Gaussian 09 GINC-KIMIK2074 CBGUSER 000286262 EM64L-G09RevD.01 27-Mar-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 367.1467999999997 0 1 AuxInfo=1/0/N:18,26,14,25,13,24,15,16,8,9,10,22,20,11,23,12,21,7,19,17,1,2,5,6,4,3/E:(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:48ClClNNN2N2C3CCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s10;s11;s7;s12s13;s1s8;s2s9;s4;s11;s6s17;s5s12;s5;s17s21;s4s6;s19;s21s24;s23;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s4;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7971.inp" -scrdir="/scratch/" chk=000286262.chk nprocshared=4 mem=3GB #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 000286262 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 23 24 24 25 26 26 26 15 16 7 8 9 17 23 43 20 21 19 23 10 13 15 27 28 16 29 30 11 31 12 18 14 20 14 32 33 34 35 36 37 19 22 38 39 40 24 41 22 25 42 26 25 44 45 46 47 48 1.792 1.7918 1.3981 1.4797 1.4795 1.4075 1.4318 1.0006 1.299 1.4272 1.4134 1.3414 1.4174 1.4194 1.53 1.1185 1.1178 1.5303 1.1182 1.1178 1.396 1.0854 1.415 1.4967 1.4093 1.4694 1.3868 1.085 1.0966 1.1088 1.1062 1.1085 1.1059 1.4391 1.4015 1.1005 1.0982 1.0993 1.4071 1.1043 1.3975 1.4285 1.0828 1.4769 1.3825 1.0895 1.0902 1.1065 1.1 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 7 7 8 17 17 23 20 19 3 3 10 3 3 3 15 15 27 3 3 3 16 16 29 7 7 11 10 10 12 11 11 14 7 7 14 12 12 13 1 1 1 8 8 34 2 2 2 9 9 36 4 4 19 11 11 11 38 38 39 6 6 17 5 5 12 5 5 22 17 17 21 4 4 6 19 19 25 21 21 24 23 23 23 46 46 47 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 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 8 9 9 23 43 43 21 23 10 13 13 15 27 28 27 28 28 16 29 30 29 30 30 11 31 31 12 18 18 14 20 20 14 32 32 13 33 33 8 34 35 34 35 35 9 36 37 36 37 37 19 22 22 38 39 40 39 40 40 17 24 24 12 41 41 22 25 25 21 42 42 6 26 26 25 44 44 24 45 45 46 47 48 47 48 48 121.6887 121.8153 116.4763 106.5154 126.1137 127.3642 122.1647 106.2769 120.6295 120.5888 118.7813 112.0565 109.6134 109.4555 109.3923 110.6768 105.4304 111.7674 109.8012 109.6159 109.4196 110.618 105.4235 120.8325 120.2165 118.946 120.253 118.6773 121.0681 118.5162 121.4259 120.0577 119.8021 121.0031 119.1937 121.811 118.791 119.398 110.0086 107.3565 107.2225 112.1738 111.4586 108.4117 109.9847 107.3337 107.2154 112.1039 111.4609 108.5362 105.7218 132.1378 122.1392 111.1813 112.8242 111.5931 106.5768 107.6487 106.7006 109.6924 130.383 119.9236 120.2886 124.2869 115.4235 121.2865 116.5452 121.9986 116.4377 121.5978 121.9456 111.7932 121.2119 126.9949 118.2152 119.7733 122.0112 121.2796 118.2527 120.4644 110.4081 112.122 112.043 106.8696 106.8114 108.3104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 23 23 43 43 17 17 43 43 21 21 20 20 23 23 19 19 3 3 13 13 3 3 10 10 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 31 31 10 10 18 18 10 10 10 12 12 12 11 11 20 20 11 11 14 14 7 7 32 32 4 4 22 22 4 4 19 19 6 6 17 17 5 5 25 25 5 5 22 22 4 4 4 6 6 6 19 19 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 23 23 23 23 20 20 21 21 19 19 23 23 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 18 18 18 18 18 18 14 14 14 14 20 20 20 20 14 14 14 14 19 19 19 19 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 25 25 25 25 10 13 10 13 15 27 28 15 27 28 16 29 30 16 29 30 19 22 19 22 6 26 6 26 12 41 22 25 17 24 4 26 11 31 11 31 14 32 14 32 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 12 18 12 18 14 20 14 20 38 39 40 38 39 40 13 33 13 33 5 41 5 41 12 33 12 33 6 24 6 24 21 42 21 42 25 44 25 44 17 42 17 42 24 45 24 45 46 47 48 46 47 48 21 45 21 45 178.7895 -1.4459 0.4621 -179.7732 -82.3213 39.3269 154.5053 96.0908 -142.2609 -27.0825 -84.2706 37.3492 152.7152 97.3194 -141.0608 -25.6948 -0.0117 -179.6026 -179.1246 1.2845 0.1134 -179.9493 179.2117 -0.8509 -178.2483 2.1289 60.0769 -124.5657 0.1552 -179.4784 -0.165 179.9021 179.6837 -1.1406 -0.0851 179.0906 -179.5947 0.0272 0.1743 179.7961 -79.4214 40.0009 161.7817 158.8036 -81.7741 40.0067 43.0604 162.4827 -75.7365 -79.3742 39.9581 161.8518 158.7861 -81.8816 40.0121 43.0689 162.4011 -75.7052 -0.3796 179.1645 -179.5657 -0.0215 0.7417 -179.4153 -178.7914 1.0516 -119.2864 0.3864 120.5113 60.2539 179.9267 -59.9484 -0.6614 179.2999 179.4934 -0.5453 -164.7526 14.9023 15.0879 -165.2571 0.2052 -179.7558 -179.4235 0.6154 -0.0868 179.5912 179.555 -0.7671 -179.5432 -1.0915 0.9218 179.3735 179.7311 -0.0676 0.1292 -179.6696 174.6094 -3.8365 -0.4926 -178.9385 -175.4305 3.9098 -0.109 179.2314 -179.5832 -60.5395 61.4977 0.344 119.3877 -118.5751 0.291 -179.0349 -179.9151 0.759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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 48 48 48 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= 21736 NPrTT= 108490 LenC2= 15677 LenP2D= 47409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.56D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00359 0.00366 0.00733 0.00827 0.00859 0.00928 0.01048 0.01072 0.01241 0.01353 0.01426 0.01529 0.01609 0.01702 0.01737 0.01776 0.01818 0.01835 0.01870 0.01889 0.01941 0.01950 0.01985 0.02017 0.02047 0.02078 0.02092 0.02127 0.02139 0.02177 0.02336 0.02578 0.03287 0.04613 0.04763 0.05011 0.05391 0.05437 0.05532 0.05646 0.05668 0.07116 0.07209 0.07254 0.07637 0.09572 0.09702 0.13059 0.13279 0.14353 0.15601 0.15813 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16057 0.16098 0.16140 0.20641 0.21607 0.22037 0.22137 0.22371 0.22443 0.22598 0.23056 0.23382 0.23499 0.23771 0.24118 0.24675 0.24715 0.24930 0.24995 0.24999 0.25000 0.25169 0.25259 0.25708 0.26780 0.29111 0.29817 0.30517 0.31760 0.31920 0.31984 0.32169 0.32787 0.32796 0.32910 0.32965 0.33017 0.33047 0.33222 0.33629 0.33667 0.33701 0.33789 0.33921 0.34062 0.34692 0.34775 0.34789 0.34887 0.34967 0.35244 0.35378 0.35557 0.35810 0.36197 0.38772 0.40051 0.40351 0.41085 0.41345 0.41788 0.41951 0.43130 0.43725 0.43808 0.44362 0.45199 0.45312 0.46938 0.47493 0.47625 0.49028 0.54618 0.67297 RFO step: Lambda=-2.95124349D-07. 1 2 3 0.00160848 0.00000106 0.00000000 0.00000078 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.58234 3.58157 2.65491 2.78043 2.77852 2.65390 2.66137 1.92417 2.48809 2.67971 2.67355 2.54045 2.70492 2.70948 2.90181 2.09551 2.08324 2.90174 2.09603 2.08317 2.66481 2.06791 2.70753 2.87685 2.69131 2.76950 2.64181 2.06595 2.06930 2.07709 2.08114 2.07723 2.08128 2.71720 2.65748 2.09004 2.08476 2.09071 2.67332 2.09628 2.69330 2.71209 2.07042 2.83061 2.65416 2.06729 2.06758 2.07916 2.09087 2.09079 2.11371 2.11730 2.05207 1.88304 2.20625 2.19390 2.12111 1.83959 2.12091 2.11848 2.04379 2.00063 1.92148 1.89424 1.88204 1.91307 1.84622 1.99983 1.92121 1.89522 1.88222 1.91290 1.84636 2.13958 2.09668 2.04690 2.08496 2.07225 2.12598 2.06101 2.12978 2.09238 2.10369 2.11142 2.06808 2.13329 2.04677 2.10311 1.93277 1.83392 1.83517 1.97145 1.94564 1.93688 1.93248 1.83337 1.83521 1.97070 1.94615 1.93791 1.82212 2.31588 2.14511 1.94941 1.93462 1.95204 1.87662 1.87028 1.87712 1.92712 2.27054 2.08519 2.13146 2.11261 2.03882 2.14855 2.03446 2.09922 2.04249 2.13481 2.10494 1.95289 2.13769 2.19260 2.06469 2.09796 2.12045 2.12910 2.04350 2.11056 1.89415 1.95283 1.95270 1.89095 1.89063 1.88077 3.12266 -0.01806 -0.00349 3.13898 -1.36462 0.76056 2.77368 1.76209 -2.39592 -0.38280 -1.38415 0.74048 2.75417 1.77236 -2.38619 -0.37250 0.00606 3.13494 -3.13843 -0.00956 -0.00596 3.13333 3.13851 -0.00538 -3.06600 0.10236 0.61308 -2.57552 0.00099 -3.11202 0.00301 -3.13620 -3.13124 0.00291 0.00952 -3.13952 3.13863 -0.00479 -0.00212 3.13764 -1.18258 0.86895 3.06389 2.95406 -1.27760 0.91734 0.95214 3.00366 -1.08458 -1.18962 0.86053 3.05667 2.94777 -1.28526 0.91088 0.94568 2.99583 -1.09122 -0.00953 3.13065 3.13931 -0.00369 0.00200 3.13982 -3.13814 -0.00031 -2.09332 -0.00100 2.09371 1.04683 3.13914 -1.04933 0.00525 3.14138 -3.13267 0.00346 -3.08502 0.03088 0.05274 -3.11455 -0.00517 -3.14112 3.13821 0.00226 -0.00446 3.11203 -3.13492 -0.01843 -3.12179 -0.02679 0.00513 3.10013 3.11444 -0.01375 0.00361 -3.12458 3.11503 0.01919 0.02212 -3.07372 -3.13365 0.01413 -0.03766 3.11013 -3.13718 -1.05161 1.06091 0.00179 2.08736 -2.08331 0.02383 -3.12419 -3.13134 0.00382 -0.00006 -0.00006 0.00007 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00009 -0.00001 -0.00003 0.00002 -0.00001 0.00007 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00015 -0.00010 -0.00005 -0.00001 0.00001 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0.00013 0.00000 -0.00005 0.00000 0.00006 0.00002 0.00003 0.00001 0.00002 0.00005 0.00003 0.00006 0.00004 0.00027 0.00031 0.00035 0.00024 0.00028 0.00032 0.00026 0.00030 0.00034 0.00029 0.00032 0.00036 0.00033 0.00036 0.00039 0.00035 0.00038 0.00042 -0.00008 0.00001 -0.00009 0.00000 0.00008 0.00016 -0.00001 0.00006 -0.00016 -0.00015 -0.00015 -0.00007 -0.00006 -0.00006 -0.00001 0.00001 -0.00009 -0.00006 -0.00010 -0.00011 -0.00002 -0.00003 -0.00006 -0.00008 -0.00003 -0.00006 0.00001 0.00005 0.00005 0.00009 0.00000 -0.00008 -0.00005 -0.00013 0.00007 0.00002 0.00002 -0.00003 0.00002 0.00010 -0.00008 -0.00001 0.00009 0.00000 0.00019 0.00010 0.00009 0.00008 0.00011 0.00002 0.00001 0.00004 -0.00015 -0.00006 -0.00010 -0.00001 -0.00048 -0.00045 0.00006 -0.00003 -0.00007 -0.00005 -0.00008 0.00007 0.00010 0.00004 -0.00009 0.00000 0.00002 0.00014 0.00005 -0.00004 -0.00001 0.00016 -0.00004 0.00003 0.00003 0.00010 0.00001 0.00005 -0.00005 -0.00009 0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00001 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-0.00034 -0.00028 0.00001 -0.00002 -0.00025 -0.00028 -0.00007 0.00013 0.00019 0.00039 0.00008 0.00109 -0.00197 -0.00186 -0.00010 0.00028 0.00010 -0.00011 0.00039 0.00022 0.00011 -0.00006 -0.00037 -0.00039 -0.00009 -0.00011 0.00036 0.00027 -0.00001 0.00004 -0.00006 -0.00033 0.00007 -0.00002 -0.00029 -0.00087 -0.00095 -0.00123 -0.00064 -0.00072 -0.00099 -0.00090 -0.00098 -0.00126 -0.00003 0.00015 0.00014 0.00032 -0.00008 -0.00017 -0.00026 -0.00036 0.00143 0.00141 0.00146 0.00161 0.00159 0.00164 0.00011 0.00002 0.00020 0.00011 0.00073 -0.00025 0.00064 -0.00034 -0.00002 0.00007 0.00000 0.00009 0.00006 -0.00027 0.00008 -0.00025 0.00025 0.00025 0.00022 0.00022 -0.00023 -0.00032 0.00018 0.00008 -0.00001 -0.00001 -0.00012 -0.00012 -0.00004 -0.00023 0.00007 -0.00012 -0.00083 -0.00077 -0.00094 -0.00060 -0.00054 -0.00071 -0.00009 0.00010 0.00000 0.00020 -0.00041 -0.00039 0.00010 0.00000 -0.00007 -0.00003 -0.00005 0.00003 0.00011 0.00002 -0.00008 0.00001 -0.00001 0.00014 0.00002 -0.00002 0.00001 0.00015 -0.00002 0.00005 0.00001 0.00007 -0.00002 0.00001 -0.00005 -0.00008 -0.00001 -0.00007 -0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00009 0.00007 -0.00006 0.00013 0.00002 0.00005 -0.00010 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00048 -0.00036 -0.00012 0.00000 0.00005 -0.00005 0.00010 -0.00003 -0.00037 0.00053 -0.00016 -0.00013 0.00025 -0.00009 0.00016 -0.00011 -0.00008 -0.00017 -0.00018 0.00004 0.00010 0.00013 0.00010 0.00013 -0.00012 -0.00001 -0.00006 -0.00002 0.00007 0.00004 0.00000 -0.00004 0.00007 0.00005 -0.00012 -0.00002 -0.00007 0.00009 0.00004 0.00008 0.00020 -0.00026 0.00002 -0.00003 0.00005 0.00011 0.00014 -0.00035 0.00014 -0.00006 -0.00002 -0.00006 0.00008 -0.00005 -0.00017 0.00003 0.00011 -0.00002 0.00011 0.00004 -0.00001 -0.00004 0.00009 -0.00006 -0.00006 0.00015 -0.00010 -0.00005 -0.00003 -0.00014 0.00017 0.00001 -0.00006 0.00005 -0.00004 0.00007 -0.00002 0.00009 -0.00023 0.00014 0.00005 -0.00005 -0.00012 0.00004 0.00010 -0.00001 0.00025 0.00055 0.00047 0.00077 0.00053 0.00083 0.00082 0.00032 0.00063 0.00062 -0.00012 -0.00025 -0.00020 0.00008 -0.00005 0.00000 0.00000 -0.00007 -0.00024 -0.00031 -0.00006 0.00007 0.00017 0.00031 -0.00028 0.00075 -0.00194 -0.00173 -0.00010 0.00023 0.00010 -0.00004 0.00041 0.00025 0.00012 -0.00004 -0.00031 -0.00036 -0.00003 -0.00008 0.00062 0.00058 0.00034 0.00027 0.00022 -0.00001 0.00033 0.00029 0.00005 -0.00058 -0.00063 -0.00087 -0.00031 -0.00036 -0.00060 -0.00055 -0.00060 -0.00084 -0.00011 0.00016 0.00005 0.00031 0.00000 -0.00002 -0.00028 -0.00029 0.00127 0.00126 0.00131 0.00154 0.00153 0.00158 0.00009 0.00003 0.00011 0.00005 0.00063 -0.00035 0.00062 -0.00037 -0.00008 -0.00001 -0.00003 0.00003 0.00006 -0.00023 0.00013 -0.00016 0.00024 0.00018 0.00016 0.00009 -0.00016 -0.00030 0.00020 0.00005 0.00001 0.00009 -0.00020 -0.00013 0.00005 -0.00023 0.00025 -0.00003 -0.00074 -0.00069 -0.00083 -0.00059 -0.00053 -0.00067 -0.00025 0.00004 -0.00010 0.00019 3.58193 3.58118 2.65501 2.78044 2.77845 2.65387 2.66133 1.92420 2.48819 2.67973 2.67347 2.54047 2.70491 2.70963 2.90183 2.09549 2.08325 2.90189 2.09601 2.08322 2.66481 2.06798 2.70751 2.87686 2.69126 2.76942 2.64180 2.06588 2.06929 2.07711 2.08111 2.07724 2.08126 2.71716 2.65753 2.09005 2.08478 2.09069 2.67342 2.09634 2.69324 2.71221 2.07044 2.83067 2.65406 2.06728 2.06759 2.07915 2.09089 2.09078 2.11419 2.11694 2.05195 1.88304 2.20630 2.19384 2.12121 1.83956 2.12055 2.11902 2.04362 2.00050 1.92173 1.89416 1.88221 1.91296 1.84614 1.99967 1.92103 1.89526 1.88232 1.91303 1.84646 2.13971 2.09657 2.04688 2.08490 2.07223 2.12605 2.06105 2.12979 2.09234 2.10376 2.11147 2.06795 2.13327 2.04670 2.10320 1.93281 1.83400 1.83537 1.97118 1.94567 1.93685 1.93253 1.83348 1.83535 1.97035 1.94629 1.93785 1.82211 2.31582 2.14519 1.94936 1.93446 1.95207 1.87673 1.87026 1.87723 1.92716 2.27053 2.08515 2.13155 2.11255 2.03877 2.14870 2.03436 2.09917 2.04245 2.13467 2.10511 1.95290 2.13764 2.19264 2.06465 2.09803 2.12043 2.12919 2.04328 2.11070 1.89420 1.95278 1.95258 1.89099 1.89073 1.88076 3.12291 -0.01750 -0.00302 3.13974 -1.36409 0.76139 2.77450 1.76241 -2.39529 -0.38218 -1.38427 0.74023 2.75397 1.77244 -2.38624 -0.37251 0.00606 3.13487 -3.13867 -0.00987 -0.00603 3.13341 3.13868 -0.00507 -3.06628 0.10311 0.61114 -2.57725 0.00089 -3.11179 0.00311 -3.13624 -3.13083 0.00315 0.00963 -3.13956 3.13832 -0.00515 -0.00215 3.13757 -1.18195 0.86953 3.06423 2.95433 -1.27738 0.91733 0.95247 3.00395 -1.08453 -1.19020 0.85990 3.05579 2.94747 -1.28562 0.91028 0.94513 2.99523 -1.09206 -0.00963 3.13081 3.13936 -0.00338 0.00199 3.13981 -3.13842 -0.00060 -2.09205 0.00026 2.09501 1.04837 3.14068 -1.04775 0.00534 3.14141 -3.13256 0.00351 -3.08439 0.03052 0.05336 -3.11491 -0.00524 -3.14114 3.13818 0.00229 -0.00439 3.11180 -3.13479 -0.01860 -3.12154 -0.02661 0.00529 3.10022 3.11429 -0.01405 0.00381 -3.12453 3.11504 0.01927 0.02192 -3.07385 -3.13361 0.01390 -0.03740 3.11010 -3.13792 -1.05230 1.06008 0.00120 2.08683 -2.08398 0.02359 -3.12414 -3.13144 0.00402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000024 0.006581 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.287711e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 23 24 24 25 26 26 26 15 16 7 8 9 17 23 43 20 21 19 23 10 13 15 27 28 16 29 30 11 31 12 18 14 20 14 32 33 34 35 36 37 19 22 38 39 40 24 41 22 25 42 26 25 44 45 46 47 48 1.8957 1.8953 1.4049 1.4713 1.4703 1.4044 1.4083 1.0182 1.3166 1.418 1.4148 1.3444 1.4314 1.4338 1.5356 1.1089 1.1024 1.5355 1.1092 1.1024 1.4102 1.0943 1.4328 1.5224 1.4242 1.4656 1.398 1.0933 1.095 1.0991 1.1013 1.0992 1.1014 1.4379 1.4063 1.106 1.1032 1.1064 1.4147 1.1093 1.4252 1.4352 1.0956 1.4979 1.4045 1.094 1.0941 1.1002 1.1064 1.1064 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 7 7 8 17 17 23 20 19 3 3 10 3 3 3 15 15 27 3 3 3 16 16 29 7 7 11 10 10 12 11 11 14 7 7 14 12 12 13 1 1 1 8 8 34 2 2 2 9 9 36 4 4 19 11 11 11 38 38 39 6 6 17 5 5 12 5 5 22 17 17 21 4 4 6 19 19 25 21 21 24 23 23 23 46 46 47 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 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 8 9 9 23 43 43 21 23 10 13 13 15 27 28 27 28 28 16 29 30 29 30 30 11 31 31 12 18 18 14 20 20 14 32 32 13 33 33 8 34 35 34 35 35 9 36 37 36 37 37 19 22 22 38 39 40 39 40 40 17 24 24 12 41 41 22 25 25 21 42 42 6 26 26 25 44 44 24 45 45 46 47 48 47 48 48 121.1067 121.3125 117.5752 107.8901 126.4086 125.7011 121.5308 105.4006 121.5194 121.3802 117.1004 114.6274 110.0928 108.5321 107.8332 109.6108 105.7806 114.5819 110.0774 108.5881 107.8431 109.6011 105.7886 122.5891 120.1311 117.2786 119.4593 118.7309 121.8097 118.0872 122.0276 119.8848 120.5325 120.9752 118.4922 122.2286 117.2715 120.4991 110.7397 105.0759 105.1476 112.9556 111.4772 110.975 110.7228 105.0445 105.1499 112.9129 111.506 111.034 104.3999 132.6902 122.906 111.6928 110.8457 111.8434 107.5225 107.1589 107.5511 110.4158 130.0926 119.4724 122.1238 121.0435 116.816 123.1027 116.5659 120.2764 117.026 122.3154 120.6042 111.8924 122.4809 125.6266 118.2983 120.2043 121.4928 121.9885 117.0842 120.9264 108.5267 111.8887 111.8813 108.3435 108.3251 107.7603 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 23 23 43 43 17 17 43 43 21 21 20 20 23 23 19 19 3 3 13 13 3 3 10 10 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 31 31 10 10 18 18 10 10 10 12 12 12 11 11 20 20 11 11 14 14 7 7 32 32 4 4 22 22 4 4 19 19 6 6 17 17 5 5 25 25 5 5 22 22 4 4 4 6 6 6 19 19 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 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 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 23 23 23 23 20 20 21 21 19 19 23 23 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 18 18 18 18 18 18 14 14 14 14 20 20 20 20 14 14 14 14 19 19 19 19 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 25 25 25 10 13 10 13 15 27 28 15 27 28 16 29 30 16 29 30 19 22 19 22 6 26 6 26 12 41 22 25 17 24 4 26 11 31 11 31 14 32 14 32 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 12 18 12 18 14 20 14 20 38 39 40 38 39 40 13 33 13 33 5 41 5 41 12 33 12 33 6 24 6 24 21 42 21 42 25 44 25 44 17 42 17 42 24 45 24 45 46 47 48 46 47 48 21 45 21 178.9152 -1.0347 -0.1999 179.8502 -78.1867 43.5769 158.9201 100.9604 -137.276 -21.9328 -79.3059 42.4265 157.8025 101.5489 -136.7188 -21.3428 0.3475 179.6188 -179.819 -0.5477 -0.3415 179.5268 179.8234 -0.3083 -175.6688 5.8648 35.1268 -147.5667 0.0569 -178.3057 0.1722 -179.6911 -179.4068 0.1666 0.5452 -179.8815 179.8305 -0.2743 -0.1215 179.7736 -67.7567 49.7871 175.548 169.2551 -73.2011 52.5598 54.5534 172.0973 -62.1419 -68.1604 49.3047 175.1342 168.8948 -73.6401 52.1894 54.1834 171.6484 -62.5221 -0.5459 179.3732 179.8693 -0.2116 0.1144 179.8987 -179.8022 -0.0178 -119.9383 -0.0574 119.9606 59.9788 179.8597 -60.1223 0.3007 179.9876 -179.4885 0.1985 -176.7587 1.7691 3.0219 -178.4503 -0.296 -179.9731 179.8063 0.1292 -0.2554 178.3059 -179.6174 -1.0561 -178.8653 -1.5349 0.294 177.6244 178.4444 -0.7877 0.2071 -179.0251 178.478 1.0992 1.2676 -176.1111 -179.545 0.8098 -2.1576 178.1972 -179.7472 -60.2528 60.7856 0.1024 119.5969 -119.3647 1.3656 -179.0027 -179.4126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 367.1467999999997 AuxInfo=1/0/N:18,26,14,25,13,24,15,16,8,9,10,22,20,11,23,12,21,7,19,17,1,2,5,6,4,3/E:(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:48ClClNNN2N2C3CCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s10;s11;s7;s12s13;s1s8;s2s9;s4;s11;s6s17;s5s12;s5;s17s21;s4s6;s19;s21s24;s23;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s4;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950592 0.000000 3.339437 3.333640 0.000000 13.740943 13.283548 11.079106 0.000000 8.801770 9.198251 6.444654 5.008838 0.000000 14.329255 14.605187 12.036436 2.296884 5.607321 0.000000 4.390406 4.405471 1.398061 9.712122 5.074656 10.654751 0.000000 2.725502 3.504947 1.479736 11.803993 7.125048 12.697732 2.513494 0.000000 3.493998 2.725134 1.479496 12.021225 7.510910 13.038068 2.514828 2.516067 0.000000 5.364382 4.939496 2.445999 9.229038 4.830833 10.225621 1.417425 3.813059 2.900443 0.000000 6.546494 6.210498 3.723306 7.919005 3.677275 8.899710 2.446633 4.960088 4.296265 1.395951 0.000000 6.918336 6.937384 4.233393 6.972625 2.402447 7.871587 2.835360 5.167779 5.167433 2.437498 1.415032 0.000000 4.922469 5.386373 2.447246 8.951556 4.231176 9.804442 1.419428 2.898089 3.815480 2.441563 2.816666 2.443338 0.000000 6.179135 6.556274 3.707583 7.600430 2.848737 8.421130 2.427898 4.284884 4.942708 2.791396 2.427478 1.409326 1.386806 0.000000 1.792005 4.809573 2.496157 12.276387 7.393627 12.910357 3.279013 1.529983 3.395323 4.532035 5.569487 5.657206 3.418396 4.699131 0.000000 4.802113 1.791777 2.491945 12.173009 8.040138 13.425591 3.293123 3.402918 1.530263 3.435742 4.724830 5.671785 4.550946 5.570770 4.621470 0.000000 12.499276 12.376118 9.969396 1.407480 3.707028 2.332258 8.589738 10.678159 10.949743 8.149449 6.839220 5.816353 7.792766 6.417003 11.054627 11.229745 0.000000 7.672105 7.062599 4.933907 7.776170 4.227417 8.788040 3.804069 6.285162 5.171434 2.488779 1.496701 2.535413 4.313054 3.812144 6.894570 5.424410 6.803217 0.000000 12.916994 13.284126 10.650479 2.269306 4.211541 1.413361 9.271169 11.311069 11.664654 8.870571 7.562975 6.500661 8.418472 7.035674 11.507837 12.098903 1.439114 7.540479 0.000000 8.306049 8.327316 5.702577 5.582930 1.298957 6.440206 4.304576 6.597441 6.607152 3.790800 2.515885 1.469401 3.778497 2.493956 7.019007 7.043982 4.401478 2.953779 5.085259 0.000000 10.201484 10.549226 7.861026 3.751782 1.427209 4.183073 6.483176 8.546708 8.893670 6.144254 4.894980 3.738065 5.650763 4.265636 8.796567 9.370432 2.379295 5.146454 2.789504 2.387062 0.000000 11.179910 10.979422 8.581799 2.567477 2.461999 3.663029 7.204907 9.310463 9.562772 6.782636 5.497780 4.449581 6.433380 5.066274 9.738632 9.838470 1.401471 5.579794 2.486169 3.068571 1.397481 0.000000 14.755621 14.584058 12.241646 1.431819 5.955710 1.341430 10.862472 12.939110 13.207334 10.389511 9.058219 8.082905 10.057172 8.682863 13.301807 13.444220 2.275275 8.886698 2.204496 6.653905 4.576848 3.661474 0.000000 12.059251 12.906714 10.058612 3.604107 3.712810 2.560152 8.704529 10.671026 11.100697 8.375620 7.123802 6.027127 7.822143 6.472956 10.703426 11.698525 2.463974 7.214282 1.407073 4.705232 2.450020 2.886809 3.586398 0.000000 10.688894 11.581430 8.687814 4.155105 2.428921 3.758360 7.341244 9.303704 9.741037 7.053898 5.845451 4.711683 6.463711 5.125999 9.338179 10.377455 2.778752 6.073514 2.393867 3.469599 1.428464 2.471656 4.549597 1.382510 0.000000 16.179782 15.812973 13.593740 2.534364 7.388677 2.522890 12.220876 14.298400 14.536528 11.721306 10.388382 9.455523 11.432904 10.069612 14.712027 14.695900 3.683907 10.147741 3.651050 8.035095 6.030553 5.026527 1.476903 4.997117 6.019715 0.000000 3.685596 3.925020 2.133458 11.262720 6.741568 12.212563 2.700386 1.118454 3.375595 4.081014 5.033009 4.984545 2.605561 3.923267 2.174431 3.981151 10.178595 6.446120 10.851126 6.335934 8.132568 8.827119 12.409427 10.275161 8.937662 13.741351 0.000000 2.792196 2.772846 2.130950 12.732944 8.153170 13.716132 3.388117 1.117803 2.586030 4.553020 5.795804 6.127449 3.928299 5.307159 2.190450 3.176673 11.650306 7.034811 12.338530 7.570286 9.571074 10.271113 13.906688 11.740348 10.376443 15.241569 1.779242 0.000000 3.906114 3.685241 2.135467 11.824023 7.326749 12.759326 2.695705 3.371878 1.118223 2.601699 3.922820 4.976694 4.076778 5.005737 3.966169 2.174858 10.731754 4.574561 11.391957 6.346774 8.665111 9.373156 12.969131 10.795563 9.452345 14.306697 4.233240 3.616720 0.000000 2.759334 2.790817 2.132790 13.035395 8.410869 13.978080 3.385386 2.583044 1.117806 3.926614 5.314518 6.123093 4.549495 5.774013 3.166547 2.189949 11.929928 6.196593 12.590206 7.574457 9.811642 10.547206 14.196859 11.957848 10.585195 15.546297 3.616275 2.352664 1.778979 0.000000 5.420538 4.640746 2.689160 9.996640 5.778835 11.030928 2.176202 4.165531 2.540294 1.085438 2.143255 3.414272 3.430471 3.876725 4.920256 2.937881 8.962310 2.664399 9.700077 4.656918 7.033285 7.618190 11.165110 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4.241124 8.333704 4.524912 6.978717 5.927521 3.265056 2.187588 2.916020 4.893367 4.246088 7.407818 6.271038 6.236280 1.106001 7.177278 3.004830 4.965277 5.060318 8.222060 7.119714 6.106013 9.406951 7.204486 7.781486 5.266922 6.902763 3.441914 5.963978 5.000736 6.796462 8.423409 5.615248 6.674074 0.000000 7.394057 6.565813 4.922219 8.284976 5.413379 9.793764 4.032208 6.355330 4.816979 2.600933 2.174845 3.490807 4.848078 4.624679 7.053451 4.865041 7.573259 1.103209 8.638778 4.098566 6.304297 6.326903 9.569902 8.625895 7.548882 10.699280 6.677452 6.964260 4.158331 5.826725 2.272217 5.924867 5.590039 6.690355 8.106261 4.180447 5.123131 1.781863 0.000000 8.451533 7.309330 5.692203 6.630843 4.271527 8.266803 4.532443 6.997055 5.935423 3.267071 2.189735 2.919450 4.901272 4.251151 7.749962 5.874790 5.984806 1.106354 7.155130 3.008919 4.958838 4.753577 7.960341 7.296455 6.315475 9.072856 7.046766 7.712640 5.504012 7.013439 3.441457 5.972797 5.005899 7.286854 8.716781 4.986725 6.322176 1.780240 1.782474 0.000000 8.769924 8.619785 6.353766 5.027268 2.114346 6.242400 4.969100 7.381045 7.053059 4.137866 2.735282 2.201191 4.668143 3.479615 7.813521 7.355888 4.049204 2.599085 5.002477 1.109301 2.645190 2.746425 6.211728 4.959767 3.941628 7.517767 7.251532 8.314130 6.703262 8.065338 4.809385 5.602602 3.771149 7.087687 8.659979 6.560713 8.017964 2.416807 3.692185 2.398241 0.000000 10.844331 10.112245 8.226745 2.946228 2.768395 4.538217 6.849900 9.130159 9.002631 6.152414 4.814104 4.085375 6.333535 5.040459 9.670723 9.085659 2.196654 4.611547 3.498348 2.789761 2.195816 1.095617 4.250309 3.993272 3.476094 5.492586 8.781002 10.039295 8.791875 10.046484 6.832558 7.111758 4.953691 8.971082 10.401402 8.161658 9.783686 4.553330 5.621519 3.937773 2.357214 0.000000 13.785581 12.876285 11.170063 1.018227 5.454420 3.251399 9.801060 12.088397 11.879307 9.025304 7.667441 7.035773 9.291613 7.981129 12.627464 11.856298 2.169466 7.173788 3.239325 5.689030 4.337838 2.969992 2.166530 4.537048 4.948469 2.840702 11.709398 12.982993 11.618498 12.941804 9.601990 10.034710 7.784975 11.902696 13.340417 10.877745 12.476585 6.962471 8.065576 6.372719 5.107865 2.965977 0.000000 12.561014 13.561799 10.945260 4.425207 4.611965 2.879462 9.620336 11.393207 12.072693 9.423166 8.229733 7.000256 8.572642 7.242577 11.310800 12.657442 3.459712 8.495433 2.180632 5.742159 3.479931 3.992339 4.119399 1.093961 2.185115 5.408160 10.960077 12.467466 11.884418 12.909895 10.342411 8.908180 6.498259 10.342491 11.758535 11.970259 13.503729 8.037552 9.582654 8.319856 5.953504 5.087076 5.418511 0.000000 10.048925 11.226591 8.495339 5.251666 2.584359 4.721709 7.212613 8.885597 9.677025 7.172835 6.123131 4.801132 6.110152 4.832344 8.772678 10.355324 3.880953 6.696681 3.424388 3.800082 2.164874 3.448653 5.604810 2.179292 1.094117 7.081415 8.479861 9.967979 9.544025 10.466852 8.156046 6.411823 4.057221 7.808793 9.229768 9.755340 11.239951 6.357757 7.771856 6.718567 4.369609 4.350057 6.037472 2.538312 0.000000 16.692023 16.427184 14.418467 3.429029 8.060009 2.631045 13.020008 15.184862 15.275702 12.389650 11.009022 10.155130 12.284609 10.895839 15.487467 15.433859 4.385111 10.635466 3.982446 8.704581 6.659677 5.782587 2.121685 5.193705 6.396060 1.100243 14.749883 16.165086 14.999175 16.288127 13.067945 12.876521 10.432882 14.633515 16.093747 14.509788 16.113140 10.219294 11.587069 9.991393 8.300628 6.351290 3.878493 5.370893 7.351941 0.000000 16.279924 15.758209 13.879129 2.892457 7.827190 3.257465 12.487210 14.786736 14.593159 11.692321 10.295595 9.640224 11.929650 10.569745 15.184822 14.659982 4.133658 9.707544 4.264492 8.213046 6.511938 5.393365 2.168786 5.628216 6.594107 1.106443 14.434322 15.727978 14.246104 15.637627 12.252680 12.643320 10.279141 14.370919 15.886047 13.707577 15.247761 9.286759 10.570784 8.997961 7.611094 5.714284 2.945459 6.080979 7.639117 1.789130 0.000000 16.433068 15.602456 13.898066 2.895732 7.820304 3.256130 12.523783 14.701352 14.702164 11.859177 10.507767 9.732039 11.858496 10.510513 15.174012 14.693242 4.139959 10.098788 4.266921 8.342063 6.512418 5.398668 2.168658 5.620419 6.583079 1.106397 14.225361 15.620161 14.486262 15.750014 12.494909 12.481270 10.120332 14.407751 15.795668 13.710164 15.354628 9.842962 11.008538 9.316173 7.899463 5.709386 2.948660 6.066973 7.620260 1.788885 1.787500 0.000000 0.4226385 0.0476769 0.0448656 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= 287 287 287 287 287 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 108490 LenC2= 15649 LenP2D= 47222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.58D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 288 288 289 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1912.56459632355 -1912.64293038070 -0.078334057147 -1912.81014455651 -0.167214175812 -1912.19853672623 0.611607830281 -1912.88607303952 -0.687536313295 -1912.94112501971 -0.055051980193 -1912.94588901937 -0.004763999658 -1912.94644421388 -0.000555194503 -1912.94646713717 -0.000022923294 -1912.94647913437 -0.000011997205 -1912.94662833634 -0.000149201964 -1912.94664031079 -0.000011974455 -1912.94663781881 0.000002491977 -1912.94664069171 -0.000002872898 -1912.94664077756 -0.000000085850 -1912.94664077834 -0.000000000773 -1912.94664077841 -0.000000000070 -1912.94664077845 -0.000000000048 -1912.94664077838 0.000000000074 -1912.94664078 19 1.906147083848e+03 -9.163498308461e+03 3.010063472789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. -5.99668136e-01 1.77341128e+00 -4.82966138e-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 45 46 47 48 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029100489 -0.014561462 -0.019459068 -0.022892282 0.014516298 0.026508621 -0.016645862 -0.000937532 0.002323139 0.006938654 -0.033282605 -0.002089952 0.014221523 -0.007790297 0.002701283 0.003541844 0.000078812 0.000579170 -0.014924548 0.000461893 0.001738660 0.006190901 0.009372233 0.004236184 0.004715081 -0.008705381 -0.004966217 -0.000298983 -0.001300007 0.002575999 -0.002198789 0.003549255 -0.004159553 0.009749119 0.000911995 0.000143072 -0.000498097 -0.000997880 0.001833721 0.005665929 -0.004475570 0.010522181 0.026303088 0.001043643 0.021673055 0.019333081 -0.001299091 -0.028008099 0.006668822 0.000661448 -0.001053509 0.004215964 0.002287142 -0.011132428 0.006123001 0.013967938 0.000649759 -0.015324763 0.004404740 -0.001912259 -0.019833534 -0.008976704 0.002171737 0.009845975 0.007513748 -0.001011261 -0.019014029 0.002097364 0.000081750 0.015528758 -0.003252036 -0.001511835 -0.012895785 -0.001205101 0.002041296 0.016048895 -0.001957969 -0.000120086 -0.003919892 -0.002275161 -0.005586148 0.008083223 -0.005029694 -0.002277603 -0.002232164 0.002125844 0.006261837 0.008282331 0.005208759 0.000074412 -0.001286862 0.002312362 -0.004206535 -0.001279111 -0.002093599 0.004270222 0.001363797 0.000804020 -0.002347988 -0.002989789 0.004598291 0.002104802 -0.000645518 0.001558038 -0.001585826 -0.003239034 -0.004548057 -0.001307497 -0.000262177 -0.001347728 0.001487947 0.003436770 -0.001569889 -0.001828648 -0.004260013 0.000634913 -0.000245948 0.003850168 0.003103442 -0.000756263 0.006522461 -0.001186349 -0.001215600 -0.006217696 0.006111099 0.001103857 0.000101405 0.016029536 0.001167132 0.001075610 -0.002948927 -0.000457300 -0.002719412 -0.001086702 0.000545215 -0.004536688 0.000019701 0.000016764 -0.000311966 0.003964277 -0.002456450 -0.000278915 0.003490948 0.002884257 0.033282605 0.008757480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1912.96429213342 -1912.96431555710 -0.000023423686 -1912.96431402433 0.000001532767 -1912.96466205348 -0.000348029142 -1912.96467180129 -0.000009747819 -1912.96466503450 0.000006766797 -1912.96467251541 -0.000007480909 -1912.96467280454 -0.000000289137 -1912.96467280568 -0.000000001137 -1912.96467280604 -0.000000000355 -1912.96467280596 0.000000000075 -1912.96467281 11 1.905399493017e+03 -9.134761604056e+03 2.996118231862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74383 1.22404 0.97392 1.01241 1.08125 0.92728 1.79472 1.80120 1.79151 0.22844 0.22782 0.22859 0.81590 0.89886 0.77600 0.82278 0.96450 0.75223 0.74383 1.22404 0.97393 1.01240 1.08138 0.92729 1.79778 1.80117 1.78848 0.22821 0.22782 0.22881 0.85462 0.89854 0.73764 0.88326 0.96363 0.69084 1.15908 0.83118 0.80705 0.72431 0.94101 1.14451 1.00924 0.02823 0.35746 0.13312 1.15915 0.83110 0.82757 0.74035 0.97430 1.00873 1.13732 0.11392 0.22675 0.44311 1.15967 0.83038 0.87454 0.76398 0.95865 0.94963 1.03122 0.01487 0.24895 0.25340 1.15983 0.83025 0.88999 0.76422 1.01242 0.99467 0.89836 0.13201 0.10800 0.27794 1.17442 0.81405 0.76780 0.31410 0.83080 0.82579 0.90790 -0.10238 0.09425 -0.11003 1.17430 0.81426 0.73415 0.62253 0.93599 0.85870 0.85037 0.22856 0.05169 0.14748 1.17430 0.81426 0.73405 0.62259 0.91133 0.85873 0.87551 0.20065 0.05088 0.17602 1.17429 0.81397 0.74147 0.55884 0.91714 0.84748 0.88040 0.16108 0.28050 0.22319 1.17442 0.81382 0.75476 0.42705 0.91944 0.78404 0.86091 -0.10678 0.10376 -0.07810 1.17429 0.81387 0.74647 0.47440 0.89994 0.83835 0.88828 -0.10972 0.09932 -0.14040 1.17429 0.81406 0.74313 0.54641 0.92157 0.83832 0.88380 0.05229 0.24476 0.15690 1.17439 0.81390 0.75299 0.58503 0.93305 0.78221 0.88972 0.11309 0.20737 0.17599 1.17448 0.81409 0.73568 0.77226 0.86555 0.90248 0.81174 0.20334 0.11853 0.15736 1.17448 0.81409 0.73558 0.77252 0.90890 0.90245 0.76835 0.22950 0.11925 0.13194 1.17432 0.81395 0.75929 0.30388 0.91373 0.85004 0.83405 -0.14021 -0.02794 0.18315 1.17419 0.81427 0.72204 0.74158 0.93060 0.91369 0.88821 0.25040 0.21703 0.18582 1.17433 0.81395 0.75996 0.41683 0.84524 0.91586 0.84071 0.00198 0.05917 0.20328 1.17442 0.81393 0.76449 0.56913 0.92402 0.77955 0.87383 0.04999 0.21656 0.24319 1.17440 0.81406 0.76533 0.37973 0.84466 0.91286 0.81387 -0.05208 -0.08387 0.16325 1.17427 0.81408 0.73889 0.55884 0.90010 0.92137 0.82411 0.09809 0.20930 0.27214 1.17444 0.81415 0.77757 0.29042 0.85492 0.85967 0.81613 -0.06087 0.09476 0.19561 1.17437 0.81407 0.75105 0.55013 0.92350 0.91317 0.78102 0.01918 0.15803 0.22996 1.17438 0.81407 0.75110 0.55530 0.92029 0.90237 0.78962 0.07165 0.16819 0.23497 1.17416 0.81435 0.72303 0.71091 0.88692 0.93309 0.92800 0.18383 0.22966 0.20005 0.51067 0.24963 0.51018 0.21531 0.51073 0.25094 0.51009 0.21303 0.51970 0.25770 0.51890 0.25639 0.51084 0.21254 0.50981 0.19685 0.50932 0.22565 0.51014 0.19771 0.50942 0.22690 0.50761 0.25362 0.51279 0.25864 0.50832 0.26267 0.51705 0.26017 0.51349 0.24303 0.49183 0.20436 0.51297 0.24045 0.51314 0.23649 0.50488 0.22260 0.50638 0.26171 0.50640 0.26092 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 45 46 47 48 Cl Cl N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.065287 -0.063659 -0.135211 -0.462291 -0.085287 -0.067683 0.483318 -0.418027 -0.418325 -0.598363 0.346687 0.315195 -0.375546 -0.427752 -0.555509 -0.557066 0.335735 -0.837830 -0.031305 -0.409119 0.267790 -0.511210 0.183183 -0.314475 -0.381951 -0.784009 0.239699 0.274510 0.238335 0.276880 0.222598 0.224705 0.276625 0.293333 0.265030 0.292146 0.263685 0.238764 0.228567 0.229007 0.222772 0.243479 0.303805 0.246576 0.250376 0.272513 0.231909 0.232685 0.00000 -6.17222212e-01 1.74334968e+00 -1.02978797e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5688 4.4312 -2.6175 5.3803 -172.3135 -165.1516 -160.5889 24.3040 -8.6242 -15.7706 -6.2955 0.8664 5.4291 24.3040 -8.6242 -15.7706 437.8927 15.2879 -27.9316 202.1785 185.7422 -80.9079 56.0102 0.9175 -8.0684 46.7053 -27621.8990 -2380.6741 -1005.1899 1178.8188 -318.2036 25.1014 158.6770 -43.6756 218.2446 -5010.5994 -4440.9389 -532.8925 -346.0224 29.3184 19.5067 0 -1912.9646728 9.194E-9 3.023E-5 -4.6805449,0.6441345,4.0364104,18.0694166,-6.4118585,-11.7250265 C01 [X(C20H22Cl2N4)] -0.6172222 1.7433497 -1.029788 @ 0.000043541 0.000018067 0.000039077 0.000031549 -0.000018194 -0.000044450 -0.000038458 -0.000017510 -0.000013344 -0.000008891 0.000007623 0.000025276 0.000069400 -0.000064009 0.000019867 -0.000008835 -0.000041832 0.000010341 -0.000028867 0.000028225 0.000003218 0.000007606 0.000043318 0.000017163 0.000034944 -0.000052927 -0.000028851 0.000017900 -0.000012446 0.000039799 0.000011800 -0.000029023 -0.000026294 -0.000000648 -0.000004111 -0.000006968 0.000082457 -0.000032521 -0.000009247 -0.000010814 -0.000003653 0.000018445 -0.000087682 -0.000047326 -0.000061480 -0.000071670 0.000078350 0.000067417 0.000015198 -0.000011760 -0.000003681 0.000009119 0.000036626 -0.000021394 0.000033265 0.000041204 -0.000041861 -0.000109414 0.000085792 0.000003986 -0.000018265 0.000034257 0.000029895 -0.000029765 -0.000002232 -0.000020641 -0.000051596 0.000019494 -0.000002070 -0.000045434 -0.000013542 0.000035367 0.000093789 -0.000039600 -0.000022719 0.000053443 0.000007824 0.000003009 -0.000026642 0.000003131 -0.000000530 -0.000016832 -0.000017548 -0.000001556 0.000017243 -0.000009619 0.000012537 -0.000015433 -0.000003834 0.000014559 -0.000017659 0.000007863 -0.000008792 0.000037011 0.000004048 -0.000026714 0.000009507 0.000001316 -0.000010446 0.000021394 0.000012978 -0.000001045 0.000010274 0.000004782 -0.000010386 0.000008367 -0.000021146 0.000003292 0.000013093 0.000002437 0.000012649 -0.000005680 0.000001796 0.000010452 -0.000010799 0.000007265 0.000024639 0.000007031 -0.000017169 0.000007538 0.000015231 0.000000498 -0.000014846 0.000009513 0.000000971 0.000000061 0.000009341 0.000002757 -0.000002536 -0.000009892 -0.000002777 -0.000011336 -0.000012003 0.000005957 -0.000004406 -0.000008745 0.000001252 0.000003164 -0.000006480 0.000002006 -0.000000177 -0.000021517 0.000002941 -0.000005984 367.1467999999997 AuxInfo=1/0/N:18,26,14,25,13,24,15,16,8,9,10,22,20,11,23,12,21,7,19,17,1,2,5,6,4,3/E:(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:48ClClNNN2N2C3CCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s10;s11;s7;s12s13;s1s8;s2s9;s4;s11;s6s17;s5s12;s5;s17s21;s4s6;s19;s21s24;s23;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s4;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000286262 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.1467999999997 0 1 AuxInfo=1/0/N:18,26,14,25,13,24,15,16,8,9,10,22,20,11,23,12,21,7,19,17,1,2,5,6,4,3/E:(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:48ClClNNN2N2C3CCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s10;s11;s7;s12s13;s1s8;s2s9;s4;s11;s6s17;s5s12;s5;s17s21;s4s6;s19;s21s24;s23;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s4;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8656.inp" -scrdir="/scratch/" chk=000286262-Freq.chk nprocshared=4 mem=3GB #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 000286262 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000201 0.000061 0.103466 0.021710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.183564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2320.2792516642 320 736 320 102 102 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 48 48 48 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 0 0 0 0 367.1467999999997 AuxInfo=1/0/N:18,26,14,25,13,24,15,16,8,9,10,22,20,11,23,12,21,7,19,17,1,2,5,6,4,3/E:(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:48ClClNNN2N2C3CCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s10;s11;s7;s12s13;s1s8;s2s9;s4;s11;s6s17;s5s12;s5;s17s21;s4s6;s19;s21s24;s23;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s4;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.441941 0.000000 3.330046 3.332682 0.000000 13.591998 13.036486 11.126944 0.000000 8.691824 9.019582 6.530131 5.050910 0.000000 14.249206 14.383587 12.144115 2.280918 5.649936 0.000000 4.287962 4.307858 1.404920 9.736682 5.153653 10.750055 0.000000 2.830781 3.562815 1.471342 11.972297 7.187284 12.824683 2.504901 0.000000 3.550916 2.830116 1.470328 11.928099 7.585102 13.098935 2.506544 2.515870 0.000000 5.247907 4.840793 2.474929 9.052107 4.890670 10.250566 1.431380 3.825892 2.917590 0.000000 6.402363 6.088454 3.774866 7.681270 3.739256 8.903333 2.492333 4.997097 4.327262 1.410155 0.000000 6.761154 6.803968 4.290974 6.901986 2.435885 7.901065 2.886073 5.208786 5.205853 2.455331 1.432764 0.000000 4.815596 5.275166 2.475358 9.111047 4.276064 9.914015 1.433797 2.911968 3.827878 2.444275 2.845463 2.471078 0.000000 6.035208 6.416881 3.747806 7.752954 2.878446 8.517467 2.459014 4.309901 4.965445 2.796957 2.450000 1.424177 1.397987 0.000000 1.895692 4.983544 2.530979 12.403566 7.429500 13.022301 3.279776 1.535574 3.483314 4.569721 5.608876 5.664725 3.383515 4.669258 0.000000 4.974677 1.895284 2.529457 12.024521 8.062841 13.405636 3.290868 3.487869 1.535536 3.402374 4.700965 5.683897 4.584951 5.596048 4.758812 0.000000 12.369565 12.143375 10.034475 1.404385 3.743476 2.342722 8.636506 10.813820 10.920539 8.055847 6.700069 5.778253 7.919061 6.536140 11.158359 11.140258 0.000000 7.530420 6.941518 4.996466 7.321794 4.328282 8.758626 3.865395 6.336901 5.208912 2.523887 1.522361 2.582596 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12.914224 8.215086 13.841789 3.372815 1.102402 2.554523 4.558443 5.828973 6.172760 3.947214 5.339600 2.170160 3.290410 11.792245 7.076583 12.450320 7.612874 9.625854 10.409338 14.056902 11.802616 10.405653 15.437561 1.763473 0.000000 3.789721 3.796388 2.124107 11.673903 7.452367 12.854122 2.709756 3.343124 1.109172 2.666485 3.996618 5.047182 4.099565 5.048854 4.012669 2.152180 10.687539 4.663816 11.520512 6.420196 8.768190 9.307156 12.898425 11.091520 9.759818 14.194044 4.204153 3.542747 0.000000 2.937255 2.949909 2.100097 12.962996 8.497829 14.064200 3.371471 2.553096 1.102367 3.949385 5.353210 6.164741 4.555234 5.794814 3.284588 2.169977 11.921691 6.246792 12.696264 7.615023 9.879900 10.522917 14.171277 12.169052 10.792355 15.503266 3.542836 2.245678 1.763760 0.000000 5.348458 4.579581 2.726765 9.710596 5.842651 11.027612 2.195192 4.193279 2.570733 1.094291 2.144874 3.431333 3.446460 3.890943 5.003637 2.872056 8.801249 2.668203 9.738586 4.677025 7.063582 7.431024 10.973685 9.463259 8.194691 12.225981 4.652726 4.721083 2.070364 3.610391 0.000000 4.577153 5.381018 2.740584 9.796739 4.893498 10.449830 2.205552 2.579218 4.206408 3.450466 3.938188 3.444843 1.093253 2.146566 2.871769 5.024874 8.564157 5.460158 9.048588 4.647686 6.278625 7.249975 10.809342 8.294656 6.902956 12.245562 2.079393 3.619497 4.661263 4.730838 4.375783 0.000000 6.663984 7.251073 4.641089 7.445641 2.508574 7.980418 3.455400 4.957726 5.947217 3.891747 3.430488 2.157898 2.169636 1.095026 5.162160 6.589583 6.163005 4.735943 6.579227 2.672749 3.842607 4.908705 8.386259 5.836176 4.451136 9.841758 4.485320 6.003467 6.086081 6.713124 4.985523 2.475327 0.000000 2.426042 5.712402 2.776374 11.622274 6.603997 12.134724 3.051275 2.209676 3.895693 4.266799 5.100683 4.998438 2.881789 3.990464 1.099146 5.233238 10.342375 6.477239 10.720609 6.253434 7.979505 9.048857 12.586000 9.841203 8.450700 14.048685 2.613210 3.103802 4.206796 3.921559 4.854260 2.431852 4.412982 0.000000 2.428489 5.476433 3.476296 13.077656 8.074074 13.594880 4.227265 2.192983 4.413563 5.580026 6.573100 6.494117 4.115578 5.362768 1.101294 5.571578 11.807228 7.976891 12.184058 7.784945 9.451438 10.510100 14.047902 11.287276 9.902254 15.507321 2.457700 2.542551 5.041008 4.093489 6.052818 3.366241 5.688981 1.813169 0.000000 5.701732 2.425270 2.771074 11.088033 7.358311 12.555010 3.063868 3.896040 2.209177 2.907759 4.031479 5.028073 4.285088 5.093743 5.230595 1.099223 10.260696 4.628616 11.283886 6.319425 8.599895 8.877710 12.411547 11.063464 9.785359 13.613180 4.211763 3.922496 2.615942 3.102989 2.439673 4.873406 6.093028 5.542811 6.072045 0.000000 5.466372 2.428205 3.474959 12.697206 8.912654 14.154635 4.234231 4.419054 2.193367 4.129279 5.380282 6.503841 5.591509 6.552300 5.571149 1.101368 11.869830 5.814491 12.876461 7.831108 10.176751 10.488516 14.019205 12.620941 11.325561 15.215037 5.051361 4.102451 2.456177 2.545276 3.364307 6.072050 7.578978 6.073496 6.389571 1.813935 0.000000 7.874348 7.895903 5.682097 7.036419 4.241124 8.333705 4.524912 6.978717 5.927521 3.265057 2.187589 2.916021 4.893367 4.246088 7.407818 6.271038 6.236280 1.106001 7.177278 3.004831 4.965276 5.060317 8.222060 7.119714 6.106014 9.406950 7.204486 7.781486 5.266923 6.902763 3.441914 5.963979 5.000736 6.796463 8.423409 5.615248 6.674074 0.000000 7.394057 6.565814 4.922219 8.284976 5.413379 9.793764 4.032208 6.355330 4.816980 2.600933 2.174845 3.490807 4.848078 4.624678 7.053451 4.865042 7.573259 1.103209 8.638778 4.098566 6.304297 6.326902 9.569902 8.625894 7.548882 10.699279 6.677452 6.964260 4.158331 5.826725 2.272218 5.924867 5.590039 6.690356 8.106262 4.180447 5.123132 1.781862 0.000000 8.451533 7.309330 5.692204 6.630844 4.271527 8.266804 4.532443 6.997055 5.935423 3.267072 2.189736 2.919451 4.901272 4.251151 7.749962 5.874791 5.984806 1.106354 7.155130 3.008919 4.958838 4.753577 7.960342 7.296455 6.315475 9.072856 7.046766 7.712640 5.504012 7.013439 3.441458 5.972798 5.005899 7.286855 8.716781 4.986725 6.322176 1.780240 1.782474 0.000000 8.769924 8.619785 6.353766 5.027269 2.114346 6.242400 4.969100 7.381045 7.053058 4.137865 2.735281 2.201191 4.668142 3.479615 7.813520 7.355888 4.049205 2.599084 5.002477 1.109301 2.645190 2.746425 6.211729 4.959766 3.941628 7.517767 7.251531 8.314129 6.703261 8.065337 4.809385 5.602601 3.771149 7.087687 8.659979 6.560713 8.017964 2.416807 3.692185 2.398242 0.000000 10.844332 10.112246 8.226746 2.946228 2.768395 4.538217 6.849900 9.130159 9.002631 6.152414 4.814104 4.085376 6.333535 5.040459 9.670723 9.085659 2.196654 4.611546 3.498348 2.789761 2.195816 1.095617 4.250309 3.993271 3.476093 5.492585 8.781002 10.039295 8.791876 10.046483 6.832559 7.111759 4.953692 8.971083 10.401403 8.161658 9.783686 4.553330 5.621519 3.937773 2.357215 0.000000 13.785581 12.876285 11.170063 1.018227 5.454419 3.251399 9.801059 12.088396 11.879306 9.025303 7.667440 7.035774 9.291612 7.981129 12.627463 11.856299 2.169466 7.173788 3.239325 5.689029 4.337837 2.969992 2.166530 4.537047 4.948468 2.840702 11.709397 12.982993 11.618498 12.941803 9.601991 10.034710 7.784975 11.902696 13.340417 10.877745 12.476585 6.962470 8.065575 6.372719 5.107865 2.965976 0.000000 12.561014 13.561799 10.945261 4.425207 4.611965 2.879462 9.620336 11.393207 12.072692 9.423165 8.229733 7.000257 8.572641 7.242578 11.310800 12.657442 3.459712 8.495432 2.180632 5.742159 3.479931 3.992339 4.119400 1.093962 2.185114 5.408160 10.960077 12.467466 11.884418 12.909894 10.342412 8.908180 6.498260 10.342491 11.758535 11.970259 13.503729 8.037552 9.582653 8.319856 5.953504 5.087077 5.418511 0.000000 10.048925 11.226591 8.495340 5.251666 2.584359 4.721709 7.212613 8.885597 9.677024 7.172834 6.123131 4.801132 6.110151 4.832344 8.772677 10.355325 3.880953 6.696681 3.424389 3.800082 2.164874 3.448653 5.604811 2.179292 1.094118 7.081415 8.479861 9.967978 9.544025 10.466852 8.156046 6.411823 4.057221 7.808793 9.229768 9.755340 11.239951 6.357757 7.771856 6.718568 4.369609 4.350057 6.037472 2.538312 0.000000 16.692023 16.427184 14.418467 3.429029 8.060009 2.631045 13.020007 15.184862 15.275702 12.389649 11.009022 10.155131 12.284609 10.895840 15.487466 15.433859 4.385110 10.635465 3.982446 8.704581 6.659677 5.782587 2.121685 5.193705 6.396059 1.100243 14.749882 16.165086 14.999175 16.288126 13.067945 12.876521 10.432883 14.633515 16.093747 14.509788 16.113140 10.219294 11.587069 9.991393 8.300628 6.351290 3.878493 5.370894 7.351941 0.000000 16.279924 15.758209 13.879129 2.892457 7.827189 3.257465 12.487209 14.786736 14.593158 11.692321 10.295595 9.640224 11.929649 10.569745 15.184821 14.659982 4.133658 9.707544 4.264492 8.213046 6.511938 5.393365 2.168786 5.628216 6.594106 1.106444 14.434322 15.727978 14.246103 15.637627 12.252680 12.643321 10.279141 14.370919 15.886047 13.707577 15.247761 9.286759 10.570783 8.997961 7.611094 5.714284 2.945459 6.080980 7.639117 1.789130 0.000000 16.433069 15.602456 13.898067 2.895732 7.820304 3.256130 12.523783 14.701352 14.702164 11.859176 10.507767 9.732040 11.858496 10.510513 15.174012 14.693242 4.139959 10.098788 4.266921 8.342063 6.512418 5.398668 2.168657 5.620419 6.583078 1.106395 14.225361 15.620161 14.486262 15.750014 12.494910 12.481271 10.120332 14.407751 15.795668 13.710164 15.354629 9.842962 11.008538 9.316173 7.899463 5.709386 2.948660 6.066973 7.620261 1.788884 1.787500 0.000000 C20H22Cl2N4 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 0 0 0 0 367.1467999999997 AuxInfo=1/0/N:18,26,14,25,13,24,15,16,8,9,10,22,20,11,23,12,21,7,19,17,1,2,5,6,4,3/E:(7,8)(9,10)(21,22)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:48ClClNNN2N2C3CCC3C3C3C3C3CCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s3;s7;s10;s11;s7;s12s13;s1s8;s2s9;s4;s11;s6s17;s5s12;s5;s17s21;s4s6;s19;s21s24;s23;s8;s8;s9;s9;s10;s13;s14;s15;s15;s16;s16;s18;s18;s18;s20;s22;s4;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226385 0.0476769 0.0448656 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= 21736 NPrTT= 108490 LenC2= 15649 LenP2D= 47222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.58D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1912.59717678885 -1912.66088001278 -0.063703223930 -1912.82284269868 -0.161962685905 -1912.29532107229 0.527521626393 -1912.91614674527 -0.620825672978 -1912.96024064323 -0.044093897965 -1912.96398120225 -0.003740559016 -1912.96454822561 -0.000567023362 -1912.96456473488 -0.000016509272 -1912.96457219841 -0.000007463522 -1912.96462341700 -0.000051218595 -1912.96463382922 -0.000010412216 -1912.96463045029 0.000003378923 -1912.96463435490 -0.000003904603 -1912.96463447310 -0.000000118207 -1912.96463447379 -0.000000000686 -1912.96463447387 -0.000000000084 -1912.96463447388 -0.000000000007 -1912.96463447383 0.000000000053 -1912.96463447 19 1.905399713627e+03 -9.134762194730e+03 2.996118594965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652380 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= 600000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 2.03D+03 3.95D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 3.86D+02 2.15D+00. 144 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 1.08D+00 1.04D-01. 144 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 6.79D-04 1.81D-03. 98 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 1.45D-07 3.11D-05. 14 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 1.24D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 2.85D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 691 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 614.306 -3.601 235.277 -3.120 -26.485 173.034 1031.682 13.554 460.701 -13.329 -76.441 317.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7528.400S 2018-03-27T23:26:41.000+02:00 -100.69580 -100.69474 -14.04828 -14.04011 -13.98808 -13.98085 -9.96862 -9.96810 -9.96714 -9.96028 -9.95880 -9.95815 -9.94215 -9.93559 -9.93187 -9.92483 -9.91930 -9.90636 -9.90625 -9.90590 -9.90582 -9.90561 -9.90368 -9.90058 -9.89791 -9.89223 -9.17447 -9.17341 -7.00011 -6.99903 -6.98680 -6.98639 -6.98575 -6.98533 -0.93005 -0.88906 -0.84562 -0.80012 -0.78498 -0.78245 -0.77011 -0.75730 -0.71249 -0.70568 -0.69777 -0.68790 -0.66851 -0.65718 -0.63866 -0.62583 -0.59881 -0.58531 -0.56985 -0.55652 -0.54580 -0.53959 -0.52128 -0.50061 -0.48461 -0.48211 -0.47067 -0.45266 -0.43866 -0.43466 -0.42989 -0.42613 -0.40839 -0.40618 -0.40381 -0.39525 -0.39424 -0.38693 -0.38301 -0.38211 -0.37594 -0.37024 -0.36845 -0.36711 -0.36162 -0.35836 -0.34836 -0.34583 -0.33937 -0.33480 -0.33120 -0.32403 -0.31685 -0.30440 -0.29986 -0.28774 -0.26865 -0.26535 -0.26304 -0.26094 -0.25977 -0.24486 -0.22497 -0.21501 -0.21183 -0.19946 -0.18574 -0.16771 -0.08113 -0.04570 -0.03770 -0.03610 -0.03146 -0.00819 0.00781 0.02831 0.04957 0.06462 0.07821 0.08055 0.08380 0.08956 0.09033 0.09960 0.10504 0.10688 0.11131 0.11564 0.12279 0.12527 0.12995 0.13709 0.13775 0.14006 0.14220 0.14582 0.15389 0.15899 0.16033 0.16396 0.16518 0.16949 0.17622 0.17790 0.18123 0.18846 0.19319 0.19735 0.20500 0.21697 0.22262 0.22795 0.23101 0.23737 0.23919 0.24586 0.25381 0.25460 0.25589 0.25935 0.26870 0.27044 0.27846 0.28308 0.28346 0.29344 0.30096 0.30677 0.30743 0.31277 0.31550 0.32652 0.32766 0.33114 0.33545 0.33930 0.34257 0.35123 0.35781 0.36072 0.36376 0.36792 0.37460 0.37738 0.38347 0.38568 0.38964 0.39359 0.39669 0.39987 0.40518 0.41576 0.41990 0.42249 0.42614 0.42686 0.43225 0.44200 0.44581 0.44916 0.46308 0.47048 0.47261 0.47927 0.48953 0.49172 0.49627 0.50967 0.52132 0.52468 0.52951 0.54150 0.55632 0.57488 0.57530 0.58214 0.59072 0.59502 0.60439 0.61496 0.61615 0.63060 0.63377 0.63877 0.64513 0.66504 0.66863 0.67691 0.69281 0.70101 0.71083 0.71637 0.72837 0.73626 0.74287 0.75426 0.77019 0.78789 0.78997 0.80439 0.82938 0.83835 0.86182 0.88035 0.88481 0.89152 0.90133 0.90376 0.91167 0.91894 0.94068 0.95020 0.96182 0.96630 0.97465 0.98665 1.01106 1.02486 1.03536 1.04845 1.05386 1.06825 1.07005 1.07465 1.08543 1.09509 1.10122 1.10697 1.11905 1.12114 1.12579 1.13447 1.13617 1.15191 1.16402 1.17841 1.18981 1.19981 1.22121 1.24414 1.27317 1.30307 1.31270 1.37302 1.37895 1.42831 1.42915 1.44663 1.48001 1.48612 1.55342 1.56019 5.89798 5.89902 5.90566 5.91437 5.93245 5.93422 8.62752 8.68299 22.30512 22.35893 22.46176 22.46683 22.47641 22.55319 22.56240 22.57629 22.58964 22.59698 22.61279 22.62106 22.62690 22.63395 22.64968 22.70285 22.71573 22.75945 22.78512 22.81018 31.48758 31.54512 31.56451 31.58801 217.49768 217.55928 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 45 46 47 48 Cl Cl N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.065258 -0.063645 -0.135204 -0.462319 -0.085305 -0.067666 0.483232 -0.418082 -0.418325 -0.598315 0.346695 0.315057 -0.375507 -0.427560 -0.555504 -0.557148 0.335758 -0.837907 -0.031234 -0.409113 0.267923 -0.511174 0.183104 -0.314504 -0.382057 -0.783997 0.239746 0.274508 0.238326 0.276901 0.222553 0.224736 0.276573 0.293337 0.265032 0.292149 0.263695 0.238765 0.228589 0.229022 0.222757 0.243463 0.303812 0.246573 0.250405 0.272514 0.231914 0.232684 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 Cl Cl N N N N C C C C C C C C C C C C C C C C C C C C -0.065258 -0.063645 -0.135204 -0.158507 -0.085305 -0.067666 0.483232 0.096172 0.096903 -0.375762 0.346695 0.315057 -0.150772 -0.150987 0.002866 -0.001305 0.335758 -0.141530 -0.031234 -0.186356 0.267923 -0.267711 0.183104 -0.067931 -0.131651 -0.046884 0.00000 -6.07145702e-01 -1.96812928e+00 4.87857414e-01 6.14306085e+02 -3.60097195e+00 2.35277330e+02 -3.12014957e+00 -2.64853264e+01 1.73034500e+02 -9.0282 -3.2310 -0.5129 -0.0018 -0.0015 0.0010 14.5644 18.2306 29.7392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4865 18.2255 29.7220 32.6945 40.9828 59.1388 72.3021 84.6867 92.2840 92.4629 106.8861 131.0348 138.6797 146.6270 171.1586 184.0697 196.0651 211.5342 235.9891 245.5211 266.4488 280.5871 293.3179 349.8864 376.9845 385.1951 398.0891 415.6560 428.7333 439.3270 461.3408 473.0383 490.8548 510.3826 535.2466 544.7469 550.2723 586.8659 595.9664 600.7358 605.9677 623.6568 646.9401 650.4484 674.2912 678.4800 741.2013 767.7479 771.7960 811.9325 819.7694 829.3291 833.6873 838.7972 851.6763 862.3161 870.3982 919.6303 925.4507 939.3677 949.6599 958.4994 963.8731 968.2755 987.0845 996.3191 996.4828 1007.5294 1039.4669 1041.8866 1045.6237 1054.1226 1098.2328 1110.1394 1144.3450 1162.3931 1167.6298 1180.2123 1195.9181 1208.7513 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