.095565 8.969405 12.104596 8.160155 10.456505 5.866727 7.406573 11.536425 4.358930 4.332551 9.357544 8.085200 2.514464 2.511598 9.786339 8.554703 0.000000 11.865114 10.205080 6.166194 8.139171 6.223734 8.533208 7.652678 9.913301 8.380596 10.466387 9.784517 9.053563 5.442767 8.770200 3.935669 9.676943 7.938973 3.440911 3.441894 9.807285 8.101952 2.182525 2.179460 9.062290 1.095534 12.647066 10.654924 7.970683 7.227026 5.894388 10.421876 10.431968 7.419761 4.359206 4.332302 10.649269 7.701557 2.514444 2.510976 9.403707 0.000000 2.133547 6.676017 7.133491 6.473717 6.522678 5.130816 5.175056 4.092752 4.212845 2.777939 2.870856 7.103705 7.320147 8.600639 8.695663 9.460563 9.335372 9.753732 9.145255 10.850115 10.743415 11.058507 10.527736 11.436509 11.412998 1.107493 4.530059 4.745679 7.194676 7.045645 2.383549 9.123671 8.947445 9.629054 8.555083 11.568615 11.388908 11.896273 11.004738 12.531060 12.475666 0.000000 2.133392 6.786611 6.753590 6.427185 6.556171 5.115653 5.182712 4.082176 4.220438 2.774479 2.867364 7.101862 7.181105 8.528351 8.660963 9.505054 9.096453 9.547164 9.356321 10.844153 10.489594 10.924871 10.760758 11.294183 11.480061 1.107456 4.519068 4.755641 7.079491 7.255610 2.375572 9.296511 8.589902 9.237148 8.938227 11.633902 11.038145 11.659110 11.382639 12.370231 12.569980 1.809983 0.000000 2.047242 6.661157 8.157655 6.904347 7.531947 5.708530 6.104601 4.417508 5.357179 3.326736 3.955160 7.279803 8.387003 8.750158 9.822631 9.504149 9.557156 10.843722 10.339160 10.884565 10.932310 12.188992 11.745000 11.541015 12.604409 1.099754 4.487539 6.052555 7.727354 8.059208 3.679395 9.096729 9.241557 10.646643 9.771412 11.542436 11.618986 12.999210 12.250006 12.623689 13.683718 1.804664 1.804562 0.000000 C21H18N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:26,25,24,22,23,20,21,18,19,16,17,11,9,8,15,14,10,7,6,13,12,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:44OO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s6;s7;s1s8;s9s10;s2s4;s3s5;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s1;s8;s9;s4;s5;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1746565 0.1489335 0.0850216 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= 18528 NPrTT= 95866 LenC2= 14990 LenP2D= 45787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.92D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 282 282 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1144.30599494077 -1144.00086552044 0.305129420333 -1144.57367879277 -0.572813272325 -1144.67252341018 -0.098844617410 -1144.74841047615 -0.075887065977 -1144.75463820370 -0.006227727546 -1144.75570585413 -0.001067650433 -1144.75579230507 -0.000086450939 -1144.75583606624 -0.000043761168 -1144.75595939148 -0.000123325245 -1144.75596809781 -0.000008706326 -1144.75596331772 0.000004780087 -1144.75596899580 -0.000005678079 -1144.75596920258 -0.000000206777 -1144.75596920943 -0.000000006848 -1144.75596920962 -0.000000000189 -1144.75596920972 -0.000000000105 -1144.75596920978 -0.000000000054 -1144.75596921 18 1.139095124978e+03 -6.824421191340e+03 2.461999353929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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. Fock matrices will be formed incrementally for 20 cycles. 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 8.26D+02 1.29D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.64D+02 2.87D+00. 132 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 9.23D-01 7.61D-02. 132 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 4.99D-04 1.76D-03. 109 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.04D-07 1.96D-05. 14 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 9.20D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.73D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 654 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.741 31.015 297.841 -17.798 27.117 160.308 654.692 28.335 527.228 -60.911 96.659 325.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6062.900S 2017-12-20T17:08:06.000+01:00 -18.79091 -18.74170 -18.74168 -14.04891 -14.04865 -10.01367 -10.01278 -9.96585 -9.96173 -9.95102 -9.94930 -9.93500 -9.93203 -9.93107 -9.92744 -9.92580 -9.92536 -9.92271 -9.92241 -9.92239 -9.91987 -9.91957 -9.91709 -9.91177 -9.90698 -9.89958 -0.96721 -0.95719 -0.95495 -0.88155 -0.85315 -0.79510 -0.79187 -0.77277 -0.71094 -0.70734 -0.69293 -0.68988 -0.68600 -0.67784 -0.63866 -0.60573 -0.59521 -0.57065 -0.56503 -0.55870 -0.54686 -0.53378 -0.52591 -0.51679 -0.49574 -0.48436 -0.46788 -0.44948 -0.44227 -0.43732 -0.42827 -0.41913 -0.41598 -0.41159 -0.40430 -0.40102 -0.39155 -0.39025 -0.38652 -0.38051 -0.37851 -0.37164 -0.36525 -0.35900 -0.35455 -0.34685 -0.33831 -0.33260 -0.32828 -0.32680 -0.32407 -0.31602 -0.31339 -0.29598 -0.28108 -0.27025 -0.24582 -0.24465 -0.24268 -0.23925 -0.23904 -0.21291 -0.21091 -0.20441 -0.18498 -0.08797 -0.08109 -0.05572 -0.05260 -0.03631 -0.02862 0.00314 0.01008 0.03350 0.04544 0.06224 0.08641 0.08938 0.09255 0.09309 0.09995 0.10284 0.11096 0.11774 0.12029 0.12643 0.12914 0.14070 0.14508 0.14708 0.15324 0.15753 0.16329 0.16962 0.16997 0.17205 0.17606 0.18588 0.19123 0.19533 0.20081 0.20247 0.20403 0.20978 0.22951 0.23155 0.23693 0.24201 0.24876 0.25208 0.25468 0.25880 0.26174 0.26517 0.26946 0.27370 0.28181 0.28605 0.29036 0.30168 0.30234 0.30634 0.31146 0.32145 0.32471 0.32695 0.32874 0.33851 0.34202 0.34733 0.34809 0.35367 0.35485 0.35732 0.35953 0.36455 0.37146 0.37433 0.37783 0.37835 0.38626 0.38868 0.38974 0.39202 0.39505 0.39645 0.40278 0.40870 0.41068 0.41281 0.42061 0.42288 0.43237 0.43383 0.43819 0.44434 0.44731 0.45242 0.45885 0.47341 0.47386 0.48259 0.49216 0.50538 0.50959 0.52014 0.53257 0.53675 0.56084 0.56915 0.57478 0.58339 0.59680 0.60573 0.60933 0.61176 0.61659 0.62536 0.62649 0.63896 0.64967 0.65206 0.65669 0.69758 0.70274 0.70807 0.71578 0.72232 0.72716 0.75705 0.76536 0.77655 0.78852 0.81302 0.82520 0.85410 0.86160 0.86540 0.88082 0.88515 0.89498 0.90737 0.90854 0.92109 0.92959 0.93089 0.94226 0.95470 0.96919 0.97311 0.98307 0.98558 1.00684 1.02101 1.03271 1.04347 1.04615 1.05321 1.07164 1.09150 1.09944 1.11358 1.12371 1.13889 1.14543 1.15524 1.16479 1.16596 1.20502 1.22164 1.24289 1.25405 1.28386 1.29972 1.31096 1.35760 1.42577 1.45961 1.46786 1.47451 1.51394 1.69990 1.70254 1.80255 22.24960 22.29717 22.32819 22.48426 22.48994 22.51460 22.53803 22.54108 22.55025 22.57363 22.57911 22.58944 22.64252 22.64976 22.66180 22.66560 22.67642 22.71686 22.75810 22.76168 22.78467 31.50266 31.52212 41.55462 41.56177 41.56674 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 O N N C 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 -0.259617 -0.253991 -0.242076 -0.490780 -0.533973 0.322192 0.270715 -0.470709 -0.300004 0.352352 -0.385468 0.137431 0.122101 0.246759 0.261712 -0.345279 -0.355143 -0.347768 -0.353329 -0.224079 -0.240078 -0.224689 -0.239376 -0.226369 -0.226506 -0.536732 0.324437 0.266236 0.320787 0.307665 0.244779 0.275759 0.220913 0.276845 0.213662 0.234031 0.232617 0.234693 0.232480 0.234224 0.234955 0.220174 0.221932 0.246517 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 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.259617 -0.253991 -0.242076 -0.169994 -0.226307 0.322192 0.270715 -0.146271 -0.033768 0.352352 -0.140689 0.137431 0.122101 0.246759 0.261712 -0.069520 -0.134230 -0.070923 -0.139668 0.009952 -0.007461 0.010004 -0.006896 0.007855 0.008449 0.151890 0.00000 1.58504640e+00 7.42165114e-02 6.15901281e-01 3.64741102e+02 3.10145359e+01 2.97840960e+02 -1.77978192e+01 2.71172368e+01 1.60307952e+02 -3.5682 -0.0009 -0.0007 -0.0005 3.4768 3.8104 16.0489 21.6804 27.1706 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 15.9103 21.6413 27.1158 37.1397 41.6674 48.3592 78.8514 87.3330 94.7239 127.6553 134.9753 154.9309 178.9394 201.3593 224.0702 240.3584 244.7785 275.3495 290.3807 311.8970 358.7898 395.0670 401.5039 402.4792 412.0338 414.9587 455.5959 465.1224 477.5431 495.7916 550.4662 558.1813 592.4808 612.8391 614.4921 615.3106 654.8218 670.4778 683.3949 686.7876 702.1253 702.5514 712.1679 723.4941 739.1406 786.8527 791.9737 794.6288 804.1154 852.5984 855.0845 869.3052 876.9487 900.0698 916.7959 932.3800 934.6907 936.8924 984.6432 985.2490 989.0708 989.3667 1006.5960 1007.0356 1011.4188 1023.1313 1024.5275 1064.8359 1076.2927 1087.2676 1093.5966 1112.3367 1132.3732 1149.9939 1174.1217 1174.2021 1187.9557 1191.9557 1193.4007 1208.8152 1239.4101 1249.5642 1279.5675 1296.2935 1318.6879 1321.1537 1375.6711 1384.2610 1384.5996 1429.1705 1432.0565 1433.6886 1444.4206 1457.0798 1462.0323 1467.1966 1473.5383 1482.7965 1484.7718 1516.5168 1575.6058 1576.8950 1589.6733 1608.9626 1609.0372 1610.5377 1612.1576 1631.6681 2959.8689 3047.7769 3112.4566 3115.7792 3126.2699 3132.8317 3132.8572 3145.7296 3146.0730 3158.9877 3159.1504 3164.0240 3170.2768 3170.5044 3185.7795 3206.4062 3505.7884 3508.7251 4.9759 5.6585 4.5314 4.9405 4.8603 5.3450 4.9990 5.4162 3.9894 5.3527 4.5667 5.0847 5.3342 4.0709 1.9414 3.6887 2.4880 4.8576 5.6698 8.4311 6.0618 4.5944 2.8329 2.9367 4.8622 5.1370 3.0768 4.6753 4.7415 4.5369 3.0110 1.6283 4.4160 5.2085 6.1427 5.0985 5.9989 5.9546 4.6280 5.1930 1.5316 1.5291 2.1339 6.0646 1.5950 2.6877 2.3834 1.6161 3.6528 1.2915 1.2819 5.6331 4.3439 1.6000 4.4715 1.3877 1.4546 1.5333 1.4524 1.5281 5.0192 4.2193 1.3482 1.3457 3.4012 2.6692 2.4497 3.1378 2.0198 1.6447 2.0233 1.2594 1.7078 1.5486 1.0589 1.0601 1.9825 1.1222 1.1397 1.6469 2.9409 3.0534 1.5551 2.9630 1.3407 1.4226 6.0493 8.9148 8.9952 2.0572 2.1052 1.8955 1.8875 2.1253 2.1848 1.0504 1.1591 2.3100 2.3264 2.6295 6.6374 6.1917 5.3270 5.7451 6.0397 6.0069 6.5376 7.3228 1.0330 1.1040 1.0881 1.0880 1.0993 1.0868 1.0866 1.0917 1.0918 1.0955 1.0956 1.0881 1.1008 1.1007 1.0964 1.0927 1.0756 1.0754 0.0007 0.0016 0.0020 0.0040 0.0050 0.0074 0.0183 0.0243 0.0211 0.0514 0.0490 0.0719 0.1006 0.0972 0.0574 0.1256 0.0878 0.2170 0.2817 0.4832 0.4598 0.4225 0.2691 0.2803 0.4863 0.5212 0.3763 0.5959 0.6371 0.6571 0.5376 0.2989 0.9133 1.1525 1.3666 1.1373 1.5156 1.5771 1.2735 1.4432 0.4449 0.4447 0.6377 1.8703 0.5134 0.9804 0.8808 0.6012 1.3916 0.5531 0.5522 2.5081 1.9683 0.7637 2.2144 0.7108 0.7487 0.7930 0.8297 0.8739 2.8930 2.4334 0.8049 0.8041 2.0500 1.6463 1.5150 2.0963 1.3785 1.1455 1.4257 0.9181 1.2902 1.2066 0.8600 0.8611 1.6484 0.9394 0.9563 1.4178 2.6617 2.8090 1.5001 2.9335 1.3736 1.4630 6.7451 10.0646 10.1603 2.4756 2.5437 2.2955 2.3202 2.6585 2.7516 1.3322 1.4828 2.9924 3.0217 3.5630 9.7083 9.0713 7.9314 8.7628 9.2129 9.1799 10.0111 11.4865 5.3323 6.0420 6.2104 6.2230 6.3302 6.2843 6.2833 6.3650 6.3668 6.4412 6.4425 6.4180 6.5187 6.5191 6.5561 6.6188 7.7888 7.8001 4.6722 0.5171 0.3047 2.0265 3.5438 1.8542 4.0454 4.2926 2.3449 4.9427 2.8365 0.6024 0.4709 3.7900 0.1929 1.8039 1.5199 9.4591 4.8545 4.6134 2.5919 1.8523 0.2622 0.2467 2.6178 0.3884 13.4138 3.2626 8.8994 1.1123 57.1506 123.0392 3.0221 3.4680 1.1558 2.4753 8.3143 17.5085 5.1194 10.8251 41.4644 122.8127 33.2596 10.7233 29.5895 7.8929 28.5961 33.6001 9.8055 0.9152 0.8271 12.2102 8.7751 32.4591 4.0664 1.5577 4.5624 4.3154 1.3819 2.4519 0.7436 0.9643 3.6174 2.3927 62.7540 12.2537 26.0411 36.4662 16.0066 28.2070 2.0359 0.1954 32.4371 26.1532 1.5498 2.1334 122.5672 10.6522 25.0715 9.0605 192.4810 188.3761 100.2873 1.7607 1.7486 0.4652 6.8942 0.6499 0.8006 281.4861 0.5935 41.5840 270.0216 53.8412 160.8309 13.6494 67.2425 92.8809 8.1116 451.3734 62.5474 61.4413 60.4997 24.5121 15.3763 8.6013 72.3936 129.4917 82.2869 47.8383 17.8325 14.0973 25.7652 1.1400 0.8866 19.9428 19.8885 13.6529 13.8243 10.1182 19.9751 25.1057 3.7300 8.0355 13.9929 31.1442 8 8 8 7 7 6 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 0.00 0.03 -0.01 0.07 -0.03 0.21 0.03 -0.16 0.09 0.01 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