Gaussian 09 GINC-KIMIK2033 CBGUSER 000189363 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.6683999999998 0 1 AuxInfo=1/0/N:11,12,13,14,15,22,20,21,18,19,7,8,10,23,16,17,9,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s9;s7;s7;s8;s9;s9;s2s4s6;s3s4s5;s10;s10;s18;s19;s20s21;s1s5s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9849.inp" -scrdir="/scratch/" chk=000189363.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189363 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 19 19 20 20 21 21 22 23 8 16 41 9 17 42 16 17 17 23 16 23 8 11 12 24 13 25 10 14 15 18 19 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 20 43 21 44 22 45 22 46 47 1.7219 1.4956 1.3702 1.0203 1.5052 1.3739 1.024 1.3922 1.379 1.4097 1.3558 1.3999 1.3617 1.558 1.5302 1.532 1.1234 1.5292 1.1281 1.5325 1.5344 1.5416 1.4014 1.4045 1.0967 1.0953 1.0949 1.0949 1.0966 1.0964 1.0974 1.0959 1.0977 1.0961 1.0942 1.1023 1.0956 1.0968 1.0982 1.3988 1.0887 1.3968 1.0896 1.3971 1.0884 1.3985 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 8 16 9 9 17 16 17 16 8 8 8 11 11 12 2 2 2 7 7 13 3 3 3 10 10 14 9 9 18 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 2 2 4 3 3 4 10 10 20 10 10 21 18 18 22 19 19 22 20 20 21 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 16 41 41 17 42 42 17 23 23 11 12 24 12 24 24 7 13 25 13 25 25 10 14 15 14 15 15 18 19 19 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 4 6 6 4 5 5 20 43 43 21 44 44 22 45 45 22 46 46 21 47 47 5 6 6 122.918 118.132 118.2072 125.1497 117.8852 116.9465 115.8176 114.9609 114.6054 113.0532 109.767 106.736 111.0038 108.1896 107.8579 109.9448 107.7077 107.8737 114.1287 107.893 109.1268 110.1899 108.3515 106.5059 113.4071 108.0409 110.1254 120.9435 119.9425 119.0621 110.7968 111.7012 112.0768 106.9532 107.077 107.9793 112.1443 111.519 110.8587 107.8675 107.1945 107.0074 111.4951 112.7787 110.3471 107.7405 107.2277 106.9871 111.6404 111.8795 111.0444 107.4691 106.7596 107.8014 112.311 112.3227 110.2336 108.1838 106.9978 106.4843 116.4627 119.5291 123.9939 121.6197 114.7616 123.6178 120.3893 120.6213 118.9888 120.4543 120.3088 119.2346 120.2907 119.7153 119.994 120.2093 119.7946 119.996 119.5927 120.2462 120.1611 116.6818 116.3257 126.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 16 16 16 41 41 41 8 8 41 41 17 17 17 42 42 42 9 9 42 42 17 17 16 16 23 23 17 17 23 23 16 16 11 11 11 12 12 12 24 24 24 8 8 8 12 12 12 24 24 24 8 8 8 11 11 11 24 24 24 2 2 2 7 7 7 25 25 25 3 3 14 14 15 15 3 3 3 10 10 10 15 15 15 3 3 3 10 10 10 14 14 14 9 9 19 19 9 9 18 18 10 10 43 43 10 10 44 44 18 18 45 45 19 19 46 46 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 16 16 16 16 9 9 9 9 9 9 17 17 17 17 16 16 17 17 17 17 23 23 16 16 23 23 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 13 25 7 13 25 4 6 4 6 10 14 15 10 14 15 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 2 13 25 2 13 25 2 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 18 19 18 19 18 19 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 20 43 20 43 21 44 21 44 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 47 83.1455 -151.9393 -34.2702 -86.7931 38.122 155.7912 -176.1946 5.1258 -6.2631 175.0572 60.682 -63.924 177.6261 -120.9373 114.4567 -3.9932 0.2972 -179.3667 -178.0972 2.2389 -178.8646 -0.2503 -178.582 1.0516 178.8445 -0.8119 -179.9043 -0.2998 177.8702 -0.7042 -179.3861 1.0081 65.2617 -55.8754 -177.3346 -170.2063 68.6566 -52.8026 -53.5694 -174.7065 63.8342 -177.8255 -58.6914 62.6353 58.319 177.4531 -61.2201 -59.8398 59.2944 -179.3789 -65.4649 55.6351 174.7592 60.2461 -178.654 -59.5298 178.6057 -60.2944 58.8297 58.8982 -62.4713 177.9457 -178.7323 59.8982 -59.6847 -57.9573 -179.3268 61.0902 -144.4253 38.2173 -22.7756 159.867 99.5894 -77.768 -49.9593 -170.4466 69.0558 -172.6313 66.8814 -53.6162 66.1676 -54.3197 -174.8173 62.9482 -59.2693 -177.8408 -178.6862 59.0963 -59.4752 -54.3306 -176.5481 64.8804 -177.7072 2.595 -0.3269 179.9752 177.8915 -2.6576 0.4844 179.9353 0.0497 -179.8831 179.7525 -0.1803 -0.3651 179.5561 -179.8219 0.0993 0.0751 -179.8954 -179.9923 0.0372 0.082 -179.9474 -179.839 0.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 282 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= 18145 NPrTT= 90654 LenC2= 15703 LenP2D= 48209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.41D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00235 0.00293 0.00305 0.00333 0.00352 0.00365 0.00402 0.00589 0.00909 0.01061 0.01443 0.01719 0.01845 0.01970 0.02054 0.02082 0.02088 0.02104 0.02112 0.02113 0.02119 0.02122 0.02122 0.02186 0.02494 0.03110 0.03338 0.03808 0.04714 0.04825 0.04974 0.05181 0.05378 0.05390 0.05431 0.05485 0.05513 0.05557 0.05598 0.05605 0.05611 0.05716 0.06100 0.06251 0.06361 0.06897 0.13663 0.15605 0.15667 0.15888 0.15987 0.15991 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16029 0.16050 0.16092 0.16240 0.16298 0.17021 0.17123 0.17508 0.18021 0.18332 0.18559 0.21984 0.22005 0.22345 0.22880 0.23769 0.24785 0.24999 0.25081 0.25449 0.25803 0.26277 0.26692 0.27569 0.28412 0.28854 0.29314 0.29490 0.29931 0.30831 0.31208 0.31406 0.32495 0.32941 0.33769 0.33911 0.33949 0.34001 0.34033 0.34058 0.34070 0.34114 0.34137 0.34174 0.34209 0.34241 0.34299 0.34350 0.34500 0.34867 0.34959 0.35003 0.35077 0.35141 0.41601 0.41873 0.42269 0.43695 0.43977 0.44422 0.45463 0.45581 0.45700 0.46001 0.46641 0.48038 0.50817 0.51109 0.52975 0.54055 RFO step: Lambda=-1.21348015D-08. 1 2 0.00154562 0.00000097 0.00000048 0.00000002 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 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.45024 2.80076 2.57581 1.93167 2.81631 2.58405 1.93228 2.60113 2.57360 2.64298 2.53216 2.62166 2.54411 2.95837 2.92132 2.92219 2.09442 2.91366 2.09102 2.92696 2.93195 2.94100 2.67646 2.68096 2.08915 2.09008 2.09140 2.09078 2.09051 2.08887 2.08738 2.09096 2.08365 2.08663 2.08617 2.08210 2.09150 2.08826 2.08320 2.67200 2.06830 2.66613 2.07175 2.66935 2.07151 2.67302 2.07116 2.07074 2.17571 2.08911 2.01707 2.21450 2.07277 1.99404 2.00905 1.97561 1.97489 1.97590 1.93670 1.83519 1.94389 1.89046 1.87507 1.94079 1.89016 1.85785 2.00037 1.86108 1.90817 1.93090 1.90880 1.84504 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0.00002 -0.00005 -0.00003 0.00000 0.00014 0.00012 0.00011 0.00015 0.00014 0.00013 0.00014 0.00013 0.00012 0.00009 0.00004 0.00006 0.00007 0.00002 0.00004 0.00010 0.00005 0.00007 0.00007 0.00007 0.00008 0.00007 0.00008 0.00008 0.00005 0.00005 0.00005 0.00015 0.00019 0.00023 0.00027 0.00012 0.00016 0.00004 0.00000 0.00004 -0.00005 -0.00009 -0.00005 0.00006 0.00002 0.00006 0.00008 0.00008 0.00007 0.00013 0.00013 0.00012 0.00004 0.00004 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00003 0.00003 0.00007 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00005 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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0.00001 -0.00012 0.00009 0.00011 0.00010 0.00012 0.00015 0.00014 0.00016 0.00010 0.00009 0.00012 0.00023 0.00022 0.00021 0.00020 0.00020 0.00018 0.00024 0.00024 0.00022 0.00011 0.00010 0.00008 0.00014 0.00013 0.00012 0.00012 0.00012 0.00010 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00011 0.00011 0.00012 0.00012 0.00005 0.00006 -0.00004 -0.00007 -0.00004 -0.00010 -0.00013 -0.00009 -0.00001 -0.00004 -0.00001 0.00008 0.00008 0.00007 0.00016 0.00016 0.00015 0.00007 0.00008 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00005 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 3.45019 2.80074 2.57581 1.93167 2.81630 2.58407 1.93227 2.60116 2.57362 2.64299 2.53215 2.62167 2.54410 2.95837 2.92131 2.92218 2.09442 2.91365 2.09104 2.92693 2.93197 2.94100 2.67644 2.68096 2.08915 2.09007 2.09139 2.09077 2.09050 2.08886 2.08738 2.09095 2.08364 2.08662 2.08616 2.08210 2.09150 2.08825 2.08320 2.67199 2.06830 2.66612 2.07175 2.66934 2.07151 2.67301 2.07116 2.07073 2.17567 2.08915 2.01707 2.21448 2.07277 1.99403 2.00904 1.97563 1.97490 1.97592 1.93670 1.83520 1.94391 1.89046 1.87503 1.94082 1.89015 1.85785 2.00037 1.86106 1.90815 1.93097 1.90879 1.84507 1.97666 1.88852 1.90899 2.12595 2.09011 2.06484 1.92381 1.94861 1.94973 1.87492 1.87229 1.89127 1.95183 1.94243 1.92661 1.88849 1.87361 1.87789 1.92988 1.94993 1.93004 1.88928 1.88281 1.87967 1.90765 1.94045 1.92840 1.88002 1.89849 1.90776 1.93389 1.93774 1.91620 1.90460 1.88913 1.88086 2.04257 2.06236 2.17822 2.10602 2.00032 2.17683 2.10937 2.09892 2.07483 2.11236 2.08317 2.08743 2.10053 2.08829 2.09437 2.09827 2.09000 2.09491 2.08099 2.10134 2.10085 2.01953 2.01261 2.25104 1.37025 -2.70018 -0.65013 -1.71423 0.49853 2.54857 -3.12980 0.01941 -0.04320 3.10600 1.05548 -1.13349 3.09613 -2.15649 1.93772 -0.11585 -0.02947 3.11895 -3.10339 0.04503 3.11511 -0.03465 -3.10047 0.03357 3.12679 -0.00766 3.12385 -0.02305 -3.14036 0.00949 -3.12474 0.02214 1.11609 -1.03478 3.13450 -2.96642 1.16589 -0.94802 -0.94438 -3.09525 1.07402 -3.03450 -0.95209 1.16886 1.05186 3.13426 -1.02797 -1.00646 1.07594 -3.08629 -1.20860 0.90589 2.98988 1.00975 3.12424 -1.07496 3.07735 -1.09134 0.99264 1.03718 -1.06831 3.12145 -3.06816 1.10953 -0.98389 -0.98034 -3.08583 1.10393 -2.56601 0.64940 -0.41584 2.79957 1.70352 -1.36425 -0.91926 -2.99240 1.16927 -3.08160 1.12843 -0.99308 1.09376 -0.97938 -3.10090 1.07355 -1.04588 -3.12384 -3.14053 1.02323 -1.05472 -0.97988 -3.09931 1.10592 -3.07386 0.08023 -0.00506 -3.13415 3.07774 -0.08711 0.00740 3.12573 0.00174 -3.13847 3.13101 -0.00920 -0.00641 3.13256 -3.12469 0.01429 -0.00059 -3.13991 3.13962 0.00029 0.00289 -3.14097 -3.13607 0.00325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.006856 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.022642e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 19 19 20 20 21 21 22 23 8 16 41 9 17 42 16 17 17 23 16 23 8 11 12 24 13 25 10 14 15 18 19 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 20 43 21 44 22 45 22 46 47 1.8258 1.4821 1.3631 1.0222 1.4903 1.3674 1.0225 1.3765 1.3619 1.3986 1.34 1.3873 1.3463 1.5655 1.5459 1.5464 1.1083 1.5418 1.1065 1.5489 1.5515 1.5563 1.4163 1.4187 1.1055 1.106 1.1067 1.1064 1.1062 1.1054 1.1046 1.1065 1.1026 1.1042 1.104 1.1018 1.1068 1.1051 1.1024 1.414 1.0945 1.4109 1.0963 1.4126 1.0962 1.4145 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 A83 A84 8 8 16 9 9 17 16 17 16 8 8 8 11 11 12 2 2 2 7 7 13 3 3 3 10 10 14 9 9 18 7 7 7 26 26 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 2 2 4 3 3 4 10 10 20 10 10 21 18 18 22 19 19 22 20 20 21 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 16 41 41 17 42 42 17 23 23 11 12 24 12 24 24 7 13 25 13 25 25 10 14 15 14 15 15 18 19 19 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 4 6 6 4 5 5 20 43 43 21 44 44 22 45 45 22 46 46 21 47 47 5 6 6 124.659 119.6974 115.5694 126.8814 118.7608 114.2503 115.1099 113.194 113.1531 113.2108 110.9646 105.1488 111.3764 108.3156 107.4338 111.199 108.2982 106.4469 114.6125 106.6319 109.3298 110.6326 109.366 105.7131 113.2572 108.2062 109.3773 121.8108 119.7526 118.3058 110.225 111.6471 111.7115 107.4256 107.2741 108.362 111.8306 111.2944 110.3847 108.2027 107.3502 107.5962 110.5725 111.724 110.5838 108.2476 107.8772 107.6972 109.2985 111.1788 110.4897 107.717 108.7756 109.3079 110.803 111.0252 109.79 109.1256 108.24 107.7644 117.0312 118.1642 124.8028 120.6658 114.6092 124.7238 120.858 120.2593 118.8789 121.0299 119.3567 119.6001 120.3513 119.6501 119.9985 120.2219 119.7483 120.0296 119.2318 120.3982 120.3698 115.7102 115.3138 128.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 16 16 16 41 41 41 8 8 41 41 17 17 17 42 42 42 9 9 42 42 17 17 16 16 23 23 17 17 23 23 16 16 11 11 11 12 12 12 24 24 24 8 8 8 12 12 12 24 24 24 8 8 8 11 11 11 24 24 24 2 2 2 7 7 7 25 25 25 3 3 14 14 15 15 3 3 3 10 10 10 15 15 15 3 3 3 10 10 10 14 14 14 9 9 19 19 9 9 18 18 10 10 43 43 10 10 44 44 18 18 45 45 19 19 46 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 16 16 16 16 9 9 9 9 9 9 17 17 17 17 16 16 17 17 17 17 23 23 16 16 23 23 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 13 25 7 13 25 4 6 4 6 10 14 15 10 14 15 4 5 4 5 2 6 3 5 3 4 1 6 2 4 1 5 2 13 25 2 13 25 2 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 18 19 18 19 18 19 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 20 43 20 43 21 44 21 44 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 78.564 -154.6552 -37.1953 -98.1615 28.6194 146.0793 -179.3225 1.1338 -2.4756 177.9807 60.4745 -64.9459 177.3941 -123.5264 111.0533 -6.6068 -1.6528 178.7225 -177.8063 2.569 178.5044 -1.9855 -177.6551 1.9298 179.1574 -0.4498 178.9818 -1.3097 -179.9518 0.5432 -179.0276 1.263 63.9411 -59.2942 179.5863 -169.9718 66.7929 -54.3266 -54.1148 -177.3501 61.5304 -173.8769 -54.5638 66.9586 60.2558 179.5688 -58.9088 -57.6795 61.6335 -176.8441 -69.2537 51.8982 171.3027 57.8464 178.9983 -61.5973 176.3121 -62.536 56.8684 59.426 -61.2089 178.8457 -175.7949 63.5703 -56.3752 -56.1696 -176.8045 63.25 -147.0278 37.2015 -23.8328 160.3965 97.6016 -78.1691 -52.6671 -171.4479 66.9965 -176.5575 64.6617 -56.8939 62.6687 -56.1121 -177.6677 61.505 -59.9292 -178.9868 -179.9482 58.6175 -60.44 -56.1474 -177.5817 63.3608 -176.1195 4.5972 -0.2898 -179.5731 176.3421 -4.9933 0.424 179.0886 0.0994 -179.821 179.3924 -0.528 -0.3673 179.4819 -179.0287 0.8205 -0.0334 -179.9033 179.8867 0.0168 0.1656 -179.9645 -179.6831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.6683999999998 AuxInfo=1/0/N:11,12,13,14,15,22,20,21,18,19,7,8,10,23,16,17,9,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s9;s7;s7;s8;s9;s9;s2s4s6;s3s4s5;s10;s10;s18;s19;s20s21;s1s5s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.019390 0.000000 4.969564 4.749465 0.000000 4.468384 2.348538 2.403244 0.000000 2.626716 4.136706 2.344583 2.457874 0.000000 2.626536 2.393278 4.147872 2.465156 2.431912 0.000000 5.598334 2.500789 6.690031 4.449582 5.625861 3.445769 0.000000 5.292686 1.495598 6.120192 3.756420 5.119174 2.875278 1.558019 0.000000 6.403294 5.170177 1.505234 2.963967 3.783910 5.209797 7.234664 6.645352 0.000000 6.878246 4.972161 2.491279 3.104081 4.393433 5.387606 6.732049 6.405293 1.532477 0.000000 6.834197 3.068778 7.051948 4.865313 6.437996 4.560080 1.530238 2.576091 7.316298 6.532875 0.000000 6.160929 3.839098 8.062640 5.850783 6.736907 4.415158 1.531975 2.527610 8.703985 8.248182 2.523708 0.000000 6.662825 2.442668 7.131996 4.742357 6.389708 4.252455 2.591112 1.529222 7.442652 7.195323 3.076861 3.139810 0.000000 6.875775 5.011386 2.464604 3.123442 4.376584 5.419594 7.352129 6.486084 1.534352 2.563382 7.459089 8.794446 7.015803 0.000000 7.337743 6.699578 2.441497 4.445015 4.741964 6.536644 8.708960 8.165540 1.541624 2.487650 8.769559 10.170912 8.982661 2.521624 0.000000 3.906925 1.370195 3.631899 1.392170 2.766948 1.399867 3.278422 2.518242 4.352664 4.381786 4.012729 4.574281 3.704226 4.419791 5.815428 0.000000 3.918193 3.587105 1.373879 1.378957 1.409670 2.776567 5.459691 4.865069 2.556254 3.119225 5.996417 6.775167 5.974449 3.109497 3.773657 2.347719 0.000000 7.950819 5.155721 3.726879 3.766426 5.542304 6.130439 6.897810 6.553382 2.553587 1.401361 6.443385 8.428413 7.084578 2.915615 3.411123 4.924412 4.185093 0.000000 6.617412 5.260791 2.890378 3.507128 4.342923 5.368780 6.584996 6.559858 2.543534 1.404462 6.367294 8.051211 7.545773 3.842454 3.197332 4.577578 3.350896 2.418351 0.000000 8.683451 5.595913 4.859605 4.616354 6.445328 6.767632 6.917843 6.839981 3.839938 2.429742 6.185698 8.414153 7.327085 4.302992 4.587916 5.563449 5.165788 1.398788 2.791285 0.000000 7.480120 5.689792 4.251153 4.404888 5.446995 6.083793 6.603387 6.843094 3.832521 2.431523 6.104046 8.033711 7.770534 4.976146 4.431671 5.256201 4.514787 2.793263 1.396825 2.416084 0.000000 8.475300 5.851106 5.075139 4.894512 6.408813 6.749638 6.773710 6.981901 4.344210 2.812371 6.011411 8.219547 7.667827 5.166174 5.010067 5.716253 5.307194 2.424836 2.423391 1.397086 1.398522 0.000000 1.721870 3.589594 3.559942 2.746524 1.355812 1.361707 4.706880 4.234419 4.884130 5.296097 5.751844 5.637687 5.588904 5.300768 5.997741 2.324056 2.332056 6.291225 5.186546 7.057294 6.091193 6.972669 0.000000 4.792616 2.656620 6.108905 4.076208 4.890390 2.874908 1.123354 2.167334 6.798628 6.313909 2.162584 2.159712 3.518256 7.121579 8.203506 2.949838 4.876054 6.681097 5.993042 6.740648 6.057149 6.440651 3.972006 0.000000 4.605965 2.131895 6.251376 4.028010 4.889937 2.505050 2.186307 1.128066 6.982050 6.944543 3.524758 2.688705 2.177503 6.821958 8.460593 2.669141 4.918953 7.260489 7.079718 7.678988 7.505216 7.797588 3.817281 2.501116 0.000000 7.248125 4.036501 7.650933 5.616218 6.990674 5.206966 2.176289 3.527545 7.941242 7.041134 1.096743 2.766068 4.098872 8.242953 9.329277 4.806197 6.632594 6.986450 6.677389 6.567911 6.236319 6.178731 6.299992 2.498995 4.347679 0.000000 6.787306 2.756310 6.276769 4.189360 5.979165 4.417641 2.186513 2.837847 6.399933 5.525372 1.095306 3.487285 3.402258 6.580561 7.830294 3.609659 5.348559 5.374021 5.400210 5.090718 5.116081 4.956532 5.507413 2.508158 3.865730 1.761561 0.000000 7.683066 3.522473 7.791834 5.524593 7.274721 5.316613 2.190851 2.873918 7.942429 7.168422 1.094885 2.807489 2.791820 7.910964 9.422559 4.682142 6.755761 6.904156 7.149185 6.612021 6.864896 6.591343 6.580451 3.096622 3.869768 1.762631 1.771670 0.000000 7.069111 4.248760 8.766024 6.456172 7.560764 5.195295 2.193207 2.837616 9.300392 8.833307 2.801269 1.094861 2.874555 9.245332 10.804267 5.201817 7.494904 8.869289 8.751756 8.822232 8.701269 8.738532 6.484178 3.095137 3.098902 3.131383 3.822071 2.641320 0.000000 5.570907 4.084180 8.102454 5.972183 6.520573 4.153435 2.186766 2.749379 8.896932 8.610096 3.487017 1.096603 3.482546 8.973725 10.341129 4.612618 6.759262 8.923356 8.424835 9.048766 8.554917 8.870174 5.299718 2.509067 2.435929 3.773933 4.342515 3.821955 1.771441 0.000000 6.591646 4.655307 8.595639 6.494118 7.258744 5.067804 2.178364 3.491485 9.246829 8.673147 2.776915 1.096430 4.152855 9.480552 10.668403 5.283938 7.344888 8.873313 8.314133 8.726601 8.155191 8.369404 6.181470 2.489503 3.687659 2.567198 3.776722 3.157963 1.763695 1.762969 0.000000 6.754430 2.695103 7.040361 4.740962 6.380890 4.405254 3.544434 2.184615 7.321277 7.267157 4.094124 4.103093 1.097371 6.696099 8.839105 3.822211 5.935202 7.151504 7.790976 7.565104 8.168728 8.064894 5.656475 4.339703 2.513578 5.146836 4.260889 3.821852 3.843965 4.256702 5.158178 0.000000 7.428743 2.742368 7.311266 4.940777 6.872192 4.899590 2.883029 2.199355 7.419577 6.996757 2.782421 3.588980 1.095883 6.984307 8.952731 4.108939 6.267497 6.690898 7.375459 6.780775 7.453796 7.168071 6.213377 3.858626 3.115678 3.812249 2.969337 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6.414139 6.036073 2.489567 4.333968 0.000000 6.607399 2.754877 6.180187 4.166485 5.808005 4.249525 2.207832 2.832175 6.420759 5.549665 1.106022 3.525460 3.436055 6.762719 7.834573 3.544784 5.241700 5.594967 5.255318 5.365448 5.008225 5.069605 5.294451 2.536953 3.830273 1.782646 0.000000 7.586455 3.586780 7.759416 5.560494 7.195082 5.241649 2.209171 2.930185 8.001636 7.197844 1.106720 2.818982 2.899679 8.133170 9.471684 4.697668 6.722590 7.094548 7.018068 6.817252 6.736021 6.634176 6.466117 3.103427 3.900909 1.781477 1.794245 0.000000 7.072699 4.303603 8.776151 6.508010 7.569093 5.209382 2.210827 2.909993 9.356686 8.896595 2.812502 1.106394 2.946344 9.389836 10.857075 5.258640 7.510530 9.042968 8.741087 9.039040 8.734153 8.888172 6.478589 3.095778 3.185180 3.155174 3.838383 2.624793 0.000000 5.567192 4.098264 8.122724 6.015252 6.538889 4.162620 2.203971 2.762442 8.952564 8.729084 3.522748 1.106249 3.461238 9.055429 10.394262 4.654755 6.778595 9.137703 8.535381 9.348634 8.756952 9.168078 5.304802 2.524741 2.446294 3.826452 4.383456 3.835147 1.792363 0.000000 6.372036 4.678552 8.559558 6.515746 7.145532 4.948776 2.191774 3.523197 9.303996 8.807040 2.819788 1.105384 4.211024 9.615744 10.707731 5.277679 7.295021 9.160041 8.387382 9.116670 8.336294 8.714623 6.027726 2.473302 3.691280 2.619983 3.832601 3.185409 1.781965 1.784657 0.000000 6.903461 2.703085 7.005302 4.720508 6.427579 4.466833 3.563376 2.189594 7.265562 7.148417 4.168889 4.127821 1.104595 6.712348 8.807518 3.849793 5.928299 7.074096 7.627797 7.480432 8.004414 7.939845 5.708174 4.322187 2.496026 5.232377 4.304928 3.950679 3.920614 4.212061 5.202789 0.000000 7.479547 2.735677 7.235791 4.901573 6.842556 4.886215 2.925333 2.205563 7.362136 6.867161 2.870353 3.650686 1.106486 7.048327 8.909751 4.098170 6.214204 6.640586 7.151533 6.712293 7.217042 7.006529 6.177863 3.876939 3.108305 3.927132 3.009684 2.384181 3.313164 4.198945 4.551143 1.791606 0.000000 7.222647 3.418356 8.092553 5.729715 7.217383 4.946464 2.851006 2.188253 8.477810 8.178105 3.461332 2.831480 1.102620 8.154662 10.030588 4.618974 6.902525 8.147926 8.394347 8.332847 8.571905 8.546143 6.283953 3.843310 2.540871 4.353754 4.037246 3.054583 2.305374 3.056257 3.868683 1.784284 1.783769 0.000000 6.797671 5.586529 2.664003 3.647053 4.349418 5.618629 8.000804 6.973259 2.181480 3.530257 8.334773 9.367315 7.541914 1.104199 2.784806 4.834018 3.354163 4.052986 4.706235 5.462494 5.962363 6.285599 5.299753 7.721691 7.074088 9.128768 7.533330 8.856432 9.871908 9.377734 10.094258 7.085347 7.655331 8.588482 0.000000 8.049176 5.870869 3.445979 4.137490 5.474338 6.474829 8.260358 7.312484 2.205341 2.897311 8.271986 9.717485 7.689063 1.103951 2.759442 5.406327 4.211896 2.832869 4.293406 4.191527 5.290304 5.256926 6.378828 8.109724 7.665729 9.059722 7.344324 8.679066 10.112954 9.918283 10.421122 7.297859 7.545304 8.783213 1.783220 0.000000 6.644980 4.158444 2.796346 2.575915 4.257936 4.822355 6.611810 5.578009 2.194980 2.825268 6.792875 8.022776 6.013216 1.101798 3.502667 3.717331 2.977542 3.016867 4.056569 4.307292 5.089394 5.199953 4.914487 6.491734 5.879330 7.644618 5.968484 7.218213 8.427450 8.168110 8.775400 5.626261 5.994179 7.096022 1.793425 1.799171 0.000000 7.313815 7.139201 2.692389 4.847517 4.757805 6.734111 9.265489 8.569858 2.206936 3.492979 9.466241 10.693383 9.398268 2.756387 1.106777 6.150706 4.016827 4.402380 4.226860 5.660615 5.524121 6.141170 6.039413 8.755069 8.707766 10.044111 8.570459 10.160257 11.352018 10.762219 11.224895 9.146187 9.446859 10.447583 2.547691 3.045356 3.787782 0.000000 7.298442 7.048076 2.681747 4.792304 4.740508 6.672176 8.877680 8.466285 2.208470 2.754222 8.878993 10.345747 9.405913 3.508819 1.105062 6.078029 3.985494 3.846913 2.962304 4.811020 4.136718 4.937912 6.004254 8.292807 8.739632 9.296372 7.927524 9.643254 11.051054 10.546594 10.728316 9.359949 9.342784 10.443940 3.785446 3.796403 4.366926 1.802099 0.000000 8.391356 7.266386 3.399042 5.137021 5.714634 7.360279 9.362833 8.744936 2.190684 2.749513 9.274497 10.873016 9.428496 2.798474 1.102381 6.511478 4.670037 3.245702 3.617569 4.355877 4.640489 4.955045 6.907039 8.964360 9.098735 9.832170 8.268885 9.877661 11.439446 11.115494 11.379152 9.243929 9.266616 10.516020 3.187050 2.568518 3.793701 1.789963 1.783188 0.000000 5.939756 1.022196 4.740941 2.449186 4.640103 3.263009 3.132533 2.177753 4.889506 4.515642 3.260146 4.521809 2.600586 4.715206 6.441395 2.026211 3.799436 4.548611 4.888920 4.947934 5.260786 5.294579 4.307102 3.418808 2.962571 4.267459 2.692097 3.573027 4.790619 4.896381 5.316193 2.757528 2.505522 3.674796 5.351395 5.344401 3.729631 6.972376 6.868480 6.876558 0.000000 4.935878 5.545834 1.022517 3.253367 2.394472 4.593860 7.371443 6.846237 2.175559 3.275854 7.773342 8.710104 7.946836 3.181619 2.481572 4.326729 2.015921 4.599752 3.485710 5.729782 4.877254 5.852040 3.722420 6.700125 6.862959 8.265715 7.016983 8.609789 9.494865 8.701733 9.160882 7.854720 8.154001 8.908555 3.092006 4.084066 3.666307 2.458748 2.514314 3.571859 5.680280 0.000000 8.555056 5.464888 4.117633 4.162154 6.032954 6.586936 7.560351 6.863890 2.810309 2.183161 7.186703 9.072808 7.141759 2.597893 3.623075 5.321179 4.641297 1.094497 3.433385 2.166114 3.912129 3.434646 6.761763 7.520361 7.500323 7.893230 6.154592 7.506838 9.382456 9.505346 9.678099 6.983997 6.717048 8.232293 3.665122 2.154836 2.631570 4.422150 4.285465 3.270362 4.711949 4.961521 0.000000 6.015518 5.346707 2.573331 3.507503 3.744464 5.042105 6.650626 6.609690 2.754234 2.177075 6.510620 8.100485 7.701825 4.221117 3.252592 4.479465 3.028552 3.428683 1.096324 3.910714 2.172661 3.439661 4.637266 6.002186 7.016381 6.760782 5.591048 7.373786 8.849686 8.436795 8.327952 7.945355 7.588388 8.653596 4.846495 4.808075 4.463509 4.091397 2.749245 3.898151 5.274927 2.900009 4.343577 0.000000 9.829349 6.234664 5.873996 5.528723 7.515193 7.687640 7.715202 7.411868 4.765770 3.449529 6.863269 9.183649 7.571980 4.989364 5.466824 6.405591 6.196986 2.175891 3.910674 1.096198 3.434895 2.178383 8.060002 7.787205 8.292245 7.364540 5.791970 7.049622 9.383832 9.866000 9.612218 7.701941 6.851583 8.560894 6.085420 4.630808 4.856581 6.463940 5.744156 5.049957 5.381679 6.717271 2.484875 5.006881 0.000000 7.727504 6.135007 4.924850 5.060632 5.847488 6.419176 6.826918 7.179776 4.740723 3.451309 6.150133 8.224881 8.104504 6.004567 5.236566 5.730841 5.109993 3.913808 2.174003 3.434616 1.096012 2.180309 6.389995 6.334618 7.860958 6.132165 5.187495 6.905773 8.851140 8.842791 8.250687 8.586510 7.708733 8.968455 6.870568 6.325127 6.055558 6.250952 4.717969 5.484390 5.884029 5.386120 5.008115 2.496245 4.344848 0.000000 9.496684 6.548647 6.196746 5.907268 7.459818 7.630229 7.369054 7.567196 5.496805 3.949967 6.338170 8.777921 8.047084 6.307685 6.105523 6.593259 6.396977 3.446609 3.443888 2.182324 2.183768 1.095787 7.923197 7.246196 8.467038 6.467853 5.296084 6.731681 9.123004 9.558194 8.922649 8.480548 7.357265 8.926835 7.363299 6.272997 6.219048 7.200392 5.930447 5.951047 5.939088 6.899483 4.338543 4.345512 2.515114 2.517007 0.000000 0.2742086 0.1595291 0.1199543 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= 277 277 277 277 277 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 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= 18145 NPrTT= 90654 LenC2= 15662 LenP2D= 48070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.03D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1394.19014306540 -1394.28979501105 -0.099651945651 -1394.65936834888 -0.369573337832 -1394.67544893387 -0.016080584993 -1394.70238855708 -0.026939623206 -1394.70605982903 -0.003671271951 -1394.70623936412 -0.000179535091 -1394.70625516528 -0.000015801161 -1394.70625927613 -0.000004110848 -1394.70628405359 -0.000024777462 -1394.70628459071 -0.000000537121 -1394.70628435274 0.000000237970 -1394.70628490860 -0.000000555862 -1394.70628493550 -0.000000026896 -1394.70628493643 -0.000000000929 -1394.70628493656 -0.000000000127 -1394.70628493663 -0.000000000070 -1394.70628494 17 1.389133074354e+03 -7.434068758167e+03 2.566455713618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16825993e-01 1.44882894e+00 6.93697467e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019592435 -0.029810049 -0.016671549 0.011552700 -0.011516749 -0.007234363 0.000557434 0.008047589 0.002661442 -0.000770360 -0.006281606 -0.003420726 -0.001518932 0.003515213 0.001821823 -0.002106907 0.007884060 0.004209090 -0.000919196 -0.008968162 -0.005798939 -0.006724686 -0.010601466 0.000348518 0.006857472 -0.010504349 -0.002842576 0.001760825 -0.007266185 0.005470695 -0.002676731 0.001664593 -0.001747277 0.002527614 -0.001865568 -0.004147255 0.006027002 -0.000098515 0.003144478 0.006570222 0.004692496 0.007964008 -0.005676242 0.000003334 0.000128706 -0.013995270 -0.010664026 -0.002649069 0.016576794 -0.003018714 -0.003178185 -0.001746323 0.001582518 0.006339231 -0.000836589 -0.004825563 -0.003849122 -0.001149896 0.007634553 0.005069749 0.000993475 -0.001121372 -0.009146114 0.000923955 0.009192660 -0.005274378 -0.028638722 0.040914265 0.023008611 0.003601336 0.003594132 0.007372610 -0.009036138 0.011183983 -0.001337105 0.001474540 0.001218890 -0.005201400 -0.007255507 0.000293749 0.000740856 0.003648603 0.004453629 0.004526547 0.003091998 0.004640249 0.004736050 0.001800577 -0.006008566 0.000988007 0.000930877 0.002502712 -0.005480877 -0.001745806 -0.003391251 0.002846464 -0.003813966 0.005482561 -0.000389676 0.003905933 0.000487795 0.000059703 -0.002466210 -0.006229700 -0.000762116 -0.006112879 0.003067397 0.002267395 0.000527200 0.000319515 -0.002272867 0.001186145 -0.006533056 0.004183380 0.001101061 -0.000250953 -0.006190011 -0.000841041 0.003380536 0.001705222 -0.004044186 -0.002265568 0.000469822 0.005042181 0.000430976 -0.000035818 0.000037143 -0.000235974 0.003455722 0.001109057 -0.004350225 -0.000737206 -0.000461171 0.004739037 0.002504612 0.000684482 -0.000004998 -0.004908730 0.000455696 0.004886173 -0.002747379 0.040914265 0.007482289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1394.71700098118 -1394.71701047758 -0.000009496405 -1394.71701039094 0.000000086644 -1394.71701051543 -0.000000124495 -1394.71701052333 -0.000000007896 -1394.71701052387 -0.000000000538 -1394.71701052398 -0.000000000110 -1394.71701052402 -0.000000000045 -1394.71701052 8 1.388752807554e+03 -7.415789216290e+03 2.557449501865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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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 H 1S 2S 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|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|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 0.74385 1.22399 0.97497 1.00964 1.09562 0.90639 1.79825 1.79081 1.79819 0.22755 0.22832 0.22805 0.86715 0.76990 0.86072 0.86358 0.74158 0.90018 1.15913 0.83113 0.82345 0.71992 0.97473 1.00795 1.13678 0.10424 0.19098 0.39676 1.15913 0.83110 0.81810 0.75462 0.95401 1.02233 1.14112 0.08355 0.22284 0.40808 1.15963 0.83039 0.87498 0.73409 0.95341 1.03622 0.97728 -0.00032 0.23143 0.31439 1.15970 0.83037 0.88170 0.73020 0.96208 1.03349 0.95164 -0.04592 0.23182 0.28217 1.15968 0.83038 0.88172 0.72001 1.12410 0.90462 0.92623 0.26989 -0.04439 0.23235 1.17435 0.81414 0.72574 0.55263 0.86163 0.88116 0.86259 0.01491 0.04662 0.09023 1.17440 0.81410 0.73377 0.57721 0.74057 0.94564 0.89021 0.00195 0.11217 0.02327 1.17443 0.81389 0.73363 0.53181 0.82366 0.83244 0.87698 0.00017 0.03761 0.01195 1.17443 0.81390 0.75683 0.41011 0.76994 0.89398 0.90846 0.18002 -0.19512 -0.22148 1.17425 0.81433 0.72317 0.70087 0.91477 0.87574 0.91469 0.23211 0.15228 0.23499 1.17426 0.81432 0.72411 0.70263 0.86618 0.91933 0.91842 0.13498 0.23599 0.23590 1.17421 0.81430 0.72076 0.72196 0.92750 0.90072 0.89044 0.25437 0.18419 0.18982 1.17423 0.81426 0.72347 0.71714 0.93962 0.92802 0.84721 0.22587 0.23475 0.13448 1.17425 0.81420 0.72424 0.71848 0.86528 0.91466 0.92807 0.15443 0.22378 0.23110 1.17441 0.81428 0.78649 0.22472 0.88135 0.85899 0.80211 0.12464 0.07998 0.17292 1.17441 0.81424 0.78473 0.23305 0.87985 0.85759 0.80378 -0.00817 0.19898 0.18916 1.17437 0.81403 0.74981 0.56372 0.77177 0.91350 0.93449 0.25624 0.02980 0.19871 1.17437 0.81402 0.75033 0.55348 0.76854 0.93644 0.91272 0.23954 0.15516 0.08515 1.17441 0.81412 0.75365 0.53449 0.75986 0.92984 0.91491 0.24414 0.11904 0.00093 1.17441 0.81412 0.75444 0.53252 0.75832 0.91328 0.93291 0.24462 -0.03719 0.15715 1.17442 0.81416 0.75449 0.53859 0.76210 0.93085 0.91080 0.23957 0.10350 0.01921 1.17441 0.81424 0.76983 0.51688 0.88322 0.83528 0.80451 0.21570 0.10415 0.18333 0.51470 0.23947 0.51326 0.23860 0.51043 0.27055 0.51088 0.26267 0.51151 0.27962 0.51148 0.28441 0.51056 0.26637 0.51032 0.27172 0.50939 0.25824 0.51082 0.27311 0.51044 0.25299 0.51024 0.26725 0.51233 0.28210 0.50708 0.22612 0.50995 0.27242 0.50998 0.25377 0.50968 0.24946 0.49057 0.18665 0.48979 0.17871 0.51824 0.25078 0.51552 0.23555 0.51653 0.26100 0.51633 0.25755 0.51600 0.25587 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 N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.028755 -0.345064 -0.394887 -0.111511 -0.017253 -0.004606 -0.024005 -0.013273 0.163428 0.508934 -0.737195 -0.726104 -0.778266 -0.739058 -0.748483 0.080106 0.072394 -0.406438 -0.389748 -0.245390 -0.244582 -0.247681 -0.301547 0.245837 0.248140 0.219014 0.226456 0.208876 0.204111 0.223071 0.217961 0.232370 0.216069 0.236566 0.222506 0.205572 0.266794 0.217628 0.236248 0.240855 0.322777 0.331499 0.230978 0.248927 0.222467 0.226124 0.228134 0.00000 -8.54709466e-01 1.54346762e+00 8.21490734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1725 3.9231 2.0880 4.9467 -135.9449 -151.2866 -139.8558 14.0304 1.3603 -2.7770 6.4175 -8.9241 2.5066 14.0304 1.3603 -2.7770 -68.1870 122.7540 -2.4167 -65.4133 19.4608 29.3644 -31.1225 33.4166 18.4620 -4.1979 -7685.8403 -3935.8666 -1247.6349 300.0728 38.9326 127.5052 -129.8230 83.7555 -93.1703 -1902.3399 -1452.8128 -843.0258 0.6987 45.0861 33.7060 0 -1394.7170105 5.838E-9 5.727E-6 4.7712745,-6.6348855,1.8636109,10.4312471,1.01137,-2.0646513 C01 [X(C17H24Cl1N5)] -0.8547095 1.5434676 0.8214907 @ -0.000000997 0.000007848 -0.000002795 0.000002204 0.000005406 0.000007427 -0.000007310 0.000001826 -0.000013338 -0.000007573 0.000012360 -0.000006587 0.000009558 0.000003809 -0.000015701 -0.000001201 -0.000000990 -0.000014116 0.000001761 0.000008283 0.000010394 -0.000007904 0.000003674 0.000003693 0.000012999 -0.000004061 -0.000014793 -0.000009489 0.000005578 0.000007394 0.000001922 -0.000002788 0.000002670 -0.000001200 0.000005928 -0.000004664 0.000000410 -0.000003319 0.000006546 -0.000009822 -0.000005301 -0.000004574 -0.000002863 0.000000441 -0.000008640 0.000017654 -0.000008949 0.000009647 -0.000003817 -0.000014934 0.000021074 0.000002919 -0.000011255 -0.000000138 0.000006399 0.000001653 -0.000008470 -0.000000761 -0.000002102 -0.000001794 0.000000524 -0.000001088 0.000001020 -0.000001714 0.000000876 0.000005449 0.000004398 -0.000001051 -0.000000483 0.000001230 0.000000834 -0.000002683 -0.000005828 -0.000001533 0.000004219 -0.000002464 0.000006905 0.000004644 0.000000984 0.000002503 0.000002583 -0.000001033 0.000000338 0.000004235 -0.000001330 -0.000000021 0.000002918 -0.000001778 0.000002691 0.000003815 0.000004057 0.000001775 0.000010449 -0.000001650 0.000000476 0.000001476 -0.000001412 -0.000003365 0.000007199 -0.000003387 -0.000000786 0.000003328 0.000002328 -0.000000106 -0.000003536 0.000002171 -0.000002681 -0.000003778 0.000001024 -0.000003115 -0.000000257 -0.000000891 -0.000000153 -0.000007279 0.000001543 -0.000001685 -0.000002006 -0.000000670 -0.000002832 -0.000003653 0.000000091 -0.000002483 -0.000003846 0.000004149 0.000000813 -0.000004785 -0.000002631 -0.000004846 0.000000796 -0.000000736 0.000003901 -0.000001431 -0.000001090 -0.000002855 0.000001870 0.000001299 0.000003511 0.000001994 -0.000000074 0.000000872 0.000004506 309.6683999999998 AuxInfo=1/0/N:11,12,13,14,15,22,20,21,18,19,7,8,10,23,16,17,9,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s9;s7;s7;s8;s9;s9;s2s4s6;s3s4s5;s10;s10;s18;s19;s20s21;s1s5s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000189363 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6683999999998 0 1 AuxInfo=1/0/N:11,12,13,14,15,22,20,21,18,19,7,8,10,23,16,17,9,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s9;s7;s7;s8;s9;s9;s2s4s6;s3s4s5;s10;s10;s18;s19;s20s21;s1s5s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1362.inp" -scrdir="/scratch/" chk=000189363-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 000189363 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000277 0.000061 0.069532 0.025081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.939734e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2074.8699286609 286 660 286 89 89 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 0 309.6683999999998 AuxInfo=1/0/N:11,12,13,14,15,22,20,21,18,19,7,8,10,23,16,17,9,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s9;s7;s7;s8;s9;s9;s2s4s6;s3s4s5;s10;s10;s18;s19;s20s21;s1s5s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051264 0.000000 5.018854 4.704406 0.000000 4.530035 2.336224 2.371545 0.000000 2.692889 4.107701 2.327823 2.445572 0.000000 2.692204 2.359597 4.113544 2.449312 2.424317 0.000000 5.485544 2.515041 6.658199 4.467928 5.546100 3.343611 0.000000 5.328551 1.482097 6.074339 3.741130 5.099663 2.860835 1.565502 0.000000 6.450400 5.156958 1.490326 2.956732 3.762807 5.187135 7.277383 6.624405 0.000000 6.983013 4.943410 2.499380 3.106583 4.416467 5.393249 6.814894 6.382197 1.548882 0.000000 6.659647 3.090469 6.979259 4.864535 6.294793 4.416352 1.545893 2.597726 7.350316 6.579183 0.000000 6.077920 3.869320 8.057580 5.888562 6.699466 4.369623 1.546357 2.564042 8.760981 8.352905 2.554144 0.000000 6.758544 2.451283 7.094846 4.730851 6.406881 4.281963 2.615077 1.541841 7.410862 7.115480 3.143972 3.174503 0.000000 6.949533 5.093726 2.482296 3.188459 4.391702 5.452409 7.483549 6.541461 1.551522 2.589217 7.638680 8.920563 7.072752 0.000000 7.351118 6.691756 2.428882 4.439610 4.697787 6.503926 8.741437 8.149064 1.556311 2.515438 8.787086 10.219551 8.966190 2.536065 0.000000 3.962711 1.363058 3.585263 1.376460 2.744682 1.387323 3.272582 2.520370 4.329102 4.369814 3.978328 4.600876 3.725791 4.470822 5.789868 0.000000 3.973093 3.551513 1.367421 1.361892 1.398607 2.748124 5.420307 4.830467 2.556766 3.145796 5.915118 6.765841 5.958291 3.156940 3.765783 2.310926 0.000000 8.114952 5.226983 3.763812 3.850038 5.615148 6.212744 7.117365 6.623409 2.591850 1.416323 6.668252 8.656638 7.073956 2.966267 3.441349 5.001454 4.264007 0.000000 6.726213 5.165189 2.905754 3.475574 4.368622 5.350542 6.593656 6.483275 2.567625 1.418702 6.269698 8.102873 7.401517 3.881779 3.234055 4.524643 3.365604 2.433978 0.000000 8.897202 5.691403 4.914023 4.725338 6.553104 6.892003 7.207007 6.946514 3.891466 2.461626 6.466878 8.718645 7.318502 4.371044 4.625140 5.675387 5.268745 1.413963 2.814504 0.000000 7.646166 5.631965 4.289170 4.422359 5.517592 6.121560 6.686977 6.810105 3.874218 2.463087 6.052686 8.165611 7.633694 5.037084 4.472427 5.256347 4.568211 2.817835 1.410855 2.438774 0.000000 8.693750 5.886989 5.133637 4.977385 6.519353 6.857562 7.001218 7.040679 4.401182 2.854182 6.158656 8.481254 7.598306 5.242476 5.055514 5.796133 5.403075 2.452162 2.449560 1.412560 1.414498 0.000000 1.825787 3.536243 3.514765 2.704454 1.339960 1.346283 4.585629 4.203460 4.838575 5.291604 5.566924 5.572536 5.603407 5.295087 5.936400 2.281641 2.286435 6.347720 5.179320 7.156631 6.138933 7.072059 0.000000 4.589886 2.652941 6.086643 4.102800 4.775885 2.702951 1.108319 2.141498 6.868244 6.472220 2.166794 2.155585 3.513093 7.253934 8.256191 2.924479 4.832402 6.981121 6.107130 7.142126 6.286411 6.815721 3.789763 0.000000 4.696547 2.085578 6.197688 3.990157 4.893924 2.532412 2.160280 1.106520 6.928981 6.908146 3.516064 2.712043 2.175109 6.807418 8.413851 2.663712 4.880991 7.295782 7.028213 7.763802 7.509461 7.870018 3.832557 2.429839 0.000000 6.957101 4.045303 7.538809 5.592483 6.772072 5.002376 2.189439 3.548483 7.964518 7.109090 1.105532 2.806444 4.181488 8.417179 9.325251 4.739669 6.505414 7.262988 6.593328 6.935870 6.228492 6.414138 6.036073 2.489567 4.333969 0.000000 6.607399 2.754877 6.180187 4.166484 5.808006 4.249525 2.207831 2.832176 6.420760 5.549665 1.106022 3.525461 3.436055 6.762718 7.834573 3.544784 5.241700 5.594968 5.255318 5.365448 5.008225 5.069604 5.294451 2.536953 3.830273 1.782646 0.000000 7.586456 3.586781 7.759416 5.560494 7.195083 5.241649 2.209170 2.930186 8.001637 7.197844 1.106720 2.818982 2.899680 8.133170 9.471685 4.697669 6.722590 7.094549 7.018069 6.817252 6.736021 6.634176 6.466117 3.103426 3.900909 1.781476 1.794245 0.000000 7.072700 4.303603 8.776150 6.508010 7.569093 5.209382 2.210826 2.909992 9.356686 8.896594 2.812501 1.106394 2.946344 9.389836 10.857075 5.258640 7.510530 9.042968 8.741087 9.039039 8.734153 8.888171 6.478589 3.095778 3.185180 3.155174 3.838382 2.624792 0.000000 5.567193 4.098264 8.122724 6.015252 6.538890 4.162621 2.203971 2.762442 8.952565 8.729084 3.522747 1.106248 3.461238 9.055429 10.394262 4.654756 6.778595 9.137704 8.535381 9.348633 8.756952 9.168078 5.304802 2.524742 2.446294 3.826452 4.383456 3.835146 1.792363 0.000000 6.372036 4.678552 8.559557 6.515745 7.145533 4.948777 2.191774 3.523197 9.303996 8.807040 2.819788 1.105385 4.211024 9.615744 10.707731 5.277679 7.295020 9.160042 8.387382 9.116669 8.336294 8.714623 6.027726 2.473303 3.691280 2.619983 3.832601 3.185410 1.781965 1.784657 0.000000 6.903461 2.703085 7.005301 4.720507 6.427579 4.466833 3.563377 2.189594 7.265563 7.148416 4.168889 4.127821 1.104596 6.712348 8.807518 3.849794 5.928299 7.074097 7.627797 7.480432 8.004414 7.939845 5.708174 4.322186 2.496025 5.232377 4.304927 3.950679 3.920614 4.212061 5.202789 0.000000 7.479548 2.735678 7.235791 4.901573 6.842556 4.886216 2.925333 2.205563 7.362137 6.867161 2.870353 3.650686 1.106486 7.048327 8.909751 4.098171 6.214205 6.640587 7.151533 6.712293 7.217043 7.006529 6.177863 3.876939 3.108305 3.927132 3.009684 2.384181 3.313163 4.198945 4.551143 1.791606 0.000000 7.222647 3.418355 8.092553 5.729714 7.217383 4.946465 2.851006 2.188253 8.477811 8.178105 3.461332 2.831480 1.102620 8.154662 10.030588 4.618974 6.902525 8.147926 8.394348 8.332847 8.571905 8.546143 6.283953 3.843310 2.540870 4.353755 4.037246 3.054584 2.305374 3.056257 3.868683 1.784284 1.783769 0.000000 6.797671 5.586529 2.664003 3.647053 4.349418 5.618628 8.000804 6.973259 2.181481 3.530257 8.334773 9.367315 7.541914 1.104199 2.784806 4.834018 3.354163 4.052986 4.706235 5.462494 5.962363 6.285599 5.299753 7.721691 7.074088 9.128768 7.533330 8.856432 9.871908 9.377734 10.094258 7.085347 7.655331 8.588481 0.000000 8.049177 5.870869 3.445979 4.137490 5.474338 6.474829 8.260358 7.312485 2.205342 2.897312 8.271986 9.717485 7.689063 1.103952 2.759442 5.406327 4.211897 2.832869 4.293406 4.191527 5.290304 5.256926 6.378828 8.109724 7.665728 9.059721 7.344324 8.679066 10.112953 9.918283 10.421122 7.297859 7.545305 8.783213 1.783220 0.000000 6.644980 4.158443 2.796345 2.575915 4.257936 4.822355 6.611810 5.578010 2.194981 2.825267 6.792875 8.022776 6.013216 1.101799 3.502667 3.717330 2.977542 3.016866 4.056568 4.307291 5.089394 5.199952 4.914486 6.491734 5.879330 7.644617 5.968483 7.218213 8.427449 8.168110 8.775399 5.626261 5.994179 7.096021 1.793425 1.799171 0.000000 7.313815 7.139201 2.692389 4.847517 4.757805 6.734110 9.265489 8.569858 2.206935 3.492979 9.466241 10.693383 9.398268 2.756386 1.106776 6.150706 4.016827 4.402380 4.226860 5.660615 5.524120 6.141170 6.039413 8.755069 8.707766 10.044111 8.570458 10.160257 11.352017 10.762220 11.224894 9.146187 9.446859 10.447583 2.547691 3.045356 3.787782 0.000000 7.298442 7.048077 2.681747 4.792305 4.740507 6.672176 8.877680 8.466285 2.208469 2.754222 8.878993 10.345747 9.405913 3.508819 1.105062 6.078029 3.985494 3.846913 2.962304 4.811020 4.136717 4.937912 6.004253 8.292807 8.739632 9.296372 7.927524 9.643254 11.051054 10.546595 10.728316 9.359949 9.342785 10.443940 3.785447 3.796403 4.366926 1.802100 0.000000 8.391355 7.266386 3.399043 5.137021 5.714633 7.360279 9.362833 8.744937 2.190684 2.749513 9.274497 10.873016 9.428496 2.798474 1.102381 6.511477 4.670037 3.245701 3.617568 4.355876 4.640488 4.955045 6.907039 8.964359 9.098735 9.832169 8.268885 9.877661 11.439445 11.115494 11.379152 9.243929 9.266617 10.516020 3.187051 2.568518 3.793701 1.789963 1.783188 0.000000 5.939757 1.022197 4.740940 2.449186 4.640103 3.263010 3.132533 2.177754 4.889506 4.515642 3.260146 4.521809 2.600586 4.715206 6.441394 2.026212 3.799436 4.548611 4.888920 4.947934 5.260786 5.294579 4.307102 3.418808 2.962571 4.267459 2.692096 3.573027 4.790618 4.896382 5.316194 2.757528 2.505522 3.674797 5.351395 5.344401 3.729631 6.972376 6.868480 6.876557 0.000000 4.935878 5.545834 1.022517 3.253367 2.394472 4.593859 7.371443 6.846237 2.175559 3.275854 7.773342 8.710104 7.946836 3.181619 2.481572 4.326729 2.015921 4.599752 3.485710 5.729781 4.877254 5.852040 3.722420 6.700125 6.862959 8.265715 7.016983 8.609789 9.494865 8.701733 9.160881 7.854720 8.154001 8.908555 3.092007 4.084066 3.666307 2.458748 2.514314 3.571859 5.680280 0.000000 8.555056 5.464889 4.117633 4.162155 6.032954 6.586937 7.560351 6.863891 2.810309 2.183161 7.186703 9.072809 7.141759 2.597894 3.623075 5.321180 4.641297 1.094497 3.433385 2.166114 3.912128 3.434646 6.761763 7.520361 7.500324 7.893229 6.154592 7.506838 9.382456 9.505347 9.678100 6.983997 6.717049 8.232294 3.665122 2.154837 2.631570 4.422150 4.285465 3.270361 4.711949 4.961521 0.000000 6.015518 5.346707 2.573331 3.507503 3.744464 5.042106 6.650626 6.609690 2.754233 2.177074 6.510620 8.100485 7.701825 4.221116 3.252592 4.479464 3.028552 3.428683 1.096324 3.910713 2.172660 3.439660 4.637266 6.002186 7.016380 6.760781 5.591047 7.373786 8.849686 8.436795 8.327952 7.945355 7.588388 8.653596 4.846495 4.808075 4.463508 4.091397 2.749245 3.898150 5.274927 2.900009 4.343576 0.000000 9.829349 6.234665 5.873996 5.528723 7.515193 7.687640 7.715203 7.411869 4.765770 3.449530 6.863270 9.183649 7.571981 4.989364 5.466825 6.405592 6.196986 2.175891 3.910674 1.096199 3.434896 2.178384 8.060002 7.787205 8.292245 7.364539 5.791970 7.049622 9.383832 9.866001 9.612219 7.701942 6.851584 8.560895 6.085420 4.630808 4.856581 6.463940 5.744156 5.049957 5.381679 6.717271 2.484875 5.006881 0.000000 7.727504 6.135008 4.924849 5.060633 5.847489 6.419176 6.826918 7.179776 4.740722 3.451309 6.150134 8.224882 8.104504 6.004566 5.236566 5.730840 5.109993 3.913808 2.174003 3.434616 1.096012 2.180308 6.389995 6.334618 7.860958 6.132165 5.187495 6.905774 8.851139 8.842792 8.250687 8.586510 7.708734 8.968455 6.870568 6.325127 6.055557 6.250952 4.717968 5.484390 5.884029 5.386120 5.008114 2.496245 4.344848 0.000000 9.496684 6.548647 6.196746 5.907268 7.459818 7.630229 7.369053 7.567197 5.496805 3.949967 6.338170 8.777921 8.047083 6.307685 6.105523 6.593259 6.396977 3.446609 3.443888 2.182324 2.183768 1.095787 7.923196 7.246195 8.467038 6.467853 5.296083 6.731681 9.123004 9.558193 8.922648 8.480548 7.357265 8.926835 7.363299 6.272997 6.219047 7.200392 5.930447 5.951047 5.939087 6.899483 4.338542 4.345512 2.515114 2.517007 0.000000 C17H24ClN5 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 0 309.6683999999998 AuxInfo=1/0/N:11,12,13,14,15,22,20,21,18,19,7,8,10,23,16,17,9,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s9;s7;s7;s8;s9;s9;s2s4s6;s3s4s5;s10;s10;s18;s19;s20s21;s1s5s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s2;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2742086 0.1595291 0.1199543 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= 18145 NPrTT= 90654 LenC2= 15662 LenP2D= 48070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.03D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1394.22437343218 -1394.30417491147 -0.079801479289 -1394.66583519443 -0.361660282958 -1394.68584293751 -0.020007743086 -1394.71279718995 -0.026954252436 -1394.71663913489 -0.003841944946 -1394.71685615410 -0.000217019206 -1394.71688676411 -0.000030610011 -1394.71689914406 -0.000012379946 -1394.71700462112 -0.000105477060 -1394.71700912794 -0.000004506820 -1394.71700832954 0.000000798396 -1394.71700929953 -0.000000969991 -1394.71700932776 -0.000000028233 -1394.71700932857 -0.000000000810 -1394.71700932882 -0.000000000248 -1394.71700932882 -0.000000000002 -1394.71700933 17 1.388752937773e+03 -7.415789572863e+03 2.557449697100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 402652424 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= 760000000 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= 1.75D-14 1.00D-09 XBig12= 4.27D+02 8.51D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.46D+02 2.69D+00. 141 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.01D-01 1.53D-01. 141 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.52D-04 2.56D-03. 78 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.75D-08 1.71D-05. 9 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.01D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.22D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 654 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.797 -0.991 254.701 12.793 -10.338 187.329 401.952 3.928 472.888 29.676 -48.039 343.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8051.700S 2017-10-17T17:50:04.000+02:00 -100.69106 -14.03106 -14.02944 -14.00375 -14.00270 -13.99970 -10.01629 -10.01448 -10.01402 -9.96928 -9.94133 -9.91736 -9.90758 -9.90674 -9.90624 -9.90513 -9.90337 -9.90231 -9.90005 -9.89469 -9.88896 -9.88082 -9.88077 -9.17014 -6.99595 -6.98272 -6.98128 -0.95755 -0.89356 -0.87068 -0.82221 -0.80823 -0.77656 -0.75035 -0.72940 -0.72629 -0.67515 -0.67188 -0.66715 -0.63391 -0.61370 -0.60742 -0.59873 -0.58078 -0.56329 -0.54423 -0.53107 -0.51672 -0.50365 -0.48328 -0.46832 -0.45714 -0.43351 -0.42501 -0.42298 -0.41502 -0.41014 -0.39975 -0.39576 -0.38992 -0.38560 -0.37464 -0.36634 -0.36002 -0.35680 -0.34964 -0.34843 -0.34658 -0.33490 -0.33352 -0.32884 -0.32718 -0.32440 -0.32056 -0.31527 -0.30681 -0.29739 -0.29541 -0.29162 -0.28443 -0.27763 -0.25949 -0.24937 -0.22716 -0.22634 -0.21882 -0.21406 -0.21008 -0.20613 -0.05734 -0.04436 -0.03874 -0.03739 -0.00453 0.05823 0.06453 0.07082 0.07800 0.08866 0.09150 0.09586 0.10322 0.10887 0.11037 0.11642 0.11858 0.11985 0.12176 0.12727 0.13019 0.13522 0.14034 0.14339 0.15632 0.15797 0.16021 0.16448 0.16511 0.16783 0.17240 0.17690 0.18121 0.18479 0.18776 0.19590 0.19790 0.20114 0.20720 0.21352 0.21549 0.22173 0.22472 0.23039 0.24055 0.24741 0.24896 0.25305 0.25927 0.26268 0.26508 0.27156 0.27657 0.28560 0.29376 0.29948 0.30748 0.30811 0.31374 0.32083 0.32904 0.33278 0.33516 0.34016 0.34449 0.34830 0.35384 0.35811 0.36826 0.36908 0.37266 0.37466 0.38407 0.38855 0.39603 0.39779 0.40239 0.41043 0.41500 0.41896 0.42415 0.42715 0.42961 0.43977 0.44932 0.46291 0.46604 0.47537 0.47849 0.48341 0.49130 0.49758 0.51122 0.52879 0.53695 0.54037 0.55133 0.56251 0.57476 0.58865 0.59263 0.60980 0.61979 0.62496 0.63380 0.64700 0.65479 0.66346 0.67872 0.69281 0.70805 0.71661 0.72724 0.73225 0.74747 0.74869 0.76103 0.77234 0.80145 0.80820 0.83248 0.83929 0.84770 0.86833 0.88576 0.89434 0.90786 0.92564 0.94039 0.94709 0.95162 0.95774 0.98085 0.99580 1.00830 1.02695 1.03682 1.04486 1.04744 1.06461 1.06904 1.09034 1.09203 1.10363 1.11464 1.11779 1.12348 1.12752 1.13888 1.13956 1.15973 1.17546 1.18486 1.19199 1.19761 1.21332 1.24771 1.26174 1.29287 1.30026 1.32288 1.34942 1.36022 1.36554 1.39631 1.42660 1.48764 1.51017 1.54590 1.60309 5.88870 5.91078 5.91991 8.85532 22.32682 22.41231 22.44532 22.45913 22.49316 22.54140 22.55936 22.59313 22.60050 22.63010 22.64419 22.64905 22.65207 22.68417 22.68696 22.69487 22.78245 31.48083 31.49930 31.51949 31.54989 31.59258 217.76108 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 N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.028727 -0.345005 -0.394869 -0.111703 -0.017278 -0.004706 -0.023664 -0.013687 0.163376 0.508903 -0.737226 -0.726227 -0.778289 -0.739036 -0.748380 0.080346 0.072457 -0.406381 -0.389755 -0.245441 -0.244567 -0.247689 -0.301508 0.245785 0.248231 0.219007 0.226450 0.208877 0.204126 0.223070 0.217975 0.232398 0.216111 0.236594 0.222492 0.205554 0.266779 0.217595 0.236239 0.240850 0.322797 0.331494 0.230964 0.248950 0.222484 0.226102 0.228131 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 Cl N N N N N C C C C C C C C C C C C C C C C C -0.028727 -0.022208 -0.063375 -0.111703 -0.017278 -0.004706 0.222121 0.234544 0.163376 0.508903 -0.082891 -0.081055 -0.093187 -0.044212 -0.053696 0.080346 0.072457 -0.175418 -0.140805 -0.022957 -0.018464 -0.019557 -0.301508 0.00000 9.64795814e-01 -1.54099140e+00 6.94224934e-01 2.52796934e+02 -9.90649280e-01 2.54701289e+02 1.27933987e+01 -1.03377452e+01 1.87329281e+02 -9.0593 -1.6272 -0.0015 -0.0009 0.0007 4.1749 17.8960 26.5268 32.4798 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 17.3315 25.9302 32.3500 43.8120 47.1505 52.9873 82.2301 107.0495 126.7340 153.1939 163.0678 178.6336 200.4512 211.3895 213.7148 233.3748 236.6065 254.1789 261.8335 271.4657 276.4024 286.0408 295.5706 315.1636 341.1324 348.2055 368.6904 396.4002 403.4838 412.4958 426.2648 512.7346 539.0282 543.2955 553.9616 567.3803 582.2282 584.1723 616.8809 623.7903 643.5778 698.7724 702.9394 706.8225 725.9309 759.5225 772.1584 787.7747 852.0555 854.5409 880.5152 885.0000 910.3261 913.8414 919.6588 922.5046 931.9871 959.1918 974.4594 978.9042 990.3217 995.2962 1009.2101 1020.8667 1022.6515 1026.1404 1042.9868 1082.7962 1106.8886 1132.3072 1141.4165 1153.2713 1171.6137 1172.2548 1190.9572 1193.4958 1204.7152 1222.3628 1242.2820 1257.8182 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