Gaussian 09 GINC-KIMIK2066 CBGUSER 000100285 EM64L-G09RevD.01 25-Jul-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 329.65649999999977 0 1 AuxInfo=1/0/N:24,23,17,18,19,20,14,9,13,21,10,11,16,12,15,22,1,8,4,5,6,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,23.1/rA:40ClOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s11;s10;s6s8s12;s6s7s14;s13;s13;s17;s18;s1s19s20;s2s3s7;s2;s23;s9;s9;s4;s14;s17;s18;s7;s19;s20;s8;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1548.inp" -scrdir="/scratch/" chk=000100285.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 000100285 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 17 17 18 18 19 19 20 20 23 23 23 24 24 24 21 22 23 22 9 10 27 11 12 15 16 16 22 31 15 34 35 11 25 26 12 14 13 15 17 18 16 28 19 29 20 30 21 32 21 33 24 36 37 38 39 40 1.7206 1.3694 1.4324 1.225 1.4471 1.3832 1.0131 1.3001 1.4013 1.3514 1.3496 1.4001 1.3897 1.0173 1.4182 1.0125 1.0124 1.5221 1.0947 1.0958 1.3968 1.3955 1.4946 1.39 1.3919 1.3921 1.386 1.0866 1.395 1.0857 1.395 1.0866 1.3949 1.087 1.3948 1.087 1.5138 1.0957 1.0956 1.0935 1.0949 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 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 22 9 9 10 11 15 16 16 22 15 15 34 4 4 4 11 11 25 4 4 12 5 5 9 5 5 10 11 11 17 10 10 16 6 6 8 6 6 7 13 13 19 13 13 20 17 17 21 18 18 21 1 1 19 2 2 3 2 2 2 24 24 36 23 23 23 38 38 39 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 10 27 27 12 16 22 31 31 34 35 35 11 25 26 25 26 26 12 14 14 9 13 13 10 15 15 17 18 18 16 28 28 8 12 12 7 14 14 19 29 29 20 30 30 21 32 32 21 33 33 19 20 20 3 7 7 24 36 37 36 37 37 38 39 40 39 40 40 116.0395 119.1148 118.9766 119.1166 118.8365 116.2554 128.448 116.0579 115.494 118.2223 117.0664 118.4854 112.3602 109.0927 108.6586 109.9642 108.1025 108.5805 119.682 121.3287 118.9625 122.9169 118.8461 118.208 121.8432 120.1587 117.9578 119.8057 119.769 120.4252 118.458 120.2838 121.2569 117.5403 124.3002 118.1588 118.4666 124.0515 117.4819 119.7845 121.8556 118.3558 119.7835 121.3986 118.8165 120.0032 119.2147 120.7819 120.0055 119.2006 120.7938 120.0047 119.9972 119.998 123.5523 109.142 127.3057 109.0132 109.4334 109.4409 109.7438 109.7478 109.4469 110.9569 110.6083 110.6059 108.8439 108.8456 106.866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 10 10 10 27 27 27 9 9 27 27 12 12 11 11 16 16 15 15 22 22 31 31 16 16 31 31 34 34 35 35 4 4 25 25 26 26 4 4 14 14 4 4 12 12 5 5 9 9 5 5 10 10 11 11 18 18 11 11 17 17 10 10 28 28 13 13 29 29 13 13 30 30 17 17 32 32 18 18 33 33 2 2 2 36 36 36 37 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 23 23 23 9 9 9 9 9 9 10 10 10 10 11 11 12 12 15 15 16 16 16 16 16 16 22 22 22 22 15 15 15 15 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 3 7 24 36 37 11 25 26 11 25 26 12 14 12 14 9 13 10 15 8 12 7 14 6 14 6 14 2 3 2 3 6 12 6 12 5 13 5 13 5 13 5 15 5 15 16 28 16 28 17 18 17 18 6 8 6 8 19 29 19 29 20 30 20 30 6 7 6 7 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 19 38 39 40 38 39 40 38 39 40 -0.0035 179.9617 -179.9995 -59.9685 59.9601 -26.4618 -148.675 93.1107 172.6158 50.4026 -67.8117 17.2991 -164.6058 178.1946 -3.7103 -2.7931 179.2028 -8.8888 173.4691 179.111 -0.578 -179.5093 0.4051 -0.0836 179.9964 179.9455 0.0255 -179.9616 0.0019 0.0095 179.973 152.7051 -27.5864 0.8084 -179.4831 19.9191 -162.0648 141.6369 -40.347 -99.9769 78.0392 1.6348 179.3268 -176.5055 1.1865 -179.455 0.9643 -1.3465 179.0728 148.1017 -31.8759 -29.997 150.0254 177.5168 -2.1704 -0.2156 -179.9028 -179.9748 -0.7215 0.0027 179.256 179.9798 -0.4574 0.0023 179.565 0.5524 -179.5325 -179.8712 0.044 -0.0056 179.8435 -179.2849 0.5641 -0.0043 179.8906 -179.5784 0.3165 -179.9772 0.0035 0.1761 -179.8431 179.9822 0.0015 0.089 -179.8918 179.9974 -59.1026 59.097 60.1582 -178.9418 -60.7421 -60.1518 60.7482 178.9478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 12275 LenP2D= 38389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.54D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00261 0.00530 0.00624 0.00760 0.01317 0.01464 0.01548 0.01599 0.01704 0.01750 0.01789 0.01836 0.02028 0.02054 0.02096 0.02110 0.02153 0.02157 0.02158 0.02161 0.02162 0.02169 0.02178 0.02192 0.02210 0.02233 0.02291 0.02362 0.03688 0.04884 0.05443 0.05569 0.05698 0.05819 0.06767 0.06884 0.09970 0.10875 0.11310 0.13581 0.15089 0.15619 0.15849 0.15982 0.15999 0.16001 0.16003 0.16005 0.16012 0.16026 0.16062 0.16094 0.18493 0.21888 0.22006 0.22192 0.22440 0.23126 0.23494 0.24214 0.24700 0.24786 0.24924 0.24998 0.25002 0.25023 0.25038 0.25161 0.25697 0.25912 0.27976 0.29083 0.31056 0.31679 0.33237 0.34131 0.34148 0.34189 0.34242 0.34302 0.34403 0.34604 0.35167 0.35181 0.35218 0.35269 0.35527 0.36972 0.39255 0.41576 0.42299 0.42602 0.42879 0.43803 0.44024 0.44787 0.45449 0.45568 0.45618 0.45785 0.46136 0.46354 0.46688 0.46965 0.47178 0.47662 0.48467 0.50041 0.50482 0.53037 0.55003 0.64915 0.93221 RFO step: Lambda=-2.17133916D-07. 1 2 3 0.00195368 0.00000286 0.00000000 0.00010622 0.00010621 0.00010621 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 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 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 3.44638 2.68870 2.81118 2.35351 2.78670 2.61703 1.92621 2.50160 2.64177 2.58581 2.55990 2.67103 2.63925 1.93117 2.59229 1.92355 1.92177 2.91043 2.09423 2.10947 2.70511 2.67274 2.79078 2.70979 2.69362 2.69623 2.69088 2.07040 2.66814 2.06867 2.65588 2.06637 2.65796 2.06706 2.66842 2.06695 2.88322 2.08884 2.08912 2.08871 2.08558 2.08555 2.00262 2.14984 2.05236 2.07021 2.10246 2.04730 2.26006 2.03789 1.98524 2.07140 2.07338 2.13781 1.94222 1.90186 1.94305 1.91239 1.90027 1.86223 2.04754 2.15187 2.08331 2.13714 2.08705 2.05795 2.13645 2.08907 2.05625 2.12687 2.09631 2.05997 2.05167 2.11532 2.11619 2.04410 2.15036 2.08872 2.06399 2.17738 2.04181 2.11564 2.10922 2.05827 2.11872 2.06095 2.10351 2.07482 2.10695 2.10141 2.07426 2.10913 2.09979 2.08128 2.07895 2.12296 2.16493 1.84207 2.27619 1.86409 1.89550 1.89491 1.96153 1.96087 1.88505 1.91555 1.93689 1.93638 1.89042 1.89062 1.89273 0.00339 -3.13765 -3.12025 -1.00089 1.04470 -0.34718 -2.45784 1.77614 2.95404 0.84338 -1.20583 0.21231 -2.96248 -3.09045 0.01795 -0.05687 3.13506 -0.11351 3.08650 3.13188 -0.00839 -3.13572 0.01015 0.00491 -3.14063 -3.13268 0.00497 -3.13294 0.00926 0.00474 -3.13624 -3.12424 0.01607 -0.01863 3.12169 0.26882 -2.92232 2.37329 -0.81784 -1.87921 1.21284 0.03917 3.12339 -3.07059 0.01363 -3.11992 0.02624 -0.01217 3.13399 3.03280 -0.09989 -0.06072 3.08978 3.08256 -0.05767 -0.00327 3.13968 -3.13228 -0.00161 0.00059 3.13126 3.13389 -0.01103 0.00086 3.13913 0.00009 -3.13727 3.13711 -0.00025 -0.00188 3.13858 -3.13286 0.00759 -0.00097 3.13704 -3.13915 -0.00115 -3.13863 0.00178 0.00409 -3.13868 3.14004 -0.00038 0.00201 -3.13840 -3.13998 -1.05110 1.05440 1.06624 -3.12807 -1.02256 -1.06412 1.02476 3.13026 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00006 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 0.00008 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00001 0.00000 0.00019 0.00006 0.00000 -0.00012 -0.00015 -0.00002 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00011 0.00009 -0.00007 -0.00006 0.00003 0.00006 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00119 -0.00014 -0.00015 0.00042 -0.00007 0.00002 -0.00003 0.00001 0.00005 -0.00002 0.00001 0.00108 -0.00004 -0.00050 -0.00032 -0.00028 0.00002 0.00050 -0.00033 -0.00013 0.00066 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0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00014 -0.00018 -0.00117 -0.00121 -0.00125 0.00078 0.00086 0.00084 0.00097 0.00104 0.00102 -0.00034 -0.00034 -0.00053 -0.00053 0.00015 0.00037 0.00037 0.00011 0.00018 0.00004 -0.00022 -0.00003 -0.00015 -0.00032 -0.00005 -0.00023 0.00009 0.00005 0.00000 -0.00005 -0.00017 -0.00004 -0.00012 0.00001 -0.00069 -0.00090 -0.00069 -0.00089 -0.00075 -0.00095 -0.00027 -0.00003 -0.00027 -0.00002 0.00003 0.00014 0.00003 0.00014 -0.00002 0.00004 0.00017 0.00024 0.00023 0.00008 -0.00002 -0.00016 0.00005 -0.00002 -0.00001 -0.00008 -0.00007 -0.00001 -0.00001 0.00005 0.00000 0.00018 -0.00011 0.00008 0.00002 -0.00002 0.00009 0.00005 0.00002 0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00006 0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00026 -0.00026 -0.00025 -0.00022 -0.00022 -0.00020 -0.00019 -0.00019 -0.00018 -0.00006 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00007 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00011 -0.00008 0.00010 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00031 0.00024 -0.00026 -0.00021 -0.00001 -0.00009 0.00018 -0.00013 -0.00003 0.00030 -0.00001 -0.00027 0.00004 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00047 -0.00049 -0.00049 0.00472 0.00463 0.00474 0.00267 0.00258 0.00269 -0.00281 -0.00242 -0.00074 -0.00035 0.00077 0.00021 0.00160 0.00077 0.00016 0.00012 -0.00005 -0.00012 0.00013 0.00019 0.00002 0.00008 -0.00011 -0.00011 0.00000 0.00000 -0.00026 -0.00022 0.00020 0.00024 -0.00369 -0.00313 -0.00334 -0.00278 -0.00356 -0.00300 -0.00061 0.00020 -0.00098 -0.00017 -0.00022 -0.00029 0.00018 0.00011 0.00143 0.00136 0.00087 0.00081 0.00081 0.00077 0.00001 -0.00002 -0.00007 0.00005 -0.00001 0.00011 0.00005 0.00011 -0.00002 0.00005 -0.00004 -0.00010 0.00004 -0.00003 0.00003 0.00004 -0.00009 -0.00008 0.00002 0.00007 -0.00005 0.00000 -0.00005 -0.00003 -0.00005 -0.00004 0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 3.44632 2.68870 2.81117 2.35351 2.78672 2.61699 1.92621 2.50156 2.64174 2.58580 2.55990 2.67102 2.63925 1.93117 2.59229 1.92354 1.92177 2.91043 2.09436 2.10940 2.70508 2.67276 2.79078 2.70980 2.69362 2.69623 2.69088 2.07041 2.66814 2.06866 2.65587 2.06637 2.65795 2.06706 2.66843 2.06696 2.88323 2.08884 2.08912 2.08871 2.08558 2.08555 2.00262 2.15031 2.05225 2.07013 2.10256 2.04728 2.26005 2.03790 1.98523 2.07140 2.07338 2.13782 1.94252 1.90210 1.94279 1.91218 1.90026 1.86214 2.04772 2.15173 2.08327 2.13744 2.08704 2.05767 2.13649 2.08905 2.05627 2.12686 2.09633 2.05996 2.05169 2.11530 2.11618 2.04409 2.15038 2.08871 2.06398 2.17738 2.04182 2.11564 2.10923 2.05826 2.11872 2.06095 2.10351 2.07483 2.10694 2.10141 2.07428 2.10913 2.09977 2.08130 2.07895 2.12293 2.16492 1.84207 2.27619 1.86409 1.89550 1.89492 1.96153 1.96087 1.88505 1.91554 1.93688 1.93638 1.89042 1.89062 1.89274 0.00332 -3.13771 -3.12072 -1.00138 1.04422 -0.34246 -2.45321 1.78088 2.95671 0.84595 -1.20314 0.20950 -2.96490 -3.09119 0.01759 -0.05609 3.13527 -0.11191 3.08727 3.13204 -0.00826 -3.13577 0.01004 0.00504 -3.14044 -3.13266 0.00504 -3.13306 0.00915 0.00474 -3.13624 -3.12450 0.01585 -0.01843 3.12192 0.26512 -2.92545 2.36995 -0.82062 -1.88277 1.20984 0.03856 3.12359 -3.07157 0.01346 -3.12014 0.02595 -0.01199 3.13410 3.03423 -0.09853 -0.05985 3.09058 3.08337 -0.05690 -0.00326 3.13966 -3.13236 -0.00156 0.00058 3.13137 3.13394 -0.01092 0.00084 3.13918 0.00006 -3.13737 3.13715 -0.00028 -0.00184 3.13861 -3.13295 0.00751 -0.00095 3.13710 -3.13920 -0.00115 -3.13868 0.00175 0.00404 -3.13871 3.14006 -0.00037 0.00199 -3.13845 -3.14001 -1.05114 1.05437 1.06621 -3.12810 -1.02259 -1.06414 1.02474 3.13024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000013 0.009497 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.356077e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 17 17 18 18 19 19 20 20 23 23 23 24 24 24 21 22 23 22 9 10 27 11 12 15 16 16 22 31 15 34 35 11 25 26 12 14 13 15 17 18 16 28 19 29 20 30 21 32 21 33 24 36 37 38 39 40 1.8237 1.4228 1.4876 1.2454 1.4747 1.3849 1.0193 1.3238 1.398 1.3684 1.3546 1.4134 1.3966 1.0219 1.3718 1.0179 1.017 1.5401 1.1082 1.1163 1.4315 1.4144 1.4768 1.434 1.4254 1.4268 1.424 1.0956 1.4119 1.0947 1.4054 1.0935 1.4065 1.0938 1.4121 1.0938 1.5257 1.1054 1.1055 1.1053 1.1036 1.1036 -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|-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 22 9 9 10 11 15 16 16 22 15 15 34 4 4 4 11 11 25 4 4 12 5 5 9 5 5 10 11 11 17 10 10 16 6 6 8 6 6 7 13 13 19 13 13 20 17 17 21 18 18 21 1 1 19 2 2 3 2 2 2 24 24 36 23 23 23 38 38 39 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 10 27 27 12 16 22 31 31 34 35 35 11 25 26 25 26 26 12 14 14 9 13 13 10 15 15 17 18 18 16 28 28 8 12 12 7 14 14 19 29 29 20 30 30 21 32 32 21 33 33 19 20 20 3 7 7 24 36 37 36 37 37 38 39 40 39 40 40 114.7414 123.1768 117.5917 118.6142 120.4622 117.3014 129.4917 116.7622 113.7457 118.6827 118.7959 122.4876 111.2809 108.9686 111.3286 109.5718 108.8774 106.6978 117.3156 123.2929 119.3646 122.4492 119.5789 117.9116 122.4095 119.695 117.8144 121.8609 120.1095 118.0277 117.5518 121.199 121.2487 117.1182 123.2068 119.675 118.2579 124.7544 116.9873 121.2172 120.8496 117.9304 121.3937 118.0839 120.5221 118.8784 120.7196 120.4019 118.8464 120.8444 120.3089 119.2486 119.1148 121.6365 124.0411 105.5429 130.416 106.8047 108.6043 108.5703 112.3876 112.3495 108.0057 109.7527 110.9757 110.9463 108.3131 108.3245 108.4457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 23 23 22 22 22 10 10 10 27 27 27 9 9 27 27 12 12 11 11 16 16 15 15 22 22 31 31 16 16 31 31 34 34 35 35 4 4 25 25 26 26 4 4 14 14 4 4 12 12 5 5 9 9 5 5 10 10 11 11 18 18 11 11 17 17 10 10 28 28 13 13 29 29 13 13 30 30 17 17 32 32 18 18 33 33 2 2 2 36 36 36 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 22 22 23 23 23 9 9 9 9 9 9 10 10 10 10 11 11 12 12 15 15 16 16 16 16 16 16 22 22 22 22 15 15 15 15 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 3 7 24 36 37 11 25 26 11 25 26 12 14 12 14 9 13 10 15 8 12 7 14 6 14 6 14 2 3 2 3 6 12 6 12 5 13 5 13 5 13 5 15 5 15 16 28 16 28 17 18 17 18 6 8 6 8 19 29 19 29 20 30 20 30 6 7 6 7 21 32 21 32 21 33 21 33 1 20 1 20 1 19 1 19 38 39 40 38 39 40 38 39 0.194 -179.7739 -178.7771 -57.3469 59.8572 -19.892 -140.824 101.7651 169.2539 48.3219 -69.089 12.1644 -169.7375 -177.0698 1.0283 -3.2583 179.6259 -6.5036 176.8436 179.4433 -0.4806 -179.6635 0.5817 0.2813 -179.9448 -179.4893 0.2846 -179.5045 0.5305 0.2718 -179.6933 -179.006 0.9207 -1.0671 178.8595 15.402 -167.4365 135.9797 -46.8588 -107.6708 69.4907 2.2443 178.9569 -175.9316 0.781 -178.7583 1.5035 -0.6973 179.5646 173.7668 -5.7231 -3.479 177.0311 176.6177 -3.3043 -0.1875 179.8905 -179.4666 -0.0922 0.0335 179.408 179.5585 -0.632 0.0493 179.8588 0.0053 -179.7523 179.7433 -0.0142 -0.1075 179.8272 -179.4996 0.435 -0.0554 179.7389 -179.8603 -0.066 -179.8305 0.1019 0.2346 -179.8329 179.9109 -0.0217 0.1154 -179.8171 -179.9076 -60.2237 60.4129 61.091 -179.2251 -58.5885 -60.9697 58.7142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.566131 4.936594 2.427175 5.013220 2.775038 6.444402 1.423955 2.325481 0.000000 4.107625 11.119767 10.292548 4.401675 3.724509 7.357330 8.875274 6.411383 2.955033 5.210524 2.536752 4.897814 1.425402 6.611377 6.156857 7.511374 0.000000 4.103953 10.605014 9.313107 4.991829 2.849717 6.432989 8.418797 4.847521 3.901197 5.180220 2.516104 4.245722 1.426784 6.537450 5.082190 7.007960 2.445155 0.000000 2.794824 12.468971 11.538066 5.810310 4.891577 8.595601 10.224542 7.413287 4.366040 6.588655 3.832058 6.163626 2.472130 7.996517 7.336022 8.844037 1.411918 2.828097 0.000000 2.797500 12.003220 10.662116 6.266959 4.254079 7.808273 9.822465 6.097405 5.054365 6.559080 3.813810 5.650580 2.469833 7.929407 6.449255 8.412132 2.829295 1.405432 2.460854 0.000000 1.823745 12.852137 11.685281 6.590737 5.081464 8.772263 10.628586 7.260768 5.220408 7.144720 4.306672 6.456702 2.829997 8.554189 7.440475 9.220216 2.426940 2.425720 1.406530 1.412065 0.000000 13.415904 1.422799 1.245423 6.208874 6.557361 2.945269 1.396628 5.125078 7.470222 4.959908 7.514209 5.198482 8.913335 3.767856 4.312140 2.541512 10.031787 9.339066 11.344097 10.726534 11.637744 0.000000 15.865119 1.487614 2.761073 8.492642 9.008605 5.368508 3.623032 7.428944 9.820553 7.322021 9.950755 7.647607 11.359914 6.029778 6.736094 4.946687 12.457540 11.783194 13.782623 13.166351 14.088598 2.451332 0.000000 17.068815 2.419351 4.254867 9.360893 10.205719 6.675967 4.650850 8.835534 10.754251 8.309475 11.050306 8.818743 12.493924 6.939260 8.039296 6.052671 13.511029 13.021516 14.870412 14.418157 15.270692 3.734766 1.525736 0.000000 6.776031 9.128594 8.772821 2.113099 3.299834 6.024138 6.942990 5.979497 1.108220 3.323791 2.177998 3.749735 2.775566 4.542129 5.175215 5.731702 2.752619 4.137814 4.080882 5.120349 5.076790 8.244696 10.556182 11.432880 0.000000 7.032371 8.849832 8.441165 2.148988 3.146465 5.706582 6.675384 5.656937 1.116282 3.142929 2.174991 3.500257 2.928220 4.343481 4.866645 5.459941 3.008527 4.269145 4.351008 5.303343 5.316101 7.943889 10.255963 11.152884 1.784692 0.000000 9.091073 7.059771 7.160106 1.019304 3.834982 4.835868 5.011142 5.732000 2.146157 2.075791 3.420793 3.330463 4.673076 2.664999 4.522721 4.068566 5.025730 5.902377 6.417922 7.124549 7.324572 6.395146 8.534283 9.253865 2.444910 2.600451 0.000000 11.044455 4.557719 4.992391 2.751057 4.662534 3.441463 2.653436 5.260478 4.210972 2.192297 4.951170 3.460626 6.410013 1.095611 3.889235 2.201505 7.130547 7.354587 8.537418 8.720894 9.225888 4.045826 6.041100 6.730214 4.787602 4.652295 2.524549 0.000000 4.948825 10.987508 10.386154 4.027418 4.093730 7.498923 8.761320 6.876384 2.584919 5.061792 2.784116 5.051291 2.197816 6.402392 6.414884 7.458680 1.094691 3.449242 2.154017 3.923635 3.408113 9.998719 12.378581 13.336718 2.188958 2.466455 4.466061 6.767533 0.000000 4.972686 9.989976 8.534994 5.059376 2.490740 5.738223 7.866347 3.941392 4.227930 4.952324 2.700613 3.802185 2.168026 6.212486 4.377149 6.474708 3.429386 1.093478 3.921454 2.175300 3.424560 8.671775 11.091838 12.389994 4.630704 4.700348 6.036942 7.130169 4.348433 0.000000 12.879544 2.232261 3.223246 4.928147 6.114683 3.280055 1.021931 5.599467 6.338903 3.951466 6.769744 4.729073 8.240102 2.544883 4.406446 2.083991 9.156056 8.950832 10.539545 10.354672 11.060169 2.035771 3.719291 4.435677 7.003316 6.775673 4.847226 2.331149 8.923803 8.492955 0.000000 2.923834 13.288404 12.469666 6.447964 5.863680 9.531173 11.045440 8.453516 4.991987 7.363189 4.717910 7.076625 3.464677 8.750201 8.307052 9.689640 2.183547 3.921897 1.093839 3.449329 2.175312 12.213506 14.635921 15.671200 4.565805 4.855262 6.932778 9.197813 2.483599 5.015281 11.292376 0.000000 2.924353 12.511180 11.009905 7.165837 4.910329 8.251329 10.384083 6.332610 6.033060 7.319080 4.693903 6.277691 3.463202 8.644462 6.889082 8.987774 3.923025 2.178970 3.447768 1.093784 2.179263 11.187831 13.600186 14.909299 6.144286 6.312504 8.062179 9.499643 5.017263 2.521571 10.989125 4.346490 0.000000 7.938337 7.516525 5.756789 4.915578 2.424790 3.259788 5.620416 1.017896 4.908369 4.012740 3.687117 2.594424 4.332024 4.749714 2.063555 4.382815 5.744085 3.966995 6.631623 5.154163 6.366156 6.117125 8.441221 9.838032 5.716683 5.424473 5.890194 5.837024 6.331113 3.008159 6.455932 7.695538 5.338530 0.000000 9.713947 6.322047 4.284495 5.724016 3.822838 2.506831 4.773591 1.016955 6.109230 4.515381 5.144814 3.343601 6.010500 4.729961 2.063961 3.854221 7.409103 5.741888 8.374666 6.928545 8.148330 4.900021 7.039672 8.506926 6.970831 6.632219 6.577343 5.799552 7.891200 4.774952 5.741356 9.425842 7.057269 1.783902 0.000000 15.903802 2.117552 2.681095 8.771097 9.081993 5.405925 3.948505 7.319915 10.028185 7.549385 10.077274 7.750530 11.458581 6.328435 6.746318 5.159020 12.587418 11.822382 13.889063 13.189405 14.146252 2.690586 1.105364 2.198721 10.846240 10.387154 8.888793 6.446434 12.549717 11.099086 4.196309 14.762277 13.585331 8.333008 6.853316 0.000000 15.885701 2.117226 2.717225 8.773922 9.090085 5.436605 3.956189 7.356251 10.075563 7.562400 10.092372 7.771683 11.461993 6.334860 6.775803 5.174304 12.615236 11.790817 13.907579 13.153483 14.135255 2.708870 1.105514 2.198364 10.773968 10.608010 8.877011 6.442843 12.604440 11.043447 4.191337 14.796332 13.526516 8.364711 6.891034 1.788702 0.000000 17.996336 3.391012 4.889511 10.412929 11.132508 7.524558 5.635237 9.590534 11.790733 9.324937 12.027444 9.757743 13.456577 7.974318 8.892891 7.015013 14.510023 13.925161 15.856258 15.313353 16.210025 4.588655 2.165507 1.105296 12.484978 12.192226 10.335170 7.810911 14.368683 13.249643 5.500441 16.678812 15.760619 10.604127 9.173214 2.546077 2.544821 0.000000 17.111350 2.675646 4.692921 9.273787 10.292246 6.890782 4.754885 9.103258 10.706449 8.300377 11.073939 8.909102 12.522514 6.912240 8.229595 6.151867 13.498551 13.098197 14.866519 14.495444 15.308828 4.026872 2.179784 1.103644 11.294619 11.169660 9.092355 6.601954 13.287000 12.502720 4.401151 15.641705 15.016798 10.086346 8.842262 3.113982 2.548373 1.790611 0.000000 17.129423 2.676770 4.672286 9.272717 10.286282 6.867463 4.749696 9.074594 10.663385 8.289956 11.061521 8.891839 12.520710 6.907840 8.206251 6.140207 13.473974 13.127804 14.850591 14.529227 15.320267 4.015291 2.179399 1.103626 11.365280 10.961485 9.105612 6.607166 13.236602 12.552975 4.407428 15.610945 15.070886 10.060794 8.813354 2.547634 3.113518 1.790725 1.790751 0.000000 0.9679104 0.0599384 0.0565592 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= 244 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 12178 LenP2D= 37983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.10D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 244 246 248 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1501.70918013318 -1501.65204881981 0.057131313365 -1501.98580126080 -0.333752440983 -1501.95041323368 0.035388027114 -1502.13139197348 -0.180978739795 -1502.15780669410 -0.026414720623 -1502.15913802348 -0.001331329378 -1502.15940557027 -0.000267546791 -1502.15943306439 -0.000027494126 -1502.15949939542 -0.000066331023 -1502.15950360968 -0.000004214266 -1502.15950117098 0.000002438704 -1502.15950882955 -0.000007658572 -1502.15950907410 -0.000000244554 -1502.15950908029 -0.000000006190 -1502.15950908065 -0.000000000357 -1502.15950908070 -0.000000000044 -1502.15950908073 -0.000000000038 -1502.15950908 18 1.497400980869e+03 -7.486039334456e+03 2.505697639710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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. -2.83401463e-01 2.13226287e+00 -2.03837756e-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 17 8 8 7 7 7 7 7 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 0.045018619 -0.009949230 0.000809062 -0.002037990 0.036686859 0.005493969 0.000083755 -0.037489507 -0.005654153 -0.007657034 -0.011723363 0.004984218 -0.006075633 -0.013769077 0.000327566 -0.005553581 -0.006728508 0.000312285 -0.007934802 0.008633783 0.001236663 -0.013859046 0.022863825 -0.000648737 0.007253677 0.006488651 -0.002360256 -0.004899069 0.024591794 0.004360950 0.019123599 0.000934686 0.003984281 0.024224915 0.002861805 -0.000655142 -0.040168339 0.011328693 -0.000396828 0.001643942 0.020872062 0.002784993 0.002584241 -0.052566601 -0.008430298 -0.012684830 -0.017073462 0.000496128 0.010236862 0.008921505 -0.003666633 0.005394066 -0.014483464 0.006824179 0.006836030 0.010184931 -0.007438844 -0.000837543 -0.011640282 0.006753671 -0.027784798 0.007385040 -0.001481851 0.020248448 0.005746527 0.000648293 -0.021888012 -0.012258464 -0.001592441 0.003031491 0.009749360 0.001370509 0.006975765 0.003629891 0.001799881 0.008132386 0.005893276 -0.012442645 -0.001359419 0.004335740 0.001316737 -0.002746348 0.005930615 0.000590906 -0.003159431 0.004781287 -0.002372568 -0.006269830 -0.000410269 0.000342977 -0.002699909 0.003073639 0.000467823 0.005288961 0.001746432 -0.002070675 0.003740019 -0.003846865 0.002319332 0.007777525 0.000662166 0.004751561 -0.006320632 -0.002294433 -0.000880619 0.001976367 -0.006635811 -0.004239198 0.002034895 -0.007556505 0.002088828 -0.004840691 -0.004321059 -0.000611177 -0.001369964 0.001854397 0.006370400 -0.001458663 0.003589935 -0.005493149 0.052566601 0.012026397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1502.18626973867 -1502.18680603862 -0.000536299953 -1502.18680446048 0.000001578148 -1502.18680778800 -0.000003327523 -1502.18694090475 -0.000133116754 -1502.18694642224 -0.000005517485 -1502.18694164662 0.000004775622 -1502.18694741167 -0.000005765051 -1502.18694762557 -0.000000213905 -1502.18694762695 -0.000000001379 -1502.18694762704 -0.000000000090 -1502.18694762712 -0.000000000080 -1502.18694762709 0.000000000026 -1502.18694763 13 1.495985494171e+03 -7.427934477956e+03 2.477483259083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257190 IEndB= 257190 NGot= 402653184 MDV= 402491315 LenX= 402491315 LenY= 402412474 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704956 -18.793351 -18.744897 -14.043937 -14.036810 -14.008942 -14.005064 -13.979282 -10.044014 -9.986477 -9.977318 -9.971186 -9.967067 -9.959689 -9.956445 -9.951299 -9.930165 -9.928787 -9.925875 -9.924926 -9.923935 -9.917788 -9.905847 -9.893548 -9.183975 -7.009660 -6.996099 -6.995659 -1.001757 -0.922107 -0.906803 -0.889420 -0.861840 -0.843173 -0.812449 -0.805466 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0.297301 0.304012 0.309734 0.311224 0.316114 0.319886 0.323505 0.326191 0.335354 0.339249 0.349793 0.352822 0.365357 0.368003 0.371966 0.381197 0.387797 0.392325 0.394429 0.400740 0.403098 0.407311 0.409076 0.416634 0.421063 0.424615 0.432422 0.437788 0.439062 0.450031 0.458774 0.478697 0.483980 0.486576 0.493631 0.512780 0.517369 0.528829 0.538237 0.547114 0.552019 0.582046 0.588911 0.592582 0.598479 0.601178 0.612761 0.625754 0.635938 0.639059 0.656558 0.675597 0.682321 0.685448 0.694260 0.696156 0.713369 0.732942 0.738752 0.759624 0.770240 0.779827 0.793273 0.800364 0.811209 0.818230 0.830355 0.837577 0.848320 0.862492 0.864303 0.874906 0.879817 0.897489 0.921095 0.927293 0.945602 0.966830 0.969462 0.989316 0.994961 1.003427 1.004013 1.036221 1.049551 1.062865 1.066652 1.069198 1.076751 1.083286 1.091477 1.106227 1.110929 1.136066 1.145859 1.193375 1.203106 1.220910 1.239364 1.250043 1.289996 1.299839 1.333470 1.363153 1.381325 1.447912 1.492054 1.517828 1.552624 1.561043 1.667459 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1.321326 1.983425 1.491840 1.768864 2.375420 2.253814 1.143264 2.130114 1.706268 1.902182 1.919814 2.171233 1.621005 1.567987 1.681878 1.390727 1.927715 1.760522 2.647981 1.932067 2.145923 1.279930 1.917699 1.751496 1.419219 1.487892 1.352836 1.728649 1.203165 1.408344 1.164292 1.375205 1.974786 1.229078 1.653583 1.586677 1.789925 1.541752 1.749686 1.078852 1.202155 1.592214 1.611629 1.427775 1.217321 1.365778 1.330288 1.522409 2.094057 1.564144 1.997078 1.722517 1.636042 1.124725 1.293238 1.611071 1.716649 1.285922 1.312270 1.431706 1.712183 1.617069 1.259669 1.648567 1.883669 1.831959 1.564223 1.768166 1.465167 1.949793 2.012085 1.512238 1.410502 1.343749 2.069877 1.818056 1.884849 1.966377 1.831774 1.843578 2.182006 1.769944 2.090108 1.774500 2.221939 1.975818 2.000585 1.907829 2.167522 1.890768 1.936219 1.962840 2.224804 2.577583 2.042744 2.277832 2.322506 2.010450 2.582016 2.630172 1.770331 2.284878 2.465122 1.941202 3.040721 2.120210 2.410089 2.730683 3.140883 2.523244 2.941854 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N N N N 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 -0.002777 -0.281758 -0.202622 -0.416405 -0.040022 0.009199 -0.441360 -0.623586 -0.508701 0.435422 0.042174 -0.090004 0.361016 -0.593007 0.015112 0.250186 -0.359693 -0.385757 -0.223453 -0.206733 -0.171296 0.231434 -0.218162 -0.684746 0.243725 0.224954 0.302597 0.220494 0.240291 0.277944 0.326447 0.253342 0.256499 0.319165 0.317747 0.225758 0.226413 0.216123 0.227288 0.226748 0.00000 -14.00894 -14.00506 -13.97928 -10.04401 -9.98648 -9.97732 -9.97119 -9.96707 -9.95969 -9.95645 -9.95130 -9.93016 -9.92879 -9.92587 -9.92493 -9.92394 -9.91779 -9.90585 -9.89355 -9.18398 -7.00966 -6.99610 -6.99566 -1.00176 -0.92211 -0.90680 -0.88942 -0.86184 -0.84317 -0.81245 -0.80547 -0.76865 -0.73700 -0.70486 -0.69533 -0.69094 -0.66661 -0.64941 -0.61837 -0.58736 -0.57769 -0.56517 -0.55476 -0.54248 -0.51748 -0.50430 -0.48915 -0.48579 -0.47393 -0.45448 -0.44473 -0.43220 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54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70496 -18.79335 -18.74490 -14.04394 -14.03681 -14.00894 -14.00506 -13.97928 -10.04401 -9.98648 -9.97732 -9.97119 -9.96707 -9.95969 -9.95645 -9.95130 -9.93016 -9.92879 -9.92587 -9.92493 -9.92394 -9.91779 -9.90585 -9.89355 -9.18398 -7.00966 -6.99610 -6.99566 -1.00176 -0.92211 -0.90680 -0.88942 -0.86184 -0.84317 -0.81245 -0.80547 -0.76865 -0.73700 -0.70486 -0.69533 -0.69094 -0.66661 -0.64941 -0.61837 -0.58736 -0.57769 -0.56517 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97459 1.01037 1.08774 0.92855 1.78307 1.80214 1.80235 0.22882 0.22735 0.22791 0.67295 0.91564 0.91205 0.58906 0.94782 0.97964 1.13240 0.85932 0.94789 0.89938 0.96445 1.16231 1.28829 0.17898 0.40544 0.48999 1.13254 0.85914 0.98002 0.84466 1.29847 1.03061 1.04857 0.42018 0.21076 0.38727 1.15903 0.83130 0.80769 0.74626 0.94373 0.96986 1.21729 0.10731 0.18090 0.47646 1.15966 0.83036 0.87487 0.76281 0.95157 1.14527 0.84951 -0.05197 0.26837 0.29245 1.15961 0.83044 0.87452 0.74192 0.99336 1.04548 0.93275 0.03703 0.10305 0.30595 1.15909 0.83115 0.82226 0.74246 0.96590 0.98808 1.18113 0.12799 0.14844 0.47748 1.15905 0.83131 0.81953 0.75030 1.00607 0.95990 1.19067 0.17917 0.19869 0.52877 1.17427 0.81421 0.72674 0.66096 0.78308 0.91748 0.94915 0.09919 0.15907 0.19878 1.17439 0.81399 0.77025 0.26378 0.91409 0.88795 0.77226 -0.15679 -0.05700 0.18078 1.17436 0.81401 0.76033 0.39927 0.90876 0.86308 0.79144 -0.07889 0.09990 0.21199 1.17412 0.81410 0.74239 0.37873 0.84344 0.90196 0.91358 -0.03342 0.09380 0.25909 1.17436 0.81382 0.75242 0.48741 0.90542 0.91541 0.78417 -0.12785 -0.25194 0.20333 1.17416 0.81419 0.72759 0.56161 0.88815 0.90339 0.89120 0.10720 0.18495 0.31528 1.17440 0.81395 0.77657 0.28516 0.89787 0.87857 0.77272 0.11865 0.05347 0.18667 1.17440 0.81418 0.77691 0.24497 0.83437 0.91870 0.79562 -0.06137 0.05468 0.18916 1.17437 0.81401 0.74998 0.57059 0.91372 0.93205 0.76951 0.00161 0.16390 0.25972 1.17439 0.81398 0.75493 0.55212 0.93348 0.92646 0.74754 0.10278 0.14094 0.22084 1.17437 0.81406 0.75104 0.52911 0.93333 0.90980 0.77659 0.09306 0.02805 0.22595 1.17438 0.81406 0.75220 0.52871 0.91060 0.93344 0.77409 -0.04027 0.13558 0.23273 1.17451 0.81398 0.75212 0.63896 0.75793 0.94157 0.82860 -0.04288 -0.00366 0.24411 1.17451 0.81433 0.79995 0.14458 0.82059 0.86016 0.78494 0.09809 0.08485 0.15850 1.17444 0.81424 0.75009 0.59598 0.72157 0.87429 0.97858 0.01602 0.08913 0.19897 1.17422 0.81436 0.72613 0.68104 0.88691 0.89830 0.93377 0.15685 0.17232 0.23115 0.51355 0.25701 0.51095 0.25686 0.49736 0.19859 0.51312 0.26799 0.51862 0.24661 0.51135 0.22245 0.49063 0.17456 0.51191 0.23493 0.51168 0.23337 0.48555 0.17926 0.48694 0.18143 0.51322 0.25877 0.51346 0.25965 0.50745 0.28067 0.50900 0.26341 0.50897 0.26338 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 Cl O O N N N N N 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 -0.057890 -0.328456 -0.212222 -0.439835 -0.082901 -0.024095 -0.443986 -0.623457 -0.482921 0.436297 0.055736 -0.087782 0.343448 -0.567727 0.041976 0.258395 -0.349456 -0.367442 -0.235356 -0.215521 -0.105253 0.259509 -0.213306 -0.675057 0.229441 0.232187 0.304050 0.218894 0.234767 0.266202 0.334810 0.253152 0.254950 0.335192 0.331631 0.228017 0.226899 0.211879 0.227584 0.227648 0.00000 -5.32142436e-01 1.95594506e+00 -8.28398818e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3526 4.9715 -0.2106 5.1565 -149.1640 -125.1486 -151.3535 -4.3794 -1.9454 -1.5671 -7.2753 16.7401 -9.4648 -4.3794 -1.9454 -1.5671 -548.4055 28.0978 0.8331 4.0987 82.1351 -1.5709 -62.3428 4.6575 0.7007 -8.6387 -20592.8636 -1195.3276 -190.4865 428.1262 -64.3273 63.9381 25.9836 13.3470 25.0859 -3693.5119 -3626.9682 -292.7155 -40.4325 5.2940 49.9521 0 -1502.1869476 4.068E-9 2.199E-5 -5.409011,12.4458426,-7.0368316,-3.2559884,-1.4463854,-1.1651195 C01 [X(C16H16Cl1N5O2)] -0.5321424 1.9559451 -0.0828399 @ -0.000008330 0.000000371 -0.000003385 -0.000003652 0.000004723 -0.000012195 -0.000002247 -0.000002887 -0.000000257 0.000001746 0.000088180 -0.000108603 -0.000032060 0.000003645 0.000009714 0.000019224 0.000005759 0.000003494 -0.000003529 -0.000002503 0.000008126 -0.000001359 0.000007050 0.000002337 0.000031263 0.000002813 0.000092859 -0.000026594 -0.000053990 0.000048758 0.000058208 0.000001736 -0.000103610 0.000030861 0.000008276 0.000006465 -0.000009708 -0.000017747 0.000017357 -0.000008112 -0.000012654 0.000007698 -0.000023239 -0.000008345 -0.000007369 0.000005552 0.000004068 -0.000013797 0.000006742 -0.000004791 0.000000764 -0.000004407 -0.000000785 0.000004905 -0.000004477 0.000002012 -0.000001072 -0.000001586 -0.000001104 -0.000001931 0.000010627 -0.000009036 0.000000843 0.000007808 0.000003116 0.000003112 -0.000000433 -0.000001012 0.000010064 0.000000117 0.000005252 0.000004733 0.000006896 -0.000007088 0.000020109 -0.000043219 -0.000004410 0.000019892 -0.000007631 0.000005066 -0.000001513 0.000001743 -0.000001646 0.000003236 -0.000000001 -0.000001663 0.000005623 -0.000003086 -0.000005265 -0.000005335 0.000000498 -0.000000664 0.000004790 -0.000000163 -0.000001705 0.000000376 0.000001660 -0.000002635 -0.000005846 0.000003328 -0.000003299 -0.000003531 0.000000362 -0.000002350 -0.000006183 -0.000004711 0.000004297 -0.000002544 0.000000524 -0.000001860 -0.000004379 -0.000000441 0.000001114 0.000000045 0.000000721 -0.000001998 0.000002743 0.000001102 0.000001963 0.000003507 329.65649999999977 AuxInfo=1/0/N:24,23,17,18,19,20,14,9,13,21,10,11,16,12,15,22,1,8,4,5,6,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,23.1/rA:40ClOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s11;s10;s6s8s12;s6s7s14;s13;s13;s17;s18;s1s19s20;s2s3s7;s2;s23;s9;s9;s4;s14;s17;s18;s7;s19;s20;s8;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000100285 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H16ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.65649999999977 0 1 AuxInfo=1/0/N:24,23,17,18,19,20,14,9,13,21,10,11,16,12,15,22,1,8,4,5,6,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,23.1/rA:40ClOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s11;s10;s6s8s12;s6s7s14;s13;s13;s17;s18;s1s19s20;s2s3s7;s2;s23;s9;s9;s4;s14;s17;s18;s7;s19;s20;s8;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15365.inp" -scrdir="/scratch/" chk=000100285-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 000100285 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000026 0.102915 0.027252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.546257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.2787609653 280 652 280 90 90 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 40 40 40 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 0 329.65649999999977 AuxInfo=1/0/N:24,23,17,18,19,20,14,9,13,21,10,11,16,12,15,22,1,8,4,5,6,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,23.1/rA:40ClOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s11;s10;s6s8s12;s6s7s14;s13;s13;s17;s18;s1s19s20;s2s3s7;s2;s23;s9;s9;s4;s14;s17;s18;s7;s19;s20;s8;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.649616 0.000000 13.414803 2.357819 0.000000 8.391713 7.056514 6.820209 0.000000 6.867474 7.786507 6.657430 2.817094 0.000000 10.525620 4.299476 2.942523 4.237388 3.719149 0.000000 12.433619 2.244966 2.399387 4.880811 5.583204 2.376112 0.000000 8.883099 6.533448 4.739087 4.830780 2.806578 2.337824 4.713871 0.000000 7.000377 8.414301 7.950168 1.474656 2.512424 5.161087 6.199067 5.120657 0.000000 8.968105 5.936514 5.480604 1.384872 2.479630 2.853878 3.703202 3.711574 2.515467 0.000000 6.130382 8.642891 7.757788 2.489018 1.323788 4.825491 6.400351 4.128024 1.540132 2.840240 0.000000 8.253854 6.399704 5.395053 2.405501 1.397967 2.465329 4.188375 2.426057 2.861327 1.431481 2.362864 0.000000 4.653738 10.080283 9.072567 3.840080 2.421459 6.131122 7.843573 5.021199 2.585038 4.315633 1.476819 3.717890 0.000000 10.377009 4.601804 4.496220 2.463454 3.751813 2.462101 2.419125 4.166007 3.821386 1.414355 4.251574 2.456654 5.726413 0.000000 9.177994 5.651300 4.247008 3.705311 2.448811 1.368353 3.617501 1.371781 4.292513 2.453771 3.662972 1.433962 4.868199 2.794412 0.000000 11.023158 3.636525 3.106270 3.725977 4.169979 1.354644 1.413448 3.566130 4.936594 2.427175 5.013219 2.775037 6.444401 1.423954 2.325481 0.000000 4.107625 11.119767 10.292547 4.401675 3.724509 7.357329 8.875273 6.411383 2.955033 5.210524 2.536752 4.897814 1.425401 6.611377 6.156857 7.511374 0.000000 4.103954 10.605014 9.313107 4.991828 2.849717 6.432988 8.418796 4.847521 3.901197 5.180219 2.516104 4.245722 1.426784 6.537450 5.082190 7.007959 2.445156 0.000000 2.794825 12.468971 11.538065 5.810309 4.891577 8.595601 10.224541 7.413287 4.366039 6.588655 3.832057 6.163626 2.472129 7.996517 7.336022 8.844036 1.411917 2.828098 0.000000 2.797500 12.003220 10.662116 6.266959 4.254079 7.808273 9.822465 6.097405 5.054365 6.559080 3.813810 5.650580 2.469833 7.929407 6.449256 8.412132 2.829295 1.405432 2.460854 0.000000 1.823745 12.852138 11.685280 6.590736 5.081464 8.772262 10.628585 7.260768 5.220408 7.144719 4.306672 6.456702 2.829997 8.554189 7.440475 9.220215 2.426940 2.425721 1.406531 1.412065 0.000000 13.415905 1.422799 1.245423 6.208874 6.557361 2.945269 1.396629 5.125079 7.470222 4.959909 7.514209 5.198482 8.913335 3.767856 4.312140 2.541513 10.031787 9.339066 11.344097 10.726535 11.637744 0.000000 15.865119 1.487614 2.761073 8.492643 9.008605 5.368509 3.623033 7.428944 9.820553 7.322021 9.950755 7.647607 11.359914 6.029778 6.736094 4.946688 12.457540 11.783194 13.782622 13.166351 14.088598 2.451332 0.000000 17.068815 2.419351 4.254868 9.360894 10.205719 6.675968 4.650850 8.835534 10.754251 8.309475 11.050306 8.818743 12.493925 6.939260 8.039296 6.052671 13.511029 13.021516 14.870412 14.418157 15.270692 3.734766 1.525737 0.000000 6.776031 9.128594 8.772821 2.113099 3.299835 6.024138 6.942989 5.979497 1.108221 3.323791 2.177998 3.749735 2.775565 4.542129 5.175215 5.731701 2.752619 4.137814 4.080881 5.120349 5.076790 8.244696 10.556182 11.432880 0.000000 7.032371 8.849832 8.441164 2.148988 3.146465 5.706581 6.675383 5.656937 1.116282 3.142929 2.174990 3.500256 2.928220 4.343481 4.866644 5.459941 3.008527 4.269145 4.351007 5.303343 5.316101 7.943889 10.255963 11.152883 1.784692 0.000000 9.091073 7.059771 7.160106 1.019304 3.834983 4.835868 5.011142 5.732000 2.146157 2.075792 3.420792 3.330463 4.673076 2.665000 4.522721 4.068566 5.025729 5.902377 6.417921 7.124549 7.324571 6.395147 8.534284 9.253866 2.444910 2.600450 0.000000 11.044455 4.557719 4.992391 2.751057 4.662534 3.441463 2.653436 5.260478 4.210972 2.192297 4.951169 3.460626 6.410013 1.095611 3.889235 2.201505 7.130547 7.354587 8.537418 8.720894 9.225888 4.045826 6.041100 6.730214 4.787602 4.652295 2.524549 0.000000 4.948825 10.987508 10.386154 4.027418 4.093731 7.498923 8.761319 6.876384 2.584919 5.061793 2.784116 5.051291 2.197816 6.402392 6.414884 7.458680 1.094691 3.449242 2.154016 3.923635 3.408113 9.998719 12.378582 13.336718 2.188958 2.466455 4.466061 6.767533 0.000000 4.972686 9.989977 8.534994 5.059376 2.490740 5.738223 7.866347 3.941393 4.227930 4.952324 2.700613 3.802185 2.168026 6.212486 4.377149 6.474708 3.429386 1.093477 3.921454 2.175300 3.424559 8.671776 11.091838 12.389995 4.630704 4.700348 6.036942 7.130169 4.348433 0.000000 12.879544 2.232261 3.223246 4.928148 6.114684 3.280056 1.021931 5.599467 6.338903 3.951466 6.769744 4.729073 8.240102 2.544883 4.406446 2.083992 9.156057 8.950833 10.539545 10.354672 11.060169 2.035771 3.719291 4.435676 7.003316 6.775673 4.847227 2.331149 8.923804 8.492955 0.000000 2.923835 13.288404 12.469665 6.447963 5.863680 9.531173 11.045440 8.453516 4.991987 7.363189 4.717910 7.076625 3.464676 8.750201 8.307052 9.689640 2.183547 3.921897 1.093839 3.449329 2.175312 12.213506 14.635921 15.671200 4.565805 4.855262 6.932777 9.197813 2.483598 5.015281 11.292377 0.000000 2.924352 12.511181 11.009905 7.165837 4.910329 8.251329 10.384083 6.332611 6.033060 7.319080 4.693903 6.277692 3.463203 8.644462 6.889083 8.987774 3.923025 2.178971 3.447768 1.093784 2.179263 11.187832 13.600187 14.909300 6.144286 6.312504 8.062179 9.499644 5.017263 2.521572 10.989125 4.346490 0.000000 7.938337 7.516526 5.756788 4.915578 2.424789 3.259788 5.620416 1.017897 4.908369 4.012741 3.687118 2.594424 4.332024 4.749715 2.063556 4.382815 5.744085 3.966995 6.631622 5.154163 6.366156 6.117126 8.441222 9.838033 5.716683 5.424473 5.890195 5.837025 6.331113 3.008159 6.455933 7.695538 5.338530 0.000000 9.713947 6.322047 4.284495 5.724016 3.822837 2.506830 4.773591 1.016954 6.109229 4.515381 5.144814 3.343600 6.010500 4.729960 2.063960 3.854220 7.409103 5.741887 8.374666 6.928545 8.148329 4.900022 7.039673 8.506927 6.970831 6.632218 6.577343 5.799552 7.891200 4.774952 5.741356 9.425841 7.057269 1.783902 0.000000 15.903803 2.117552 2.681096 8.771098 9.081993 5.405926 3.948505 7.319915 10.028185 7.549385 10.077274 7.750530 11.458581 6.328435 6.746318 5.159021 12.587418 11.822382 13.889063 13.189405 14.146252 2.690585 1.105364 2.198721 10.846241 10.387155 8.888794 6.446435 12.549718 11.099087 4.196310 14.762277 13.585332 8.333009 6.853316 0.000000 15.885701 2.117227 2.717226 8.773922 9.090085 5.436606 3.956190 7.356251 10.075563 7.562400 10.092372 7.771684 11.461993 6.334860 6.775804 5.174305 12.615236 11.790818 13.907579 13.153484 14.135255 2.708870 1.105514 2.198364 10.773968 10.608010 8.877011 6.442843 12.604441 11.043447 4.191337 14.796332 13.526516 8.364712 6.891034 1.788702 0.000000 17.996336 3.391011 4.889511 10.412929 11.132508 7.524558 5.635238 9.590534 11.790733 9.324937 12.027443 9.757742 13.456577 7.974317 8.892890 7.015013 14.510022 13.925161 15.856258 15.313353 16.210025 4.588655 2.165507 1.105296 12.484978 12.192225 10.335171 7.810911 14.368684 13.249643 5.500440 16.678812 15.760620 10.604127 9.173214 2.546077 2.544820 0.000000 17.111350 2.675645 4.692922 9.273787 10.292245 6.890783 4.754886 9.103258 10.706449 8.300377 11.073939 8.909101 12.522514 6.912239 8.229595 6.151867 13.498551 13.098197 14.866518 14.495445 15.308828 4.026871 2.179784 1.103644 11.294619 11.169659 9.092355 6.601954 13.287000 12.502720 4.401151 15.641705 15.016799 10.086346 8.842262 3.113982 2.548373 1.790611 0.000000 17.129423 2.676770 4.672286 9.272717 10.286282 6.867463 4.749696 9.074594 10.663385 8.289956 11.061521 8.891839 12.520710 6.907840 8.206251 6.140207 13.473974 13.127804 14.850591 14.529227 15.320267 4.015290 2.179399 1.103625 11.365280 10.961485 9.105612 6.607166 13.236602 12.552976 4.407428 15.610945 15.070886 10.060794 8.813353 2.547634 3.113518 1.790725 1.790750 0.000000 C16H16ClN5O2 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 0 329.65649999999977 AuxInfo=1/0/N:24,23,17,18,19,20,14,9,13,21,10,11,16,12,15,22,1,8,4,5,6,7,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.2,21.2,23.1/rA:40ClOO1NN2N2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s5s9;s5s10;s11;s10;s6s8s12;s6s7s14;s13;s13;s17;s18;s1s19s20;s2s3s7;s2;s23;s9;s9;s4;s14;s17;s18;s7;s19;s20;s8;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9679104 0.0599384 0.0565592 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= 16290 NPrTT= 83172 LenC2= 12178 LenP2D= 37983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.10D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 246 246 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1501.76848267314 -1501.89588655911 -0.127403885968 -1501.96669946712 -0.070812908016 -1501.35087208413 0.615827382988 -1502.13904997580 -0.788177891665 -1502.18167814183 -0.042628166027 -1502.18645803940 -0.004779897577 -1502.18678624702 -0.000328207615 -1502.18683356009 -0.000047313077 -1502.18684689243 -0.000013332336 -1502.18694988153 -0.000102989101 -1502.18695700955 -0.000007128019 -1502.18695410939 0.000002900161 -1502.18695742131 -0.000003311916 -1502.18695755022 -0.000000128912 -1502.18695755172 -0.000000001504 -1502.18695755183 -0.000000000109 -1502.18695755185 -0.000000000015 -1502.18695755186 -0.000000000018 -1502.18695755 19 1.495985411565e+03 -7.427934201466e+03 2.477483071384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257650 IEndB= 257650 NGot= 402653184 MDV= 402490855 LenX= 402490855 LenY= 402412014 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652500 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= 630000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.15D+03 3.98D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 4.16D+02 4.80D+00. 120 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.81D+00 2.13D-01. 120 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.88D-03 5.11D-03. 99 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.78D-07 4.65D-05. 20 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.77D-11 5.02D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 7.40D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 601 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 573.064 -10.447 225.593 -0.375 1.059 101.282 993.996 -64.828 514.074 -0.901 0.078 157.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4698.500S 2017-07-25T23:36:28.000+02:00 -100.70496 -18.79335 -18.74490 -14.04393 -14.03681 -14.00894 -14.00507 -13.97929 -10.04401 -9.98648 -9.97732 -9.97119 -9.96707 -9.95969 -9.95645 -9.95130 -9.93017 -9.92879 -9.92588 -9.92493 -9.92394 -9.91779 -9.90585 -9.89355 -9.18398 -7.00966 -6.99610 -6.99566 -1.00176 -0.92211 -0.90680 -0.88942 -0.86184 -0.84317 -0.81245 -0.80547 -0.76865 -0.73700 -0.70486 -0.69533 -0.69094 -0.66661 -0.64941 -0.61837 -0.58736 -0.57770 -0.56517 -0.55476 -0.54248 -0.51748 -0.50430 -0.48915 -0.48579 -0.47393 -0.45448 -0.44473 -0.43220 -0.43085 -0.42841 -0.42224 -0.41198 -0.40426 -0.39509 -0.39307 -0.39019 -0.38636 -0.38208 -0.37279 -0.37036 -0.35771 -0.35542 -0.34637 -0.33303 -0.33046 -0.32103 -0.31917 -0.31080 -0.30367 -0.30057 -0.28018 -0.27060 -0.24472 -0.24350 -0.23339 -0.22934 -0.22210 -0.21931 -0.19700 -0.18715 -0.16984 -0.09398 -0.05297 -0.03562 -0.02007 -0.01583 -0.00656 0.02385 0.03589 0.05496 0.06354 0.07481 0.08127 0.09202 0.09525 0.10023 0.10717 0.11038 0.11750 0.11908 0.12630 0.13743 0.14025 0.14452 0.15467 0.16477 0.16574 0.16738 0.17336 0.17530 0.18923 0.19271 0.19555 0.19629 0.20125 0.20976 0.22206 0.22981 0.23528 0.24062 0.24415 0.25322 0.25452 0.25892 0.26940 0.27102 0.27257 0.27535 0.28518 0.29016 0.29579 0.29730 0.30401 0.30972 0.31123 0.31611 0.31989 0.32350 0.32619 0.33535 0.33926 0.34979 0.35281 0.36536 0.36800 0.37197 0.38120 0.38780 0.39233 0.39443 0.40074 0.40310 0.40729 0.40908 0.41664 0.42106 0.42463 0.43242 0.43778 0.43906 0.45004 0.45878 0.47870 0.48398 0.48657 0.49363 0.51278 0.51737 0.52883 0.53823 0.54711 0.55201 0.58204 0.58891 0.59258 0.59848 0.60118 0.61277 0.62575 0.63594 0.63906 0.65656 0.67559 0.68232 0.68546 0.69426 0.69616 0.71336 0.73294 0.73875 0.75963 0.77024 0.77983 0.79326 0.80038 0.81120 0.81824 0.83035 0.83758 0.84833 0.86249 0.86430 0.87491 0.87982 0.89749 0.92109 0.92729 0.94561 0.96683 0.96945 0.98933 0.99496 1.00343 1.00401 1.03622 1.04957 1.06287 1.06665 1.06921 1.07675 1.08329 1.09149 1.10623 1.11093 1.13608 1.14589 1.19338 1.20310 1.22090 1.23935 1.25004 1.29000 1.29984 1.33347 1.36316 1.38133 1.44791 1.49205 1.51782 1.55263 1.56105 1.66746 1.72351 5.87286 5.90499 5.90783 8.80746 22.27993 22.34915 22.38958 22.49404 22.49519 22.52574 22.55819 22.57477 22.58864 22.60579 22.61997 22.68217 22.69545 22.70283 22.74610 22.77069 31.47082 31.51220 31.51483 31.56960 31.59030 41.51829 41.54082 217.70925 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 Cl O O N N N N N 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 -0.057905 -0.328458 -0.212222 -0.439768 -0.082950 -0.024138 -0.443969 -0.623490 -0.482963 0.436245 0.055703 -0.087714 0.343442 -0.567711 0.042054 0.258371 -0.349463 -0.367433 -0.235366 -0.215538 -0.105212 0.259511 -0.213286 -0.675066 0.229451 0.232193 0.304045 0.218883 0.234778 0.266214 0.334799 0.253153 0.254956 0.335198 0.331638 0.228017 0.226891 0.211879 0.227584 0.227650 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 Cl O O N N N N N C C C C C C C C C C C C C C C C -0.057905 -0.328458 -0.212222 -0.135723 -0.082950 -0.024138 -0.109169 0.043346 -0.021319 0.436245 0.055703 -0.087714 0.343442 -0.348829 0.042054 0.258371 -0.114686 -0.101219 0.017787 0.039417 -0.105212 0.259511 0.241622 -0.007954 0.00000 5.55581533e-01 1.95113050e+00 9.28736921e-03 5.73063763e+02 -1.04465672e+01 2.25592871e+02 -3.75317100e-01 1.05893567e+00 1.01282267e+02 -7.5127 -4.2613 0.0008 0.0012 0.0020 1.0987 13.7667 21.7750 27.0485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9771 21.6052 27.0081 43.5970 46.3862 59.0575 80.5654 90.2255 93.0512 133.1138 158.6373 160.9072 183.2325 208.0414 216.8391 226.3083 250.6024 267.5583 283.7363 292.8737 312.6010 368.2520 390.7239 409.4913 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