Gaussian 09 GINC-KIMIK2024 CBGUSER 000211012 EM64L-G09RevD.01 20-Nov-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 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44OO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17289.inp" -scrdir="/scratch/" chk=000211012.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 000211012 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 5 6 13 16 19 20 13 37 38 7 9 13 8 11 12 8 14 15 10 21 22 16 23 24 25 26 27 28 29 30 17 31 18 32 33 34 18 35 36 39 40 41 42 43 44 1.4489 1.4851 1.2159 1.5021 1.4952 1.493 1.3981 1.009 1.0029 1.5157 1.5313 1.5536 1.5201 1.5219 1.5189 1.4133 1.3854 1.3853 1.5317 1.1038 1.117 1.5372 1.1134 1.1062 1.0942 1.0983 1.0974 1.0921 1.1089 1.0957 1.4069 1.0869 1.4071 1.0873 1.112 1.1125 1.3954 1.0889 1.0892 1.1012 1.0994 1.102 1.101 1.099 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 16 16 19 13 13 37 1 1 1 7 7 9 1 1 1 8 8 11 5 5 8 6 6 7 5 5 5 10 10 21 9 9 9 16 16 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 4 7 7 17 8 8 18 3 3 3 10 10 33 14 14 18 15 15 17 3 3 3 39 39 40 3 3 3 42 42 43 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 19 20 20 37 38 38 7 9 13 9 13 13 8 11 12 11 12 12 8 14 14 7 15 15 10 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 17 31 31 18 32 32 10 33 34 33 34 34 18 35 35 17 36 36 39 40 41 40 41 41 42 43 44 43 44 44 111.2487 109.7831 111.5338 110.028 119.0771 123.347 116.2109 105.2015 106.2994 106.2217 114.3161 108.7875 115.1806 103.6434 104.7956 106.7315 113.4025 112.864 114.2173 109.0357 129.8201 121.1433 109.7635 129.5532 120.6832 112.0423 111.1337 108.2786 111.4906 108.5265 105.0421 112.3411 108.5651 110.8904 110.4114 108.9785 105.4316 111.625 110.4824 111.3173 108.1214 108.3708 106.7401 112.5132 109.8883 111.6396 108.225 108.639 105.6515 119.0959 124.4239 116.3683 118.1827 121.3406 120.4762 118.3699 121.0847 120.5453 111.7314 112.7863 107.2291 108.9744 109.2792 106.656 120.7701 119.3382 119.8916 120.8504 119.3163 119.8332 109.117 115.0404 108.8279 108.5001 106.8918 108.1612 109.0284 114.9978 108.8234 108.454 106.977 108.2692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 37 37 38 38 1 1 9 9 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 9 9 1 1 11 11 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 5 5 14 14 5 5 8 8 6 6 7 7 5 5 5 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 7 7 31 31 8 8 32 32 14 14 35 35 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 6 6 6 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 9 13 8 11 12 10 33 34 10 33 34 39 40 41 39 40 41 42 43 44 42 43 44 2 5 2 5 8 14 8 14 8 14 10 21 22 10 21 22 10 21 22 2 4 2 4 2 4 7 15 7 15 7 15 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 15 6 15 17 31 17 31 18 32 18 32 16 23 24 16 23 24 16 23 24 3 33 34 3 33 34 3 33 34 18 35 18 35 17 36 17 36 15 36 15 36 10.5752 132.1777 -104.6786 -10.3532 -129.4869 109.0182 -173.4462 63.3863 -53.7279 64.3319 -58.8357 -175.9498 60.9731 -61.2075 177.2746 -175.9137 61.9057 -59.6122 -177.9801 59.9973 -61.6283 59.939 -62.0835 176.2909 -5.2899 178.3841 -171.4327 12.2413 -6.491 173.8707 -122.7177 57.6439 106.9754 -72.663 57.043 -177.4895 -62.6104 172.6322 -61.9003 52.9788 -60.2855 65.182 -179.9389 28.445 -155.4473 -84.3496 91.7582 145.8173 -38.075 5.9922 -174.0962 119.0333 -61.055 -109.0863 70.8253 -173.2219 -52.8746 65.5378 74.4352 -165.2175 -46.8051 -56.7799 63.5674 -178.0201 -167.2794 -46.6177 70.2655 -54.0714 66.5903 -176.5265 77.4052 -161.9331 -45.05 0.1891 -179.7317 179.8645 -0.0562 179.8016 0.0683 0.201 -179.5323 179.9939 -0.0859 -0.1028 179.8174 -173.5933 -51.1959 64.1848 61.1353 -176.4674 -61.0866 -54.0853 68.312 -176.3072 57.5114 -177.1838 -60.9926 -63.8351 61.4698 177.661 -179.1891 -53.8843 62.307 -0.1897 179.9514 179.546 -0.3129 0.1135 -179.9893 -179.8071 0.0901 0.0337 -179.863 179.8917 -0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12859 LenP2D= 40945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.31D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00278 0.00315 0.00349 0.00409 0.00435 0.00471 0.00485 0.00703 0.00937 0.01129 0.01457 0.01537 0.01578 0.01766 0.02000 0.02043 0.02080 0.02083 0.02143 0.02168 0.02185 0.03452 0.03641 0.04027 0.04385 0.04465 0.04785 0.05041 0.05166 0.05328 0.05565 0.05695 0.05730 0.05820 0.06243 0.06818 0.06873 0.07151 0.07294 0.08133 0.08260 0.08606 0.09311 0.09517 0.11628 0.12207 0.12305 0.12915 0.13298 0.14498 0.15163 0.15610 0.15817 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16010 0.16025 0.16087 0.16146 0.16270 0.17901 0.18006 0.19958 0.21315 0.21950 0.22018 0.22174 0.22600 0.23177 0.24575 0.25461 0.26048 0.27830 0.28497 0.28667 0.29431 0.30002 0.30191 0.30560 0.30862 0.31774 0.32104 0.32303 0.32391 0.32598 0.32727 0.32895 0.33059 0.33192 0.33206 0.33291 0.33476 0.33504 0.33563 0.33610 0.33658 0.33791 0.33905 0.34048 0.34299 0.34407 0.34599 0.34920 0.34991 0.35150 0.35275 0.36505 0.41035 0.41629 0.44057 0.45077 0.45944 0.46376 0.46930 0.47283 0.49226 0.88423 RFO step: Lambda=-4.72098404D-08. 1 2 0.00070392 0.00000022 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.79930 2.85949 2.38430 2.80356 2.79014 2.79301 2.62028 1.92792 1.92233 2.88903 2.92928 2.96764 2.87882 2.91276 2.91600 2.66809 2.66096 2.66103 2.91867 2.10064 2.08773 2.91858 2.08710 2.09432 2.08947 2.08646 2.08543 2.09087 2.08207 2.08701 2.67528 2.07119 2.67578 2.07133 2.12170 2.09570 2.67659 2.07054 2.07068 2.08837 2.11792 2.08799 2.08775 2.11726 2.08481 1.94336 1.95090 1.97666 1.95321 2.05660 2.14195 2.08259 1.81664 1.86699 1.89671 1.97968 1.88883 2.00401 1.79566 1.85813 1.89590 1.97586 1.96955 1.95628 1.91597 2.25498 2.11217 1.93578 2.24590 2.10150 1.98445 1.93214 1.87500 1.93620 1.88748 1.84127 1.96070 1.89030 1.94138 1.92889 1.88630 1.85354 1.93025 1.91244 1.93452 1.88972 1.89876 1.89726 1.93078 1.91348 1.91618 1.91588 1.89516 1.89184 2.11969 2.14065 2.02104 2.07234 2.11288 2.09796 2.07681 2.10804 2.09833 1.97986 1.94356 1.87015 1.89503 1.90806 1.86335 2.10112 2.09195 2.09010 2.10240 2.09198 2.08880 1.91556 1.98011 1.91470 1.88314 1.88556 1.88214 1.90716 1.97170 1.92720 1.88550 1.88152 1.88821 0.17531 2.27565 -1.83457 -0.16896 -2.25084 1.92246 -2.95275 1.18640 -0.84532 1.10477 -1.03927 -3.07099 0.99285 -1.11509 3.06204 -3.05213 1.12311 -0.98294 -3.14022 1.04354 -1.07356 0.91850 -1.18093 2.98516 0.00626 -3.07237 -3.06594 0.13861 -0.11165 3.04158 -2.13437 1.01887 1.90378 -1.22617 1.01140 -3.07847 -1.07641 3.00415 -1.08572 0.91635 -1.09455 1.09877 3.10083 0.56136 -2.64402 -1.40109 1.67671 2.65089 -0.55450 0.09470 -3.04449 2.09276 -1.04643 -1.94502 1.19898 -3.10145 -1.01957 1.07431 1.22149 -2.97982 -0.88593 -1.03074 1.05114 -3.13816 -3.05848 -0.94313 1.13338 -1.07906 1.03629 3.11280 1.17645 -2.99138 -0.91487 0.00911 -3.13466 3.14018 -0.00359 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0.00019 -0.00013 0.00008 -0.00002 -0.00011 0.00002 0.00005 -0.00003 -0.00005 0.00009 -0.00009 0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00003 -0.00015 0.00001 -0.00001 0.00005 0.00005 0.00007 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00004 -0.00009 0.00004 0.00008 0.00005 -0.00001 -0.00004 0.00002 0.00002 0.00007 -0.00005 -0.00035 -0.00031 -0.00047 0.00042 0.00043 0.00049 -0.00052 -0.00049 -0.00057 -0.00013 -0.00009 -0.00017 0.00015 0.00015 0.00018 -0.00031 -0.00031 -0.00029 -0.00004 -0.00002 0.00005 0.00039 0.00040 0.00048 -0.00026 -0.00019 0.00040 0.00047 0.00014 0.00006 0.00030 0.00021 0.00022 0.00014 0.00032 0.00029 0.00018 0.00031 0.00028 0.00017 0.00046 0.00043 0.00032 -0.00020 -0.00027 -0.00031 -0.00037 -0.00047 -0.00053 -0.00032 -0.00017 -0.00025 -0.00010 -0.00035 -0.00020 -0.00057 -0.00052 -0.00046 -0.00063 -0.00058 -0.00052 -0.00059 -0.00054 -0.00048 -0.00037 -0.00032 -0.00034 -0.00030 -0.00024 -0.00027 -0.00039 -0.00034 -0.00036 0.00012 -0.00002 0.00019 0.00006 0.00005 0.00012 -0.00004 0.00003 -0.00022 -0.00014 -0.00005 0.00003 -0.00069 -0.00063 -0.00074 -0.00072 -0.00066 -0.00077 -0.00067 -0.00060 -0.00071 -0.00006 -0.00012 0.00002 -0.00010 -0.00016 -0.00002 -0.00011 -0.00016 -0.00003 0.00002 -0.00001 -0.00005 -0.00008 0.00004 0.00007 -0.00005 -0.00001 -0.00002 -0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00007 0.00006 0.00008 0.00007 -0.00002 -0.00002 -0.00002 -0.00006 0.00006 0.00012 -0.00003 0.00005 0.00006 -0.00006 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00018 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00004 -0.00004 0.00004 0.00001 -0.00003 -0.00008 -0.00023 -0.00006 0.00001 -0.00012 0.00008 0.00005 -0.00021 0.00005 0.00012 0.00006 -0.00006 0.00004 0.00004 0.00001 -0.00005 0.00005 -0.00008 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00020 0.00015 -0.00003 -0.00003 0.00028 -0.00015 0.00012 -0.00002 -0.00020 0.00007 0.00004 -0.00003 -0.00011 0.00005 -0.00007 0.00002 0.00001 0.00011 -0.00008 -0.00001 -0.00004 0.00006 -0.00002 0.00009 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00003 -0.00014 -0.00008 0.00004 0.00003 0.00010 0.00007 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00004 -0.00004 -0.00005 -0.00007 0.00002 0.00011 0.00003 0.00001 -0.00006 0.00002 0.00000 0.00012 -0.00008 -0.00037 -0.00031 -0.00048 0.00043 0.00045 0.00051 -0.00046 -0.00034 -0.00040 -0.00011 0.00001 -0.00005 0.00009 0.00013 0.00017 -0.00035 -0.00031 -0.00027 -0.00016 -0.00013 0.00000 0.00020 0.00024 0.00037 -0.00002 -0.00002 0.00042 0.00042 0.00015 0.00007 0.00031 0.00023 0.00025 0.00017 0.00026 0.00018 0.00006 0.00026 0.00018 0.00006 0.00040 0.00032 0.00019 -0.00044 -0.00044 -0.00055 -0.00055 -0.00071 -0.00071 -0.00033 -0.00016 -0.00028 -0.00012 -0.00039 -0.00023 -0.00048 -0.00049 -0.00037 -0.00052 -0.00054 -0.00041 -0.00048 -0.00049 -0.00037 -0.00017 -0.00015 -0.00007 -0.00009 -0.00007 0.00001 -0.00018 -0.00016 -0.00008 0.00012 -0.00003 0.00019 0.00004 0.00006 0.00015 -0.00002 0.00006 -0.00023 -0.00017 -0.00005 0.00001 -0.00082 -0.00067 -0.00082 -0.00083 -0.00068 -0.00083 -0.00079 -0.00064 -0.00079 0.00015 -0.00002 0.00013 0.00005 -0.00013 0.00003 0.00002 -0.00016 0.00000 0.00001 -0.00003 -0.00007 -0.00011 0.00003 0.00007 -0.00003 0.00001 -0.00001 -0.00005 0.00003 -0.00001 2.79931 2.85948 2.38437 2.80361 2.79022 2.79308 2.62026 1.92791 1.92232 2.88897 2.92934 2.96776 2.87879 2.91281 2.91606 2.66803 2.66098 2.66106 2.91866 2.10063 2.08771 2.91840 2.08711 2.09434 2.08947 2.08644 2.08539 2.09088 2.08203 2.08698 2.67526 2.07117 2.67577 2.07132 2.12173 2.09568 2.67659 2.07053 2.07067 2.08834 2.11796 2.08796 2.08771 2.11730 2.08482 1.94333 1.95082 1.97642 1.95315 2.05661 2.14182 2.08267 1.81669 1.86678 1.89675 1.97980 1.88889 2.00395 1.79570 1.85817 1.89592 1.97581 1.96960 1.95620 1.91597 2.25502 2.11214 1.93580 2.24588 2.10151 1.98424 1.93229 1.87497 1.93617 1.88776 1.84111 1.96082 1.89027 1.94119 1.92896 1.88634 1.85352 1.93013 1.91249 1.93445 1.88974 1.89877 1.89737 1.93070 1.91348 1.91614 1.91594 1.89515 1.89193 2.11970 2.14064 2.02104 2.07237 2.11290 2.09791 2.07683 2.10806 2.09830 1.97972 1.94348 1.87019 1.89506 1.90816 1.86343 2.10112 2.09193 2.09013 2.10238 2.09196 2.08884 1.91552 1.98006 1.91464 1.88316 1.88568 1.88217 1.90717 1.97164 1.92722 1.88550 1.88164 1.88814 0.17494 2.27535 -1.83505 -0.16852 -2.25039 1.92297 -2.95321 1.18606 -0.84572 1.10465 -1.03926 -3.07104 0.99294 -1.11497 3.06221 -3.05248 1.12280 -0.98321 -3.14038 1.04341 -1.07356 0.91871 -1.18069 2.98553 0.00624 -3.07239 -3.06553 0.13903 -0.11151 3.04165 -2.13406 1.01910 1.90403 -1.22600 1.01166 -3.07829 -1.07635 3.00441 -1.08554 0.91641 -1.09415 1.09908 3.10103 0.56093 -2.64446 -1.40164 1.67616 2.65018 -0.55521 0.09437 -3.04465 2.09248 -1.04654 -1.94541 1.19875 -3.10192 -1.02006 1.07395 1.22097 -2.98035 -0.88635 -1.03121 1.05066 -3.13853 -3.05865 -0.94328 1.13332 -1.07915 1.03622 3.11281 1.17627 -2.99154 -0.91495 0.00923 -3.13469 3.14037 -0.00355 3.13682 0.00065 0.00792 -3.12825 3.13688 -0.00371 -0.00193 3.14067 -2.90974 -0.77419 1.25630 1.18227 -2.96536 -0.93488 -0.82901 1.30654 -2.94616 0.98405 -3.12873 -1.10187 -1.12944 1.04096 3.06781 3.13231 -0.98047 1.04638 -0.00690 3.13843 3.12931 -0.00854 0.00289 -3.14030 -3.13970 0.00029 0.00156 -3.13844 3.13941 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.002597 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.573400e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 5 6 13 16 19 20 13 37 38 7 9 13 8 11 12 8 14 15 10 21 22 16 23 24 25 26 27 28 29 30 17 31 18 32 33 34 18 35 36 39 40 41 42 43 44 1.4813 1.5132 1.2617 1.4836 1.4765 1.478 1.3866 1.0202 1.0173 1.5288 1.5501 1.5704 1.5234 1.5414 1.5431 1.4119 1.4081 1.4082 1.5445 1.1116 1.1048 1.5444 1.1044 1.1083 1.1057 1.1041 1.1036 1.1064 1.1018 1.1044 1.4157 1.096 1.416 1.0961 1.1228 1.109 1.4164 1.0957 1.0958 1.1051 1.1208 1.1049 1.1048 1.1204 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 16 16 19 13 13 37 1 1 1 7 7 9 1 1 1 8 8 11 5 5 8 6 6 7 5 5 5 10 10 21 9 9 9 16 16 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 4 7 7 17 8 8 18 3 3 3 10 10 33 14 14 18 15 15 17 3 3 3 39 39 40 3 3 3 42 42 43 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 19 20 20 37 38 38 7 9 13 9 13 13 8 11 12 11 12 12 8 14 14 7 15 15 10 21 22 21 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 17 31 31 18 32 32 10 33 34 33 34 34 18 35 35 17 36 36 39 40 41 40 41 41 42 43 44 43 44 44 111.3464 111.7783 113.2542 111.9107 117.8344 122.7245 119.3234 104.0859 106.9708 108.6734 113.4273 108.2219 114.8212 102.8836 106.463 108.6271 113.2084 112.8471 112.0864 109.7773 129.201 121.0184 110.9121 128.6808 120.407 113.7004 110.7037 107.4293 110.9358 108.1446 105.4967 112.3398 108.3059 111.233 110.5171 108.0771 106.2002 110.5951 109.5749 110.84 108.273 108.7909 108.7051 110.6255 109.6346 109.7892 109.7719 108.5849 108.3945 121.4491 122.65 115.7973 118.7361 121.0591 120.2041 118.9925 120.782 120.2255 113.4376 111.3577 107.1517 108.5773 109.3239 106.7623 120.3855 119.8601 119.754 120.4589 119.8618 119.6792 109.7532 113.452 109.7043 107.8961 108.0348 107.8387 109.2721 112.9702 110.4205 108.0312 107.8029 108.1867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 37 37 38 38 1 1 9 9 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 9 9 1 1 11 11 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 5 5 14 14 5 5 8 8 6 6 7 7 5 5 5 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 7 7 31 31 8 8 32 32 14 14 35 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 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-70.2543 57.9487 -176.3836 -61.6736 172.1253 -62.207 52.503 -62.713 62.9547 177.6647 32.1638 -151.4912 -80.2766 96.0684 151.8847 -31.7703 5.4257 -174.4364 119.9063 -59.9559 -111.4413 68.6965 -177.6998 -58.417 61.5537 69.9862 -170.7309 -50.7603 -59.0568 60.2261 -179.8033 -175.238 -54.0373 64.9381 -61.8258 59.375 178.3504 67.4059 -171.3934 -52.418 0.5221 -179.6027 179.919 -0.2058 179.7226 0.0288 0.455 -179.2388 179.7429 -0.2028 -0.1078 179.9465 -166.6688 -44.3196 72.0276 67.7868 -169.864 -53.5168 -47.4534 74.8958 -168.7571 56.3733 -179.2618 -63.1403 -64.7152 59.6497 175.7712 179.4672 -56.1679 59.9536 -0.3958 179.8208 179.3007 -0.4827 0.164 -179.9297 -179.89 0.0163 0.09 -179.8164 179.8736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44OO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.736344 0.000000 4.482497 6.355536 0.000000 3.650740 2.255264 5.646271 0.000000 1.448922 2.455164 4.370979 2.509557 0.000000 1.485058 3.379044 5.587211 4.643240 2.421658 0.000000 2.355494 3.198362 5.291015 3.290660 1.515678 2.400228 0.000000 2.362455 3.651389 5.920403 4.438291 2.385786 1.520134 1.413287 0.000000 2.385297 3.686772 2.998214 2.956915 1.531295 3.556552 2.559988 3.541874 0.000000 2.848770 3.988869 2.515785 3.381182 2.539960 4.280508 3.907318 4.708448 1.531690 0.000000 2.382381 4.788187 5.423710 5.919857 3.502856 1.521855 3.506518 2.542554 4.182963 4.752241 0.000000 2.410617 3.139017 6.824815 5.005051 3.348062 1.518868 3.412280 2.532189 4.687323 5.193690 2.553301 0.000000 2.402257 1.215864 5.416151 1.398095 1.553628 3.324076 2.495558 3.351303 2.604433 3.109772 4.650724 3.622825 0.000000 3.713483 4.076150 5.932366 3.592107 2.627943 3.719545 1.385424 2.437633 3.269835 4.742696 4.731697 4.643644 3.285067 0.000000 3.723850 4.781126 7.026458 5.542037 3.704354 2.629070 2.432018 1.385336 4.766674 6.030579 3.269290 3.327523 4.565500 2.836731 0.000000 4.219860 5.504674 1.502086 4.597426 3.909867 5.565539 5.097664 5.926381 2.549340 1.537220 5.764201 6.606376 4.571583 5.745339 7.167154 0.000000 4.695416 5.113449 7.039504 4.893080 3.860542 4.283828 2.395815 2.780981 4.567416 6.061956 5.149216 5.113557 4.517196 1.406914 2.437367 7.023849 0.000000 4.698887 5.404809 7.518329 5.718189 4.272235 3.865353 2.775206 2.398218 5.174402 6.600527 4.555717 4.580593 5.034263 2.436257 1.407074 7.639411 1.395417 0.000000 5.974624 7.754740 1.495152 6.823039 5.780512 7.051971 6.623296 7.306440 4.327971 3.827891 6.805895 8.314801 6.770498 7.100543 8.338644 2.451937 8.162659 8.719455 0.000000 4.303648 6.515194 1.493028 6.311930 4.674547 5.270126 5.626169 5.924287 3.637860 3.018344 4.793739 6.423912 5.780189 6.518192 7.030038 2.476233 7.540073 7.762707 2.448193 0.000000 3.363194 4.122046 3.382887 2.774790 2.186757 4.419756 2.854432 4.091032 1.103756 2.191587 5.136540 5.519292 2.920805 3.085387 5.172584 2.831751 4.419162 5.291868 4.464216 4.355586 0.000000 2.634017 4.545209 2.572568 4.019107 2.159971 3.528001 2.747234 3.474510 1.116998 2.163564 3.780911 4.883526 3.542503 3.430477 4.566050 2.735363 4.528826 4.997382 3.891789 3.116346 1.762358 0.000000 2.405864 3.942278 2.812563 3.963080 2.703117 3.815161 4.100271 4.584211 2.161404 1.113403 4.116327 4.627360 3.331111 5.172855 5.934740 2.190102 6.404786 6.721472 4.210983 2.719769 3.095025 2.536144 0.000000 3.296499 3.606058 3.460924 2.811396 2.838878 4.766724 4.281706 5.182521 2.185890 1.106204 5.470323 5.430081 2.811685 5.045879 6.526802 2.166280 6.425478 7.050595 4.612603 3.999621 2.554944 3.094780 1.766015 0.000000 3.362546 5.506504 6.430603 6.786159 4.417190 2.177299 4.154036 2.935058 5.198126 5.840375 1.094186 2.811147 5.489907 5.262983 3.217514 6.842515 5.412997 4.556726 7.768464 5.751380 6.097448 4.758242 5.204040 6.539817 0.000000 2.561239 4.979684 5.290104 6.209943 3.904754 2.166089 4.273685 3.475651 4.440976 4.650386 1.098265 2.846986 4.928374 5.578170 4.326488 5.602918 6.139499 5.620495 6.659467 4.421781 5.492802 4.102480 3.810152 5.348125 1.775095 0.000000 2.679769 5.285985 4.756132 6.023494 3.515829 2.175895 3.446621 2.722569 3.843581 4.525734 1.097379 3.502200 4.898827 4.525297 3.392635 5.319405 4.946675 4.478253 6.054207 4.205947 4.731351 3.182189 4.030708 5.397384 1.777174 1.762017 0.000000 3.380903 3.929124 7.733547 5.789082 4.181029 2.183981 3.894204 2.776764 5.559922 6.206137 2.982211 1.092061 4.456349 4.957275 3.100821 7.599797 5.134498 4.358752 9.210128 7.322408 6.324302 5.673058 5.675060 6.464747 2.837627 3.440836 3.938338 0.000000 2.543997 2.204166 7.000904 4.258898 3.135030 2.163893 3.334107 2.841215 4.583567 5.050015 3.481026 1.108863 2.934259 4.470943 3.727197 6.551854 5.075056 4.769725 8.491031 6.771106 5.299775 5.021072 4.615910 5.068421 3.869727 3.738829 4.313154 1.783149 0.000000 2.757965 3.606755 6.929642 5.570859 3.956849 2.175994 4.310177 3.487864 5.135326 5.348911 2.730286 1.095703 4.183318 5.612167 4.318189 6.711853 6.158823 5.621688 8.408360 6.331748 6.072020 5.320304 4.593621 5.572566 2.988170 2.593735 3.770438 1.777082 1.756620 0.000000 4.250577 4.300282 5.842218 3.217619 2.930839 4.558796 2.160329 3.429529 3.224774 4.638085 5.584665 5.464784 3.349533 1.086858 3.923560 5.507456 2.170654 3.420645 6.890912 6.649167 2.687882 3.551828 5.277935 4.818722 6.217350 6.340078 5.314150 5.879997 5.157075 6.380679 0.000000 4.266335 5.434974 7.690662 6.467307 4.542004 2.924661 3.424252 2.157946 5.624832 6.783022 3.242031 3.367762 5.383825 3.924006 1.087289 7.920938 3.422336 2.171888 9.011732 7.511958 6.136939 5.351600 6.541727 7.313598 2.829419 4.276263 3.518857 2.856949 3.979987 4.245406 5.010821 0.000000 4.847973 5.956447 2.187837 5.162306 4.705346 6.247486 6.015647 6.784000 3.499186 2.170531 6.409379 7.142585 5.159894 6.739789 8.074586 1.112004 8.045283 8.628316 2.772354 2.767756 3.825195 3.766126 2.525330 2.450371 7.492799 6.079619 6.061215 8.184217 7.055411 7.102074 6.497528 8.782137 0.000000 4.874879 5.837278 2.117544 4.505528 4.248949 6.199074 5.304682 6.325516 2.801976 2.174891 6.531310 7.265227 4.790811 5.698729 7.504766 1.112549 6.990330 7.783982 2.608500 3.415384 2.630932 3.084124 3.104638 2.510600 7.594851 6.500499 6.033373 8.226157 7.114362 7.490362 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13236 0.85929 0.93663 0.96248 1.13299 1.07425 1.21542 0.35613 0.27020 0.38479 1.13242 0.85925 0.97009 0.83395 1.04326 1.31492 1.05997 0.31671 0.44292 0.23701 1.15954 0.83078 0.84233 0.76265 1.06511 0.88642 1.01491 0.26862 0.07094 0.19901 1.15914 0.83125 0.82700 0.72562 1.12063 0.97007 1.05466 0.43957 0.19684 0.30209 1.17438 0.81369 0.73730 0.57512 0.92307 0.80091 0.82747 -0.01226 -0.00077 -0.00032 1.17447 0.81376 0.74948 0.48925 0.76336 0.84629 0.90971 0.05497 -0.02869 0.01572 1.17433 0.81364 0.75297 0.43326 0.86107 0.86948 0.88587 -0.02246 -0.02137 0.00323 1.17436 0.81368 0.75666 0.43084 0.88082 0.86261 0.86586 0.00933 -0.02765 -0.01942 1.17427 0.81409 0.72283 0.65556 0.84845 0.93491 0.88848 0.03321 0.27484 0.12621 1.17425 0.81417 0.71916 0.64981 0.85218 0.92794 0.89374 0.03252 0.23109 0.14577 1.17422 0.81421 0.72897 0.68846 0.91984 0.87349 0.93551 0.21796 0.13950 0.24994 1.17419 0.81421 0.72579 0.69959 0.90458 0.95946 0.87412 0.17789 0.27006 0.15218 1.17455 0.81387 0.79281 0.26424 0.76598 0.88245 0.83629 0.13258 0.09718 0.08383 1.17432 0.81397 0.75088 0.53420 0.87601 0.88407 0.88043 0.15625 0.22616 0.12455 1.17432 0.81398 0.75039 0.54309 0.87794 0.88401 0.87904 0.15002 0.22413 0.13818 1.17438 0.81415 0.73012 0.63711 0.90222 0.81277 0.89962 0.14222 0.08709 0.17025 1.17438 0.81412 0.75489 0.51757 0.86474 0.86706 0.88945 0.07855 0.09707 0.18251 1.17439 0.81412 0.75543 0.52045 0.88137 0.86289 0.87503 0.17909 0.07948 0.09422 1.17430 0.81430 0.73610 0.67590 0.83311 0.94723 0.89674 0.12774 0.23245 0.17738 1.17428 0.81432 0.73294 0.69538 0.94899 0.85073 0.88289 0.22783 0.14512 0.17428 0.51779 0.30979 0.50235 0.22819 0.50820 0.23546 0.51477 0.27689 0.51401 0.28126 0.51110 0.25264 0.51265 0.25751 0.51541 0.28414 0.49887 0.19957 0.51388 0.26251 0.51964 0.23808 0.51911 0.22943 0.51513 0.28710 0.51511 0.28753 0.51905 0.25201 0.51895 0.25142 0.49461 0.17993 0.50268 0.18757 0.51529 0.26088 0.51602 0.28769 0.51444 0.26185 0.51462 0.26384 0.51604 0.28559 0.51349 0.23353 -1.7935 -0.7930 2.8635 3.4706 -111.4652 -106.8620 -126.7965 7.6885 5.4941 -7.5977 3.5760 8.1793 -11.7552 7.6885 5.4941 -7.5977 7.2678 -61.9989 17.3106 -1.3569 22.3331 19.4876 12.3010 -2.4248 0.8359 -7.9228 -4822.4280 -1448.8138 -1480.9110 70.2858 98.5841 46.7489 24.0120 111.0686 -62.9229 -1090.3320 -1027.2219 -528.6446 -1.1149 13.7352 12.5398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44OO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828715 0.000000 4.444480 6.472307 0.000000 3.690450 2.310870 5.673073 0.000000 1.481324 2.489189 4.372632 2.506805 0.000000 1.513177 3.466784 5.523207 4.725401 2.473028 0.000000 2.373583 3.188185 5.266952 3.329120 1.528806 2.418608 0.000000 2.374542 3.661263 5.850518 4.492388 2.406537 1.523406 1.411893 0.000000 2.436723 3.763654 3.024406 2.920542 1.550111 3.614599 2.573810 3.561817 0.000000 2.942438 4.160134 2.531612 3.360475 2.590939 4.387779 3.952166 4.767431 1.544493 0.000000 2.446931 4.919923 5.346084 6.016068 3.584636 1.541365 3.542804 2.558760 4.273411 4.889664 0.000000 2.482421 3.296786 6.822694 5.180350 3.451081 1.543082 3.468611 2.554864 4.803806 5.378594 2.558422 0.000000 2.479944 1.261715 5.477006 1.386593 1.570406 3.423293 2.510957 3.394682 2.629221 3.192683 4.778900 3.799440 0.000000 3.754947 4.043644 5.943196 3.630183 2.653545 3.755685 1.408119 2.454637 3.286029 4.781845 4.779569 4.711716 3.283781 0.000000 3.758239 4.788159 6.958292 5.618266 3.744133 2.642930 2.447228 1.408157 4.799429 6.102282 3.274350 3.333224 4.619498 2.850252 0.000000 4.252013 5.697920 1.483579 4.653235 3.948311 5.589415 5.113162 5.919836 2.565959 1.544448 5.782673 6.718922 4.681975 5.773846 7.163715 0.000000 4.748430 5.085218 7.032168 4.952988 3.901144 4.326422 2.429777 2.816510 4.592345 6.110955 5.192124 5.172250 4.535459 1.415695 2.458542 7.040704 0.000000 4.749252 5.396088 7.480723 5.801889 4.322262 3.895577 2.809160 2.433254 5.212317 6.669533 4.575128 4.608064 5.080276 2.457408 1.415964 7.648958 1.416390 0.000000 5.907656 7.873025 1.476480 6.856113 5.749329 6.930989 6.537110 7.161900 4.311458 3.834599 6.647719 8.270414 6.823102 7.038011 8.173237 2.450795 8.060495 8.576536 0.000000 4.216259 6.585885 1.477999 6.291582 4.636456 5.155319 5.560654 5.813438 3.649760 3.051659 4.676398 6.352767 5.799862 6.491780 6.925153 2.473239 7.500454 7.690752 2.448086 0.000000 3.416450 4.171033 3.479126 2.727495 2.203836 4.473487 2.862870 4.102937 1.111613 2.201840 5.220377 5.632703 2.921849 3.084332 5.190407 2.896847 4.421878 5.311446 4.516640 4.421806 0.000000 2.655747 4.595423 2.558451 3.972445 2.156220 3.551432 2.733697 3.465970 1.104779 2.160728 3.844409 4.951965 3.549340 3.427471 4.571520 2.691313 4.534510 5.010903 3.806735 3.115107 1.764219 0.000000 2.467387 4.032271 2.842295 3.857915 2.703147 3.917662 4.121562 4.638380 2.162595 1.104446 4.294417 4.780282 3.333494 5.196007 6.014117 2.191075 6.452379 6.796099 4.243782 2.787780 3.091654 2.573929 0.000000 3.496158 3.908978 3.460267 2.834257 2.962493 4.986579 4.390840 5.328973 2.203075 1.108266 5.704879 5.762615 2.991209 5.118038 6.680913 2.162363 6.512561 7.181392 4.603643 4.039161 2.521829 3.088758 1.769476 0.000000 3.426977 5.621539 6.343548 6.867783 4.474657 2.190293 4.141480 2.905834 5.263126 5.976162 1.105701 2.810071 5.600710 5.244604 3.149084 6.855668 5.376715 4.490725 7.584322 5.647648 6.143046 4.793021 5.397664 6.778577 0.000000 2.661368 5.147634 5.321420 6.350715 4.034786 2.176057 4.342809 3.496553 4.616954 4.887597 1.104108 2.803018 5.099979 5.664417 4.325220 5.731894 6.206848 5.645723 6.628425 4.408446 5.664561 4.260939 4.090793 5.679460 1.790863 0.000000 2.706754 5.387532 4.609735 6.075195 3.570682 2.191792 3.487385 2.760413 3.892475 4.589044 1.103565 3.518328 4.988701 4.586331 3.442523 5.252398 5.019027 4.541692 5.812254 4.027164 4.782952 3.216768 4.145827 5.532797 1.796254 1.793996 0.000000 3.453353 4.170558 7.677820 6.060108 4.321699 2.192749 4.001945 2.835958 5.685149 6.388705 2.878868 1.106439 4.708174 5.086588 3.129018 7.687016 5.251718 4.425116 9.093192 7.176270 6.459846 5.725327 5.818829 6.814495 2.687943 3.260953 3.872123 0.000000 2.670037 2.419927 7.110924 4.506369 3.274753 2.176604 3.365968 2.799556 4.758305 5.330992 3.501720 1.101786 3.170927 4.497969 3.634385 6.787728 5.057651 4.699082 8.574620 6.810883 5.462738 5.132263 4.845047 5.514251 3.844747 3.760787 4.343262 1.806349 0.000000 2.763164 3.726944 6.868993 5.670940 3.996318 2.180534 4.329530 3.501406 5.193717 5.471963 2.746292 1.104397 4.296358 5.652091 4.346439 6.762404 6.209975 5.662942 8.318017 6.208932 6.131151 5.344061 4.689896 5.845865 3.063546 2.536062 3.773134 1.795214 1.789294 0.000000 4.294687 4.256694 5.892961 3.228214 2.950115 4.603023 2.185533 3.451629 3.235122 4.661166 5.646192 5.548295 3.322715 1.096027 3.946236 5.553545 2.183271 3.450499 6.882098 6.659936 2.679566 3.552422 5.278208 4.845133 6.215916 6.450752 5.381214 6.030565 5.218478 6.426021 0.000000 4.299930 5.458519 7.605045 6.555671 4.587971 2.931682 3.444599 2.182695 5.665408 6.865452 3.227394 3.345130 5.453658 3.946343 1.096099 7.912866 3.451586 2.183802 8.822271 7.388016 6.163873 5.364415 6.638554 7.489603 2.739426 4.234240 3.560679 2.818486 3.853203 4.269021 5.042314 0.000000 4.891944 6.187068 2.162136 5.233248 4.755690 6.290343 6.048297 6.797385 3.522786 2.179624 6.444087 7.280778 5.292066 6.785420 8.093136 1.122753 8.081768 8.659243 2.802309 2.761989 3.890886 3.737064 2.516085 2.457382 7.535270 6.220309 6.001586 8.296637 7.333655 7.175212 6.556477 8.796026 0.000000 4.940024 6.076395 2.097924 4.630231 4.325103 6.249909 5.353376 6.344681 2.833288 2.179163 6.557117 7.417549 4.948410 5.756222 7.519922 1.108999 7.026960 7.811144 2.576232 3.401417 2.719597 3.031290 3.099593 2.487474 7.601992 6.635054 5.969161 8.363905 7.394432 7.577317 5.343005 8.362375 1.791270 0.000000 5.783128 5.919120 7.729411 5.530498 4.818416 5.421033 3.425495 3.912164 5.358074 6.884756 6.259379 6.237091 5.332082 2.179289 3.447892 7.720666 1.095682 2.178770 8.641642 8.327744 4.996977 5.312982 7.336267 7.228362 6.413366 7.283119 6.026149 6.280288 6.064041 7.285744 2.512623 4.352067 8.783481 7.571227 0.000000 5.784802 6.387592 8.440944 6.835551 5.416698 4.809649 3.904893 3.428135 6.281187 7.747250 5.341821 5.399797 6.139572 3.446556 2.179610 8.683404 2.178024 1.095757 9.478920 8.629227 6.345993 6.022045 7.866010 8.272842 5.068181 6.426302 5.315331 5.031294 5.531561 6.450882 4.350687 2.513334 9.707639 8.825386 2.502710 0.000000 4.507558 2.527255 6.588159 1.020213 3.441235 5.481342 4.176748 5.268761 3.926246 4.206666 6.844260 5.712992 2.069903 4.380973 6.328062 5.470451 5.608948 6.466306 7.740123 7.196488 3.695167 4.988764 4.650209 3.505884 7.659691 7.139585 6.992233 6.565595 4.897535 6.172337 3.933114 7.238815 5.931681 5.406611 6.104788 7.454460 0.000000 4.001224 3.234355 5.123625 1.017256 2.683057 5.113056 3.479038 4.782530 2.553544 3.030910 6.257824 5.809338 2.117192 3.596735 5.889447 4.087655 4.970779 5.959113 6.178773 5.946899 2.041050 3.580490 3.786067 2.544787 7.153223 6.624386 6.136402 6.688686 5.262882 6.305955 2.983789 6.884273 4.744419 3.871871 5.458374 6.991880 1.758455 0.000000 6.314284 8.026193 2.122309 6.721487 5.895856 7.361154 6.598360 7.392167 4.373017 4.060136 7.238337 8.729918 6.885936 6.891251 8.359977 2.678832 7.915394 8.590072 1.105117 3.401518 4.298594 3.960902 4.710650 4.692241 8.169771 7.343069 6.383374 9.551433 8.937646 8.886327 6.583341 9.104272 3.155324 2.320925 8.376326 9.478419 7.576343 5.925657 0.000000 6.542004 8.418249 2.180186 7.419538 6.477046 7.653312 7.414380 8.028185 5.062058 4.280207 7.352762 8.900917 7.423676 7.989167 9.108554 2.797115 9.071121 9.581233 1.120753 2.799597 5.308377 4.694719 4.588348 4.910077 8.318277 7.188657 6.592538 9.774203 9.191143 8.833430 7.807052 9.732720 2.686208 2.988858 9.675911 10.508984 8.237613 6.768209 1.799603 0.000000 6.298680 8.504303 2.121541 7.626870 6.250558 7.131338 6.860069 7.335714 4.901660 4.636090 6.638398 8.531208 7.477524 7.345025 8.219333 3.405084 8.222387 8.624152 1.104919 2.672622 5.156693 4.184522 4.932200 5.515642 7.475180 6.650982 5.707513 9.262109 8.951973 8.589822 7.293953 8.785320 3.812124 3.587319 8.794707 9.450223 8.557367 6.973793 1.788351 1.798788 0.000000 4.823319 7.388706 2.117292 7.163698 5.306475 5.507097 6.004484 6.106206 4.375425 4.040964 4.756442 6.772906 6.611070 6.882268 7.060474 3.418410 7.737353 7.816947 2.638005 1.104792 5.105918 3.618079 3.794605 5.074986 5.593428 4.534332 3.968351 7.476536 7.358669 6.651440 7.132621 7.429445 3.765954 4.206801 8.543818 8.671052 8.106932 6.800635 3.638064 3.070183 2.382226 0.000000 4.856059 7.049036 2.175379 6.799147 5.367460 5.882708 6.447538 6.695958 4.417271 3.473949 5.414010 6.920007 6.347780 7.434610 7.867132 2.786023 8.502923 8.694213 2.819326 1.120406 5.186926 4.071646 3.077902 4.278916 6.389929 4.953256 4.902962 7.793670 7.349768 6.621515 7.562102 8.296719 2.602814 3.763622 9.346292 9.652550 7.625755 6.491271 3.833651 2.711871 3.156568 1.800602 0.000000 3.214185 5.706782 2.130598 5.718023 3.855004 4.122374 4.798398 4.920117 3.177721 2.721235 3.685565 5.266309 5.034789 5.878482 6.079399 2.752884 6.874992 6.961270 3.401501 1.103235 4.134956 2.712497 2.177034 3.736773 4.702344 3.380845 3.178116 6.099753 5.751189 5.106150 6.169192 6.501195 3.146541 3.758894 7.783272 7.917922 6.620043 5.528317 4.228814 3.835121 3.644421 1.784096 1.801119 0.000000 0.4512333 0.2230890 0.2110710 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= 240 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12858 LenP2D= 40816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.428418474100 -882.456734631905 -0.028316157805 -882.732835882178 -0.276101250273 -882.509802508327 0.223033373851 -882.846768587392 -0.336966079065 -882.872686898371 -0.025918310979 -882.873992053817 -0.001305155447 -882.874073037382 -0.000080983564 -882.874082978284 -0.000009940903 -882.874192735749 -0.000109757465 -882.874192603688 0.000000132061 -882.874193370330 -0.000000766642 -882.874193568322 -0.000000197993 -882.874193593998 -0.000000025675 -882.874193595721 -0.000000001723 -882.874193595852 -0.000000000131 -882.874193595917 -0.000000000065 -882.874193596 17 8.791690196546e+02 -5.380149749626e+03 1.956702222453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.05600410e-01 -3.11999681e-01 1.12658927e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 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 1 1 1 1 1 1 1 1 -0.008496938 0.006505469 -0.004421087 0.034561234 0.005433533 -0.056516578 -0.016000017 -0.002962691 -0.008235559 -0.002485596 0.008436558 0.001739628 -0.001556819 -0.006385128 0.001823004 0.000450044 0.002108913 0.000765553 -0.002536376 0.008380361 -0.010719286 -0.013297008 -0.005998285 -0.008190409 -0.002787682 0.006408034 0.007278642 -0.003788002 0.002182970 -0.006641649 -0.001985679 0.008371372 0.000600377 0.007532978 -0.009659880 -0.011353285 -0.029803409 -0.024015375 0.049901974 0.000437477 -0.005728425 0.006690429 0.006829745 0.005076494 0.001214162 0.005734013 0.001990989 0.007295904 -0.001023834 -0.008668050 0.008859245 0.009717329 0.008100466 0.001377349 0.015767147 0.002759960 0.008084710 0.015349643 -0.001586045 0.009574885 -0.001015252 -0.004208444 0.002408650 0.001524401 -0.006298808 -0.003853275 0.000074015 -0.004354500 0.004126649 -0.000757724 -0.001989908 0.000252283 0.005988268 0.004935769 -0.000493218 -0.000640449 -0.000796956 -0.004956770 -0.001005873 -0.000635876 0.004877768 0.007902360 0.005647483 0.001211193 -0.000042200 0.003762786 0.003704194 -0.003758273 0.005293979 -0.003126804 -0.002504628 -0.004881302 0.002336201 0.002966719 0.004599001 -0.001767729 -0.004516184 0.001969731 -0.002771698 -0.000115317 0.002164322 -0.000616455 0.001943741 -0.001701907 0.004010191 0.003643573 0.001158900 0.002609764 0.005940155 -0.006312141 -0.007627697 -0.008203180 0.002494462 0.012606414 -0.000253732 -0.002921392 0.000883483 -0.007475093 -0.001477495 -0.008285745 -0.000581922 0.002446918 0.000347467 -0.001262343 0.001866612 0.001821284 -0.009208750 -0.002798888 -0.006491317 -0.001260564 0.001286412 -0.000332843 0.056516578 0.009686454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.886202078463 -882.886231586713 -0.000029508250 -882.886281125839 -0.000049539125 -882.886279373088 0.000001752751 -882.886282081421 -0.000002708334 -882.886282206199 -0.000000124777 -882.886282297821 -0.000000091622 -882.886282307386 -0.000000009565 -882.886282307496 -0.000000000110 -882.886282307531 -0.000000000035 -882.886282307540 -0.000000000009 -882.886282308 11 8.783854550251e+02 -5.352072052059e+03 1.943147127770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.751029 -18.730458 -14.023082 -13.984890 -10.000378 -9.966798 -9.956138 -9.915884 -9.915393 -9.911558 -9.911264 -9.909393 -9.909212 -9.908958 -9.907189 -9.902265 -9.896339 -9.888141 -9.880519 -9.866234 -0.949158 -0.922210 -0.830503 -0.827826 -0.781500 -0.734559 -0.703023 -0.690980 -0.669813 -0.642292 -0.630681 -0.610627 -0.598088 -0.563254 -0.558723 -0.545904 -0.521480 -0.509077 -0.502266 -0.490370 -0.441444 -0.435779 -0.426048 -0.424826 -0.412151 -0.404669 -0.402069 -0.391109 -0.383795 -0.377455 -0.371374 -0.370094 -0.356624 -0.348592 -0.342156 -0.338773 -0.335379 -0.329205 -0.325349 -0.321621 -0.317124 -0.315250 -0.314495 -0.296572 -0.292737 -0.291894 -0.285666 -0.284976 -0.260090 -0.230449 -0.228720 -0.221010 -0.205635 -0.189946 -0.156493 -0.045210 -0.039846 -0.015468 0.042196 0.062813 0.077188 0.086222 0.091294 0.096171 0.098658 0.103846 0.107734 0.111081 0.116590 0.127958 0.132246 0.133597 0.136111 0.143849 0.145869 0.147596 0.152063 0.155067 0.165277 0.165556 0.171333 0.179185 0.184815 0.189844 0.193067 0.196656 0.198565 0.198673 0.202710 0.204172 0.213731 0.217154 0.225505 0.231576 0.234245 0.239852 0.247277 0.254013 0.256870 0.265554 0.266401 0.273902 0.278124 0.284249 0.287365 0.299732 0.300935 0.310917 0.323646 0.331219 0.337900 0.344455 0.350595 0.355150 0.358217 0.366351 0.368615 0.369682 0.381375 0.386103 0.393132 0.398432 0.402894 0.407835 0.412791 0.417131 0.421077 0.436157 0.444635 0.445693 0.456793 0.462670 0.464907 0.478689 0.483202 0.494175 0.503184 0.512635 0.516399 0.522219 0.538319 0.552237 0.558812 0.561806 0.590402 0.609572 0.623843 0.625330 0.628679 0.665342 0.674614 0.697058 0.720777 0.738207 0.742393 0.761139 0.792308 0.819160 0.824606 0.833430 0.845400 0.858364 0.877621 0.905268 0.920982 0.925419 0.934203 0.937037 0.948897 0.951344 0.964441 0.965629 0.984196 1.004560 1.014641 1.024038 1.029744 1.039583 1.057783 1.078478 1.089413 1.093056 1.105605 1.114159 1.128483 1.140916 1.151457 1.158508 1.162866 1.175027 1.198785 1.203834 1.230855 1.245354 1.254213 1.284233 1.299791 1.308863 1.320412 1.337435 1.353080 1.368510 1.416859 1.461134 1.496036 1.522547 1.743424 1.873875 22.324915 22.492098 22.521132 22.539377 22.576304 22.587428 22.599652 22.603290 22.634007 22.651865 22.670575 22.683620 22.694064 22.711459 22.725449 22.812100 31.455859 31.526670 41.573821 41.630841 29.116888 29.117175 22.045706 22.050282 15.957070 15.958124 15.960152 15.958812 15.951637 15.954335 15.951866 15.955407 15.955237 15.956142 15.957795 15.957672 15.956246 15.957028 15.955582 15.955364 2.393790 2.420403 1.757657 2.109001 1.576847 1.477018 1.647380 1.567103 1.599906 1.524997 1.418234 1.358812 1.583306 1.527708 1.519853 1.539695 1.600615 1.371345 1.396174 1.276050 1.374856 1.357312 1.153435 1.196155 1.395441 1.213896 1.143057 1.202966 1.197221 1.208925 1.391264 1.134914 1.451668 1.502564 1.191484 1.148865 1.135768 1.506205 1.324883 1.231699 1.159257 1.400692 1.196634 1.235092 1.511218 1.354332 1.307332 1.419770 2.046043 1.860316 1.281837 1.439443 2.351570 2.214205 1.657992 1.581617 1.496634 2.021119 1.298943 2.038025 1.124949 1.313107 1.530529 1.296539 1.494120 1.279688 1.343732 1.453623 1.246333 1.152508 1.168067 1.211210 1.314020 1.216365 1.180722 1.109754 1.114816 1.376955 1.376561 1.481621 1.265634 1.221406 1.240706 1.091158 1.333181 1.262830 1.318937 1.370135 1.476401 1.317798 1.219479 1.444182 1.461033 1.425284 1.526829 1.370245 1.287319 1.355617 1.745226 1.313531 1.379507 1.356271 1.424063 1.499280 1.334096 1.509971 1.600013 1.317307 1.465568 1.515934 1.778547 2.050460 1.897482 1.772488 2.035051 1.859695 1.834242 1.893145 1.834636 1.812251 2.162411 2.206473 1.977632 2.294931 2.140035 2.082189 2.157010 2.082101 2.081687 1.806455 1.878542 2.246536 2.392950 2.432386 1.933767 2.105891 1.952765 2.183173 2.118043 1.972159 2.164997 2.062142 2.133356 2.241619 2.065854 1.956928 2.662640 2.595980 2.116634 2.088625 2.266169 2.181763 2.231248 2.432993 2.085903 2.739922 2.537462 2.644782 2.491808 2.754310 2.934765 2.731365 2.850184 2.545787 2.944757 2.987984 2.917315 3.040404 2.882442 2.841117 2.811644 3.043328 2.796751 2.971255 2.820954 2.928256 2.879969 2.759336 2.856923 2.664911 2.702386 2.841191 2.757155 2.663105 2.601250 2.596359 2.671725 2.658442 2.776006 2.674435 2.735733 2.799823 2.972655 2.862912 2.681868 2.848380 2.762046 2.775068 2.952559 3.044437 3.157654 3.160211 3.570045 3.403543 3.096527 3.395575 5.149699 5.524274 57.410535 57.403203 57.391624 57.402990 57.410365 57.404932 57.399165 57.399882 57.405339 57.394037 57.397869 57.389568 57.394899 57.392657 57.394014 57.391371 80.073952 80.073164 105.843377 105.839967 8.783854550251D+02 PT4443.800S 2017-11-20T08:01:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O 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 H H H H H H H H -0.324542 -0.210492 -0.100305 -0.626874 0.161417 0.211674 0.249983 0.252904 -0.472863 -0.440613 -0.742108 -0.752071 0.156229 -0.420852 -0.435096 -0.369938 -0.240359 -0.236466 -0.615239 -0.646746 0.172420 0.269452 0.256336 0.208342 0.204724 0.236254 0.229840 0.200451 0.301561 0.223612 0.242284 0.251460 0.197768 0.197358 0.228937 0.229628 0.325462 0.309753 0.223832 0.196282 0.223716 0.221542 0.198362 0.252981 0.00000 -9.96680 -9.95614 -9.91588 -9.91539 -9.91156 -9.91126 -9.90939 -9.90921 -9.90896 -9.90719 -9.90227 -9.89634 -9.88814 -9.88052 -9.86623 -0.94916 -0.92221 -0.83050 -0.82783 -0.78150 -0.73456 -0.70302 -0.69098 -0.66981 -0.64229 -0.63068 -0.61063 -0.59809 -0.56325 -0.55872 -0.54590 -0.52148 -0.50908 -0.50227 -0.49037 -0.44144 -0.43578 -0.42605 -0.42483 -0.41215 -0.40467 -0.40207 -0.39111 -0.38380 -0.37746 -0.37137 -0.37009 -0.35662 -0.34859 -0.34216 -0.33877 -0.33538 -0.32921 -0.32535 -0.32162 -0.31712 -0.31525 -0.31450 -0.29657 -0.29274 -0.29189 -0.28567 -0.28498 -0.26009 -0.23045 -0.22872 -0.22101 -0.20563 -0.18995 -0.15649 -0.04521 -0.03985 -0.01547 0.04220 0.06281 0.07719 0.08622 0.09129 0.09617 0.09866 0.10385 0.10773 0.11108 0.11659 0.12796 0.13225 0.13360 0.13611 0.14385 0.14587 0.14760 0.15206 0.15507 0.16528 0.16556 0.17133 0.17918 0.18481 0.18984 0.19307 0.19666 0.19857 0.19867 0.20271 0.20417 0.21373 0.21715 0.22550 0.23158 0.23425 0.23985 0.24728 0.25401 0.25687 0.26555 0.26640 0.27390 0.27812 0.28425 0.28737 0.29973 0.30094 0.31092 0.32365 0.33122 0.33790 0.34445 0.35059 0.35515 0.35822 0.36635 0.36862 0.36968 0.38137 0.38610 0.39313 0.39843 0.40289 0.40784 0.41279 0.41713 0.42108 0.43616 0.44463 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13243 0.85926 0.94107 0.96536 1.13175 1.04807 1.21391 0.37088 0.27127 0.39577 1.13251 0.85918 0.97335 0.85447 1.03370 1.31097 1.03527 0.32160 0.45584 0.26769 1.15940 0.83095 0.83252 0.72943 1.10220 0.89507 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1.17437 0.81418 0.73046 0.63215 0.89925 0.80891 0.90706 0.14716 0.07506 0.17109 1.17441 0.81414 0.75471 0.53014 0.85507 0.86488 0.88321 0.08879 0.09228 0.17967 1.17442 0.81414 0.75519 0.53288 0.87090 0.86103 0.86948 0.18129 0.07720 0.09988 1.17431 0.81432 0.73510 0.67799 0.84105 0.94510 0.88437 0.13649 0.23244 0.16438 1.17429 0.81434 0.73217 0.69802 0.94571 0.85535 0.87588 0.23032 0.14500 0.16626 0.51548 0.31925 0.50650 0.21829 0.51151 0.23051 0.51371 0.28345 0.50939 0.28968 0.50918 0.25959 0.50978 0.26049 0.50956 0.29978 0.50370 0.20703 0.51015 0.26937 0.51580 0.25139 0.51544 0.24178 0.51123 0.29703 0.51654 0.28726 0.51583 0.25890 0.51581 0.25813 0.48781 0.18144 0.49346 0.18713 0.51393 0.26530 0.50871 0.30473 0.51331 0.26560 0.51330 0.27085 0.50854 0.30375 0.51352 0.22886 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 O O 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 H H H H H H H H -0.329761 -0.244584 -0.092990 -0.615509 0.141994 0.178462 0.246156 0.262453 -0.469911 -0.433099 -0.715864 -0.710212 0.167187 -0.403232 -0.422977 -0.359693 -0.237306 -0.236420 -0.605550 -0.637346 0.165269 0.275210 0.257980 0.202838 0.200930 0.231232 0.229728 0.190657 0.289273 0.220479 0.232812 0.242777 0.191735 0.196203 0.225269 0.226052 0.330747 0.319415 0.220770 0.186557 0.221087 0.215854 0.187712 0.257612 0.00000 -7.08154151e-01 -2.88848358e-01 1.28658911e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7999 -0.7342 3.2702 3.8043 -113.4144 -105.4412 -127.2936 8.2785 5.4778 -8.5397 1.9687 9.9419 -11.9105 8.2785 5.4778 -8.5397 13.9762 -62.0522 21.8366 1.3355 24.6317 24.4125 11.1306 2.2141 3.7445 -10.0723 -4848.5101 -1516.6838 -1498.0980 85.9574 102.3830 48.3157 14.8125 113.7981 -71.5656 -1096.9664 -1019.9618 -551.8218 -3.7509 13.9807 18.2621 0 -882.8862823 3.771E-9 1.462E-5 1.4636517,7.3915294,-8.855181,6.1548654,4.0725872,-6.3490304 C01 [X(C16H24N2O2)] -0.7081542 -0.2888484 1.2865891 @ -0.000017450 0.000006117 0.000002027 0.000017010 -0.000005302 -0.000032405 0.000023778 0.000006717 0.000032202 0.000009930 -0.000026204 0.000001449 0.000037682 0.000018056 0.000007213 -0.000009234 -0.000023191 0.000028302 -0.000005708 0.000004824 -0.000027971 -0.000012170 -0.000014654 -0.000005935 -0.000015379 0.000003787 -0.000013034 -0.000039054 0.000029907 0.000023438 -0.000027746 0.000020984 -0.000011461 0.000007455 -0.000009263 -0.000036813 -0.000023169 -0.000025825 0.000053790 0.000005477 0.000012153 0.000011568 0.000008507 0.000008770 0.000000873 0.000022382 -0.000043891 -0.000022157 -0.000000717 0.000003963 -0.000001726 0.000002718 0.000008908 -0.000000377 -0.000020029 0.000000927 0.000025875 0.000006211 0.000015793 -0.000005365 -0.000007880 0.000017843 0.000011491 0.000015265 -0.000010391 0.000016013 0.000002542 -0.000002225 -0.000004027 0.000015161 -0.000009714 0.000004069 -0.000001881 -0.000008167 -0.000004381 0.000006724 -0.000001976 -0.000001747 0.000008338 -0.000008473 -0.000013952 -0.000004127 0.000005294 -0.000002596 -0.000005758 0.000008243 0.000007122 0.000001764 -0.000003313 0.000008028 0.000009058 0.000010754 0.000002019 -0.000003599 -0.000001599 -0.000002760 -0.000001214 0.000000253 0.000000080 -0.000000453 0.000002605 0.000002868 -0.000000236 0.000011103 0.000000427 -0.000003011 0.000010472 -0.000004332 -0.000000989 0.000012148 0.000012857 0.000006664 0.000012181 -0.000003208 0.000002998 0.000000294 -0.000009443 -0.000003680 -0.000004478 -0.000002555 0.000005119 -0.000003271 -0.000013356 -0.000008895 -0.000013195 -0.000008878 -0.000001360 -0.000006602 -0.000007746 -0.000001044 -0.000010360 -0.000015487 252.18339999999984 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44OO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000211012 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44OO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1907.inp" -scrdir="/scratch/" chk=000211012-Freq.chk nprocshared=4 mem=7GB #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 000211012 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000164 0.000048 0.029679 0.009776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.866196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.6531434879 248 576 248 75 75 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 44 44 44 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 0 252.18339999999984 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44OO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828715 0.000000 4.444480 6.472307 0.000000 3.690451 2.310871 5.673072 0.000000 1.481324 2.489188 4.372632 2.506805 0.000000 1.513176 3.466784 5.523206 4.725402 2.473028 0.000000 2.373584 3.188184 5.266952 3.329119 1.528806 2.418608 0.000000 2.374542 3.661263 5.850517 4.492389 2.406537 1.523407 1.411894 0.000000 2.436724 3.763654 3.024406 2.920541 1.550111 3.614599 2.573810 3.561817 0.000000 2.942438 4.160134 2.531612 3.360475 2.590939 4.387779 3.952165 4.767431 1.544493 0.000000 2.446930 4.919922 5.346084 6.016067 3.584635 1.541364 3.542803 2.558759 4.273412 4.889663 0.000000 2.482420 3.296786 6.822694 5.180351 3.451081 1.543082 3.468611 2.554864 4.803806 5.378593 2.558421 0.000000 2.479945 1.261714 5.477006 1.386593 1.570406 3.423293 2.510957 3.394682 2.629221 3.192683 4.778900 3.799440 0.000000 3.754948 4.043644 5.943196 3.630183 2.653545 3.755686 1.408119 2.454638 3.286029 4.781845 4.779569 4.711716 3.283781 0.000000 3.758239 4.788159 6.958292 5.618267 3.744133 2.642931 2.447229 1.408157 4.799429 6.102282 3.274350 3.333224 4.619499 2.850253 0.000000 4.252013 5.697920 1.483578 4.653235 3.948311 5.589415 5.113162 5.919836 2.565959 1.544448 5.782673 6.718923 4.681975 5.773846 7.163715 0.000000 4.748430 5.085218 7.032167 4.952988 3.901145 4.326423 2.429778 2.816511 4.592345 6.110956 5.192124 5.172250 4.535459 1.415696 2.458542 7.040705 0.000000 4.749252 5.396088 7.480723 5.801889 4.322262 3.895577 2.809160 2.433253 5.212317 6.669533 4.575127 4.608064 5.080276 2.457408 1.415963 7.648959 1.416390 0.000000 5.907657 7.873025 1.476480 6.856112 5.749330 6.930989 6.537110 7.161900 4.311458 3.834599 6.647720 8.270414 6.823102 7.038011 8.173237 2.450795 8.060495 8.576536 0.000000 4.216259 6.585885 1.477999 6.291582 4.636457 5.155318 5.560654 5.813438 3.649761 3.051659 4.676398 6.352767 5.799862 6.491780 6.925153 2.473239 7.500454 7.690752 2.448086 0.000000 3.416451 4.171033 3.479126 2.727495 2.203837 4.473488 2.862871 4.102938 1.111613 2.201840 5.220377 5.632703 2.921849 3.084332 5.190407 2.896848 4.421879 5.311446 4.516640 4.421806 0.000000 2.655748 4.595423 2.558451 3.972445 2.156220 3.551432 2.733697 3.465970 1.104779 2.160728 3.844409 4.951965 3.549341 3.427471 4.571520 2.691314 4.534509 5.010903 3.806736 3.115107 1.764219 0.000000 2.467387 4.032271 2.842295 3.857915 2.703147 3.917661 4.121562 4.638380 2.162595 1.104446 4.294417 4.780282 3.333494 5.196007 6.014117 2.191075 6.452379 6.796099 4.243782 2.787781 3.091654 2.573929 0.000000 3.496158 3.908979 3.460266 2.834258 2.962493 4.986579 4.390839 5.328973 2.203075 1.108266 5.704878 5.762615 2.991210 5.118038 6.680913 2.162363 6.512561 7.181392 4.603642 4.039160 2.521829 3.088758 1.769476 0.000000 3.426977 5.621538 6.343548 6.867784 4.474656 2.190293 4.141480 2.905834 5.263126 5.976161 1.105701 2.810070 5.600710 5.244604 3.149085 6.855668 5.376715 4.490725 7.584323 5.647648 6.143047 4.793021 5.397664 6.778576 0.000000 2.661367 5.147633 5.321420 6.350716 4.034785 2.176056 4.342809 3.496553 4.616954 4.887597 1.104109 2.803018 5.099979 5.664417 4.325220 5.731894 6.206849 5.645723 6.628425 4.408445 5.664561 4.260938 4.090793 5.679460 1.790863 0.000000 2.706754 5.387533 4.609734 6.075195 3.570683 2.191792 3.487386 2.760413 3.892476 4.589044 1.103566 3.518328 4.988702 4.586332 3.442523 5.252398 5.019028 4.541692 5.812254 4.027163 4.782953 3.216768 4.145827 5.532797 1.796254 1.793996 0.000000 3.453353 4.170558 7.677820 6.060108 4.321699 2.192749 4.001945 2.835958 5.685149 6.388704 2.878868 1.106439 4.708173 5.086588 3.129018 7.687017 5.251718 4.425116 9.093193 7.176270 6.459846 5.725327 5.818829 6.814495 2.687943 3.260953 3.872124 0.000000 2.670037 2.419926 7.110924 4.506369 3.274752 2.176604 3.365968 2.799557 4.758305 5.330991 3.501719 1.101786 3.170927 4.497969 3.634385 6.787728 5.057651 4.699082 8.574619 6.810883 5.462738 5.132263 4.845046 5.514251 3.844747 3.760787 4.343263 1.806350 0.000000 2.763164 3.726945 6.868993 5.670941 3.996318 2.180534 4.329530 3.501407 5.193717 5.471963 2.746291 1.104398 4.296359 5.652092 4.346440 6.762405 6.209976 5.662942 8.318017 6.208932 6.131151 5.344062 4.689897 5.845865 3.063546 2.536062 3.773134 1.795215 1.789295 0.000000 4.294688 4.256694 5.892960 3.228214 2.950115 4.603024 2.185533 3.451630 3.235121 4.661166 5.646192 5.548296 3.322715 1.096027 3.946236 5.553545 2.183271 3.450500 6.882097 6.659936 2.679566 3.552421 5.278207 4.845133 6.215916 6.450752 5.381215 6.030565 5.218478 6.426022 0.000000 4.299930 5.458518 7.605044 6.555671 4.587970 2.931683 3.444599 2.182695 5.665408 6.865451 3.227394 3.345129 5.453658 3.946343 1.096099 7.912866 3.451586 2.183801 8.822271 7.388016 6.163873 5.364415 6.638553 7.489603 2.739426 4.234240 3.560679 2.818486 3.853203 4.269021 5.042314 0.000000 4.891944 6.187068 2.162136 5.233247 4.755690 6.290342 6.048296 6.797385 3.522786 2.179624 6.444087 7.280778 5.292065 6.785419 8.093136 1.122752 8.081768 8.659242 2.802309 2.761989 3.890886 3.737064 2.516085 2.457381 7.535270 6.220308 6.001586 8.296637 7.333654 7.175211 6.556476 8.796026 0.000000 4.940024 6.076396 2.097923 4.630231 4.325103 6.249909 5.353376 6.344681 2.833289 2.179164 6.557117 7.417549 4.948411 5.756222 7.519922 1.108999 7.026960 7.811144 2.576231 3.401417 2.719597 3.031290 3.099593 2.487474 7.601992 6.635054 5.969161 8.363905 7.394432 7.577318 5.343005 8.362375 1.791270 0.000000 5.783128 5.919119 7.729411 5.530498 4.818416 5.421034 3.425495 3.912163 5.358074 6.884756 6.259379 6.237090 5.332082 2.179289 3.447891 7.720667 1.095681 2.178769 8.641642 8.327744 4.996977 5.312981 7.336266 7.228362 6.413366 7.283118 6.026149 6.280287 6.064041 7.285744 2.512624 4.352067 8.783480 7.571227 0.000000 5.784803 6.387592 8.440944 6.835552 5.416698 4.809650 3.904894 3.428135 6.281187 7.747251 5.341821 5.399797 6.139572 3.446557 2.179610 8.683404 2.178025 1.095758 9.478920 8.629228 6.345993 6.022045 7.866010 8.272843 5.068181 6.426302 5.315332 5.031295 5.531562 6.450883 4.350687 2.513334 9.707639 8.825386 2.502709 0.000000 4.507559 2.527256 6.588158 1.020214 3.441235 5.481343 4.176748 5.268761 3.926245 4.206666 6.844260 5.712993 2.069903 4.380973 6.328063 5.470451 5.608948 6.466306 7.740123 7.196488 3.695167 4.988764 4.650209 3.505885 7.659691 7.139585 6.992234 6.565595 4.897535 6.172338 3.933115 7.238815 5.931681 5.406611 6.104789 7.454460 0.000000 4.001224 3.234355 5.123625 1.017255 2.683057 5.113057 3.479038 4.782531 2.553543 3.030910 6.257824 5.809338 2.117193 3.596736 5.889448 4.087655 4.970780 5.959113 6.178773 5.946899 2.041051 3.580490 3.786067 2.544787 7.153224 6.624386 6.136403 6.688686 5.262882 6.305956 2.983789 6.884273 4.744418 3.871871 5.458375 6.991881 1.758455 0.000000 6.314284 8.026193 2.122309 6.721487 5.895857 7.361154 6.598360 7.392167 4.373017 4.060137 7.238337 8.729918 6.885937 6.891251 8.359977 2.678833 7.915394 8.590072 1.105116 3.401518 4.298595 3.960903 4.710650 4.692241 8.169772 7.343069 6.383374 9.551433 8.937646 8.886327 6.583341 9.104272 3.155325 2.320925 8.376326 9.478420 7.576343 5.925657 0.000000 6.542004 8.418249 2.180186 7.419538 6.477046 7.653311 7.414380 8.028185 5.062058 4.280207 7.352761 8.900916 7.423676 7.989167 9.108553 2.797115 9.071121 9.581232 1.120753 2.799597 5.308377 4.694719 4.588348 4.910076 8.318277 7.188656 6.592537 9.774202 9.191142 8.833430 7.807051 9.732719 2.686208 2.988857 9.675910 10.508984 8.237612 6.768209 1.799603 0.000000 6.298680 8.504302 2.121541 7.626869 6.250558 7.131338 6.860068 7.335713 4.901660 4.636090 6.638398 8.531207 7.477523 7.345025 8.219333 3.405084 8.222387 8.624152 1.104919 2.672621 5.156693 4.184522 4.932200 5.515641 7.475179 6.650982 5.707512 9.262109 8.951972 8.589821 7.293952 8.785320 3.812124 3.587319 8.794707 9.450223 8.557366 6.973793 1.788351 1.798788 0.000000 4.823320 7.388707 2.117293 7.163699 5.306476 5.507097 6.004485 6.106206 4.375426 4.040965 4.756443 6.772906 6.611071 6.882269 7.060474 3.418411 7.737353 7.816947 2.638006 1.104792 5.105919 3.618080 3.794605 5.074986 5.593429 4.534332 3.968351 7.476536 7.358669 6.651440 7.132621 7.429445 3.765954 4.206801 8.543818 8.671052 8.106932 6.800636 3.638064 3.070183 2.382225 0.000000 4.856059 7.049037 2.175379 6.799147 5.367460 5.882708 6.447538 6.695959 4.417271 3.473949 5.414011 6.920007 6.347780 7.434611 7.867133 2.786022 8.502923 8.694213 2.819326 1.120406 5.186926 4.071647 3.077902 4.278915 6.389930 4.953256 4.902963 7.793671 7.349768 6.621515 7.562102 8.296719 2.602813 3.763622 9.346292 9.652551 7.625756 6.491270 3.833651 2.711869 3.156567 1.800603 0.000000 3.214185 5.706782 2.130598 5.718023 3.855004 4.122374 4.798398 4.920116 3.177721 2.721235 3.685565 5.266308 5.034789 5.878482 6.079399 2.752884 6.874992 6.961270 3.401502 1.103235 4.134957 2.712497 2.177034 3.736773 4.702344 3.380845 3.178116 6.099752 5.751189 5.106150 6.169192 6.501194 3.146541 3.758894 7.783272 7.917922 6.620043 5.528317 4.228815 3.835121 3.644421 1.784097 1.801119 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:11,12,19,20,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,19.1/rA:44OO1NNCCC3C3CCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s4s5;s7;s8;s3s10;s14;s15s17;s3;s3;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s4;s4;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4512332 0.2230890 0.2110710 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= 14196 NPrTT= 71368 LenC2= 12858 LenP2D= 40816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.447444124756 -882.586331113672 -0.138886988916 -882.670196236170 -0.083865122498 -881.984483607238 0.685712628931 -882.832214584566 -0.847730977328 -882.882037574688 -0.049822990122 -882.886096753706 -0.004059179018 -882.886191691192 -0.000094937486 -882.886225658014 -0.000033966823 -882.886287455845 -0.000061797830 -882.886284353651 0.000003102194 -882.886288561251 -0.000004207600 -882.886288460639 0.000000100613 -882.886288602120 -0.000000141481 -882.886288604810 -0.000000002690 -882.886288604991 -0.000000000181 -882.886288605003 -0.000000000012 -882.886288604987 0.000000000016 -882.886288605 18 8.783853047143e+02 -5.352071814337e+03 1.943147077530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410952. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.41D+02 5.33D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.95D+01 2.09D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.82D-01 2.95D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 6.32D-05 5.53D-04. 66 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 8.50D-09 9.72D-06. 5 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.76D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.01D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 601 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.573 18.718 184.819 -9.408 13.488 180.570 307.196 54.560 323.026 -14.036 42.397 334.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4545.500S 2017-11-20T08:20:24.000+01:00 -18.75104 -18.73045 -14.02308 -13.98489 -10.00037 -9.96680 -9.95614 -9.91589 -9.91540 -9.91156 -9.91126 -9.90940 -9.90922 -9.90896 -9.90719 -9.90226 -9.89634 -9.88814 -9.88052 -9.86623 -0.94916 -0.92221 -0.83050 -0.82782 -0.78151 -0.73456 -0.70302 -0.69098 -0.66981 -0.64229 -0.63068 -0.61063 -0.59809 -0.56325 -0.55872 -0.54590 -0.52148 -0.50908 -0.50227 -0.49038 -0.44145 -0.43578 -0.42605 -0.42483 -0.41215 -0.40467 -0.40207 -0.39110 -0.38379 -0.37745 -0.37137 -0.37009 -0.35662 -0.34859 -0.34216 -0.33877 -0.33538 -0.32920 -0.32535 -0.32162 -0.31712 -0.31525 -0.31450 -0.29657 -0.29274 -0.29189 -0.28567 -0.28498 -0.26009 -0.23045 -0.22871 -0.22100 -0.20564 -0.18995 -0.15649 -0.04521 -0.03984 -0.01546 0.04220 0.06281 0.07719 0.08622 0.09130 0.09617 0.09865 0.10383 0.10773 0.11108 0.11659 0.12796 0.13225 0.13360 0.13611 0.14385 0.14587 0.14760 0.15206 0.15507 0.16527 0.16555 0.17133 0.17919 0.18482 0.18985 0.19307 0.19665 0.19857 0.19868 0.20270 0.20417 0.21373 0.21715 0.22550 0.23157 0.23425 0.23985 0.24728 0.25402 0.25686 0.26556 0.26639 0.27391 0.27813 0.28424 0.28734 0.29974 0.30094 0.31090 0.32364 0.33123 0.33790 0.34445 0.35060 0.35514 0.35821 0.36635 0.36861 0.36968 0.38133 0.38610 0.39313 0.39844 0.40283 0.40782 0.41279 0.41713 0.42109 0.43613 0.44460 0.44570 0.45678 0.46268 0.46489 0.47869 0.48320 0.49411 0.50319 0.51260 0.51639 0.52224 0.53833 0.55225 0.55881 0.56181 0.59041 0.60959 0.62385 0.62535 0.62871 0.66534 0.67460 0.69708 0.72080 0.73820 0.74241 0.76113 0.79232 0.81916 0.82462 0.83342 0.84539 0.85837 0.87761 0.90527 0.92099 0.92541 0.93420 0.93703 0.94891 0.95134 0.96445 0.96564 0.98418 1.00455 1.01463 1.02404 1.02974 1.03959 1.05778 1.07848 1.08941 1.09306 1.10561 1.11415 1.12848 1.14091 1.15146 1.15852 1.16287 1.17503 1.19880 1.20384 1.23088 1.24536 1.25422 1.28424 1.29981 1.30887 1.32042 1.33744 1.35308 1.36851 1.41685 1.46111 1.49604 1.52254 1.74343 1.87386 22.32491 22.49210 22.52113 22.53938 22.57630 22.58742 22.59965 22.60329 22.63400 22.65187 22.67057 22.68362 22.69406 22.71146 22.72545 22.81210 31.45586 31.52667 41.57382 41.63083 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 O O 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 H H H H H H H H -0.329688 -0.244597 -0.093053 -0.615551 0.141665 0.178466 0.246262 0.262480 -0.469878 -0.433078 -0.715995 -0.710141 0.167247 -0.403166 -0.422992 -0.359670 -0.237299 -0.236385 -0.605484 -0.637348 0.165271 0.275230 0.257990 0.202830 0.200941 0.231245 0.229749 0.190645 0.289268 0.220467 0.232805 0.242778 0.191740 0.196196 0.225268 0.226056 0.330745 0.319408 0.220752 0.186556 0.221086 0.215852 0.187703 0.257623 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 O O N N C C C C C C C C C C C C C C C C -0.329688 -0.244597 -0.093053 0.034602 0.141665 0.178466 0.246262 0.262480 -0.029377 0.027741 -0.054060 -0.009760 0.167247 -0.170361 -0.180213 0.028266 -0.012031 -0.010329 0.022910 0.023830 0.00000 7.54998318e-01 2.35167332e-01 1.27102589e+00 1.98573298e+02 1.87181647e+01 1.84818643e+02 -9.40782978e+00 1.34883151e+01 1.80570183e+02 -6.1887 -0.0002 0.0003 0.0007 5.5555 9.4714 24.5389 32.9875 53.3593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4067 32.9515 53.3527 59.6015 79.9061 83.9586 112.6224 114.9382 120.8894 170.9323 195.5635 204.9711 219.7096 231.9535 246.5290 254.3706 279.2283 287.0128 305.8792 311.8469 320.3017 349.9567 352.8573 373.5218 413.6291 420.4388 464.6771 478.8669 495.5688 515.6557 522.1899 545.3777 556.2285 585.5919 599.6108 638.2463 699.0468 710.5094 718.0906 736.2990 761.3750 765.0958 785.9420 833.3229 867.3666 881.2081 910.9214 924.3946 933.8983 941.5304 945.4676 977.9522 984.0681 996.7716 1023.1561 1036.8528 1045.2161 1060.7657 1074.0133 1075.0012 1085.2262 1098.2349 1106.2826 1129.8334 1138.8325 1152.3010 1162.4996 1172.2474 1193.2375 1203.6742 1223.7465 1249.3493 1264.9478 1274.4494 1290.2509 1293.8205 1299.2300 1317.6877 1359.6859 1366.7341 1372.9168 1389.1188 1390.3140 1418.8910 1441.5613 1441.8193 1447.4626 1459.6258 1461.1695 1462.3849 1465.7504 1471.8936 1474.5187 1477.3138 1478.1088 1487.5555 1488.5291 1496.2158 1583.0286 1597.7868 1614.8232 1639.4030 2826.6531 2844.6040 2861.5210 2952.6665 2980.7852 2985.4921 2991.6658 2993.8149 3014.6470 3027.3910 3048.5302 3066.2016 3074.1910 3076.4123 3084.1338 3084.7772 3095.0935 3110.2467 3121.7953 3127.9308 3142.1873 3161.8239 3516.6600 3672.8367 3.6387 4.5950 5.6212 2.6117 3.8013 3.5917 3.5941 3.7633 4.4458 3.2155 1.0455 2.0881 1.4444 1.2382 1.3413 2.5658 2.0045 2.6306 2.3175 2.8310 3.1066 2.4763 2.1704 3.3738 2.7843 2.6376 3.0614 2.2548 1.5998 2.7386 4.2754 2.8411 3.4711 2.5511 2.2953 3.0134 5.3701 4.1382 3.0403 2.1542 1.4187 3.3914 2.4312 2.5735 1.4973 1.9697 3.0221 1.9374 2.2239 1.4355 2.7650 2.3030 1.3253 1.3044 2.2832 1.5344 2.1142 2.2449 2.8037 1.9675 1.8822 1.6314 2.2435 1.9954 1.5033 1.7749 1.8706 1.0868 3.9312 2.2589 1.8868 1.8672 1.9391 1.6486 1.4251 1.6003 2.7574 2.1473 1.5034 1.3565 1.2093 1.4970 3.4873 1.1423 1.8542 1.3149 1.0631 1.1028 1.4448 1.0708 1.0512 1.1423 1.4102 1.0620 1.0885 1.0580 1.0740 1.0668 1.5205 7.1622 6.4027 3.4571 1.0696 1.0575 1.0573 1.0685 1.0356 1.0352 1.0874 1.0646 1.0716 1.0727 1.0888 1.0989 1.1008 1.0990 1.1002 1.0993 1.1010 1.1006 1.0855 1.0894 1.0943 1.1003 1.0447 1.1037 0.0013 0.0029 0.0094 0.0055 0.0143 0.0149 0.0269 0.0293 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