Gaussian 09 GINC-KIMIK2063 CBGUSER 000175395 EM64L-G09RevD.01 21-Sep-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 409.76759999999973 0 1 AuxInfo=1/0/N:28,24,20,17,15,19,23,21,13,12,14,29,27,22,11,26,18,16,25,1,8,10,5,6,7,9,4,3,2/CRV:3.3,5.3,6.3,7.3,8.2,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.2,25.2,26.2,28.1/rA:47ClSO1NNN2N2N1N2N1C3CCC3C3C3CC3C3C3C2C3C3CC3C3C3CC2HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;;s4;s4;s4;s11;s11;s5s14;s12;s6s16;s15s18;s13;s8s17;s3s5;s1s20;s22;s2s7;s25;s9s26;s27;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s19;s20;s5;s23;s24;s24;s24;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19936.inp" -scrdir="/scratch/" chk=000175395.chk nprocshared=4 mem=3800MB #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 000175395 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 35 32 16 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 19 20 20 22 23 24 24 24 25 26 26 27 28 28 28 23 9 25 22 11 12 13 16 22 40 7 18 25 21 27 29 14 15 17 30 31 20 32 33 16 34 19 35 18 21 36 37 19 38 23 39 24 41 42 43 44 26 27 29 28 45 46 47 1.7128 1.6622 1.7083 1.2267 1.4102 1.4495 1.4495 1.3976 1.3998 1.0178 1.2526 1.401 1.3621 1.1603 1.3309 1.1649 1.3949 1.3949 1.525 1.0996 1.0976 1.4957 1.0962 1.0981 1.3948 1.0735 1.3948 1.0819 1.3949 1.4705 1.0973 1.0947 1.3949 1.0871 1.336 1.0878 1.5082 1.0815 1.0936 1.0937 1.093 1.3724 1.4242 1.4282 1.4803 1.0951 1.0955 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 11 12 16 16 22 7 6 2 4 4 14 4 4 4 17 17 30 4 4 4 20 20 32 11 11 16 11 11 19 5 5 14 12 12 12 21 21 36 6 6 16 15 15 18 13 13 23 3 3 5 1 1 20 22 22 22 42 42 43 2 2 7 25 25 27 9 9 26 27 27 27 45 45 46 2 4 4 4 5 5 5 6 7 9 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 25 12 13 13 22 40 40 18 25 27 14 15 15 17 30 31 30 31 31 20 32 33 32 33 33 16 34 34 19 35 35 14 18 18 21 36 37 36 37 37 16 19 19 18 38 38 23 39 39 5 24 24 20 41 41 42 43 44 43 44 44 7 26 26 27 29 29 26 28 28 45 46 47 46 47 47 95.7977 120.4232 120.4282 119.1455 128.0488 114.9323 117.0187 109.9903 114.5444 108.0369 120.0073 119.993 119.9997 110.8878 109.3971 112.378 108.0768 112.5276 103.1804 108.8092 112.9005 109.8133 113.6212 107.4095 104.0259 120.0017 119.0782 120.918 119.9985 124.0604 115.9257 119.1287 120.8709 120.0004 111.9457 109.2741 111.9234 108.9377 108.7717 105.7666 120.9664 119.0345 119.9991 120.0007 119.4621 120.5363 123.3569 117.0961 119.5447 127.5195 120.7931 111.6872 123.0273 112.3417 124.6267 110.8864 109.4611 109.2199 108.2933 109.7929 109.1605 120.2437 109.1069 130.6494 109.8159 124.2029 125.9813 117.2426 117.2545 125.5029 110.5262 112.0341 110.5278 107.6233 108.3573 107.63 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 8 10 8 10 21 29 21 29 17 26 17 26 3 1 3 1 -1 -1 -2 -2 180.02 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0056 180.1159 179.9965 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 25 9 9 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 22 22 40 40 16 16 40 40 18 7 7 6 6 2 2 4 4 15 15 4 4 14 14 4 4 4 30 30 30 31 31 31 4 4 32 32 33 33 11 11 34 34 11 11 35 35 5 5 14 14 6 6 16 16 13 13 39 39 3 3 3 5 5 5 2 2 7 7 25 25 29 29 9 9 9 26 26 26 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 9 25 25 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 22 22 22 22 7 18 18 25 25 27 27 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 16 16 16 16 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 27 7 26 14 15 14 15 17 30 31 17 30 31 20 32 33 20 32 33 14 18 14 18 3 24 3 24 25 16 19 2 26 26 28 16 34 16 34 19 35 19 35 21 36 37 21 36 37 21 36 37 23 39 23 39 23 39 5 18 5 18 18 38 18 38 6 19 6 19 15 38 15 38 1 41 1 41 42 43 44 42 43 44 27 29 27 29 9 28 9 28 45 46 47 45 46 47 0.0011 -179.9706 -0.0006 -0.6503 179.3572 179.9967 0.0042 80.3584 -160.5327 -46.5543 -100.2804 18.8285 132.8069 82.4418 -44.6714 -160.2561 -96.9194 135.9674 20.3827 0.0176 -179.9787 179.8249 -0.1714 0.1718 179.9979 -179.632 0.1941 -179.9076 89.9457 -89.9946 -90.0332 90.0041 -0.0014 -179.9996 179.9933 0.5172 -0.0142 -179.4903 179.9919 1.4765 -0.0006 -178.516 -179.718 59.5138 -57.2962 60.3817 -60.3866 -177.1965 -52.8878 -173.656 69.534 -120.9381 59.6244 5.7626 -173.6749 120.2411 -59.1963 -179.9717 0.0246 -0.5054 179.4909 0.0051 -179.6661 178.6376 -1.0336 0.0364 179.9761 -179.9599 -0.0202 179.9461 -0.3862 0.0053 179.6729 -179.6256 -0.436 -0.2012 178.9883 -140.3032 -20.8869 98.5747 39.8574 159.2736 -81.2647 -0.0001 -179.9927 179.9658 -0.0268 0.001 179.999 179.9935 -0.0085 120.0325 0.0136 -120.0147 -59.9656 -179.9844 59.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 282 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 47 47 47 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= 23871 NPrTT= 120956 LenC2= 18363 LenP2D= 54913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 2.50D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00307 0.00654 0.00867 0.00994 0.01036 0.01152 0.01179 0.01435 0.01472 0.01530 0.01644 0.01703 0.01761 0.01853 0.02004 0.02039 0.02085 0.02111 0.02141 0.02151 0.02158 0.02161 0.02260 0.02293 0.02563 0.02832 0.02936 0.02946 0.03567 0.04341 0.05047 0.05302 0.05534 0.05842 0.05950 0.06336 0.06626 0.06935 0.07134 0.07451 0.07513 0.07576 0.07862 0.09383 0.09474 0.10211 0.12137 0.12876 0.13409 0.15120 0.15163 0.15631 0.15949 0.15994 0.16000 0.16003 0.16009 0.16029 0.16058 0.16087 0.16274 0.16334 0.16518 0.20529 0.21227 0.21736 0.22026 0.22350 0.22935 0.23304 0.23524 0.23845 0.24166 0.24528 0.24781 0.24917 0.25021 0.25060 0.25324 0.25679 0.26334 0.27128 0.27683 0.30078 0.30311 0.32157 0.32977 0.33663 0.33789 0.33894 0.33967 0.34036 0.34064 0.34184 0.34239 0.34262 0.34264 0.34314 0.34483 0.34633 0.34909 0.35061 0.35151 0.35551 0.35716 0.35785 0.36234 0.36458 0.37459 0.38294 0.40071 0.41016 0.41225 0.41747 0.42466 0.43499 0.44087 0.44966 0.45655 0.46122 0.46398 0.47387 0.47658 0.49706 0.50122 0.53396 0.57038 0.58434 0.62324 0.78634 0.89726 1.22165 1.27007 2.41480 RFO step: Lambda=-8.87664929D-08. 1 2 0.00107414 0.00000042 0.00000024 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.42335 3.42783 3.40868 2.39960 2.63590 2.78784 2.80344 2.65472 2.65387 1.94927 2.52284 2.61516 2.61349 2.25463 2.55450 2.26499 2.69449 2.72876 2.95755 2.08599 2.08456 2.87916 2.08715 2.09206 2.66061 2.05836 2.62546 2.06265 2.74280 2.77996 2.09124 2.08762 2.70289 2.06732 2.54941 2.07362 2.87208 2.06662 2.08087 2.08600 2.08739 2.68062 2.74671 2.68444 2.84870 2.08838 2.08009 2.08828 1.61675 2.12207 2.12983 2.03127 2.22765 1.99638 2.05896 2.03900 1.97080 1.89636 2.09552 2.10818 2.07948 1.96340 1.89056 1.92802 1.89965 1.91264 1.86670 1.97484 1.92399 1.86775 1.93526 1.90125 1.85547 2.10876 2.13821 2.03610 2.09791 2.10431 2.08018 2.14880 2.04354 2.09081 1.94554 1.91349 1.92322 1.89755 1.90900 1.87345 2.01703 2.19474 2.07140 2.11793 2.11259 2.05260 2.14140 2.03941 2.10229 2.14206 2.13291 2.00821 2.13911 1.95366 2.19040 1.98251 1.89748 1.89666 1.91212 1.90754 1.86378 2.04989 1.90278 2.33052 1.96181 2.17116 2.15022 2.04708 2.06679 2.16931 1.93338 1.91660 1.93388 1.90127 1.87594 1.90188 3.15258 3.17954 3.11539 3.15144 0.00058 3.13790 -0.00085 -0.11114 3.03525 3.03752 -0.09928 1.47480 -2.70782 -0.66862 -1.67349 0.42708 2.46629 1.49096 -0.68731 -2.69798 -1.64391 2.46100 0.45033 -0.03630 3.09522 3.12714 -0.02452 -0.00481 3.13524 3.11425 -0.02889 3.13761 -3.13897 0.00766 3.13435 -0.01096 -0.00016 -3.14065 -3.12411 0.00117 0.01277 3.13804 3.12769 -0.05667 -0.00915 3.08968 2.97252 0.87057 -1.18770 0.87720 -1.22475 3.00017 -1.15863 3.02260 0.96433 -2.29705 0.85847 -0.12490 3.03062 1.91115 -1.21652 3.12519 -0.00607 -0.00100 -3.13227 -0.00118 3.12828 -3.10059 0.02887 0.01014 -3.13612 -3.14117 -0.00424 -3.13889 0.01442 0.00788 -3.12199 -3.11601 0.01836 0.01117 -3.13765 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0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00007 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00007 0.00000 -0.00001 -0.00001 -0.00013 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00016 -0.00012 -0.00004 -0.00001 -0.00001 -0.00017 0.00010 0.00007 0.00012 0.00000 -0.00008 -0.00007 -0.00005 0.00009 0.00000 -0.00004 0.00008 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00003 0.00004 0.00009 -0.00005 -0.00004 -0.00008 0.00001 0.00010 0.00003 -0.00002 -0.00004 -0.00009 0.00000 0.00009 -0.00003 0.00002 0.00001 -0.00003 0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00006 -0.00004 0.00010 -0.00005 -0.00006 0.00005 0.00001 0.00001 0.00005 0.00009 0.00000 -0.00009 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00005 0.00015 0.00030 -0.00006 -0.00043 0.00013 0.00039 -0.00057 -0.00069 -0.00051 -0.00062 0.00049 0.00048 0.00054 0.00044 0.00042 0.00048 0.00067 0.00069 0.00069 0.00073 0.00075 0.00075 -0.00009 -0.00017 0.00020 0.00012 0.00024 0.00020 -0.00005 -0.00009 -0.00016 -0.00047 -0.00073 0.00063 0.00029 0.00036 0.00018 -0.00005 -0.00021 0.00006 -0.00010 0.00017 -0.00001 0.00005 -0.00012 -0.00105 -0.00105 -0.00107 -0.00108 -0.00108 -0.00109 -0.00112 -0.00111 -0.00113 -0.00039 -0.00041 -0.00044 -0.00045 -0.00047 -0.00049 -0.00030 -0.00022 -0.00015 -0.00007 0.00000 -0.00012 0.00017 0.00005 0.00010 0.00034 0.00002 0.00026 0.00011 0.00023 -0.00016 -0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00075 -0.00082 -0.00077 -0.00071 -0.00078 -0.00073 -0.00027 -0.00069 0.00006 -0.00036 -0.00007 0.00012 0.00035 0.00054 0.00033 0.00029 0.00031 0.00013 0.00010 0.00012 3.42353 3.42784 3.40873 2.39961 2.63587 2.78779 2.80337 2.65467 2.65396 1.94918 2.52276 2.61522 2.61362 2.25463 2.55449 2.26502 2.69446 2.72875 2.95762 2.08597 2.08455 2.87916 2.08713 2.09206 2.66055 2.05836 2.62545 2.06263 2.74267 2.77993 2.09122 2.08760 2.70289 2.06732 2.54939 2.07361 2.87202 2.06661 2.08086 2.08599 2.08737 2.68062 2.74673 2.68441 2.84869 2.08837 2.08007 2.08826 1.61674 2.12206 2.12983 2.03128 2.22761 1.99654 2.05883 2.03896 1.97079 1.89635 2.09535 2.10828 2.07955 1.96352 1.89056 1.92794 1.89957 1.91258 1.86679 1.97484 1.92395 1.86783 1.93527 1.90122 1.85545 2.10875 2.13819 2.03613 2.09783 2.10434 2.08022 2.14889 2.04349 2.09077 1.94546 1.91350 1.92332 1.89758 1.90898 1.87341 2.01694 2.19474 2.07149 2.11790 2.11261 2.05261 2.14136 2.03946 2.10228 2.14208 2.13288 2.00823 2.13905 1.95362 2.19050 1.98246 1.89741 1.89670 1.91213 1.90755 1.86383 2.04998 1.90278 2.33042 1.96179 2.17116 2.15024 2.04712 2.06679 2.16928 1.93341 1.91662 1.93384 1.90127 1.87594 1.90187 3.15263 3.17968 3.11569 3.15138 0.00015 3.13802 -0.00046 -0.11172 3.03456 3.03701 -0.09990 1.47529 -2.70734 -0.66808 -1.67305 0.42750 2.46677 1.49163 -0.68662 -2.69729 -1.64319 2.46175 0.45108 -0.03639 3.09505 3.12734 -0.02440 -0.00457 3.13544 3.11420 -0.02898 3.13744 -3.13944 0.00693 3.13498 -0.01067 0.00021 -3.14047 -3.12416 0.00096 0.01282 3.13795 3.12786 -0.05668 -0.00909 3.08955 2.97147 0.86952 -1.18876 0.87612 -1.22583 2.99907 -1.15975 3.02149 0.96321 -2.29744 0.85806 -0.12534 3.03016 1.91067 -1.21701 3.12489 -0.00629 -0.00116 -3.13234 -0.00118 3.12816 -3.10042 0.02893 0.01024 -3.13578 -3.14114 -0.00397 -3.13878 0.01465 0.00773 -3.12203 -3.11602 0.01837 0.01118 -3.13762 -3.09453 -0.96094 1.06145 0.04864 2.18223 -2.07856 0.00064 3.14099 -3.13714 0.00321 -0.00058 3.14004 -3.14094 -0.00033 2.09240 -0.00847 -2.11036 -1.04820 3.13411 1.03222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000018 0.004769 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.444593e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 19 20 20 22 23 24 24 24 25 26 26 27 28 28 28 23 9 25 22 11 12 13 16 22 40 7 18 25 21 27 29 14 15 17 30 31 20 32 33 16 34 19 35 18 21 36 37 19 38 23 39 24 41 42 43 44 26 27 29 28 45 46 47 1.8116 1.8139 1.8038 1.2698 1.3949 1.4753 1.4835 1.4048 1.4044 1.0315 1.335 1.3839 1.383 1.1931 1.3518 1.1986 1.4259 1.444 1.5651 1.1039 1.1031 1.5236 1.1045 1.1071 1.4079 1.0892 1.3893 1.0915 1.4514 1.4711 1.1066 1.1047 1.4303 1.094 1.3491 1.0973 1.5198 1.0936 1.1011 1.1039 1.1046 1.4185 1.4535 1.4205 1.5075 1.1051 1.1007 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 9 11 11 12 16 16 22 7 6 2 4 4 14 4 4 4 17 17 30 4 4 4 20 20 32 11 11 16 11 11 19 5 5 14 12 12 12 21 21 36 6 6 16 15 15 18 13 13 23 3 3 5 1 1 20 22 22 22 42 42 43 2 2 7 25 25 27 9 9 26 27 27 27 45 45 46 2 4 4 4 5 5 5 6 7 9 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 25 12 13 13 22 40 40 18 25 27 14 15 15 17 30 31 30 31 31 20 32 33 32 33 33 16 34 34 19 35 35 14 18 18 21 36 37 36 37 37 16 19 19 18 38 38 23 39 39 5 24 24 20 41 41 42 43 44 43 44 44 7 26 26 27 29 29 26 28 28 45 46 47 46 47 47 92.6327 121.5855 122.0302 116.3831 127.6352 114.3841 117.9696 116.826 112.9185 108.6536 120.0643 120.7896 119.1455 112.4946 108.3212 110.4674 108.8417 109.586 106.9542 113.15 110.2364 107.0142 110.8825 108.9334 106.3104 120.8231 122.5105 116.6602 120.2013 120.5682 119.1857 123.1169 117.0862 119.7944 111.4711 109.6349 110.1922 108.7218 109.3776 107.3408 115.5676 125.7493 118.6825 121.3487 121.0426 117.6052 122.693 116.8496 120.4526 122.731 122.2069 115.062 122.5618 111.9365 125.5006 113.5894 108.7173 108.6704 109.5565 109.2939 106.7866 117.45 109.021 133.5287 112.4033 124.3981 123.1986 117.2893 118.4183 124.2923 110.7747 109.8131 110.8034 108.9345 107.4836 108.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 8 10 8 21 29 21 17 26 17 3 1 3 -1 -1 -2 180.6297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.174 178.4986 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 25 9 9 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 22 22 40 40 16 16 40 40 18 7 7 6 6 2 2 4 4 15 15 4 4 14 14 4 4 4 30 30 30 31 31 31 4 4 32 32 33 33 11 11 34 34 11 11 35 35 5 5 14 14 6 6 16 16 13 13 39 39 3 3 3 5 5 5 2 2 7 7 25 25 29 29 9 9 9 26 26 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 9 25 25 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 22 22 22 22 7 18 18 25 25 27 27 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 16 16 16 16 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 27 7 26 14 15 14 15 17 30 31 17 30 31 20 32 33 20 32 33 14 18 14 18 3 24 3 24 25 16 19 2 26 26 28 16 34 16 34 19 35 19 35 21 36 37 21 36 37 21 36 37 23 39 23 39 23 39 5 18 5 18 18 38 18 38 6 19 6 19 15 38 15 38 1 41 1 41 42 43 44 42 43 44 27 29 27 29 9 28 9 28 45 46 47 45 46 0.033 179.7882 -0.0486 -6.3681 173.9068 174.0369 -5.6883 84.4996 -155.1467 -38.309 -95.8836 24.4701 141.3078 85.4257 -39.38 -154.5828 -94.1893 141.0051 25.8023 -2.0801 177.3432 179.1719 -1.4048 -0.2757 179.6358 178.4332 -1.6553 179.7716 -179.8499 0.439 179.5849 -0.628 -0.0089 -179.9461 -178.9982 0.067 0.7314 179.7966 179.2036 -3.247 -0.5241 177.0254 170.3129 49.8798 -68.0499 50.2598 -70.1733 171.897 -66.3849 173.182 55.2523 -131.611 49.1869 -7.1563 173.6416 109.5007 -69.7014 179.0604 -0.348 -0.0575 -179.4659 -0.0678 179.2375 -177.6509 1.6543 0.5809 -179.6863 -179.9757 -0.2429 -179.8454 0.8263 0.4516 -178.8767 -178.5341 1.0519 0.6401 -179.7739 -177.2604 -55.011 60.8609 2.8275 125.077 -119.0511 0.0518 180.0049 -179.7484 0.2047 -0.0292 179.904 -179.9829 -0.0497 119.8672 -0.5017 -120.9324 -60.0652 179.5658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.76759999999973 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6.962023 2.386732 1.453497 0.000000 13.554571 4.035825 8.968157 11.078547 6.887049 5.478370 5.140134 14.062107 2.457509 3.822574 9.691760 11.800320 12.040954 8.916042 9.192811 7.508799 12.069481 6.857540 7.853061 12.490914 13.134880 7.708414 12.689168 7.206176 3.823999 2.618037 1.507468 0.000000 11.219615 4.021167 5.932267 8.178993 3.805890 2.842884 3.178064 10.992879 3.720322 1.198583 6.820773 8.788109 9.268211 5.910376 6.561268 4.506361 9.041765 4.111517 5.347384 9.812206 10.073583 4.690213 10.206635 4.439316 2.511365 1.420544 2.528178 3.081160 0.000000 5.693783 11.045855 5.318796 2.102072 6.231017 7.474112 8.370313 3.490442 12.271673 9.580625 3.359557 1.103857 2.546952 3.920175 4.530678 5.318619 2.187194 6.129363 5.765684 3.120885 2.681164 6.232964 4.463646 7.682381 9.658153 10.314399 11.751786 12.808114 9.812544 0.000000 6.451518 10.019543 3.665363 2.128695 4.668899 6.253034 7.302856 3.681324 11.075288 8.010520 2.696117 1.103104 3.365982 2.635441 4.077484 3.959233 2.196303 5.010000 5.021180 3.968283 2.816320 4.563504 5.255195 5.985208 8.492482 8.982811 10.430289 11.383753 8.344631 1.773556 0.000000 4.461555 9.119103 6.656246 2.134050 6.380189 6.338767 6.756258 6.382492 10.636882 9.274776 2.713963 3.362353 1.104473 4.073239 2.679563 5.046512 3.986466 5.024704 3.986566 2.177345 5.283937 7.051559 2.651440 8.547704 8.128647 9.143651 10.455374 11.750118 9.096963 3.561544 4.221120 0.000000 4.759405 10.627721 6.628678 2.094651 6.954213 7.499830 8.120588 5.063189 12.059619 10.135954 3.356902 2.532704 1.107073 4.496910 3.951234 5.760416 3.138497 6.124607 5.325496 2.154416 4.109827 7.313294 3.162167 8.826102 9.484942 10.374559 11.751098 12.964042 10.137151 2.263888 3.552649 1.769819 0.000000 7.480219 8.435137 2.067002 2.725392 2.671933 4.530454 5.717348 4.780098 9.332816 6.042056 2.211100 2.567196 4.202901 1.089239 3.481363 2.131890 2.861233 3.440850 3.926187 5.059439 3.809964 2.680787 6.134938 4.186728 6.793507 7.140996 8.593221 9.480854 6.413759 3.622282 2.095181 4.632990 4.667426 0.000000 4.406493 7.161568 6.306951 2.726052 5.344875 4.643865 4.872716 7.615736 8.722632 7.833182 2.208990 4.192533 2.584896 3.467967 1.091506 3.941937 5.078180 3.439800 2.144906 2.875535 6.471586 6.342368 2.946375 7.747778 6.251260 7.360901 8.620507 9.973650 7.483253 4.677890 4.612322 2.142025 3.646417 4.398918 0.000000 7.313765 10.875686 5.126495 2.714782 6.052879 7.330309 8.239093 3.196314 12.035657 9.284368 3.614775 2.199554 3.181997 3.983417 4.726509 5.242879 1.106635 6.063429 5.813528 4.550809 2.105663 6.009861 5.682437 7.401049 9.471642 10.069101 11.486659 12.499910 9.539177 2.588224 3.104592 3.546800 2.694935 3.676213 4.990848 0.000000 8.000956 10.028015 3.381716 2.860158 4.542415 6.259161 7.344951 3.213368 10.995167 7.771400 3.182517 2.205314 3.988625 2.879308 4.489251 4.012838 1.104719 5.114987 5.278148 5.254620 2.112566 4.305125 6.431792 5.651409 8.464862 8.866129 10.297945 11.187077 8.164472 3.100708 2.508267 4.375892 3.925465 2.270307 5.118223 1.781516 0.000000 6.286049 4.676692 6.385773 4.630441 4.600236 2.750087 2.516644 9.223724 6.251843 6.105639 3.457883 5.944947 4.968660 3.931214 2.166701 3.459292 6.656443 2.166259 1.093979 5.252887 8.067603 5.924309 5.198350 7.034224 3.854708 5.085425 6.241397 7.654670 5.486151 6.681651 6.052894 4.494075 6.009412 5.019319 2.485936 6.728258 6.311505 0.000000 2.938253 10.413778 7.003243 2.801078 7.108941 7.462864 8.004857 6.269427 11.861736 10.147892 3.693215 3.269662 2.244014 4.791910 4.062882 5.911746 4.680585 6.151341 5.316906 1.097312 5.468444 7.566295 2.127141 9.036257 9.344471 10.263932 11.602059 12.832129 10.092370 2.799253 3.646100 3.139021 2.645851 5.063215 3.691556 4.796315 5.375534 5.902120 0.000000 9.531839 5.727167 3.247431 5.767135 1.031507 2.200281 3.469555 8.236744 6.119225 2.387292 4.521941 6.155188 7.037011 3.353838 4.740461 2.057674 6.376811 2.516544 3.941033 7.703601 7.337913 2.096442 8.367187 2.574630 3.923883 3.752112 5.150187 5.857722 2.776984 7.197535 5.658453 7.062376 7.796488 3.683979 5.808087 6.988154 5.513649 4.611157 7.877848 0.000000 2.440891 9.374400 8.563764 4.031255 7.960907 7.331033 7.401883 8.423957 11.063248 10.545988 4.400028 5.245843 2.834402 5.810912 3.780937 6.563642 6.250354 6.161885 4.838546 2.174759 7.420325 8.819949 1.093611 10.283758 8.743570 9.948559 11.127022 12.534219 10.169086 5.143285 5.898387 2.509804 3.481612 6.516844 2.747531 5.914782 6.721721 4.901061 3.134485 8.496118 0.000000 11.456108 7.280815 3.360653 7.370594 2.569494 4.318995 5.464390 8.659933 7.179544 2.357864 6.312683 7.385875 8.766743 4.951931 6.804088 3.968066 7.364033 4.723020 6.134753 9.494687 7.988845 2.204970 10.305936 1.101148 5.538169 4.837150 5.955079 6.124396 3.459250 8.412749 6.730099 8.913126 9.383402 4.828003 7.891770 8.111787 6.411176 6.831178 9.528537 2.220491 10.525007 0.000000 11.885301 8.784039 2.732406 7.292288 3.214935 5.520084 6.760401 7.572084 8.779394 4.031798 6.480761 7.013052 8.732629 5.075481 7.266207 4.498600 6.670621 5.581444 6.882131 9.633374 7.049285 2.145966 10.604862 1.103864 7.018041 6.433331 7.577160 7.733580 5.095419 8.018764 6.394531 8.952261 9.154625 4.618060 8.345607 7.441868 5.675665 7.728303 9.628594 3.373417 10.863934 1.801333 0.000000 11.421645 8.758951 2.767346 7.274308 3.177900 5.487333 6.731639 7.802967 8.759564 4.014726 6.454758 6.965807 8.743434 5.043781 7.238027 4.462873 6.980057 5.548858 6.851306 9.394518 7.320428 2.145905 10.356227 1.104600 6.991944 6.411557 7.559159 7.721818 5.075292 7.887338 6.138379 9.103343 9.250780 4.590290 8.309885 7.891854 6.139809 7.694451 9.233694 3.329330 10.746521 1.799014 1.772839 0.000000 13.966340 4.636894 8.746404 11.122677 6.781051 5.633497 5.448593 13.834305 3.189091 3.622930 9.754886 11.779079 12.132019 8.903694 9.350871 7.506683 11.905511 6.978106 8.049867 12.707398 12.931503 7.491657 12.980614 6.888046 4.220827 2.942937 2.162305 1.105125 3.085856 12.823243 11.384409 11.827937 12.998831 9.399240 10.179437 12.320648 10.965379 7.939021 13.067758 5.764280 12.812006 5.803951 7.272550 7.478242 0.000000 14.270422 4.314310 10.060315 12.022406 7.953225 6.392145 5.895900 15.126537 2.528559 4.923278 10.629728 12.798799 12.926565 9.918303 10.044292 8.515214 13.089099 7.775929 8.679430 13.337758 14.183130 8.802905 13.459075 8.303933 4.526384 3.505529 2.146846 1.100735 4.152143 13.795654 12.404590 12.591955 13.870022 10.521721 10.767258 13.487793 12.217941 8.378909 13.707087 6.927114 13.259710 7.219501 8.818910 8.806235 1.795095 0.000000 13.595916 4.641047 8.753315 11.123754 6.768521 5.625526 5.446999 13.960393 3.195530 3.608163 9.752230 11.758394 12.156247 8.895492 9.350065 7.496822 12.087151 6.972344 8.047883 12.544747 13.082604 7.488412 12.799829 6.877671 4.219090 2.937452 2.162623 1.105070 3.073824 12.748878 11.246962 11.962469 13.081412 9.390408 10.173683 12.605948 11.217361 7.935932 12.793976 5.745442 12.737177 5.793772 7.473102 7.250116 1.782213 1.795440 0.000000 0.1743301 0.0668395 0.0500648 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= 315 315 315 315 317 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 23871 NPrTT= 120956 LenC2= 17956 LenP2D= 53547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 2.75D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 312 312 313 313 314 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2048.95857557586 -2048.93114760000 0.027427975860 -2046.81452245816 2.116625141845 -2049.15063084917 -2.336108391013 -2049.35375991449 -0.203129065321 -2049.47761944249 -0.123859527996 -2049.50501131880 -0.027391876312 -2049.51410118614 -0.009089867339 -2049.51451482112 -0.000413634978 -2049.51475964800 -0.000244826884 -2049.51483010851 -0.000070460508 -2049.51486215569 -0.000032047185 -2049.51488990662 -0.000027750924 -2049.51490100535 -0.000011098736 -2049.51505297355 -0.000151968192 -2049.51505987987 -0.000006906323 -2049.51505431385 0.000005566018 -2049.51506162009 -0.000007306238 -2049.51506182960 -0.000000209514 -2049.51506183463 -0.000000005028 -2049.51506183499 -0.000000000357 -2049.51506183503 -0.000000000041 -2049.51506183511 -0.000000000083 -2049.51506184 23 2.043921383910e+03 -1.048251108874e+04 3.554000511479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373640 IEndB= 373640 NGot= 498073600 MDV= 497833907 LenX= 497833907 LenY= 497716502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00784118e+00 1.78554553e+00 1.20384891e+00 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 17 16 8 7 7 7 7 7 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 0.003219068 0.030475218 -0.038461958 -0.040629312 0.076821961 0.021319897 -0.054449560 -0.001430604 -0.008852720 0.012639903 -0.008582811 0.005188655 0.006043533 0.000595156 0.001185021 -0.007416856 -0.019951593 0.040066240 0.008355714 0.010500746 -0.044504844 -0.034782604 -0.059979760 -0.024607663 0.040660170 -0.009598564 -0.001330633 -0.015646198 -0.063409710 -0.020458793 -0.030048394 0.003344276 -0.003767960 -0.006889442 0.007114979 -0.010051866 -0.010983323 0.000671705 -0.002261458 -0.004805170 0.003044371 0.000438653 0.012602172 0.018929962 0.011239751 -0.013928376 -0.016093046 -0.005460698 -0.006426170 -0.015851025 0.004850383 -0.024132703 0.009648880 0.008917387 -0.003012119 0.002478555 0.001097947 -0.005524006 0.005560764 0.000926292 0.033328242 0.057348359 0.026411276 0.049964436 -0.001755810 0.009269552 0.000092387 -0.011766497 0.025788099 0.001815889 -0.004422275 0.003027820 0.005756319 -0.004797074 -0.005335087 -0.003010772 -0.025099502 -0.010922198 0.035318262 -0.011019582 -0.002488862 0.008976068 -0.008545189 -0.001944571 0.017275946 0.064727430 0.021932311 -0.004121942 0.003418900 0.000083332 0.006769212 -0.004292282 -0.000478524 0.005765620 0.003855192 0.003170698 -0.005218544 -0.006202031 0.001152250 0.002251695 -0.011172249 -0.004064290 -0.006090383 0.003113838 -0.001398053 -0.004443787 0.002378152 0.003703583 0.006896443 -0.001688570 0.000188515 0.004151921 0.003077127 0.001673609 -0.001390973 -0.004362135 -0.005314907 0.004287014 -0.006469381 -0.001351693 0.002332104 0.000986172 0.008551068 0.008413831 -0.000444858 0.001517410 -0.002671277 -0.003039005 -0.001716012 0.006912444 -0.000774244 -0.004701141 0.000822558 -0.007207563 0.002013475 -0.000149383 0.004551570 0.001506227 0.001120344 -0.004687949 -0.005745521 0.076821961 0.018883696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2049.61463967578 -2049.61463385965 0.000005816125 -2049.61488775237 -0.000253892714 -2049.61488875198 -0.000000999615 -2049.61488373560 0.000005016376 -2049.61489537665 -0.000011641047 -2049.61489586066 -0.000000484006 -2049.61489589002 -0.000000029365 -2049.61489589258 -0.000000002555 -2049.61489589313 -0.000000000557 -2049.61489589315 -0.000000000022 -2049.61489589317 -0.000000000013 -2049.61489589 12 2.041506871583e+03 -1.031828239068e+04 3.473690477925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373640 IEndB= 373640 NGot= 498073600 MDV= 497833907 LenX= 497833907 LenY= 497716502 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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22.402598 22.422821 22.512087 22.553154 22.560451 22.562462 22.580646 22.619205 22.622549 22.622960 22.635794 22.642321 22.657310 22.692508 22.722803 22.768753 31.460137 31.468617 31.479285 31.499591 31.505393 31.523211 31.569412 41.532729 191.633479 217.573889 137.017003 121.095943 29.117434 22.046474 22.045049 22.045819 22.043860 22.047111 22.047936 22.047044 15.958903 15.953140 15.956222 15.957641 15.957367 15.955003 15.958213 15.955034 15.956714 15.948009 15.949632 15.953772 15.952608 15.955908 15.953785 15.953901 15.951881 15.955529 15.954147 21.398179 18.393863 20.479162 20.497523 20.498105 17.455839 17.461370 17.472650 2.310902 2.186375 1.811322 1.850572 2.094151 2.208068 2.221451 2.378602 1.798716 1.773536 1.644747 1.834269 1.872426 1.801343 1.766666 1.778831 1.560119 1.741678 1.752763 1.850603 1.572562 1.798961 1.608409 1.457658 1.480748 1.618756 1.362338 1.516150 1.442937 1.376986 1.448418 1.248644 1.240449 1.686470 1.619682 1.564409 1.398449 1.202942 1.219628 1.180027 1.319447 1.499799 1.530253 1.158113 1.531042 1.252327 1.327673 1.426640 1.406753 1.413065 1.553765 1.696144 1.322744 1.481178 1.538534 1.695728 1.880020 1.430919 1.724565 1.895760 1.788470 1.546902 1.440115 1.559343 2.345434 1.537079 2.007109 1.615435 1.766604 1.701087 1.634348 2.359033 2.034946 1.703529 1.871870 1.589412 1.611616 1.884379 2.252836 1.792295 2.380684 2.017945 2.041178 1.809397 1.871943 1.984073 2.725098 1.308154 1.220454 1.459035 1.548664 1.780590 1.543141 1.504620 1.380340 1.405637 1.603076 1.705609 1.323908 1.553772 1.347509 1.522061 1.398327 1.303962 1.397978 1.574946 1.461949 1.513782 1.513826 1.391733 1.075848 1.373081 1.111894 1.728550 1.680451 1.334877 2.252049 1.384902 1.864736 1.711567 1.455154 1.475243 1.898326 1.518273 1.472779 1.389822 1.473867 1.467853 1.479654 1.488913 1.373124 1.544759 1.458652 1.456146 1.527567 1.679249 1.746373 1.599613 1.767543 1.649079 1.642006 1.767199 1.697374 1.854421 1.812462 1.530900 1.684228 1.725188 1.460250 1.934467 1.777268 1.839865 1.829181 1.799407 1.558064 2.093072 2.141632 1.753527 2.465616 2.040986 2.396518 1.913384 2.063887 1.744220 2.175738 1.839480 2.197067 2.102850 1.936893 1.992145 2.138384 1.945483 2.478685 1.933459 2.031162 1.777652 2.592893 2.476413 3.090582 2.535279 2.195303 2.159011 2.455386 2.393952 2.043166 2.391797 2.212973 2.031871 2.409385 2.247410 2.228998 2.371828 2.179613 2.532591 2.413033 2.079240 2.288341 2.105538 2.357013 2.632163 2.285102 2.644785 2.892562 2.239743 2.167264 2.371675 2.848422 2.306801 2.259496 2.345773 2.652241 2.444335 2.579959 2.482473 2.953124 2.630577 2.914568 2.969887 2.920916 2.825842 3.322230 2.937487 3.120370 3.067147 3.081469 2.865179 3.028988 3.005327 2.919311 2.863170 2.840335 2.957610 3.098651 3.080495 2.948562 2.521937 2.826301 2.553743 2.757286 2.869806 2.870090 2.981867 2.978079 2.831312 3.011119 2.876603 2.944148 2.810592 2.906957 2.788496 2.693485 2.867776 2.829002 2.792414 3.315829 3.187118 3.352805 4.004994 3.097824 3.014655 3.671338 3.595807 3.298038 3.554581 3.852098 3.971586 4.113359 4.910376 13.832867 13.878948 13.858056 16.517348 16.519973 16.574703 29.759351 34.801867 57.413184 57.416359 57.394417 57.404088 57.416956 57.394767 57.406751 57.407820 57.406635 57.412989 57.388595 57.407072 57.383766 57.392570 57.396159 57.398932 57.386575 57.402069 57.384520 80.082660 80.062489 80.072305 80.068103 80.063602 80.069504 80.043960 105.846316 495.242535 561.797333 2.041506871583D+03 PT26040.100S 2017-09-21T14:34:01.000+02:00 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 Cl S O N N N N N 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 0.015115 0.561883 -0.225999 -0.142943 -0.460924 -0.041152 0.091551 0.014377 -0.414320 -0.001492 0.572843 -0.486360 -0.574154 -0.537889 -0.401032 0.291339 -0.430952 0.147974 -0.406729 0.063059 -0.164181 0.203689 -0.522829 -0.791997 -0.520020 0.213999 0.214148 -0.748056 -0.232681 0.249879 0.273619 0.243438 0.242266 0.331301 0.233404 0.250513 0.298400 0.241302 0.254954 0.329718 0.264892 0.223663 0.257194 0.265600 0.243851 0.264658 0.245080 0.00000 -14.05609 -14.05351 -14.04057 -14.02913 -14.02456 -10.02075 -9.99367 -9.99339 -9.98875 -9.98873 -9.98643 -9.98375 -9.97619 -9.96927 -9.96877 -9.96420 -9.96284 -9.96073 -9.95354 -9.93805 -9.93695 -9.92311 -9.91139 -9.89644 -9.20531 -7.74882 -7.03112 -7.01755 -7.01679 -5.77146 -5.76636 -5.75974 -0.96617 -0.96131 -0.92047 -0.89233 -0.87944 -0.85144 -0.84893 -0.81622 -0.80857 -0.78020 -0.76232 -0.74081 -0.73262 -0.71923 -0.71357 -0.68180 -0.66673 -0.65901 -0.65216 -0.61872 -0.59608 -0.57463 -0.55765 -0.55178 -0.54030 -0.52456 -0.52273 -0.50882 -0.49683 -0.47850 -0.47168 -0.45915 -0.45150 -0.44644 -0.43965 -0.43053 -0.42343 -0.42045 -0.41313 -0.41114 -0.40374 -0.39949 -0.39651 -0.39553 -0.39046 -0.37777 -0.36927 -0.36750 -0.36556 -0.36103 -0.35709 -0.35018 -0.34686 -0.34011 -0.33700 -0.33551 -0.32932 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74384 1.22402 0.97435 1.01126 1.09109 0.92524 1.80168 1.79435 1.79129 0.22781 0.22781 0.22813 0.90502 0.81818 0.77826 0.95809 0.79298 0.72578 0.74117 1.22715 0.98005 1.00526 1.12199 0.83880 1.78788 1.79772 1.80675 0.21225 0.21028 0.20940 0.56778 0.69893 0.80667 0.24117 0.50667 0.82072 1.13250 0.85922 0.97079 0.86386 1.05306 1.29923 1.02989 0.22915 0.44365 0.39329 1.15914 0.83110 0.81157 0.73711 0.95044 0.96292 1.16570 0.02576 0.11525 0.38518 1.15915 0.83106 0.82585 0.75883 1.02102 0.97236 1.12695 0.22153 0.09270 0.44669 1.15985 0.83007 0.89369 0.82259 0.97733 1.06402 0.82915 0.09012 0.15591 0.28526 1.15986 0.83011 0.89425 0.81811 0.93126 1.05904 0.88152 0.02816 0.15496 0.27345 1.16046 0.82960 0.95600 0.75207 0.93053 0.94225 0.82958 0.19495 0.18614 0.22133 1.16028 0.82976 0.91647 0.94163 0.94568 0.91714 0.89629 0.29243 0.14403 0.33738 1.16033 0.82970 0.93899 0.78562 0.85783 1.02749 0.85027 0.22085 0.15884 0.24517 1.17443 0.81395 0.77035 0.33653 0.83432 0.94973 0.77566 -0.10453 -0.25478 0.17931 1.17432 0.81422 0.73424 0.67104 0.91571 0.81944 0.89877 0.20489 0.08689 0.13244 1.17429 0.81420 0.73312 0.69403 0.90664 0.83522 0.90657 0.21000 0.12174 0.13473 1.17421 0.81398 0.73927 0.58625 0.90642 0.93928 0.82580 0.11903 0.12552 0.25975 1.17430 0.81404 0.74665 0.55006 0.92493 0.90955 0.80431 0.06342 0.10440 0.26177 1.17440 0.81383 0.76573 0.36362 0.93507 0.85145 0.77641 -0.10056 -0.06578 0.17704 1.17424 0.81422 0.72831 0.64536 0.91794 0.86886 0.90773 0.16572 0.08005 0.11407 1.17427 0.81392 0.75951 0.37029 0.85068 0.91918 0.84497 0.02358 0.06325 0.22135 1.17437 0.81399 0.75448 0.56720 0.93488 0.93660 0.74103 0.02605 0.12269 0.20948 1.17444 0.81417 0.76032 0.41027 0.78769 0.90057 0.90144 0.19790 -0.09790 0.09184 1.17465 0.81383 0.78681 0.32569 0.84952 0.86377 0.79283 0.16940 0.15944 0.20619 1.17462 0.81412 0.79812 0.25480 0.88252 0.85626 0.71638 0.01374 0.09972 0.16099 1.17455 0.81414 0.75787 0.68191 0.82467 0.89314 0.82229 0.26683 0.07850 0.15568 1.17415 0.81427 0.72220 0.74683 0.91734 0.90343 0.93154 0.18751 0.18950 0.22369 1.17443 0.81385 0.75558 0.65128 0.88270 0.86735 0.80744 0.12009 0.11656 0.25893 1.17419 0.81408 0.74272 0.37637 0.90271 0.87037 0.88956 -0.06723 -0.08587 0.21452 1.17450 0.81389 0.77712 0.33251 0.90753 0.86104 0.76490 0.00717 -0.06066 0.19420 1.17417 0.81433 0.72596 0.71634 0.90080 0.90625 0.93469 0.18103 0.17889 0.20200 1.17460 0.81357 0.78949 0.31507 0.79340 0.93007 0.79681 0.19723 0.13315 0.19902 0.51445 0.23169 0.51158 0.21366 0.51271 0.24198 0.51112 0.24236 0.50360 0.17600 0.51688 0.24189 0.50398 0.24646 0.50276 0.20044 0.50880 0.21082 0.50815 0.23286 0.47377 0.13196 0.50865 0.22674 0.50467 0.19846 0.50339 0.24726 0.50299 0.24736 0.50458 0.25258 0.50539 0.23759 0.50458 0.25251 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 Cl S O N N N N N 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 -0.019174 0.419350 -0.274650 -0.144171 -0.456139 -0.107979 -0.030719 -0.002905 -0.381096 -0.075102 0.525027 -0.451967 -0.530547 -0.489519 -0.353424 0.308794 -0.416491 -0.041001 -0.280777 0.059263 -0.142133 0.228726 -0.469569 -0.810465 -0.448209 0.168589 0.227803 -0.734460 -0.142433 0.253858 0.274769 0.245311 0.246521 0.320399 0.241235 0.249563 0.296797 0.280379 0.258996 0.394271 0.264618 0.296875 0.249354 0.249649 0.242843 0.257026 0.242912 0.00000 -7.97028739e-01 1.32799508e+00 8.01289476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0258 3.3754 2.0367 4.4323 -198.5785 -208.5717 -182.0147 -36.9715 -12.2782 4.8478 -2.1902 -12.1834 14.3736 -36.9715 -12.2782 4.8478 111.8013 -137.3592 3.9569 115.2770 9.1043 19.5548 -14.3625 -73.3928 39.1655 -32.4556 -20478.7769 -7426.7292 -703.3428 -1390.6422 -750.1518 -28.6315 288.7314 -481.6450 136.7565 -5518.5906 -3257.1063 -1285.8707 89.1240 -306.5642 107.5475 0 -2049.6148959 6.095E-9 2.111E-5 -1.6283679,-9.058031,10.6863989,-27.487425,-9.1285054,3.6042215 C01 [X(C19H18Cl1N7O1S1)] -0.7970287 1.3279951 0.8012895 @ -0.000005889 0.000016633 -0.000017072 0.000010967 -0.000022903 0.000033352 -0.000020536 -0.000022169 -0.000010678 0.000012569 -0.000009041 -0.000009185 0.000045968 0.000095882 0.000024050 0.000036784 0.000010292 0.000031565 -0.000105770 -0.000028306 -0.000018181 0.000016340 0.000012625 -0.000003958 0.000009839 0.000016860 -0.000024060 -0.000018262 -0.000027686 -0.000005471 0.000002043 0.000014929 0.000024885 -0.000005833 0.000019684 -0.000033263 0.000004710 -0.000012790 0.000011399 0.000007505 0.000012339 0.000001765 0.000006661 0.000015311 0.000002516 -0.000008956 -0.000011440 -0.000007362 -0.000005293 -0.000015516 0.000001879 -0.000047488 -0.000022470 -0.000033842 -0.000007142 0.000000548 0.000020738 -0.000009742 -0.000005996 -0.000014496 -0.000013703 -0.000002297 0.000005994 0.000045943 -0.000031005 0.000011516 0.000004817 -0.000028722 0.000039214 -0.000036776 -0.000016477 -0.000016231 0.000075269 0.000011606 -0.000027715 0.000006097 -0.000020765 -0.000020918 -0.000022200 -0.000001101 0.000015369 0.000001421 0.000005530 0.000010462 0.000007729 0.000032620 0.000024841 0.000005772 -0.000004547 0.000003742 0.000011426 0.000001810 0.000012690 0.000002513 -0.000004273 -0.000008203 0.000001606 0.000007774 0.000008593 -0.000001497 0.000004771 -0.000008001 0.000001691 -0.000005214 -0.000006046 0.000007056 -0.000004980 -0.000002152 -0.000007954 -0.000002590 -0.000001404 0.000000330 -0.000001748 -0.000001569 0.000007123 0.000006142 0.000003707 -0.000026757 -0.000024654 -0.000011124 -0.000001934 -0.000001256 -0.000003901 0.000001304 0.000007646 -0.000010659 -0.000003136 0.000016428 0.000002828 0.000019559 0.000012654 0.000006251 0.000001637 0.000000059 -0.000006634 -0.000003602 -0.000003195 0.000001331 -0.000002209 0.000008996 0.000003440 409.76759999999973 AuxInfo=1/0/N:28,24,20,17,15,19,23,21,13,12,14,29,27,22,11,26,18,16,25,1,8,10,5,6,7,9,4,3,2/CRV:3.3,5.3,6.3,7.3,8.2,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.2,25.2,26.2,28.1/rA:47ClSO1NNN2N2N1N2N1C3CCC3C3C3CC3C3C3C2C3C3CC3C3C3CC2HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;;s4;s4;s4;s11;s11;s5s14;s12;s6s16;s15s18;s13;s8s17;s3s5;s1s20;s22;s2s7;s25;s9s26;s27;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s19;s20;s5;s23;s24;s24;s24;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000175395 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H18ClN7OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.76759999999973 0 1 AuxInfo=1/0/N:28,24,20,17,15,19,23,21,13,12,14,29,27,22,11,26,18,16,25,1,8,10,5,6,7,9,4,3,2/CRV:3.3,5.3,6.3,7.3,8.2,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.2,25.2,26.2,28.1/rA:47ClSO1NNN2N2N1N2N1C3CCC3C3C3CC3C3C3C2C3C3CC3C3C3CC2HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;;s4;s4;s4;s11;s11;s5s14;s12;s6s16;s15s18;s13;s8s17;s3s5;s1s20;s22;s2s7;s25;s9s26;s27;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s19;s20;s5;s23;s24;s24;s24;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21459.inp" -scrdir="/scratch/" chk=000175395-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 000175395 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 35 32 16 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000112 0.000035 0.058091 0.017752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.928664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2753.4701403627 342 792 342 111 111 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 47 47 47 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 0 409.76759999999973 AuxInfo=1/0/N:28,24,20,17,15,19,23,21,13,12,14,29,27,22,11,26,18,16,25,1,8,10,5,6,7,9,4,3,2/CRV:3.3,5.3,6.3,7.3,8.2,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.2,25.2,26.2,28.1/rA:47ClSO1NNN2N2N1N2N1C3CCC3C3C3CC3C3C3C2C3C3CC3C3C3CC2HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;;s4;s4;s4;s11;s11;s5s14;s12;s6s16;s15s18;s13;s8s17;s3s5;s1s20;s22;s2s7;s25;s9s26;s27;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s19;s20;s5;s23;s24;s24;s24;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.491737 0.000000 9.446587 8.845776 0.000000 5.182979 9.056527 4.776010 0.000000 8.984273 6.502127 2.348003 4.916496 0.000000 8.499153 3.935442 4.983048 5.634707 2.688361 0.000000 8.598629 2.732453 6.311135 6.417297 4.023138 1.335032 0.000000 9.155625 13.099992 5.337660 4.920996 7.215822 9.245760 10.379928 0.000000 12.129279 1.813930 9.362177 10.356242 7.050986 4.844820 3.951098 14.033734 0.000000 11.555708 5.211485 5.207554 8.125582 3.370699 3.356718 4.050026 10.432668 4.868893 0.000000 5.643521 7.713315 4.200475 1.394860 3.769605 4.240381 5.044765 5.808724 8.973193 6.835630 0.000000 6.069945 10.168784 4.344516 1.475263 5.182922 6.506861 7.463028 3.538306 11.334089 8.539883 2.505524 0.000000 4.218190 9.610793 6.252342 1.483514 6.259524 6.565739 7.127800 5.643431 11.067129 9.341476 2.518217 2.514417 0.000000 6.900538 7.519480 2.839746 2.443656 2.473264 3.695240 4.787298 5.640793 8.539654 5.734437 1.425860 2.885283 3.818183 0.000000 5.234922 6.714998 5.294952 2.468362 4.254244 3.755748 4.209472 7.195444 8.147488 6.829217 1.443995 3.829797 2.923509 2.474615 0.000000 7.676666 6.316113 2.949115 3.733357 1.404816 2.399061 3.616597 6.873359 7.210439 4.393128 2.464269 4.292531 4.980108 1.407935 2.851059 0.000000 7.400199 10.680666 4.219503 2.528355 5.388040 6.958800 7.980474 2.663972 11.753173 8.696360 3.322557 1.565067 3.423732 3.397462 4.640544 4.702004 0.000000 7.380608 5.048496 4.380472 4.254741 2.436590 1.383881 2.316236 8.083588 6.154218 4.393429 2.859954 5.182365 5.195836 2.473806 2.458385 1.451426 5.712755 0.000000 6.202584 5.348341 5.353359 3.730525 3.740660 2.504748 2.822180 8.185374 6.758272 5.763629 2.456371 4.960556 4.311415 2.837693 1.389333 2.478947 5.652542 1.430306 0.000000 2.780739 9.873078 7.096692 2.509846 6.982345 7.074023 7.515847 6.557798 11.392493 9.953841 3.325949 3.387721 1.523588 4.622507 3.442927 5.683399 4.633544 5.752501 4.751744 0.000000 8.322535 12.001587 4.678631 3.811660 6.319649 8.190947 9.285750 1.193099 12.990832 9.596495 4.674139 2.509785 4.599936 4.580355 6.042693 5.848569 1.471091 6.994572 7.040178 5.633269 0.000000 9.752772 7.806583 1.269814 5.336588 1.404370 4.076712 5.407880 6.570585 8.195897 3.938391 4.456233 5.210067 6.783851 3.032622 5.265802 2.520946 5.201763 3.784616 4.991881 7.573851 5.841839 0.000000 1.811557 9.726780 8.177352 3.639605 7.762090 7.404113 7.613435 7.874605 11.354231 10.494887 4.169798 4.692389 2.522267 5.534587 3.817985 6.402646 5.874445 6.177442 4.972532 1.349092 6.934679 8.518824 0.000000 11.175418 8.092764 2.445311 6.856300 2.467882 4.774496 6.029403 7.677936 8.143597 3.406241 5.949333 6.681665 8.302456 4.532525 6.659551 3.826367 6.586192 4.869992 6.207097 9.071249 7.079053 1.519840 9.992937 0.000000 9.880275 1.803796 7.066077 7.744610 4.719618 2.265613 1.382998 11.498337 2.616220 3.629821 6.358914 8.722255 8.501847 5.951866 5.587181 4.661664 9.177194 3.540414 4.202279 8.884871 10.435805 6.006766 8.965539 6.308531 0.000000 11.032224 2.633202 6.997289 8.517596 4.719036 2.886896 2.574331 11.824561 2.396172 2.618630 7.124471 9.326533 9.435793 6.458719 6.575937 5.070307 9.677700 4.270750 5.235691 9.887716 10.830552 5.811183 10.096327 5.765756 1.418526 0.000000 12.185451 2.585769 8.382156 9.930255 6.140453 4.297290 3.749880 13.266387 1.351782 3.608767 8.535601 10.771082 10.795941 7.908492 7.904279 6.522971 11.118719 5.675777 6.535219 11.205095 12.275162 7.168033 11.326346 6.962023 2.386732 1.453498 0.000000 13.554571 4.035825 8.968157 11.078547 6.887048 5.478369 5.140134 14.062107 2.457508 3.822574 9.691760 11.800320 12.040954 8.916041 9.192811 7.508799 12.069482 6.857540 7.853061 12.490913 13.134880 7.708414 12.689168 7.206176 3.823999 2.618036 1.507468 0.000000 11.219615 4.021166 5.932267 8.178993 3.805890 2.842884 3.178064 10.992879 3.720322 1.198584 6.820774 8.788109 9.268211 5.910376 6.561268 4.506361 9.041766 4.111517 5.347384 9.812206 10.073583 4.690214 10.206635 4.439316 2.511364 1.420543 2.528178 3.081160 0.000000 5.693783 11.045855 5.318796 2.102072 6.231017 7.474112 8.370313 3.490442 12.271673 9.580626 3.359557 1.103857 2.546951 3.920175 4.530677 5.318619 2.187194 6.129363 5.765684 3.120885 2.681164 6.232964 4.463645 7.682381 9.658153 10.314399 11.751787 12.808114 9.812544 0.000000 6.451519 10.019542 3.665362 2.128695 4.668899 6.253035 7.302856 3.681324 11.075289 8.010520 2.696117 1.103105 3.365982 2.635441 4.077484 3.959233 2.196303 5.010000 5.021180 3.968283 2.816320 4.563504 5.255195 5.985208 8.492482 8.982811 10.430290 11.383753 8.344631 1.773556 0.000000 4.461555 9.119103 6.656246 2.134051 6.380189 6.338767 6.756258 6.382492 10.636883 9.274776 2.713963 3.362353 1.104474 4.073239 2.679563 5.046511 3.986465 5.024704 3.986566 2.177345 5.283937 7.051559 2.651441 8.547704 8.128647 9.143651 10.455374 11.750118 9.096963 3.561544 4.221120 0.000000 4.759405 10.627721 6.628678 2.094650 6.954213 7.499830 8.120588 5.063189 12.059620 10.135954 3.356902 2.532704 1.107072 4.496910 3.951234 5.760416 3.138496 6.124606 5.325495 2.154416 4.109828 7.313294 3.162167 8.826102 9.484942 10.374560 11.751099 12.964042 10.137150 2.263888 3.552649 1.769819 0.000000 7.480219 8.435137 2.067002 2.725392 2.671933 4.530454 5.717348 4.780098 9.332816 6.042056 2.211100 2.567197 4.202902 1.089240 3.481363 2.131889 2.861233 3.440850 3.926187 5.059439 3.809964 2.680787 6.134938 4.186728 6.793507 7.140996 8.593221 9.480853 6.413758 3.622282 2.095181 4.632990 4.667426 0.000000 4.406493 7.161567 6.306951 2.726053 5.344876 4.643866 4.872716 7.615736 8.722633 7.833183 2.208990 4.192533 2.584897 3.467967 1.091507 3.941937 5.078180 3.439800 2.144905 2.875535 6.471587 6.342369 2.946375 7.747778 6.251260 7.360901 8.620508 9.973650 7.483253 4.677890 4.612323 2.142025 3.646417 4.398918 0.000000 7.313766 10.875686 5.126496 2.714782 6.052879 7.330309 8.239094 3.196314 12.035657 9.284369 3.614775 2.199554 3.181997 3.983418 4.726510 5.242879 1.106634 6.063430 5.813529 4.550810 2.105662 6.009861 5.682438 7.401049 9.471643 10.069101 11.486660 12.499910 9.539178 2.588224 3.104592 3.546801 2.694935 3.676214 4.990849 0.000000 8.000956 10.028015 3.381716 2.860157 4.542415 6.259161 7.344951 3.213368 10.995167 7.771401 3.182517 2.205314 3.988624 2.879309 4.489251 4.012838 1.104719 5.114987 5.278148 5.254619 2.112565 4.305125 6.431792 5.651410 8.464862 8.866129 10.297946 11.187077 8.164472 3.100708 2.508267 4.375892 3.925464 2.270307 5.118223 1.781515 0.000000 6.286049 4.676692 6.385772 4.630440 4.600236 2.750087 2.516644 9.223723 6.251844 6.105640 3.457883 5.944946 4.968660 3.931213 2.166700 3.459292 6.656443 2.166259 1.093979 5.252886 8.067603 5.924309 5.198350 7.034224 3.854709 5.085426 6.241398 7.654670 5.486151 6.681650 6.052894 4.494074 6.009412 5.019319 2.485935 6.728258 6.311505 0.000000 2.938253 10.413777 7.003243 2.801078 7.108941 7.462864 8.004857 6.269428 11.861737 10.147892 3.693215 3.269662 2.244014 4.791910 4.062881 5.911746 4.680585 6.151341 5.316905 1.097312 5.468445 7.566295 2.127140 9.036257 9.344471 10.263932 11.602059 12.832129 10.092370 2.799253 3.646101 3.139021 2.645851 5.063215 3.691556 4.796316 5.375533 5.902119 0.000000 9.531840 5.727167 3.247431 5.767135 1.031506 2.200281 3.469555 8.236744 6.119225 2.387292 4.521942 6.155189 7.037012 3.353838 4.740462 2.057675 6.376812 2.516545 3.941034 7.703601 7.337913 2.096442 8.367188 2.574630 3.923883 3.752111 5.150187 5.857722 2.776984 7.197535 5.658453 7.062377 7.796488 3.683979 5.808088 6.988154 5.513650 4.611157 7.877848 0.000000 2.440891 9.374399 8.563764 4.031255 7.960907 7.331032 7.401883 8.423957 11.063248 10.545988 4.400028 5.245842 2.834403 5.810912 3.780936 6.563642 6.250354 6.161885 4.838545 2.174759 7.420325 8.819949 1.093611 10.283758 8.743570 9.948559 11.127022 12.534219 10.169085 5.143284 5.898387 2.509804 3.481612 6.516843 2.747530 5.914782 6.721721 4.901060 3.134485 8.496117 0.000000 11.456108 7.280815 3.360652 7.370594 2.569494 4.318996 5.464390 8.659932 7.179544 2.357865 6.312683 7.385876 8.766743 4.951931 6.804088 3.968066 7.364033 4.723020 6.134753 9.494686 7.988844 2.204970 10.305936 1.101148 5.538169 4.837150 5.955079 6.124397 3.459251 8.412749 6.730099 8.913126 9.383401 4.828003 7.891771 8.111787 6.411176 6.831178 9.528537 2.220491 10.525007 0.000000 11.885301 8.784038 2.732405 7.292287 3.214934 5.520084 6.760401 7.572084 8.779394 4.031798 6.480761 7.013052 8.732629 5.075481 7.266207 4.498599 6.670621 5.581443 6.882131 9.633373 7.049284 2.145966 10.604862 1.103863 7.018041 6.433331 7.577160 7.733580 5.095419 8.018764 6.394530 8.952260 9.154625 4.618060 8.345607 7.441868 5.675665 7.728303 9.628594 3.373417 10.863934 1.801332 0.000000 11.421646 8.758951 2.767346 7.274308 3.177901 5.487334 6.731639 7.802966 8.759564 4.014726 6.454758 6.965807 8.743434 5.043781 7.238027 4.462873 6.980057 5.548859 6.851306 9.394518 7.320428 2.145905 10.356227 1.104600 6.991945 6.411557 7.559160 7.721818 5.075293 7.887338 6.138379 9.103343 9.250780 4.590289 8.309885 7.891854 6.139809 7.694451 9.233693 3.329330 10.746521 1.799015 1.772838 0.000000 13.966340 4.636894 8.746404 11.122677 6.781050 5.633497 5.448593 13.834305 3.189091 3.622930 9.754886 11.779079 12.132019 8.903694 9.350872 7.506684 11.905512 6.978106 8.049867 12.707398 12.931503 7.491657 12.980614 6.888046 4.220827 2.942937 2.162305 1.105126 3.085856 12.823243 11.384410 11.827937 12.998831 9.399240 10.179437 12.320649 10.965379 7.939021 13.067758 5.764280 12.812005 5.803951 7.272550 7.478242 0.000000 14.270422 4.314310 10.060315 12.022406 7.953225 6.392145 5.895900 15.126537 2.528558 4.923278 10.629728 12.798800 12.926566 9.918302 10.044292 8.515214 13.089100 7.775929 8.679430 13.337757 14.183130 8.802905 13.459076 8.303933 4.526384 3.505529 2.146845 1.100736 4.152143 13.795654 12.404590 12.591955 13.870022 10.521721 10.767258 13.487794 12.217942 8.378910 13.707087 6.927114 13.259709 7.219502 8.818910 8.806235 1.795095 0.000000 13.595916 4.641047 8.753315 11.123754 6.768521 5.625526 5.446999 13.960393 3.195530 3.608162 9.752231 11.758394 12.156248 8.895492 9.350066 7.496823 12.087151 6.972344 8.047884 12.544747 13.082604 7.488412 12.799830 6.877670 4.219090 2.937452 2.162624 1.105071 3.073825 12.748878 11.246962 11.962469 13.081412 9.390408 10.173684 12.605948 11.217362 7.935933 12.793976 5.745441 12.737176 5.793773 7.473101 7.250116 1.782214 1.795441 0.000000 C19H18ClN7OS 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 0 409.76759999999973 AuxInfo=1/0/N:28,24,20,17,15,19,23,21,13,12,14,29,27,22,11,26,18,16,25,1,8,10,5,6,7,9,4,3,2/CRV:3.3,5.3,6.3,7.3,8.2,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.2,25.2,26.2,28.1/rA:47ClSO1NNN2N2N1N2N1C3CCC3C3C3CC3C3C3C2C3C3CC3C3C3CC2HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2;;s4;s4;s4;s11;s11;s5s14;s12;s6s16;s15s18;s13;s8s17;s3s5;s1s20;s22;s2s7;s25;s9s26;s27;s10s26;s12;s12;s13;s13;s14;s15;s17;s17;s19;s20;s5;s23;s24;s24;s24;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1743301 0.0668395 0.0500648 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= 23871 NPrTT= 120956 LenC2= 17956 LenP2D= 53547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 2.75D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 312 313 313 314 315 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2049.10758997129 -2049.08572786646 0.021862104827 -2046.96085553944 2.124872327022 -2049.17963834059 -2.218782801156 -2049.35462845624 -0.174990115649 -2049.44916644943 -0.094537993184 -2049.51647168214 -0.067305232713 -2049.61061398890 -0.094142306763 -2049.61200741126 -0.001393422352 -2049.61447230925 -0.002464897994 -2049.61461019897 -0.000137889723 -2049.61461555989 -0.000005360916 -2049.61492764140 -0.000312081515 -2049.61486855622 0.000059085179 -2049.61494086719 -0.000072310962 -2049.61493671935 0.000004147832 -2049.61494262615 -0.000005906792 -2049.61494327624 -0.000000650099 -2049.61494330941 -0.000000033167 -2049.61494331272 -0.000000003307 -2049.61494331295 -0.000000000235 -2049.61494331311 -0.000000000162 -2049.61494331308 0.000000000038 -2049.61494331 23 2.041506603096e+03 -1.031828171210e+04 3.473690025324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374200 IEndB= 374200 NGot= 402653184 MDV= 402412931 LenX= 402412931 LenY= 402295526 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652368 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= 620000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 5.45D+03 7.08D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 1.92D+03 6.38D+00. 141 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 6.18D+00 2.02D-01. 141 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 7.41D-03 1.17D-02. 119 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 2.14D-06 1.19D-04. 23 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 1.59D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 1.84D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 709 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 652.057 -43.492 364.192 4.435 25.920 154.318 1634.294 -223.827 789.532 11.288 95.800 266.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9973.100S 2017-09-21T15:15:52.000+02:00 -100.72647 -88.14867 -18.75206 -14.07675 -14.06243 -14.05610 -14.05351 -14.04057 -14.02913 -14.02456 -10.02075 -9.99367 -9.99342 -9.98875 -9.98872 -9.98644 -9.98376 -9.97619 -9.96927 -9.96877 -9.96421 -9.96284 -9.96074 -9.95353 -9.93806 -9.93696 -9.92312 -9.91139 -9.89644 -9.20530 -7.74881 -7.03112 -7.01754 -7.01678 -5.77146 -5.76635 -5.75973 -0.96617 -0.96132 -0.92048 -0.89233 -0.87945 -0.85145 -0.84893 -0.81622 -0.80858 -0.78021 -0.76232 -0.74081 -0.73262 -0.71923 -0.71358 -0.68181 -0.66674 -0.65901 -0.65217 -0.61873 -0.59609 -0.57464 -0.55765 -0.55178 -0.54030 -0.52457 -0.52274 -0.50883 -0.49683 -0.47850 -0.47169 -0.45915 -0.45150 -0.44644 -0.43965 -0.43054 -0.42344 -0.42046 -0.41313 -0.41114 -0.40375 -0.39949 -0.39652 -0.39553 -0.39046 -0.37777 -0.36927 -0.36750 -0.36556 -0.36103 -0.35710 -0.35019 -0.34686 -0.34011 -0.33700 -0.33551 -0.32932 -0.32728 -0.31819 -0.31495 -0.31322 -0.31024 -0.30373 -0.30028 -0.28946 -0.28190 -0.25646 -0.25525 -0.25262 -0.24357 -0.22505 -0.21760 -0.20715 -0.20437 -0.14698 -0.07428 -0.06989 -0.06423 -0.05916 -0.05121 -0.03761 -0.03078 -0.02538 -0.02492 -0.02220 -0.01643 0.02287 0.04200 0.04708 0.06078 0.06962 0.07673 0.07731 0.07904 0.08109 0.09316 0.09427 0.09796 0.09964 0.10529 0.11449 0.11894 0.12033 0.13196 0.13761 0.14275 0.14818 0.15276 0.15661 0.15808 0.16987 0.17192 0.17280 0.17830 0.18019 0.18188 0.19218 0.19764 0.20266 0.20898 0.21937 0.22159 0.22498 0.23148 0.23402 0.23571 0.24278 0.24357 0.24689 0.25021 0.25758 0.26203 0.26454 0.26985 0.27542 0.27990 0.28503 0.28922 0.29240 0.29953 0.30358 0.30817 0.31125 0.31437 0.32225 0.32401 0.33109 0.33213 0.33700 0.34181 0.34656 0.34808 0.35306 0.35725 0.36580 0.37014 0.37284 0.37410 0.38021 0.38576 0.39598 0.40029 0.40407 0.41042 0.41461 0.42003 0.42962 0.43454 0.44245 0.44406 0.44980 0.45866 0.46202 0.47276 0.47407 0.47661 0.48059 0.48165 0.48615 0.49726 0.50101 0.51396 0.52092 0.52957 0.53635 0.54225 0.54553 0.55192 0.56429 0.57012 0.57741 0.59054 0.60078 0.60359 0.60717 0.61632 0.62028 0.63068 0.63357 0.63839 0.64358 0.65426 0.66829 0.67318 0.67736 0.69100 0.69597 0.70344 0.71166 0.72811 0.76142 0.76533 0.77205 0.77686 0.78950 0.80655 0.81162 0.82188 0.83839 0.84318 0.85692 0.87581 0.88799 0.89034 0.90446 0.91492 0.92213 0.93476 0.95416 0.96544 0.97087 0.97994 0.98474 1.03858 1.04358 1.05208 1.05875 1.06552 1.06735 1.07055 1.08415 1.09713 1.10515 1.11430 1.12408 1.12980 1.14992 1.17755 1.19356 1.20767 1.22129 1.22598 1.24492 1.26251 1.27677 1.28597 1.30817 1.32640 1.37145 1.38491 1.41087 1.42863 1.45981 1.47746 1.50371 1.54524 1.58761 1.69513 5.05489 5.09335 5.15527 5.85225 5.87341 5.88168 7.38229 8.68841 22.26556 22.30983 22.32804 22.40259 22.42282 22.51209 22.55315 22.56045 22.56246 22.58063 22.61921 22.62255 22.62295 22.63579 22.64232 22.65730 22.69251 22.72279 22.76874 31.46013 31.46862 31.47928 31.49959 31.50539 31.52319 31.56940 41.53273 191.63349 217.57390 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 Cl S O N N N N N 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 -0.019187 0.419355 -0.274626 -0.143824 -0.456036 -0.107967 -0.030662 -0.002894 -0.381122 -0.075140 0.524548 -0.452256 -0.530700 -0.489787 -0.353218 0.308841 -0.416444 -0.040990 -0.280805 0.059396 -0.142127 0.228659 -0.469574 -0.810462 -0.448205 0.168516 0.227877 -0.734500 -0.142336 0.253906 0.274872 0.245347 0.246523 0.320504 0.241214 0.249580 0.296805 0.280394 0.258991 0.394234 0.264618 0.296863 0.249358 0.249652 0.242851 0.257032 0.242923 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 27 28 29 Cl S O N N N N N N N C C C C C C C C C C C C C C C C C C C -0.019187 0.419355 -0.274626 -0.143824 -0.061802 -0.107967 -0.030662 -0.002894 -0.381122 -0.075140 0.524548 0.076523 -0.038829 -0.169283 -0.112004 0.308841 0.129941 -0.040990 -0.000411 0.318387 -0.142127 0.228659 -0.204956 -0.014589 -0.448205 0.168516 0.227877 0.008306 -0.142336 0.00000 -8.41708767e-01 -1.23666102e+00 -8.95772842e-01 6.52056627e+02 -4.34917191e+01 3.64191527e+02 4.43488062e+00 2.59200847e+01 1.54317887e+02 -0.0007 -0.0005 0.0014 1.5053 3.5783 6.4195 15.6191 18.4204 22.8418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6163 18.2804 22.8343 28.5128 32.4922 46.8367 58.4130 66.0121 74.7589 86.8102 100.3132 109.8907 111.4536 115.6168 122.9833 125.8269 140.5677 155.0021 161.3107 171.1442 194.8278 205.5718 225.2981 238.9863 257.3020 266.0098 285.3790 303.0641 305.0532 327.2147 347.0782 357.8099 366.9300 384.8187 418.5439 441.1424 465.3862 476.9937 484.1982 486.0670 504.8257 508.4491 534.8034 550.1735 553.0659 583.4283 589.3368 597.3212 640.0331 649.9894 676.3641 683.7259 706.8848 735.5046 745.5076 755.6076 771.5852 789.3064 809.4077 828.5680 868.2864 900.8250 916.2709 927.7852 931.0045 944.1262 956.9241 964.6865 978.2648 985.7499 995.5523 1001.9078 1024.2359 1040.4369 1048.4298 1052.1083 1054.2663 1081.1429 1121.3334 1148.2362 1187.0639 1198.5381 1214.6943 1225.3312 1232.1934 1251.0880 1274.4329 1276.4160 1286.1804 1290.6290 1306.7853 1321.4991 1342.9539 1357.6254 1360.6645 1379.1309 1389.7321 1392.6096 1396.6361 1399.2703 1444.1569 1451.7991 1455.7205 1462.9528 1474.3583 1475.0400 1478.8126 1487.5668 1497.7549 1502.3274 1521.7982 1544.6156 1610.8783 1622.8778 1641.7061 2155.0681 2201.9957 2992.6726 2993.0621 2997.7305 3004.6350 3025.8584 3053.6005 3062.7029 3075.9501 3089.1670 3089.4068 3115.2160 3122.3661 3134.4201 3163.0188 3172.2037 3187.7635 3194.6442 3404.8941 9.3553 5.9229 9.8840 6.4267 10.2814 6.7603 2.8191 5.9357 3.8589 3.5146 2.5984 4.9121 1.3155 3.6357 3.7245 1.7049 4.2960 5.2387 6.3047 6.3103 7.7030 6.0018 4.9120 5.6439 5.7585 5.6969 3.8153 7.2251 5.5476 3.6528 4.5792 4.9008 4.0825 5.0209 4.5836 5.3424 10.7597 3.8943 6.1504 4.8052 7.4672 5.7270 4.3404 5.6792 6.4661 4.4301 4.0253 4.4762 6.0980 3.8799 7.7688 5.7513 7.0025 5.0434 2.6263 3.9419 1.6171 1.8550 1.7268 6.5924 1.1345 4.5648 1.4100 1.3334 4.1169 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