Gaussian 09 GINC-KIMIK2066 CBGUSER 000068817 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.27929999999975 0 1 AuxInfo=1/0/N:25,26,16,17,24,22,23,20,19,21,12,13,11,9,10,8,18,14,15,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(14,15)(18,19)(22,23)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:50SOOO1O1NN2CC3C3C3C3C3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s6s9;s6s10;s2s4s9;s3s5s10;s12;s13;s1s7s11;s11;s19;s7s20;s2;s3;s1;s22;s23;s8;s6;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16129.inp" -scrdir="/scratch/" chk=000068817.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068817 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R51 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 13 16 16 16 17 17 17 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 24 14 22 15 23 14 15 12 13 28 18 21 9 10 11 27 12 14 13 15 18 19 16 17 29 30 31 32 33 34 20 35 21 36 37 25 38 39 26 40 41 42 43 44 45 46 47 48 49 50 1.788 1.814 1.3549 1.4314 1.3549 1.4313 1.2172 1.2172 1.3855 1.3866 1.014 1.3519 1.352 1.5319 1.5338 1.5019 1.0944 1.352 1.4719 1.3527 1.4719 1.3799 1.3854 1.5047 1.5048 1.0953 1.0936 1.0952 1.0937 1.0953 1.0953 1.3904 1.0865 1.3856 1.0839 1.0849 1.5139 1.0958 1.0958 1.5139 1.0948 1.096 1.0932 1.0929 1.0918 1.0951 1.095 1.0935 1.0951 1.095 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 18 14 15 12 12 13 18 9 9 9 10 10 11 8 8 12 8 8 13 8 8 18 6 6 9 6 6 10 2 2 4 3 3 5 12 12 12 29 29 30 13 13 13 32 32 33 1 1 7 11 11 20 19 19 21 7 7 20 2 2 2 25 25 38 3 3 3 26 26 40 1 1 1 42 42 43 22 22 22 45 45 46 23 23 23 48 48 49 1 2 3 6 6 6 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 22 23 13 28 28 21 10 11 27 11 27 27 12 14 14 13 15 15 18 19 19 9 16 16 10 17 17 4 9 9 5 10 10 29 30 31 30 31 31 32 33 34 33 34 34 7 11 11 20 35 35 21 36 36 20 37 37 25 38 39 38 39 39 26 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 101.5518 115.0846 115.0889 124.8859 117.4914 117.4609 116.367 112.9851 109.9414 105.4551 109.9214 105.4111 113.046 121.1624 116.6031 122.2007 121.1252 116.5597 122.2594 122.8129 118.5325 118.6546 119.5853 114.9636 125.4507 119.541 114.9139 125.5446 128.2513 108.4071 123.3415 128.2506 108.4102 123.3392 110.1672 112.9775 110.1792 107.4446 108.3791 107.5364 112.9305 110.1963 110.1723 107.4653 107.5412 108.3801 114.9987 121.3284 123.6728 119.3581 121.9249 118.717 117.9066 121.0194 121.074 124.0409 115.1699 120.7892 109.0081 109.4411 109.4718 109.7542 109.7642 109.3871 109.0123 109.7876 109.3125 109.9556 109.5869 109.1716 110.3667 109.2873 110.3567 108.7011 109.2822 108.8097 110.5788 110.5989 110.9611 106.8765 108.8568 108.8554 110.5362 110.6198 110.9632 106.8895 108.8397 108.88 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 18 18 18 22 22 14 14 14 23 23 15 15 15 13 13 28 28 12 12 28 28 21 21 18 18 10 10 11 11 27 27 9 9 11 11 27 27 9 9 10 10 27 27 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 8 8 19 19 8 8 18 18 6 6 6 9 9 9 6 6 6 10 10 10 11 11 35 35 19 19 36 36 2 2 2 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 24 24 24 14 14 22 22 22 15 15 23 23 23 12 12 12 12 13 13 13 13 18 18 21 21 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 7 11 42 43 44 4 9 25 38 39 5 10 26 40 41 9 16 9 16 10 17 10 17 1 11 20 37 12 14 12 14 12 14 13 15 13 15 13 15 18 19 18 19 18 19 6 16 6 16 2 4 2 4 6 17 6 17 3 5 3 5 1 7 1 7 20 35 20 35 29 30 31 29 30 31 32 33 34 32 33 34 21 36 21 36 7 37 7 37 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -60.0011 119.9966 65.7497 -174.761 -55.1441 0.0007 -179.9652 -179.9998 -59.9546 59.9244 -0.0005 -179.9658 -179.9988 59.4968 -60.232 -4.6387 175.1286 -179.8835 -0.1162 5.2043 -175.0363 -179.5496 0.2099 179.9902 -0.0074 0.0101 -179.9887 8.387 -169.5434 131.5906 -46.3399 -106.2435 75.8261 -7.8279 169.5159 -131.0426 46.3013 106.8291 -75.8271 117.4938 -62.4581 -117.5237 62.5244 -0.0493 179.9988 -2.7392 177.5197 175.0739 -4.6672 -92.1269 87.9051 89.9659 -90.002 1.6454 -178.0865 -175.545 4.7232 92.6615 -87.3059 -90.0273 90.0053 0.0525 -179.9501 -179.9957 0.0018 179.9556 -0.0391 0.0017 -179.993 59.3818 179.5552 -60.1459 -120.8666 -0.6933 119.6057 -179.2921 -59.1036 60.4393 0.4507 120.6392 -119.8179 0.0007 179.992 179.9956 -0.0132 -0.007 179.9917 -179.9982 0.0005 59.0904 -59.0993 179.9897 -60.7613 -178.951 60.138 178.9857 60.796 -60.115 -59.437 58.7552 179.7125 60.9641 179.1563 -59.8864 -179.0338 -60.8416 60.1158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 300 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 50 50 50 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= 109428 LenC2= 18931 LenP2D= 57589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.81D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 149 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00012095 0.00000001 0.00000000 0.00000000 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 R51 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 A87 A88 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 3.48049 3.55504 2.64664 2.81875 2.64940 2.81283 2.39306 2.39113 2.65373 2.65317 1.93019 2.57176 2.57129 2.91554 2.91609 2.92886 2.07972 2.61178 2.79491 2.61543 2.79283 2.70765 2.67805 2.85828 2.85885 2.09250 2.07433 2.09398 2.07396 2.09306 2.09329 2.66757 2.06870 2.66232 2.06760 2.07125 2.88337 2.08947 2.08756 2.89529 2.08211 2.08556 2.07693 2.08339 2.07521 2.08471 2.08549 2.08924 2.08488 2.08498 2.09031 1.74360 2.02872 2.05386 2.16979 2.04604 2.04643 2.08016 1.94077 1.91836 1.89250 1.92752 1.89948 1.88386 2.10606 2.06542 2.11096 2.10280 2.06971 2.10965 2.18716 2.07378 2.02223 2.06849 1.98150 2.23206 2.07017 1.98046 2.23207 2.11720 1.93331 2.23266 2.12453 1.92015 2.23851 1.92755 1.92987 1.92639 1.89829 1.87947 1.90121 1.93031 1.93013 1.92308 1.88770 1.91162 1.87994 2.01443 2.11856 2.15019 2.12002 2.07518 2.08796 2.05620 2.12123 2.10574 2.13737 2.02400 2.12182 1.86432 1.88226 1.89632 1.96060 1.97179 1.88572 1.92463 1.80592 1.89296 1.95337 1.94641 1.93478 1.92191 1.83427 1.91827 1.93785 1.90849 1.94212 1.92718 1.93505 1.91582 1.88902 1.90258 1.89345 1.93301 1.93581 1.91629 1.89881 1.88926 1.88950 0.12321 -3.02006 1.03871 3.12693 -1.06487 -0.01656 3.13096 2.90043 -1.27171 0.76820 -0.00416 3.13574 -1.63546 2.55597 0.50053 0.22343 -2.87084 3.14010 0.04583 -0.22220 2.88865 -3.13884 -0.02798 3.12451 -0.01538 -0.00167 3.13959 -0.42813 2.75474 1.71176 -1.38855 -2.51584 0.66702 0.42867 -2.76118 -1.70593 1.38740 2.51222 -0.67763 2.12466 -1.01157 -2.01083 1.13613 0.06373 -3.07250 0.13250 -3.06408 -3.05146 0.03516 -0.26922 2.87879 2.91377 -0.22141 -0.13464 3.04268 3.05633 -0.04954 0.11603 -3.02739 -3.07401 0.06575 0.02707 -3.11632 -3.11974 0.02004 3.12837 -0.00474 -0.00835 -3.14147 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-0.00002 -0.00006 -0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00018 0.00016 0.00018 0.00018 0.00016 0.00018 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 3.48050 3.55504 2.64663 2.81875 2.64940 2.81283 2.39306 2.39113 2.65373 2.65317 1.93019 2.57176 2.57129 2.91554 2.91610 2.92887 2.07972 2.61178 2.79491 2.61540 2.79282 2.70765 2.67805 2.85828 2.85885 2.09250 2.07433 2.09399 2.07396 2.09306 2.09329 2.66757 2.06870 2.66232 2.06760 2.07125 2.88337 2.08947 2.08756 2.89529 2.08211 2.08556 2.07693 2.08340 2.07521 2.08472 2.08549 2.08924 2.08488 2.08498 2.09031 1.74359 2.02873 2.05386 2.16979 2.04605 2.04643 2.08016 1.94076 1.91836 1.89250 1.92753 1.89948 1.88386 2.10605 2.06541 2.11097 2.10280 2.06975 2.10961 2.18716 2.07378 2.02223 2.06848 1.98150 2.23206 2.07018 1.98048 2.23205 2.11720 1.93331 2.23266 2.12454 1.92016 2.23849 1.92755 1.92987 1.92639 1.89827 1.87947 1.90122 1.93031 1.93014 1.92308 1.88770 1.91163 1.87994 2.01442 2.11857 2.15019 2.12002 2.07518 2.08795 2.05620 2.12123 2.10574 2.13737 2.02400 2.12182 1.86432 1.88225 1.89632 1.96059 1.97180 1.88572 1.92464 1.80591 1.89296 1.95337 1.94641 1.93478 1.92191 1.83428 1.91826 1.93784 1.90849 1.94212 1.92719 1.93505 1.91582 1.88901 1.90258 1.89345 1.93301 1.93581 1.91629 1.89881 1.88925 1.88950 0.12329 -3.01997 1.03869 3.12691 -1.06488 -0.01656 3.13096 2.90027 -1.27187 0.76804 -0.00419 3.13571 -1.63527 2.55616 0.50073 0.22346 -2.87081 3.14012 0.04585 -0.22223 2.88864 -3.13884 -0.02798 3.12451 -0.01538 -0.00167 3.13959 -0.42816 2.75472 1.71174 -1.38857 -2.51588 0.66700 0.42871 -2.76115 -1.70590 1.38743 2.51226 -0.67760 2.12472 -1.01151 -2.01077 1.13619 0.06380 -3.07244 0.13250 -3.06408 -3.05147 0.03514 -0.26906 2.87894 2.91394 -0.22124 -0.13465 3.04266 3.05632 -0.04956 0.11597 -3.02746 -3.07408 0.06567 0.02707 -3.11632 -3.11974 0.02005 3.12838 -0.00473 -0.00835 -3.14146 1.20717 -2.97404 -0.86915 -1.88173 0.22024 2.32514 3.01501 -1.17747 0.89896 -0.16077 1.92994 -2.27681 -0.00687 3.14017 3.12618 -0.00996 0.01251 -3.12874 -3.13448 0.00746 0.99764 -1.09587 3.09566 -1.06275 3.12693 1.03527 3.08171 0.98820 -1.10346 -0.96032 1.14987 -3.04579 1.03989 -3.13310 -1.04557 -3.06455 -0.95436 1.13317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001736 0.000299 0.000637 0.000121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.925409e-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 R51 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 13 16 16 16 17 17 17 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 18 24 14 22 15 23 14 15 12 13 28 18 21 9 10 11 27 12 14 13 15 18 19 16 17 29 30 31 32 33 34 20 35 21 36 37 25 38 39 26 40 41 42 43 44 45 46 47 48 49 50 1.8418 1.8812 1.4005 1.4916 1.402 1.4885 1.2664 1.2653 1.4043 1.404 1.0214 1.3609 1.3607 1.5428 1.5431 1.5499 1.1005 1.3821 1.479 1.384 1.4779 1.4328 1.4172 1.5125 1.5128 1.1073 1.0977 1.1081 1.0975 1.1076 1.1077 1.4116 1.0947 1.4088 1.0941 1.0961 1.5258 1.1057 1.1047 1.5321 1.1018 1.1036 1.0991 1.1025 1.0982 1.1032 1.1036 1.1056 1.1033 1.1033 1.1061 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 A87 A88 18 14 15 12 12 13 18 9 9 9 10 10 11 8 8 12 8 8 13 8 8 18 6 6 9 6 6 10 2 2 4 3 3 5 12 12 12 29 29 30 13 13 13 32 32 33 1 1 7 11 11 20 19 19 21 7 7 20 2 2 2 25 25 38 3 3 3 26 26 40 1 1 1 42 42 43 22 22 22 45 45 46 23 23 23 48 48 49 1 2 3 6 6 6 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 22 23 13 28 28 21 10 11 27 11 27 27 12 14 14 13 15 15 18 19 19 9 16 16 10 17 17 4 9 9 5 10 10 29 30 31 30 31 31 32 33 34 33 34 34 7 11 11 20 35 35 21 36 36 20 37 37 25 38 39 38 39 39 26 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 99.9007 116.2371 117.6776 124.3199 117.2297 117.2517 119.1843 111.1979 109.9138 108.4323 110.439 108.8321 107.9375 120.6681 118.3396 120.9492 120.4814 118.5859 120.8738 125.3151 118.8188 115.8654 118.5156 113.5313 127.8876 118.6122 113.4722 127.888 121.3066 110.7704 127.922 121.7266 110.0164 128.2569 110.4407 110.5733 110.374 108.7638 107.686 108.931 110.5985 110.5886 110.1845 108.1573 109.5278 107.7126 115.4182 121.3847 123.1971 121.468 118.8991 119.6311 117.8117 121.5377 120.6499 122.4625 115.9664 121.5711 106.8175 107.8453 108.651 112.3339 112.9755 108.0435 110.2732 103.4716 108.4587 111.9201 111.5214 110.8546 110.1173 105.0962 109.9085 111.0304 109.3486 111.275 110.4195 110.8703 109.7681 108.2327 109.0099 108.4866 110.7533 110.9138 109.7953 108.7936 108.2465 108.2602 -DE/DX = 0.0008|-DE/DX = -0.0009|-DE/DX = -0.0017|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0016|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0012|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 24 24 18 18 18 22 22 14 14 14 23 23 15 15 15 13 13 28 28 12 12 28 28 21 21 18 18 10 10 11 11 27 27 9 9 11 11 27 27 9 9 10 10 27 27 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 8 8 19 19 8 8 18 18 6 6 6 9 9 9 6 6 6 10 10 10 11 11 35 35 19 19 36 36 2 2 2 38 38 38 39 39 39 3 3 3 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 18 18 24 24 24 14 14 22 22 22 15 15 23 23 23 12 12 12 12 13 13 13 13 18 18 21 21 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 7 11 42 43 44 4 9 25 38 39 5 10 26 40 41 9 16 9 16 10 17 10 17 1 11 20 37 12 14 12 14 12 14 13 15 13 15 13 15 18 19 18 19 18 19 6 16 6 16 2 4 2 4 6 17 6 17 3 5 3 5 1 7 1 7 20 35 20 35 29 30 31 29 30 31 32 33 34 32 33 34 21 36 21 36 7 37 7 37 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 7.0594 -173.0364 59.5135 179.16 -61.0123 -0.9489 179.3907 166.1823 -72.8634 44.0147 -0.2381 179.6649 -93.7049 146.4462 28.6785 12.8015 -164.4873 179.9147 2.6259 -12.7314 165.5076 -179.842 -1.603 179.0212 -0.8811 -0.0959 179.8853 -24.53 157.8348 98.0769 -79.5583 -144.1471 38.2177 24.5608 -158.2042 -97.7428 79.4923 143.9396 -38.8253 121.7339 -57.9588 -115.212 65.0954 3.6513 -176.0413 7.5915 -175.5586 -174.8355 2.0144 -15.4253 164.9426 166.9465 -12.6856 -7.714 174.3328 175.1147 -2.8385 6.6482 -173.4569 -176.128 3.7669 1.5512 -178.5522 -178.7481 1.1485 179.2426 -0.2715 -0.4786 -179.9928 69.1558 -170.4092 -49.8086 -107.8253 12.6097 133.2103 172.7466 -67.4643 51.5063 -9.2123 110.5769 -130.4525 -0.3932 179.9188 179.1175 -0.5705 0.7164 -179.2637 -179.5927 0.4272 57.1618 -62.7879 177.3693 -60.8904 179.16 59.3171 176.5697 56.62 -63.2228 -55.0232 65.8819 -174.5116 59.5807 -179.5142 -59.9076 -175.5864 -54.6813 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 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 0 0 352.27929999999975 AuxInfo=1/0/N:25,26,16,17,24,22,23,20,19,21,12,13,11,9,10,8,18,14,15,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(14,15)(18,19)(22,23)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:50SOOO1O1NN2CC3C3C3C3C3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s6s9;s6s10;s2s4s9;s3s5s10;s12;s13;s1s7s11;s11;s19;s7s20;s2;s3;s1;s22;s23;s8;s6;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.206151 0.000000 4.216676 6.130228 0.000000 4.655794 2.315075 6.490253 0.000000 4.646255 6.479672 2.315047 5.985982 0.000000 5.908186 4.370909 4.370392 4.472041 4.476348 0.000000 2.658533 5.223596 5.233634 4.361203 4.352068 6.430390 0.000000 3.134747 3.216474 3.222483 3.286301 3.282633 2.831419 3.789910 0.000000 4.170678 2.293831 4.576562 2.370100 4.571768 2.365843 4.694712 1.531950 0.000000 4.171600 4.573845 2.293918 4.575773 2.370154 2.366813 4.696358 1.533829 2.556290 0.000000 2.768951 3.800144 3.806933 3.119794 3.112134 4.022203 2.408465 1.501948 2.484393 2.485635 0.000000 5.426951 3.134525 4.988801 3.245044 5.025752 1.385487 5.930722 2.513646 1.352022 2.848138 3.609587 0.000000 5.430203 4.990411 3.136337 5.023211 3.246399 1.386558 5.929404 2.515425 2.847835 1.352688 3.607779 2.457558 0.000000 4.175318 1.354930 5.747187 1.217213 5.646636 3.734650 4.550857 2.555913 1.471861 3.894211 2.909931 2.472895 4.313833 0.000000 4.175110 5.742019 1.354901 5.651678 1.217220 3.736590 4.551913 2.556995 3.893497 1.471942 2.910113 4.314513 2.474241 5.083777 0.000000 6.651351 3.468434 6.457544 3.594759 6.476682 2.437935 7.102620 3.941702 2.540104 4.339656 4.909994 1.504732 3.763338 3.010850 5.804573 0.000000 6.657865 6.460483 3.473233 6.471387 3.599480 2.438166 7.100954 3.944459 4.338957 2.541774 4.907666 3.762539 1.504751 5.803080 3.014894 4.840359 0.000000 1.788024 4.208416 4.218015 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2.351355 7.873728 4.512059 4.921838 5.482964 6.202186 6.258169 8.611719 0.000000 1.814030 5.994233 4.143568 6.302323 4.603061 7.034161 3.145643 4.354531 5.664118 4.921751 3.856541 6.825013 6.249489 5.883061 4.354414 8.173289 7.211275 2.790484 4.946181 5.170331 4.370775 6.627515 4.184810 0.000000 5.380364 2.398390 8.007934 4.224601 8.645408 6.586801 6.746451 5.433398 4.677013 6.796864 5.903017 5.380392 7.238166 3.648557 7.853420 5.369895 8.661694 5.907963 6.781746 7.544412 7.486045 1.513904 9.179852 7.111543 0.000000 5.397600 8.010325 2.398365 8.659706 4.224599 6.585366 6.762098 5.440456 6.800899 4.677065 5.911996 7.235251 5.382607 7.861240 3.648528 8.655867 5.375857 5.921952 6.788486 7.553424 7.498956 9.185703 1.513887 4.634501 9.525575 0.000000 2.589841 3.076332 3.083502 3.809433 3.804610 3.410890 4.033635 1.094365 2.106664 2.107701 2.177243 3.082262 3.087266 2.885908 2.886276 4.421862 4.429827 2.682503 3.415516 4.571167 4.761028 4.323363 4.328131 3.866897 4.997311 5.006385 0.000000 6.910106 5.108594 5.106974 5.219677 5.225831 1.013998 7.415129 3.845263 3.265347 3.266201 5.010607 2.060289 2.060931 4.528810 4.531075 2.531631 2.531120 6.297416 5.085748 6.420083 7.425097 6.436280 6.436070 8.016774 7.221251 7.217941 4.384985 0.000000 7.176495 3.923820 6.722814 4.531653 7.050483 2.721348 7.928543 4.534305 3.246889 4.793717 5.690427 2.144822 4.070931 3.787835 6.252379 1.095280 4.977523 6.798138 5.944171 7.217739 8.071061 4.952399 8.149135 8.674416 5.542467 8.775190 4.827646 2.561150 0.000000 6.597303 2.931742 7.066829 3.060496 7.054949 3.384181 7.012872 4.242754 2.717491 4.962920 5.037287 2.178288 4.617460 2.605601 6.410201 1.093598 5.817154 6.045324 5.180217 6.283800 7.077514 3.706557 8.475147 8.245283 4.615988 9.248922 4.650684 3.606879 1.764584 0.000000 7.408000 4.401125 6.964097 4.036505 6.694488 2.726975 7.542555 4.552383 3.240362 4.760216 5.362488 2.144944 4.033147 3.727173 6.171086 1.095242 4.915687 6.603204 5.195877 6.340546 7.389540 5.356236 8.344407 8.866804 6.326536 9.233899 5.202700 2.572065 1.776420 1.765589 0.000000 6.605481 7.069314 2.938411 7.051638 3.064522 3.384401 7.011679 4.246133 4.962473 2.718854 5.035099 4.616840 2.177810 6.409433 2.609843 5.817320 1.093696 6.046533 5.170985 6.273392 7.071144 8.477541 3.715027 6.881102 9.253912 4.624609 4.659836 3.606412 5.996186 6.744167 5.926655 0.000000 7.186284 6.730427 3.926432 7.047518 4.534761 2.719651 7.929478 4.538660 4.795389 3.247484 5.690212 4.068895 2.145210 6.254033 3.789966 4.974755 1.095288 6.801219 5.937483 7.210106 8.067239 8.156342 4.956569 7.773313 8.787209 5.546398 4.837961 2.556683 4.867889 5.994496 5.120978 1.764902 0.000000 7.410942 6.963472 4.407223 6.682706 4.044218 2.728837 7.536738 4.552688 4.756442 3.242879 5.356961 4.033037 2.144898 6.164930 3.733076 4.917936 1.095275 6.600020 5.183608 6.326611 7.379051 8.342155 5.364622 8.003509 9.236304 6.334166 5.207887 2.575280 5.128279 5.927407 4.746645 1.765749 1.776463 0.000000 4.933695 4.796719 4.799300 3.341348 3.338927 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5.629587 6.876751 3.312055 8.437706 6.073135 5.583682 6.785781 7.702707 7.596370 7.184233 1.532121 5.975470 6.648856 0.000000 2.695238 2.311381 2.333673 3.981016 3.985060 3.771699 4.077649 1.100543 2.159924 2.165374 2.159628 3.354603 3.358365 2.715156 2.729774 4.712686 4.721637 2.720764 3.441935 4.624811 4.831847 3.703842 3.700218 4.547081 4.023471 4.284051 0.000000 7.135039 5.651773 5.659406 4.993197 4.984766 1.021412 6.925206 3.866050 3.303621 3.306193 4.619683 2.080370 2.080336 4.564703 4.564722 2.521886 2.520521 6.050325 4.265198 5.459707 6.671498 6.981327 7.003257 8.777245 8.015710 7.616141 4.787202 0.000000 7.641572 4.960527 6.830858 3.509448 6.824787 2.799064 7.848067 4.577108 3.242043 4.737817 5.566607 2.164193 4.038932 3.682753 6.109205 1.107305 4.875484 6.865585 5.526227 6.741734 7.787190 5.897399 8.251683 9.278607 7.114342 8.579839 5.182480 2.690092 0.000000 6.925659 4.054631 6.876105 2.109242 7.354277 3.371871 6.901183 4.277477 2.757581 4.970432 4.923030 2.158601 4.618014 2.669052 6.416092 1.097686 5.782818 6.063342 4.846475 5.892199 6.818735 4.792717 8.351326 8.353559 6.196481 8.836521 4.866477 3.586646 1.792483 0.000000 7.619700 5.331824 7.072857 3.753988 7.020080 2.656524 7.196609 4.614510 3.371471 4.843546 5.135952 2.163940 4.056845 3.957348 6.301008 1.108089 4.895598 6.462159 4.663864 5.661578 6.849366 6.319972 8.539765 9.080177 7.658621 9.160600 5.474284 2.416022 1.788716 1.794995 0.000000 6.730373 6.855707 4.052580 7.366218 2.097026 3.373625 6.890500 4.275760 4.966854 2.754938 4.936600 4.618452 2.159035 6.411136 2.659567 5.781271 1.097492 6.005143 4.974843 6.031820 6.893425 8.338948 4.824386 8.349619 8.832540 5.461375 4.869373 3.589998 5.884016 6.712040 5.923800 0.000000 7.543292 6.803233 5.049342 6.871915 3.482730 2.787336 7.840487 4.593779 4.746930 3.261801 5.577948 4.038006 2.166548 6.121404 3.711056 4.860294 1.107598 6.837413 5.589754 6.805359 7.819285 8.229403 6.012475 9.295586 8.882422 6.373931 5.214875 2.662195 4.679926 5.881857 5.019163 1.785742 0.000000 7.467010 7.068883 5.295795 7.023382 3.752430 2.663847 7.140314 4.597865 4.836656 3.358984 5.109069 4.062226 2.161522 6.297525 3.936799 4.912443 1.107721 6.384212 4.710333 5.706944 6.845314 8.532700 6.314931 9.041502 9.306347 7.056237 5.466572 2.436939 5.068761 5.930873 4.753250 1.801187 1.788958 0.000000 5.027797 4.673388 4.699303 4.640315 4.924415 2.690202 3.894309 2.722792 2.863909 2.986679 2.169380 2.806800 2.926126 3.952918 4.124898 3.848599 4.002578 3.415193 1.094708 2.172348 3.412095 5.967356 6.041218 6.256167 6.932558 7.155732 3.777595 3.291567 4.758843 4.274774 3.773570 4.495421 4.874540 3.904933 0.000000 5.712333 6.252427 6.214669 6.310518 6.619127 5.181053 3.411569 4.746847 5.076938 5.166221 3.464620 5.215553 5.298265 5.776816 5.926451 6.014893 6.134284 3.874192 2.192147 1.094129 2.180271 7.273482 7.290917 6.231243 8.157565 8.647748 5.594745 5.634805 7.034758 6.206614 5.732497 6.406175 7.126348 5.823517 2.525240 0.000000 4.802671 6.429183 6.306928 7.139862 7.351909 6.948988 2.087758 5.453484 6.130212 6.171196 3.903942 6.769165 6.804267 6.484551 6.557841 7.740751 7.784017 3.315918 3.426236 2.191594 1.096056 7.168819 7.069480 4.554676 7.690779 8.474770 5.898140 7.631657 8.764074 7.725842 7.721188 7.819136 8.804418 7.726716 4.343790 2.540483 0.000000 4.381248 2.111480 6.388570 2.870550 8.225572 6.490637 5.227526 4.599590 4.124486 6.112667 4.661648 5.255420 6.890187 2.812006 6.962986 5.669320 8.399263 4.557131 5.467135 6.066484 5.919499 1.105701 7.492503 5.083877 2.198382 7.911006 4.254480 7.322197 6.297249 4.943468 6.440477 8.835729 8.799222 8.899846 5.925214 6.890210 6.648617 0.000000 5.270698 2.121132 6.559500 2.481768 8.211723 6.276172 6.531751 4.779787 4.021973 6.110055 5.377368 4.993304 6.750904 2.618027 7.003272 5.213471 8.196658 5.595588 6.248762 7.136538 7.220248 1.104691 7.690112 6.343761 2.205520 7.817779 4.352561 7.034817 5.548123 4.488212 6.163510 8.709193 8.374168 8.800377 6.469853 7.945471 8.073386 1.788738 0.000000 3.179441 5.813362 2.047850 7.828518 3.715969 6.747289 4.833158 4.465725 5.949025 4.361455 4.511674 6.915816 5.645696 6.572200 3.263372 8.399867 6.303555 4.050486 5.622790 6.226970 5.846891 6.803385 1.101805 4.186101 6.334597 2.195847 3.909703 7.660952 8.816237 8.705790 9.001795 5.711203 6.935285 7.084478 6.260678 7.198777 6.598714 7.258553 7.665680 0.000000 4.590625 6.669342 2.115145 8.385625 2.376347 6.306451 5.725538 4.706356 6.176110 3.988648 4.940220 6.831781 4.999289 7.127018 2.559811 8.327406 5.239790 4.925659 5.787956 6.497642 6.438370 7.874692 1.103630 5.780431 7.621650 2.192258 4.446657 7.077926 8.639052 8.848512 8.822870 4.433312 5.841001 6.012215 6.176902 7.320803 7.226705 8.389892 8.620098 1.815970 0.000000 2.483810 4.839070 5.552171 6.565778 7.639319 7.947694 2.750779 5.299870 6.085394 6.475586 4.366182 7.339103 7.658185 5.781862 6.574426 8.414340 8.941693 3.015384 5.210364 5.063557 3.941444 4.971336 6.013036 1.099065 4.694692 6.927959 4.905290 8.911126 9.235284 8.126331 8.929794 8.888409 9.727656 9.391549 6.249760 6.019789 4.241664 4.593566 6.066860 5.197795 6.721495 0.000000 2.415551 5.321447 5.173683 7.415632 7.397591 8.527497 3.920030 5.708811 6.708667 6.683547 5.111114 8.027114 8.007452 6.482565 6.435469 9.228102 9.192854 3.802975 6.212436 6.294020 5.248593 5.462862 5.237356 1.102485 4.717804 5.914334 5.039742 9.535145 9.909181 9.028006 9.865872 8.979655 9.904567 9.803273 7.208443 7.321022 5.639602 5.407691 6.541611 4.290978 6.035378 1.814686 0.000000 2.480319 5.751988 4.912286 7.610048 6.846970 8.049103 2.671114 5.421152 6.562505 6.238311 4.435432 7.739766 7.474056 6.633130 5.980222 9.006958 8.555574 3.026018 5.259625 5.059110 3.879812 6.218445 5.036428 1.098155 5.858115 6.116006 5.058932 9.006548 9.793048 8.926435 9.469856 8.294250 9.412119 9.011874 6.322718 6.009592 4.136157 6.038595 7.317474 4.092820 5.569660 1.792665 1.816593 0.000000 3.049734 2.644390 5.244946 4.710319 7.436965 7.154212 5.078709 4.603764 4.866501 5.920803 4.780566 6.222570 7.058784 4.025014 6.239031 7.080694 8.466069 4.242111 6.021964 6.668331 6.214246 2.172479 5.948159 3.729448 1.103184 6.148738 3.758135 8.125073 7.573602 6.646720 7.956004 8.609051 8.880138 9.180277 6.679581 7.693373 6.967729 2.553249 3.112401 5.553577 6.979087 3.694715 3.615179 4.796241 0.000000 4.277109 2.698234 5.524158 4.509838 7.496325 7.022689 6.453646 4.850148 4.837146 5.989768 5.537716 6.058341 6.992259 3.934698 6.358208 6.766341 8.336213 5.391490 6.792649 7.701008 7.504435 2.178486 6.263653 5.347120 1.103594 6.095556 3.939469 7.927779 7.008842 6.351059 7.778107 8.552499 8.529769 9.152773 7.222403 8.696262 8.373755 3.112884 2.543035 6.138155 7.323395 5.435164 5.179256 6.362478 1.787951 0.000000 4.834851 3.394715 6.836290 4.843614 8.921094 8.111477 6.636113 5.900985 5.758829 7.246852 6.227362 6.994916 8.235342 4.580068 7.720699 7.538532 9.667725 5.854699 7.355919 8.025005 7.658059 2.165984 7.578190 5.361844 1.105581 7.587738 5.123943 9.005013 7.922619 6.910837 8.470742 9.935227 9.951541 10.378670 7.892063 8.978267 8.373009 2.534659 2.568407 7.260512 8.630899 5.133700 5.157969 6.453813 1.798300 1.792758 0.000000 4.264151 5.537420 2.703745 7.555622 4.161803 6.831530 6.576372 4.790004 5.927424 4.653116 5.554646 6.866133 5.831912 6.367015 3.711724 8.203823 6.485148 5.449914 6.833495 7.792596 7.636114 6.391433 2.182322 5.636066 5.732529 1.103271 3.935015 7.711899 8.333906 8.485582 9.019478 6.031048 6.734476 7.496518 7.239228 8.792950 8.538974 7.174826 6.998140 2.547667 3.106418 6.533434 5.467681 5.965655 5.289520 5.112328 6.627986 0.000000 5.407162 6.477366 2.792447 8.189627 3.079928 6.467037 7.266850 5.068829 6.217187 4.368895 5.943905 6.850235 5.277884 6.995002 3.168447 8.200884 5.525593 6.147154 7.006921 8.036612 8.112020 7.562209 2.184390 6.894203 7.158921 1.103324 4.519418 7.205312 8.223275 8.699732 8.910228 4.900365 5.677893 6.555494 7.213128 8.920513 9.041115 8.353506 8.079774 3.110748 2.515074 7.796862 6.905863 7.045345 6.791293 6.521849 8.131687 1.794113 0.000000 5.300532 7.157019 3.434288 9.149923 4.263584 7.853389 7.301148 6.000296 7.301579 5.563053 6.553436 8.131465 6.657754 7.921639 4.277959 9.541121 7.001991 6.361845 7.696945 8.514296 8.298160 8.070303 2.172288 6.390588 7.399641 1.106144 5.316532 8.668921 9.683442 9.934066 10.253830 6.296443 7.304142 7.960042 8.121353 9.456670 9.102364 8.777150 8.735316 2.536641 2.564187 7.412063 6.202905 6.442517 6.835192 6.843451 8.269922 1.790244 1.790443 0.000000 0.1901574 0.1845847 0.1449716 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= 307 307 307 307 307 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 109428 LenC2= 19020 LenP2D= 57666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.61D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 310 310 310 311 311 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1544.72701553718 -1544.69358799972 0.033427537463 -1545.03944661962 -0.345858619894 -1544.08881030996 0.950636309653 -1545.19502104584 -1.106210735877 -1545.26926237101 -0.074241325173 -1545.27461373152 -0.005351360505 -1545.27487834469 -0.000264613170 -1545.27495255868 -0.000074213990 -1545.27495753401 -0.000004975329 -1545.27503395909 -0.000076425082 -1545.27503827680 -0.000004317717 -1545.27503486439 0.000003412413 -1545.27503904527 -0.000004180876 -1545.27503917577 -0.000000130498 -1545.27503917773 -0.000000001970 -1545.27503917779 -0.000000000054 -1545.27503917781 -0.000000000018 -1545.27503917791 -0.000000000101 -1545.27503918 19 1.540732550796e+03 -8.980339052671e+03 3.216563970310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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. -3.46771145e-01 -2.06607542e+00 -4.44004992e-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 49 50 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023554355 -0.011196394 -0.031316844 -0.000586183 -0.005298507 -0.017947013 -0.000722308 -0.004327680 -0.018913438 0.032368347 0.033540733 0.035762449 -0.036218356 0.028446529 0.037213426 0.000956099 -0.026528725 0.002802062 -0.001426453 0.007571253 0.004028076 0.000703596 -0.013604961 -0.006179111 -0.018789168 -0.007415722 0.005795425 0.020290828 -0.003726751 0.005335022 0.002755474 -0.019433590 -0.012539664 0.012045754 0.005347747 -0.001238530 -0.011132927 0.002451736 -0.001332733 -0.040077850 -0.037624610 -0.012308101 0.046917776 -0.031058025 -0.013576307 -0.001280637 0.001611740 0.000320112 0.000733743 0.001915289 0.000203752 -0.005280431 0.023413830 -0.000335921 0.001878784 -0.003237145 0.021142917 0.001399915 -0.008717657 0.010944296 -0.003211401 0.022969501 0.000086607 0.026982876 0.018631343 -0.011922778 -0.031041706 0.010218262 -0.009940582 -0.017184829 0.013227461 0.003448359 -0.005263673 -0.004997154 -0.004942537 0.005864617 -0.003421754 -0.005122312 -0.001505719 0.014102441 -0.006640107 0.000440778 -0.004698958 0.001035498 0.001101263 -0.006481215 -0.004568899 0.001974615 0.004142928 -0.000758537 0.001342018 -0.004342491 0.006756774 -0.002691294 0.003697186 -0.000661632 -0.000154510 -0.006531734 -0.004468362 -0.000122329 -0.004364022 0.006755058 0.000306631 -0.006805021 -0.002264233 0.000299132 0.001090142 0.006794130 -0.000517287 0.006928857 0.004684813 -0.000110622 0.005461691 0.005521918 0.003991558 0.000281628 0.007323302 -0.000389423 0.006353787 0.005651910 -0.003688928 0.000000550 0.007581236 -0.000614998 0.004416180 0.003346307 0.002315302 -0.001041234 -0.006344130 -0.005733312 -0.003250109 0.002539271 -0.003649197 0.003597259 -0.003710224 0.003030266 -0.005837367 -0.001723489 0.005322775 0.003842684 -0.000415407 0.002824435 0.003961434 -0.004314563 -0.001911800 -0.006030583 -0.001410494 -0.006095594 0.002749222 -0.000176776 0.046917776 0.012863889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1545.34301043808 -1545.34296912021 0.000041317875 -1545.34313397930 -0.000164859093 -1545.34313749524 -0.000003515936 -1545.34313604839 0.000001446849 -1545.34313770146 -0.000001653074 -1545.34313776800 -0.000000066541 -1545.34313776908 -0.000000001076 -1545.34313776934 -0.000000000256 -1545.34313776934 0.000000000001 -1545.34313776940 -0.000000000064 -1545.34313777 11 1.538725244801e+03 -8.940271394008e+03 3.197918306411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 402653184 MDV= 402447987 LenX= 402447987 LenY= 402347690 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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1.17422 0.81435 0.72573 0.68620 0.92029 0.92094 0.87926 0.19214 0.21202 0.15264 1.17424 0.81439 0.72834 0.67278 0.92669 0.91992 0.86857 0.21938 0.21671 0.12898 0.50730 0.19666 0.49773 0.19536 0.50516 0.25487 0.49779 0.17769 0.50705 0.27540 0.49763 0.17781 0.50511 0.25607 0.50697 0.27411 0.51704 0.23350 0.51396 0.25987 0.51693 0.24466 0.51411 0.26325 0.51205 0.25895 0.51396 0.25912 0.51011 0.25716 0.50600 0.22080 0.50681 0.26233 0.50540 0.21379 0.50654 0.24844 0.50915 0.26695 0.50804 0.28857 0.50880 0.26141 0.50917 0.25012 0.50761 0.28025 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 49 50 S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.208541 -0.280568 -0.284964 -0.288595 -0.290569 -0.405306 0.025346 -0.364557 0.121689 0.133371 0.625151 0.186136 0.187600 0.103589 0.114522 -0.818869 -0.817924 -0.568205 -0.308179 -0.208808 -0.367456 -0.214540 -0.243318 -0.828775 -0.677776 -0.669990 0.296033 0.306916 0.239967 0.324520 0.217552 0.324562 0.238821 0.218924 0.249462 0.226167 0.238416 0.222645 0.229006 0.226924 0.232726 0.273195 0.230859 0.280807 0.245022 0.223901 0.203389 0.229789 0.240712 0.212140 0.00000 1.55383868e-01 -6.35659554e-01 5.31566432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3949 -1.6157 1.3511 2.1429 -174.6382 -141.7419 -141.0517 -4.6799 1.9209 -14.4315 -22.1610 10.7354 11.4256 -4.6799 1.9209 -14.4315 17.4484 -21.8957 91.7917 37.9217 56.7518 -16.8705 16.2330 9.6139 55.3436 -7.6986 -4757.9085 -4170.3049 -2987.8085 -93.7210 -85.2885 -109.5135 213.1777 -108.2167 404.8786 -1530.0307 -1157.9119 -1132.0971 66.9440 -29.0401 -16.5284 0 -1545.3431378 4.526E-9 2.923E-4 -16.4761347,7.981483,8.4946517,-3.4793831,1.428146,-10.7294416 C01 [X(C19H24N2O4S1)] 0.1553839 -0.6356596 0.5315664 @ 0.000202101 0.000165141 0.000554615 0.000218414 0.000240692 -0.000051371 0.000431949 -0.000335504 0.000399247 -0.000887575 0.000322266 -0.000429861 -0.000347466 0.000515053 -0.000289710 -0.000289588 -0.000061095 -0.000035009 -0.000049738 0.000193051 0.000332049 -0.000175719 0.000809453 0.000298679 -0.000281154 0.000522761 -0.000613495 -0.000008937 -0.000300202 0.000885818 -0.000249129 -0.000234486 -0.000287616 -0.000074486 -0.000304409 0.000233267 0.000383958 0.000078080 -0.000016654 0.001287612 -0.000546120 0.000575420 -0.000101173 0.000140402 -0.001434526 0.000221847 0.000303872 0.000567998 0.000015405 -0.000082140 -0.000174324 -0.000079654 -0.000244668 -0.000318407 0.000138460 0.000136485 -0.000138673 -0.000108473 -0.000041713 0.000010150 0.000069396 0.000016183 -0.000012799 0.000013957 -0.000087883 -0.000191288 0.000157606 -0.000660192 -0.000018856 0.000062598 0.000009491 -0.000146523 -0.000001316 0.000127596 0.000087548 -0.000257396 -0.000331212 0.000242157 -0.000152010 -0.000216339 0.000235406 -0.000046360 -0.000077221 -0.000095082 0.000324126 0.000006533 -0.000039269 0.000002485 -0.000233400 -0.000424802 -0.000250082 -0.000072573 -0.000142100 0.000006206 -0.000002709 0.000203159 0.000078938 0.000011170 0.000017679 -0.000145301 -0.000001728 0.000019525 0.000002288 -0.000027826 0.000018420 0.000036912 0.000029096 -0.000031346 -0.000000705 0.000012390 0.000015375 -0.000109655 0.000004199 0.000049879 -0.000013561 -0.000087121 -0.000036175 0.000067222 0.000082324 0.000202752 -0.000448906 0.000313132 -0.000055420 -0.000008393 -0.000031560 -0.000014805 -0.000042786 -0.000108921 0.000036858 -0.000009499 0.000045580 -0.000038668 0.000194808 -0.000083576 0.000000983 0.000059962 -0.000059110 -0.000028185 0.000044049 0.000044855 -0.000086489 0.000307649 0.000219601 0.000010035 -0.000084740 -0.000046744 0.000081249 -0.000104148 -0.000070950 0.000073186 352.27929999999975 AuxInfo=1/0/N:25,26,16,17,24,22,23,20,19,21,12,13,11,9,10,8,18,14,15,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(14,15)(18,19)(22,23)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:50SOOO1O1NN2CC3C3C3C3C3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s6s9;s6s10;s2s4s9;s3s5s10;s12;s13;s1s7s11;s11;s19;s7s20;s2;s3;s1;s22;s23;s8;s6;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000068817 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H24N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.27929999999975 0 1 AuxInfo=1/0/N:25,26,16,17,24,22,23,20,19,21,12,13,11,9,10,8,18,14,15,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(14,15)(18,19)(22,23)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:50SOOO1O1NN2CC3C3C3C3C3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s6s9;s6s10;s2s4s9;s3s5s10;s12;s13;s1s7s11;s11;s19;s7s20;s2;s3;s1;s22;s23;s8;s6;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22418.inp" -scrdir="/scratch/" chk=000068817-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 000068817 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.001458 0.000297 0.096179 0.024363 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.557158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2658.2847549613 316 732 316 100 100 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 50 50 50 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 0 0 352.27929999999975 AuxInfo=1/0/N:25,26,16,17,24,22,23,20,19,21,12,13,11,9,10,8,18,14,15,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(14,15)(18,19)(22,23)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:50SOOO1O1NN2CC3C3C3C3C3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s6s9;s6s10;s2s4s9;s3s5s10;s12;s13;s1s7s11;s11;s19;s7s20;s2;s3;s1;s22;s23;s8;s6;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.510307 0.000000 3.144010 4.580650 0.000000 5.578477 2.325581 6.283232 0.000000 5.350037 6.255385 2.330758 7.413119 0.000000 6.124077 4.743601 4.747566 4.381983 4.376315 0.000000 2.719563 4.745604 4.553172 5.980306 6.051026 6.058416 0.000000 3.302526 2.732027 2.700857 3.794718 3.807473 2.846020 3.901887 0.000000 4.414877 2.370253 4.154711 2.468457 4.993688 2.394860 4.813543 1.542836 0.000000 4.298685 4.150440 2.359719 5.000192 2.470035 2.397458 4.805031 1.543131 2.546241 0.000000 2.862491 3.327986 3.214149 4.348261 4.421980 3.684322 2.457716 1.549886 2.532078 2.540433 0.000000 5.694595 3.655267 4.978725 2.983617 5.219762 1.404295 5.760588 2.542791 1.382093 2.871161 3.424609 0.000000 5.607770 4.968505 3.658857 5.228723 2.978796 1.403995 5.753112 2.542345 2.868451 1.384024 3.429689 2.483245 0.000000 4.473505 1.400539 5.021574 1.266354 6.252810 3.763344 5.100321 2.595029 1.479004 3.884527 3.289215 2.490005 4.333754 0.000000 4.246945 5.011899 1.402000 6.266919 1.265330 3.763856 5.083299 2.597668 3.886586 1.477905 3.301281 4.336157 2.489774 5.070904 0.000000 6.983705 4.436636 6.467593 2.920259 6.629474 2.440466 6.930041 3.992721 2.601063 4.358759 4.753614 1.512539 3.768992 3.072796 5.812471 0.000000 6.844870 6.451919 4.452172 6.648641 2.908341 2.439649 6.907209 3.992296 4.358226 2.603055 4.753347 3.770648 1.512838 5.813488 3.072984 4.801570 0.000000 1.841796 3.641647 3.419320 5.097482 5.087507 5.105433 1.360918 2.650020 3.699523 3.661585 1.432825 4.769367 4.740406 4.060466 3.992048 6.043384 5.991952 0.000000 4.143549 4.355983 4.311244 4.743227 4.959022 3.527215 2.799634 2.555007 3.056832 3.131109 1.417164 3.453623 3.515996 3.936327 4.046916 4.593385 4.670762 2.415166 0.000000 4.619749 5.349940 5.280928 5.715880 5.963530 4.831729 2.427777 3.870410 4.374760 4.442717 2.467719 4.761622 4.820847 5.038515 5.150843 5.740662 5.819207 2.780472 1.411619 0.000000 4.006757 5.468830 5.341979 6.237384 6.421481 5.937177 1.360669 4.358229 5.070657 5.105342 2.808990 5.746499 5.775249 5.498988 5.559235 6.793526 6.825880 2.347216 2.415214 1.408840 0.000000 4.233034 1.491620 5.847908 2.730084 7.670017 6.127448 5.545713 4.209560 3.752609 5.636060 4.613969 4.926610 6.444012 2.456327 6.426841 5.419931 7.924563 4.639238 5.585784 6.393444 6.331970 0.000000 3.766403 5.811101 1.488484 7.679436 2.769381 6.141728 5.344071 4.178022 5.629956 3.752715 4.518973 6.452630 4.946349 6.414497 2.473836 7.936943 5.463235 4.406619 5.579499 6.366590 6.226831 6.934977 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3.303621 3.306193 4.619683 2.080370 2.080336 4.564703 4.564722 2.521886 2.520521 6.050324 4.265198 5.459707 6.671498 6.981328 7.003257 8.777245 8.015711 7.616141 4.787201 0.000000 7.641572 4.960527 6.830858 3.509448 6.824787 2.799065 7.848067 4.577108 3.242043 4.737817 5.566606 2.164194 4.038932 3.682753 6.109206 1.107304 4.875484 6.865585 5.526227 6.741734 7.787189 5.897400 8.251683 9.278608 7.114342 8.579839 5.182480 2.690092 0.000000 6.925659 4.054631 6.876105 2.109242 7.354276 3.371871 6.901182 4.277476 2.757581 4.970431 4.923030 2.158602 4.618013 2.669052 6.416092 1.097686 5.782818 6.063341 4.846475 5.892198 6.818735 4.792717 8.351326 8.353559 6.196482 8.836520 4.866476 3.586645 1.792483 0.000000 7.619700 5.331824 7.072857 3.753988 7.020080 2.656524 7.196609 4.614510 3.371471 4.843546 5.135952 2.163941 4.056845 3.957348 6.301008 1.108089 4.895597 6.462159 4.663865 5.661578 6.849365 6.319972 8.539765 9.080177 7.658621 9.160600 5.474283 2.416021 1.788715 1.794995 0.000000 6.730372 6.855707 4.052580 7.366218 2.097026 3.373624 6.890500 4.275760 4.966853 2.754938 4.936600 4.618451 2.159035 6.411136 2.659567 5.781271 1.097493 6.005142 4.974843 6.031820 6.893424 8.338949 4.824386 8.349619 8.832540 5.461374 4.869372 3.589998 5.884016 6.712040 5.923800 0.000000 7.543292 6.803233 5.049342 6.871915 3.482729 2.787336 7.840487 4.593779 4.746930 3.261801 5.577948 4.038006 2.166547 6.121404 3.711056 4.860294 1.107597 6.837412 5.589754 6.805359 7.819284 8.229404 6.012475 9.295586 8.882422 6.373930 5.214874 2.662196 4.679926 5.881857 5.019163 1.785742 0.000000 7.467010 7.068884 5.295795 7.023382 3.752431 2.663847 7.140314 4.597865 4.836657 3.358985 5.109069 4.062226 2.161522 6.297525 3.936799 4.912443 1.107721 6.384212 4.710334 5.706944 6.845314 8.532701 6.314931 9.041503 9.306348 7.056237 5.466572 2.436939 5.068761 5.930873 4.753249 1.801187 1.788959 0.000000 5.027797 4.673389 4.699304 4.640316 4.924415 2.690202 3.894309 2.722793 2.863909 2.986680 2.169380 2.806800 2.926127 3.952918 4.124898 3.848600 4.002578 3.415192 1.094708 2.172348 3.412094 5.967357 6.041219 6.256167 6.932558 7.155732 3.777595 3.291567 4.758844 4.274774 3.773571 4.495421 4.874540 3.904933 0.000000 5.712333 6.252427 6.214670 6.310518 6.619127 5.181054 3.411569 4.746847 5.076939 5.166222 3.464620 5.215553 5.298265 5.776816 5.926452 6.014894 6.134284 3.874192 2.192147 1.094128 2.180271 7.273483 7.290918 6.231244 8.157565 8.647748 5.594745 5.634805 7.034758 6.206615 5.732497 6.406175 7.126349 5.823518 2.525240 0.000000 4.802671 6.429183 6.306928 7.139863 7.351909 6.948988 2.087757 5.453484 6.130212 6.171196 3.903942 6.769165 6.804267 6.484551 6.557840 7.740751 7.784017 3.315918 3.426236 2.191594 1.096056 7.168819 7.069480 4.554676 7.690778 8.474770 5.898140 7.631657 8.764074 7.725842 7.721188 7.819136 8.804417 7.726716 4.343790 2.540484 0.000000 4.381248 2.111479 6.388570 2.870550 8.225572 6.490636 5.227526 4.599589 4.124486 6.112667 4.661648 5.255420 6.890187 2.812005 6.962986 5.669320 8.399263 4.557131 5.467135 6.066485 5.919499 1.105701 7.492503 5.083877 2.198382 7.911005 4.254480 7.322197 6.297249 4.943468 6.440477 8.835729 8.799221 8.899846 5.925214 6.890211 6.648617 0.000000 5.270698 2.121132 6.559501 2.481767 8.211723 6.276172 6.531751 4.779787 4.021973 6.110055 5.377368 4.993304 6.750904 2.618027 7.003272 5.213471 8.196658 5.595588 6.248761 7.136538 7.220247 1.104691 7.690112 6.343761 2.205520 7.817779 4.352561 7.034817 5.548123 4.488212 6.163510 8.709194 8.374168 8.800377 6.469854 7.945471 8.073386 1.788738 0.000000 3.179440 5.813362 2.047850 7.828518 3.715969 6.747288 4.833158 4.465725 5.949025 4.361456 4.511674 6.915815 5.645696 6.572200 3.263372 8.399867 6.303555 4.050486 5.622790 6.226971 5.846891 6.803385 1.101805 4.186100 6.334597 2.195847 3.909703 7.660953 8.816237 8.705790 9.001795 5.711203 6.935285 7.084479 6.260678 7.198778 6.598713 7.258553 7.665680 0.000000 4.590625 6.669342 2.115144 8.385624 2.376346 6.306450 5.725538 4.706356 6.176110 3.988648 4.940220 6.831781 4.999289 7.127017 2.559811 8.327406 5.239790 4.925659 5.787955 6.497643 6.438370 7.874692 1.103630 5.780431 7.621650 2.192258 4.446657 7.077926 8.639052 8.848512 8.822870 4.433311 5.841000 6.012215 6.176902 7.320803 7.226704 8.389892 8.620098 1.815971 0.000000 2.483810 4.839070 5.552170 6.565778 7.639318 7.947693 2.750778 5.299869 6.085393 6.475585 4.366182 7.339102 7.658185 5.781862 6.574425 8.414340 8.941692 3.015384 5.210363 5.063557 3.941443 4.971337 6.013036 1.099065 4.694692 6.927959 4.905290 8.911126 9.235284 8.126331 8.929794 8.888408 9.727655 9.391548 6.249760 6.019789 4.241663 4.593566 6.066860 5.197794 6.721495 0.000000 2.415551 5.321446 5.173682 7.415632 7.397591 8.527496 3.920030 5.708810 6.708666 6.683547 5.111114 8.027114 8.007452 6.482564 6.435469 9.228102 9.192854 3.802975 6.212436 6.294021 5.248593 5.462862 5.237356 1.102485 4.717803 5.914334 5.039743 9.535145 9.909180 9.028006 9.865872 8.979655 9.904567 9.803274 7.208443 7.321022 5.639602 5.407690 6.541611 4.290978 6.035379 1.814686 0.000000 2.480320 5.751987 4.912286 7.610048 6.846970 8.049102 2.671114 5.421151 6.562505 6.238311 4.435432 7.739765 7.474055 6.633130 5.980221 9.006958 8.555574 3.026018 5.259624 5.059110 3.879812 6.218446 5.036428 1.098155 5.858115 6.116006 5.058932 9.006548 9.793048 8.926435 9.469856 8.294250 9.412118 9.011874 6.322717 6.009592 4.136156 6.038595 7.317474 4.092820 5.569661 1.792664 1.816594 0.000000 3.049735 2.644390 5.244947 4.710319 7.436965 7.154212 5.078709 4.603764 4.866501 5.920803 4.780566 6.222570 7.058785 4.025014 6.239032 7.080694 8.466070 4.242111 6.021964 6.668331 6.214245 2.172479 5.948159 3.729448 1.103184 6.148739 3.758136 8.125073 7.573602 6.646720 7.956004 8.609051 8.880138 9.180278 6.679582 7.693374 6.967728 2.553249 3.112401 5.553577 6.979088 3.694715 3.615179 4.796241 0.000000 4.277109 2.698234 5.524158 4.509838 7.496325 7.022689 6.453646 4.850148 4.837146 5.989768 5.537716 6.058341 6.992259 3.934698 6.358208 6.766341 8.336213 5.391490 6.792649 7.701008 7.504434 2.178486 6.263653 5.347120 1.103594 6.095556 3.939469 7.927779 7.008842 6.351059 7.778107 8.552499 8.529769 9.152774 7.222403 8.696262 8.373754 3.112884 2.543035 6.138155 7.323395 5.435163 5.179255 6.362478 1.787951 0.000000 4.834852 3.394715 6.836290 4.843613 8.921094 8.111477 6.636113 5.900984 5.758829 7.246852 6.227362 6.994915 8.235342 4.580068 7.720700 7.538532 9.667725 5.854699 7.355919 8.025005 7.658058 2.165984 7.578190 5.361845 1.105580 7.587738 5.123943 9.005014 7.922619 6.910837 8.470741 9.935227 9.951541 10.378670 7.892063 8.978267 8.373009 2.534659 2.568406 7.260512 8.630899 5.133700 5.157969 6.453813 1.798300 1.792758 0.000000 4.264151 5.537420 2.703745 7.555621 4.161803 6.831529 6.576372 4.790003 5.927423 4.653116 5.554646 6.866132 5.831912 6.367015 3.711723 8.203823 6.485148 5.449913 6.833494 7.792596 7.636113 6.391433 2.182322 5.636065 5.732528 1.103271 3.935015 7.711899 8.333905 8.485581 9.019478 6.031047 6.734475 7.496518 7.239228 8.792950 8.538974 7.174826 6.998140 2.547667 3.106418 6.533433 5.467680 5.965655 5.289520 5.112328 6.627986 0.000000 5.407161 6.477366 2.792446 8.189627 3.079928 6.467037 7.266850 5.068829 6.217187 4.368895 5.943906 6.850235 5.277884 6.995002 3.168447 8.200884 5.525594 6.147154 7.006921 8.036613 8.112020 7.562209 2.184390 6.894202 7.158921 1.103324 4.519418 7.205312 8.223275 8.699731 8.910228 4.900365 5.677893 6.555495 7.213129 8.920514 9.041115 8.353505 8.079774 3.110748 2.515074 7.796861 6.905862 7.045344 6.791293 6.521849 8.131687 1.794112 0.000000 5.300532 7.157019 3.434288 9.149923 4.263584 7.853389 7.301148 6.000296 7.301579 5.563053 6.553436 8.131465 6.657754 7.921639 4.277959 9.541121 7.001991 6.361846 7.696945 8.514297 8.298160 8.070303 2.172287 6.390588 7.399641 1.106144 5.316532 8.668922 9.683442 9.934066 10.253829 6.296443 7.304142 7.960042 8.121353 9.456671 9.102364 8.777150 8.735316 2.536641 2.564187 7.412063 6.202905 6.442518 6.835193 6.843451 8.269923 1.790244 1.790442 0.000000 C19H24N2O4S 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 0 0 352.27929999999975 AuxInfo=1/0/N:25,26,16,17,24,22,23,20,19,21,12,13,11,9,10,8,18,14,15,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(14,15)(18,19)(22,23)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.2,22.1,23.1/rA:50SOOO1O1NN2CC3C3C3C3C3C3C3CCC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s6s9;s6s10;s2s4s9;s3s5s10;s12;s13;s1s7s11;s11;s19;s7s20;s2;s3;s1;s22;s23;s8;s6;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1901574 0.1845847 0.1449716 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= 109428 LenC2= 19020 LenP2D= 57666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 8.61D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 310 310 310 310 311 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1544.79816484871 -1544.66092940719 0.137235441525 -1545.05000614072 -0.389076733529 -1545.12954783366 -0.079541692945 -1545.32363552614 -0.194087692481 -1545.33771256836 -0.014077042218 -1545.34218891106 -0.004476342705 -1545.34311095274 -0.000922041678 -1545.34316052400 -0.000049571259 -1545.34316443851 -0.000003914512 -1545.34313517672 0.000029261797 -1545.34313927444 -0.000004097719 -1545.34313601398 0.000003260453 -1545.34314001141 -0.000003997422 -1545.34314014176 -0.000000130359 -1545.34314014400 -0.000000002241 -1545.34314014442 -0.000000000411 -1545.34314014448 -0.000000000063 -1545.34314014444 0.000000000035 -1545.34314014 19 1.538725273881e+03 -8.940271493611e+03 3.197918324624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 402653184 MDV= 402447463 LenX= 402447463 LenY= 402347166 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652364 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= 780000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 6.90D+02 1.40D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.69D+02 3.18D+00. 150 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 8.91D-01 7.22D-02. 150 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 3.20D-04 1.18D-03. 102 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 4.34D-08 3.18D-05. 15 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 5.60D-12 2.54D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 2.31D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 720 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.787 10.562 245.517 -20.574 -6.162 225.482 623.566 30.518 433.947 -66.405 -20.989 410.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12531.800S Sun Jun 4 07:21:00 2017 -88.07986 -18.78978 -18.78757 -18.74221 -18.74148 -14.05495 -13.99525 -10.01663 -10.01626 -9.97084 -9.97048 -9.96147 -9.94418 -9.94092 -9.93435 -9.92340 -9.92220 -9.91981 -9.91954 -9.91632 -9.90919 -9.90691 -9.90149 -9.90098 -9.88387 -9.88263 -7.68084 -5.70414 -5.69865 -5.69048 -0.99027 -0.98831 -0.91073 -0.91011 -0.90442 -0.86702 -0.76417 -0.75121 -0.72758 -0.71630 -0.69629 -0.68656 -0.67638 -0.66373 -0.65121 -0.60982 -0.59525 -0.59066 -0.58723 -0.55649 -0.55053 -0.53732 -0.53233 -0.49787 -0.48242 -0.45767 -0.44744 -0.44450 -0.43260 -0.42467 -0.42284 -0.41735 -0.41347 -0.40397 -0.39943 -0.39220 -0.38984 -0.38428 -0.38345 -0.37766 -0.37192 -0.36619 -0.36339 -0.35861 -0.35272 -0.34762 -0.34507 -0.34259 -0.33848 -0.33812 -0.33226 -0.33045 -0.32595 -0.32465 -0.32002 -0.31353 -0.30685 -0.28707 -0.27851 -0.27215 -0.26068 -0.24862 -0.24101 -0.23872 -0.22917 -0.21627 -0.20988 -0.20534 -0.18403 -0.18062 -0.08678 -0.05413 -0.04587 -0.03934 0.01378 0.03212 0.03508 0.03788 0.04319 0.07087 0.07245 0.08262 0.09199 0.09440 0.09764 0.10630 0.10759 0.11182 0.11475 0.12397 0.13014 0.13481 0.13740 0.14560 0.14896 0.15320 0.15710 0.16089 0.16385 0.16588 0.16999 0.17088 0.17536 0.17824 0.18000 0.18105 0.18496 0.19416 0.19670 0.19952 0.20180 0.20492 0.20689 0.20855 0.21412 0.22622 0.22854 0.23077 0.23410 0.23565 0.24518 0.24846 0.24991 0.25860 0.26064 0.26868 0.27027 0.27384 0.27588 0.28059 0.28607 0.28910 0.29467 0.29743 0.29993 0.30461 0.31310 0.31809 0.32346 0.32713 0.32852 0.33145 0.33655 0.34696 0.35645 0.36129 0.36440 0.37044 0.37664 0.37795 0.38771 0.39060 0.39943 0.40261 0.40856 0.41396 0.42693 0.43499 0.44291 0.44931 0.45523 0.46175 0.46905 0.47386 0.48661 0.49250 0.49666 0.49907 0.51113 0.51770 0.53808 0.54512 0.54706 0.55361 0.56213 0.56355 0.57144 0.57296 0.57528 0.59805 0.64142 0.65020 0.65574 0.67601 0.68516 0.69939 0.70926 0.71304 0.71733 0.72679 0.74486 0.75058 0.75936 0.77297 0.81330 0.82081 0.83089 0.83437 0.84181 0.85289 0.86670 0.87620 0.88073 0.88524 0.90121 0.90252 0.91495 0.92131 0.92589 0.94195 0.95259 0.96521 0.97598 0.98358 0.98912 0.99137 1.01285 1.02654 1.04810 1.06048 1.06254 1.06424 1.07184 1.08066 1.08842 1.09522 1.09672 1.10651 1.10781 1.11531 1.12324 1.14176 1.15210 1.16166 1.16970 1.18830 1.20201 1.20846 1.23357 1.24745 1.25898 1.26830 1.28721 1.30631 1.30880 1.31968 1.33611 1.36160 1.44210 1.46324 1.51738 1.58099 1.69426 1.69931 1.77768 1.80735 5.19429 5.22722 5.30204 7.51253 22.31226 22.42778 22.43473 22.50686 22.50766 22.54651 22.56327 22.57225 22.59192 22.60217 22.62569 22.63106 22.63461 22.63691 22.69204 22.72675 22.73922 22.74400 22.77685 31.50719 31.55145 41.53586 41.53920 41.57726 41.58006 191.77313 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 49 50 S O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.208228 -0.280559 -0.284937 -0.288613 -0.290514 -0.405242 0.025244 -0.364622 0.121811 0.133461 0.625117 0.186118 0.187473 0.103519 0.114455 -0.818914 -0.818054 -0.567815 -0.308244 -0.208786 -0.367317 -0.214460 -0.243270 -0.828707 -0.677787 -0.670002 0.296021 0.306924 0.239990 0.324549 0.217566 0.324602 0.238840 0.218930 0.249412 0.226148 0.238406 0.222626 0.228988 0.226901 0.232730 0.273213 0.230837 0.280771 0.245016 0.223908 0.203388 0.229790 0.240704 0.212157 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 S O O O O N N C C C C C C C C C C C C C C C C C C C 0.208228 -0.280559 -0.284937 -0.288613 -0.290514 -0.098318 0.025244 -0.068601 0.121811 0.133461 0.625117 0.186118 0.187473 0.103519 0.114455 -0.036809 -0.035681 -0.567815 -0.058832 0.017362 -0.128910 0.237155 0.216361 -0.043886 -0.005475 0.012648 0.00000 -8.08085359e-01 -1.64671804e-01 1.76822853e-01 3.19787423e+02 1.05622518e+01 2.45516793e+02 -2.05739332e+01 -6.16232126e+00 2.25481509e+02 -9.3309 -3.1123 -0.0013 -0.0003 0.0008 5.6239 11.5110 22.7953 30.3307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5790 22.6554 30.1871 33.9390 40.8718 47.4557 52.2278 58.7507 59.9516 67.3934 71.1404 81.6609 94.9754 104.7680 114.6240 120.8560 133.9974 147.6996 156.4258 194.5320 210.6732 222.5283 239.0953 257.6989 268.0797 275.7764 301.2421 324.7664 332.9410 340.1658 357.8087 370.0580 378.8321 387.4883 412.4607 437.3653 448.9628 462.1924 521.2961 541.1370 565.3964 568.7314 576.5555 594.2854 626.3459 660.5782 676.3461 681.3498 713.5350 729.7324 743.9912 760.4083 768.1265 785.5600 801.2707 812.6259 824.4124 830.3311 838.4871 844.5545 928.3945 955.6548 968.2188 974.2095 981.4064 982.7836 1011.8780 1030.0309 1034.1018 1037.1271 1050.3294 1050.8282 1052.2495 1057.1562 1092.6031 1098.0791 1111.7341 1122.2024 1132.5936 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