Gaussian 09 GINC-KIMIK2103 CBGUSER 000154686 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1618999999999 0 1 AuxInfo=1/0/N:17,13,14,11,16,15,7,10,8,9,6,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s9;s8s10;s1s2s5;s7;s1;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16882.inp" -scrdir="/scratch/" chk=000154686.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154686 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 11 13 13 13 14 14 14 15 15 16 17 17 17 6 12 14 8 12 9 15 10 16 12 26 27 7 8 9 13 11 10 11 18 19 20 21 22 23 24 16 17 25 28 29 30 1.3704 1.3674 1.447 1.3751 1.3145 1.3434 1.345 1.3436 1.3448 1.3543 1.0127 1.0154 1.3934 1.3866 1.3947 1.4967 1.4032 1.4101 1.3968 1.0871 1.0946 1.0943 1.0934 1.0924 1.0913 1.0891 1.3684 1.4881 1.0833 1.0947 1.0946 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 8 9 10 12 12 26 1 1 7 6 6 9 2 2 6 3 3 7 4 4 9 8 8 10 1 1 2 7 7 7 19 19 20 1 1 1 22 22 23 3 3 16 4 4 15 15 15 15 28 28 29 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 14 14 12 15 16 26 27 27 7 8 8 9 13 13 6 11 11 7 10 10 9 11 11 10 18 18 2 5 5 19 20 21 20 21 21 22 23 24 23 24 24 16 17 17 15 25 25 28 29 30 29 30 30 107.6453 126.3195 126.0351 104.9573 117.9591 117.915 125.1447 120.3375 114.4877 132.6485 104.547 122.8045 118.2165 122.0848 119.6987 110.934 130.4831 118.583 119.1762 120.4894 120.3344 120.5714 119.4003 120.0283 120.0334 119.6708 120.2959 111.9164 119.6103 128.4734 113.33 110.2214 110.954 106.8203 105.2271 110.0984 108.3637 108.9783 112.0284 111.7058 109.1503 106.6474 121.5308 117.6373 120.8319 121.5344 115.7678 122.6978 110.3904 110.3939 111.0293 109.0337 107.9559 107.9564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 6 6 14 14 6 6 6 12 12 12 12 12 8 8 15 15 9 9 16 16 10 10 26 26 27 27 1 1 8 8 1 1 7 7 6 6 13 13 6 6 6 9 9 9 2 2 6 6 3 3 7 7 4 4 9 9 3 3 17 17 3 3 3 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 6 6 6 6 12 12 12 12 14 14 14 14 14 14 8 8 12 12 9 9 15 15 10 10 16 16 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 17 17 7 8 7 8 2 5 2 5 22 23 24 22 23 24 6 11 1 5 7 10 16 17 9 11 15 25 1 2 1 2 9 13 9 13 2 11 2 11 3 10 3 10 19 20 21 19 20 21 10 18 10 18 4 11 4 11 8 18 8 18 4 25 4 25 28 29 30 28 29 30 -179.9478 0.0275 0.0002 179.9755 -0.0428 179.9438 -179.991 -0.0045 -71.8832 49.869 167.6408 108.0556 -130.1923 -12.4204 -0.0199 179.9546 0.0381 -179.947 179.9702 0.0045 -0.0095 -179.9771 -0.0285 -179.984 0.0239 -179.9937 -2.5904 177.3937 179.5173 -0.4986 179.9716 -0.042 0.0 179.9864 -0.0052 -179.9831 179.9732 -0.0046 -179.9658 0.0 0.0474 -179.9868 169.3026 -71.0472 51.1744 -10.7111 108.939 -128.8394 -179.9635 0.0149 0.0093 179.9878 0.0149 179.9701 -179.9505 0.0047 179.9463 -0.032 -0.0095 -179.9878 -0.0049 -179.9861 179.9618 -0.0195 119.6257 -119.7516 -0.0615 -60.3422 60.2805 179.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7487 LenP2D= 25218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.62D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00142 0.00306 0.00539 0.00905 0.01618 0.01683 0.01756 0.01962 0.02076 0.02103 0.02113 0.02153 0.02166 0.02196 0.02260 0.02403 0.02442 0.02457 0.02506 0.02968 0.07012 0.07255 0.07293 0.07437 0.07544 0.07763 0.12133 0.14399 0.15802 0.15881 0.15983 0.16001 0.16005 0.16016 0.16039 0.16133 0.16303 0.16564 0.17595 0.20447 0.22947 0.23319 0.23600 0.24100 0.24966 0.25010 0.25050 0.25577 0.25975 0.27265 0.32185 0.32850 0.33559 0.34045 0.34219 0.34262 0.34282 0.34294 0.34424 0.34587 0.35164 0.35357 0.35603 0.35610 0.37664 0.39185 0.39583 0.41994 0.43319 0.44975 0.45236 0.46317 0.46797 0.47260 0.49107 0.50229 0.52286 0.53530 0.55536 0.56288 0.57136 0.58635 0.60222 RFO step: Lambda=-1.84669827D-08. 1 2 3 0.00124818 0.00000245 0.00000000 0.00000470 0.00000408 0.00000408 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 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 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 2.68592 2.66506 2.76857 2.66465 2.53754 2.62926 2.54891 2.63491 2.53761 2.60014 1.91682 1.92026 2.65103 2.75837 2.72661 2.86856 2.63673 2.76307 2.68367 2.06333 2.08070 2.09192 2.09223 2.09270 2.07050 2.09286 2.72677 2.85781 2.07293 2.09098 2.09084 2.08101 1.85655 2.27127 2.15535 1.82127 2.06820 2.04471 2.14745 2.04382 2.09185 2.31364 1.81654 2.15301 2.01437 2.18892 2.07989 1.93741 2.23719 2.10859 2.06658 2.09567 2.12094 2.10208 2.07092 2.11019 2.05926 2.12948 2.09444 1.99301 2.12150 2.16868 1.88783 1.95784 1.95824 1.88554 1.88329 1.88843 1.93675 1.91918 1.93863 1.88155 1.90388 1.88213 2.10605 2.06828 2.10886 2.14966 2.03893 2.09460 1.94284 1.94336 1.91300 1.86923 1.89667 1.89733 3.13947 -0.00097 -0.00768 3.13507 0.00064 3.14081 -3.13586 0.00430 -2.09069 -0.01058 2.07143 1.04451 3.12462 -1.07656 -0.00067 3.14151 0.00002 -3.14010 3.14113 -0.00051 0.00038 -3.14073 0.00022 3.14156 -0.00037 3.14149 0.01353 -3.12964 -3.13985 0.00017 3.14104 -0.00117 -0.00189 3.13909 0.00104 -3.14108 -3.13953 0.00153 -3.14071 0.00093 0.00146 -3.14009 -3.13127 -1.05346 1.07665 0.00970 2.08751 -2.06558 3.14092 -0.00070 -0.00004 3.14153 0.00021 -3.14111 -3.14143 0.00043 3.14098 -0.00059 -0.00087 3.14074 0.00007 3.14138 3.14117 -0.00070 2.09125 -2.10749 -0.00755 -1.04987 1.03459 3.13453 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00021 -0.00233 -0.00250 -0.00246 -0.00219 -0.00236 -0.00232 0.00000 0.00007 -0.00011 0.00018 -0.00006 -0.00001 0.00003 0.00007 0.00004 0.00007 -0.00002 -0.00007 0.00409 0.00377 0.00034 0.00002 -0.00010 -0.00003 -0.00010 -0.00003 0.00011 0.00004 0.00011 0.00004 0.00013 0.00008 0.00007 0.00002 0.00063 0.00068 0.00077 0.00070 0.00075 0.00084 -0.00004 -0.00013 0.00004 -0.00005 -0.00002 -0.00005 0.00003 0.00000 -0.00009 0.00000 -0.00006 0.00003 -0.00002 0.00003 -0.00006 -0.00001 0.00005 0.00005 0.00006 0.00009 0.00010 0.00010 0.00003 0.00000 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00007 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00008 -0.00006 0.00006 -0.00007 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00007 0.00003 -0.00010 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00002 -0.00016 0.00012 0.00005 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00010 -0.00009 0.00130 0.00112 0.00007 -0.00008 -0.00103 -0.00119 -0.00242 -0.00249 -0.00236 -0.00103 -0.00110 -0.00098 -0.00004 0.00000 -0.00002 0.00014 0.00003 0.00003 0.00003 0.00005 0.00004 0.00000 0.00003 -0.00003 0.00077 0.00060 -0.00008 -0.00025 0.00001 -0.00003 0.00022 0.00019 0.00008 0.00004 -0.00008 -0.00012 -0.00015 -0.00014 -0.00011 -0.00011 0.00000 0.00002 0.00006 -0.00003 -0.00002 0.00002 -0.00011 0.00001 -0.00007 0.00005 -0.00007 -0.00003 -0.00007 -0.00003 0.00018 0.00006 0.00014 0.00002 -0.00007 -0.00001 -0.00008 -0.00002 0.00033 0.00033 0.00031 0.00035 0.00034 0.00032 0.00008 -0.00012 0.00003 -0.00003 0.00002 0.00005 -0.00002 0.00005 -0.00003 0.00003 0.00003 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00005 -0.00004 -0.00005 0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00003 -0.00003 -0.00006 0.00009 -0.00006 -0.00003 -0.00002 0.00007 -0.00005 0.00004 -0.00006 0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00006 -0.00009 0.00007 0.00002 0.00006 -0.00012 0.00005 -0.00012 0.00000 0.00007 -0.00014 0.00009 0.00009 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00006 -0.00025 0.00126 0.00107 0.00026 -0.00018 -0.00096 -0.00140 -0.00475 -0.00499 -0.00482 -0.00322 -0.00346 -0.00330 -0.00004 0.00007 -0.00013 0.00032 -0.00003 0.00002 0.00006 0.00012 0.00008 0.00007 0.00001 -0.00010 0.00486 0.00437 0.00027 -0.00022 -0.00009 -0.00006 0.00012 0.00016 0.00019 0.00008 0.00002 -0.00008 -0.00002 -0.00007 -0.00005 -0.00010 0.00064 0.00070 0.00083 0.00067 0.00073 0.00086 -0.00015 -0.00012 -0.00003 0.00000 -0.00009 -0.00009 -0.00004 -0.00004 0.00009 0.00006 0.00008 0.00005 -0.00008 0.00003 -0.00014 -0.00003 0.00038 0.00038 0.00036 0.00043 0.00044 0.00042 2.68599 2.66493 2.76860 2.66462 2.53756 2.62932 2.54888 2.63495 2.53759 2.60017 1.91685 1.92027 2.65108 2.75838 2.72660 2.86855 2.63674 2.76305 2.68363 2.06334 2.08068 2.09192 2.09228 2.09266 2.07045 2.09288 2.72681 2.85782 2.07293 2.09098 2.09085 2.08102 1.85657 2.27126 2.15535 1.82123 2.06821 2.04470 2.14748 2.04380 2.09179 2.31372 1.81648 2.15298 2.01436 2.18899 2.07984 1.93745 2.23712 2.10861 2.06658 2.09564 2.12097 2.10211 2.07089 2.11019 2.05926 2.12947 2.09445 1.99305 2.12151 2.16862 1.88774 1.95791 1.95825 1.88560 1.88317 1.88849 1.93663 1.91919 1.93870 1.88142 1.90396 1.88222 2.10606 2.06830 2.10882 2.14966 2.03893 2.09460 1.94285 1.94335 1.91300 1.86924 1.89668 1.89731 3.13941 -0.00122 -0.00641 3.13614 0.00090 3.14062 -3.13682 0.00290 -2.09544 -0.01557 2.06660 1.04129 3.12116 -1.07985 -0.00071 3.14158 -0.00012 -3.13978 3.14110 -0.00049 0.00045 -3.14061 0.00030 -3.14156 -0.00036 3.14140 0.01838 -3.12527 -3.13958 -0.00005 3.14094 -0.00123 -0.00177 3.13924 0.00123 -3.14100 -3.13951 0.00144 -3.14072 0.00087 0.00141 -3.14018 -3.13063 -1.05276 1.07748 0.01036 2.08823 -2.06471 3.14077 -0.00082 -0.00007 3.14153 0.00012 -3.14120 -3.14147 0.00039 3.14107 -0.00053 -0.00079 3.14080 -0.00002 3.14141 3.14103 -0.00073 2.09162 -2.10710 -0.00718 -1.04943 1.03503 3.13495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.006720 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058426e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 11 13 13 13 14 14 14 15 15 16 17 17 17 6 12 14 8 12 9 15 10 16 12 26 27 7 8 9 13 11 10 11 18 19 20 21 22 23 24 16 17 25 28 29 30 1.4213 1.4103 1.4651 1.4101 1.3428 1.3913 1.3488 1.3943 1.3428 1.3759 1.0143 1.0162 1.4029 1.4597 1.4429 1.518 1.3953 1.4622 1.4201 1.0919 1.1011 1.107 1.1072 1.1074 1.0957 1.1075 1.4429 1.5123 1.0969 1.1065 1.1064 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 8 9 10 12 12 26 1 1 7 6 6 9 2 2 6 3 3 7 4 4 9 8 8 10 1 1 2 7 7 7 19 19 20 1 1 1 22 22 23 3 3 16 4 4 15 15 15 15 28 28 29 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 14 14 12 15 16 26 27 27 7 8 8 9 13 13 6 11 11 7 10 10 9 11 11 10 18 18 2 5 5 19 20 21 20 21 21 22 23 24 23 24 24 16 17 17 15 25 25 28 29 30 29 30 30 106.3727 130.1342 123.4923 104.3509 118.4993 117.1534 123.04 117.1025 119.8541 132.5616 104.08 123.3584 115.4152 125.4159 119.169 111.0052 128.1814 120.8134 118.4062 120.0728 121.521 120.4403 118.6549 120.9048 117.9872 122.0101 120.0027 114.1911 121.5528 124.256 108.1648 112.176 112.1988 108.0334 107.9046 108.1992 110.9674 109.961 111.0752 107.8051 109.0842 107.838 120.6678 118.5034 120.8287 123.1664 116.8218 120.0118 111.3164 111.3461 109.6069 107.0991 108.6713 108.7088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 6 6 14 14 6 6 6 12 12 12 12 12 8 8 15 15 9 9 16 16 10 10 26 26 27 27 1 1 8 8 1 1 7 7 6 6 13 13 6 6 6 9 9 9 2 2 6 6 3 3 7 7 4 4 9 9 3 3 17 17 3 3 3 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 6 6 6 6 12 12 12 12 14 14 14 14 14 14 8 8 12 12 9 9 15 15 10 10 16 16 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 17 7 8 7 8 2 5 2 5 22 23 24 22 23 24 6 11 1 5 7 10 16 17 9 11 15 25 1 2 1 2 9 13 9 13 2 11 2 11 3 10 3 10 19 20 21 19 20 21 10 18 10 18 4 11 4 11 8 18 8 18 4 25 4 25 28 29 30 28 29 179.8784 -0.0554 -0.4398 179.6264 0.0367 179.9549 -179.6716 0.2466 -119.7877 -0.6064 118.6839 59.8462 179.0275 -61.6822 -0.0383 179.995 0.001 -179.9147 179.9733 -0.0294 0.022 -179.9506 0.0128 -180.002 -0.021 179.9944 0.7751 -179.3152 -179.9001 0.0096 179.9682 -0.0668 -0.1086 179.8564 0.0596 -179.9709 -179.8821 0.0874 -179.9493 0.0535 0.0834 -179.9139 -179.4083 -60.3586 61.6874 0.5555 119.6052 -118.3488 179.9613 -0.04 -0.0025 179.9962 0.0122 -179.9726 -179.9906 0.0246 179.965 -0.0337 -0.0499 179.9514 0.0038 179.9879 179.9758 -0.0401 119.8196 -120.7501 -0.4323 -60.153 59.2774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:17,13,14,11,16,15,7,10,8,9,6,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s9;s8s10;s1s2s5;s7;s1;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222524 0.000000 4.879211 5.505402 0.000000 5.447520 4.882918 2.775100 0.000000 2.352442 2.403574 7.109215 7.113173 0.000000 1.370419 2.275118 3.619327 4.109299 3.489894 0.000000 2.531252 3.600249 2.361508 3.660670 4.820713 1.393443 0.000000 2.180649 1.375139 4.148190 3.646993 3.466499 1.386586 2.440872 0.000000 3.727216 4.164238 1.343411 2.391856 5.858476 2.392609 1.394695 2.804795 0.000000 4.108000 3.749202 2.390697 1.343621 5.861186 2.765707 2.433118 2.425300 1.410100 0.000000 3.509553 2.522974 3.659353 2.366253 4.820363 2.398596 2.813505 1.403188 2.431232 1.396835 0.000000 1.367424 1.314507 5.812347 5.772839 1.354291 2.209971 3.587043 2.133550 4.534929 4.509443 3.515018 0.000000 3.127739 4.794793 2.794016 4.892520 5.460549 2.529298 1.496691 3.816251 2.500728 3.801216 4.310156 4.436065 0.000000 1.447042 3.612618 5.470270 6.581690 2.887853 2.514171 3.174674 3.595118 4.548544 5.243792 4.859383 2.508360 3.067842 0.000000 6.025955 6.301630 1.344979 2.367667 8.148773 4.696300 3.582007 4.928206 2.303905 2.689583 4.086267 6.812997 4.138728 6.745020 0.000000 6.261393 6.043253 2.367796 1.344783 8.150389 4.890993 4.085122 4.728637 2.690514 2.303385 3.585392 6.796330 5.008236 7.217976 1.368400 0.000000 7.302599 7.755070 2.424909 3.729546 9.507838 6.022839 4.785736 6.379933 3.657505 4.177655 5.574346 8.191559 4.987753 7.857107 1.488082 2.484792 0.000000 4.338917 2.835909 4.545802 2.615144 5.239096 3.385187 3.900614 2.158926 3.419154 2.159869 1.087112 4.047110 5.397267 5.750324 4.738408 3.954085 6.204711 0.000000 4.189302 5.714577 2.373723 4.910335 6.530681 3.444796 2.176170 4.611893 2.637325 4.042611 4.843738 5.468882 1.094564 4.127316 3.643748 4.731552 4.224264 5.911304 0.000000 3.275899 5.062496 3.421929 5.473438 5.493967 2.915389 2.137709 4.207447 3.148587 4.380152 4.801170 4.582766 1.094299 2.999017 4.724952 5.596704 5.507794 5.867817 1.757489 0.000000 3.039719 4.919748 3.632149 5.615299 5.236870 2.798301 2.146147 4.130290 3.272828 4.475504 4.814278 4.368189 1.093359 2.673116 4.953005 5.794371 5.770360 5.881276 1.738432 1.793101 0.000000 2.069606 4.144357 5.481956 6.771881 3.493092 2.890871 3.324039 4.022158 4.672602 5.465065 5.199225 3.121786 3.012651 1.092392 6.768740 7.321822 7.805355 6.118080 3.949968 3.218882 2.264544 0.000000 2.076515 4.217921 5.187388 6.590957 3.721367 2.765194 3.065149 3.981102 4.427142 5.291597 5.110252 3.248642 2.649552 1.091278 6.490913 7.091029 7.499016 6.066385 3.670038 2.228784 2.488754 1.807205 0.000000 2.112405 3.945867 6.530950 7.500819 2.509096 3.395642 4.215171 4.262862 5.567894 6.157855 5.613330 2.671493 4.125494 1.089099 7.792634 8.211845 8.923683 6.405925 5.177615 3.930768 3.702593 1.777647 1.748714 0.000000 7.306373 6.936510 3.360852 2.061252 9.122587 5.937806 5.168016 5.668519 3.773562 3.264211 4.426108 7.772452 6.068363 8.293711 2.155882 1.083348 2.740868 4.594160 5.728510 6.641849 6.851406 8.394686 8.168332 9.279621 0.000000 2.638069 3.322354 7.517072 7.833556 1.012728 3.954474 5.165957 4.223713 6.344443 6.536371 5.616683 2.106834 5.540105 2.624549 8.648049 8.785376 9.940186 6.134771 6.619733 5.488802 5.184848 3.180281 3.464633 1.916703 9.795177 0.000000 3.275820 2.689351 7.864948 7.566759 1.015425 4.272427 5.647403 3.965750 6.570414 6.390289 5.211718 2.062616 6.403276 3.903220 8.823198 8.693576 10.226737 5.435452 7.461947 6.451287 6.209739 4.477516 4.717268 3.468893 9.614095 1.705639 0.000000 7.930967 8.285881 3.146146 4.073372 10.096273 6.642332 5.450166 6.922490 4.292661 4.671589 6.043761 8.775563 5.690348 8.517638 2.132557 2.801681 1.094671 6.590489 4.904363 6.335734 6.349640 8.365171 8.255007 9.597069 2.799114 10.550216 10.788930 0.000000 7.932649 8.287275 3.146881 4.073458 10.098479 6.643679 5.451405 6.923614 4.293413 4.672008 6.044431 8.777356 5.691670 8.519637 2.132556 2.801305 1.094611 6.591011 4.972839 6.057703 6.570564 8.574599 8.084866 9.558951 2.798213 10.558971 10.789945 1.782702 0.000000 7.255983 8.015907 2.510623 4.507882 9.549618 6.074257 4.732719 6.656185 3.852354 4.686057 6.052951 8.282585 4.598860 7.611904 2.140708 3.390471 1.094931 6.812299 3.684278 5.065555 5.336120 7.500805 7.169902 8.680895 3.799504 9.876281 10.343129 1.770930 1.770888 0.000000 1.2492193 0.2977035 0.2415322 -10.00629 -9.95405 -9.93614 -9.93059 -9.92259 -9.92142 -9.92140 -9.91852 -9.90749 -9.88463 -9.88100 -9.87994 -0.97949 -0.90361 -0.86183 -0.83835 -0.82617 -0.77592 -0.71055 -0.69626 -0.68474 -0.65051 -0.61618 -0.60934 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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2.863220 4.021658 1.107409 7.678181 8.119805 8.827010 6.434483 5.092387 3.954508 3.540982 0.000000 2.107810 4.415707 5.163463 6.698983 4.009284 2.755867 2.956106 4.108324 4.397233 5.350254 5.238037 3.422916 2.492943 1.095664 6.490254 7.144934 7.511635 6.232015 3.548439 2.215096 2.214293 1.780132 0.000000 2.130694 4.098150 6.403501 7.454987 2.967205 3.324484 4.052028 4.296483 5.427900 6.074160 5.604307 2.876776 3.998665 1.107492 7.665512 8.111868 8.811759 6.439671 5.065314 3.497820 3.950282 1.804131 1.780572 0.000000 7.442268 7.010595 3.410645 2.082268 9.225962 6.025324 5.288423 5.717033 3.845565 3.323850 4.500535 7.864909 6.172174 8.528296 2.206528 1.096945 2.788512 4.657090 5.697135 6.886388 6.873255 9.203258 8.241133 9.195913 0.000000 2.690050 3.324226 7.684432 7.935207 1.014338 4.038759 5.275520 4.275052 6.444414 6.597763 5.648605 2.108072 5.763351 2.649509 8.799338 8.891295 10.139528 6.161232 6.855562 5.593917 5.616425 2.477673 3.741487 2.493542 9.918792 0.000000 3.328206 2.602841 7.936797 7.540591 1.016157 4.312627 5.703719 3.930182 6.580588 6.338509 5.125895 2.049323 6.574342 3.953918 8.867922 8.672460 10.313991 5.338207 7.603529 6.554343 6.571197 3.915106 5.018645 3.938849 9.610122 1.757166 0.000000 8.101816 8.423313 3.197982 4.168210 10.282363 6.753586 5.576031 7.025859 4.390828 4.786077 6.180750 8.924505 5.784317 8.807969 2.174383 2.893125 1.106497 6.715935 4.922557 6.568687 6.301108 9.410556 8.201687 9.565950 2.851078 10.764808 10.883218 0.000000 8.109414 8.426705 3.203600 4.164652 10.288638 6.760048 5.583222 7.029380 4.395509 4.786825 6.181539 8.930157 5.793584 8.819080 2.174700 2.887723 1.106427 6.714541 4.928163 6.332471 6.560534 9.589794 8.217663 9.406989 2.840548 10.770655 10.888549 1.780012 0.000000 7.398459 8.139463 2.529841 4.597825 9.732136 6.152794 4.816486 6.742644 3.919643 4.781856 6.175236 8.413905 4.652033 7.884948 2.148813 3.471779 1.101225 6.924988 3.647323 5.270292 5.253320 8.567988 7.144411 8.548239 3.849122 10.085165 10.446169 1.793659 1.794023 0.000000 1.1728432 0.2869539 0.2315737 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7434 LenP2D= 24925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.14D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -737.573956641989 -737.621563435369 -0.047606793381 -737.785915463959 -0.164352028590 -737.794815312964 -0.008899849005 -737.846807176947 -0.051991863983 -737.849942545132 -0.003135368185 -737.850770757547 -0.000828212415 -737.850809339800 -0.000038582253 -737.850817789600 -0.000008449800 -737.850758314211 0.000059475389 -737.850758675903 -0.000000361692 -737.850758602740 0.000000073163 -737.850758765791 -0.000000163051 -737.850758779143 -0.000000013352 -737.850758780620 -0.000000001476 -737.850758780666 -0.000000000046 -737.850758780673 -0.000000000008 -737.850758780693 -0.000000000020 -737.850758781 18 7.359637514455e+02 -4.055884686416e+03 1.413163248379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92091974e+00 1.93248623e+00 1.22085833e-02 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 7 7 7 7 7 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 -0.014237928 0.039428549 -0.003851650 -0.014632008 -0.045744415 0.000134772 0.025879047 0.022785756 0.000059899 0.029795648 -0.029735421 0.000050088 -0.031580116 -0.010861424 0.000064832 0.030437928 0.034636971 0.000054731 -0.020199777 0.023420557 0.001939271 0.035465944 -0.044602129 -0.000372746 -0.010057882 0.006510791 -0.000159537 -0.018489691 -0.014322109 0.000026362 -0.026747544 -0.020138176 -0.000034413 -0.012355127 0.003817791 0.000726007 0.002755575 0.010465032 0.003576468 0.002976973 0.002292452 0.000509912 0.004005155 0.051676725 0.000034337 -0.009447508 -0.051927668 -0.000117107 0.005494275 0.007238825 0.000076013 0.002303453 -0.004045338 -0.000021078 0.006607516 -0.005592325 -0.001765168 -0.003274625 0.006758912 -0.005175959 -0.006968869 0.004794319 0.001893408 -0.001539285 0.010281010 0.003673082 0.001756415 0.007502014 -0.000637950 -0.007800245 -0.000688477 -0.000884791 0.008227169 -0.002630921 -0.000005678 0.004773461 0.003716270 0.000472328 0.005341224 -0.004925419 -0.000244584 0.007060639 -0.001837264 0.004149403 0.007073266 -0.001850428 -0.004157334 -0.002623081 0.003575541 -0.000012919 0.051927668 0.015983983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.882187127199 -737.882192294313 -0.000005167113 -737.882192280426 0.000000013887 -737.882192304701 -0.000000024275 -737.882192307703 -0.000000003002 -737.882192308199 -0.000000000496 -737.882192308257 -0.000000000058 -737.882192308268 -0.000000000011 -737.882192308 8 7.344081852045e+02 -4.002804658428e+03 1.387636573925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 2818572288 MDV= 2632065216 LenX= 2632065216 LenY= 2632026359 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -14.062354 -14.036183 -13.997240 -13.995344 -13.979348 -10.009336 -9.957702 -9.949128 -9.940721 -9.936177 -9.932615 -9.931061 -9.927369 -9.919364 -9.892232 -9.888857 -9.888272 -0.950736 -0.884262 -0.851799 -0.824651 -0.818434 -0.762954 -0.698718 -0.692903 -0.675474 -0.640481 -0.614331 -0.597000 -0.567716 -0.546882 -0.528803 -0.513206 -0.485829 -0.474780 -0.460717 -0.440255 -0.427790 -0.422188 -0.405311 -0.390677 -0.389832 -0.377331 -0.370650 -0.369142 -0.366915 -0.345345 -0.342661 -0.336405 -0.328393 -0.319196 -0.302856 -0.286197 -0.262217 -0.242632 -0.228321 -0.220809 -0.193359 -0.181381 -0.176781 -0.082577 -0.034771 -0.018814 0.018941 0.030069 0.055453 0.061087 0.083126 0.089354 0.094424 0.108871 0.120515 0.128180 0.131602 0.136752 0.142020 0.147348 0.153601 0.158914 0.162021 0.177283 0.186137 0.189083 0.193783 0.194161 0.208338 0.221524 0.226463 0.235276 0.248080 0.251472 0.257278 0.267265 0.268543 0.277529 0.286857 0.287603 0.293014 0.301398 0.304872 0.315137 0.315852 0.329113 0.338690 0.339412 0.343196 0.365734 0.368755 0.374253 0.382421 0.387395 0.411938 0.412370 0.422780 0.424161 0.427503 0.438441 0.445841 0.452726 0.457679 0.466306 0.466514 0.479335 0.506135 0.522594 0.529787 0.530796 0.543716 0.564926 0.579150 0.581764 0.598315 0.606757 0.633572 0.644468 0.657579 0.685392 0.690732 0.702779 0.730526 0.742050 0.759954 0.763967 0.800261 0.812247 0.859096 0.865904 0.884362 0.891220 0.911780 0.923425 0.924129 0.942563 0.972160 0.985018 0.988233 1.016947 1.018299 1.039656 1.066937 1.070536 1.106284 1.124056 1.129208 1.147047 1.155065 1.191472 1.203864 1.214013 1.229772 1.256764 1.285624 1.366084 1.376220 1.406454 1.413975 1.504151 1.524879 1.550088 22.310617 22.418235 22.461679 22.524722 22.595328 22.604785 22.619883 22.641947 22.654031 22.676971 22.739793 22.811416 31.449462 31.498238 31.551784 31.572927 31.581279 22.045575 22.046450 22.045939 22.045496 22.046625 15.956554 15.957147 15.953515 15.956032 15.953988 15.954000 15.952984 15.954284 15.954824 15.953029 15.955578 15.955502 1.798814 1.778930 1.954354 1.943858 2.074378 1.603536 1.649380 1.619888 1.579497 1.675467 1.534516 1.644920 1.619101 1.733563 1.493331 1.585652 1.502119 1.550549 1.550226 1.050981 1.394232 1.591658 1.518126 0.982168 1.195656 1.049750 1.334954 1.016536 1.527468 1.082126 1.213561 1.396745 1.490616 1.459507 1.286110 1.386967 1.456350 1.412445 1.921760 1.907787 1.515486 1.893834 1.539671 1.763452 1.632142 1.674519 1.960050 1.313296 1.928376 1.551750 1.349816 1.100440 1.317784 1.113443 1.344019 1.139940 1.244705 1.377623 1.560273 1.202281 1.205233 1.524401 1.533757 1.549873 1.814300 1.496782 1.253209 1.563771 1.915210 0.941114 1.376703 1.290598 1.624004 1.304794 1.225450 1.674355 1.820402 1.323881 1.384940 1.641941 1.617101 2.214921 1.865844 1.630070 1.403542 2.019273 2.251995 1.421974 1.924510 2.032450 1.368018 2.645838 2.004261 1.420618 2.105689 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15912 0.83110 0.81805 0.71181 0.96070 0.95512 1.18287 0.10864 0.08168 0.43735 1.15974 0.83033 0.88095 0.76228 0.90490 1.07991 0.94565 -0.03866 0.22579 0.32098 1.15975 0.83028 0.88607 0.75774 0.93007 1.16460 0.82799 -0.10430 0.30545 0.28724 1.15982 0.83021 0.89264 0.76946 0.93090 1.16808 0.80282 -0.11613 0.27725 0.27935 1.15900 0.83144 0.81442 0.73003 0.94902 0.99849 1.22206 0.17976 0.18998 0.55082 1.17433 0.81383 0.75656 0.38879 0.83236 0.91982 0.83698 -0.11379 -0.04674 0.21733 1.17432 0.81391 0.74648 0.41164 0.89741 0.89930 0.80170 -0.17739 -0.09279 0.21803 1.17436 0.81388 0.76275 0.40769 0.89297 0.89101 0.80845 -0.06653 0.06553 0.22952 1.17435 0.81386 0.75861 0.42936 0.88156 0.90079 0.80031 -0.01102 0.11887 0.23587 1.17435 0.81392 0.76238 0.37776 0.89336 0.89665 0.79717 -0.08211 0.04087 0.22776 1.17431 0.81401 0.74677 0.58929 0.90564 0.95336 0.77785 0.15847 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0.216236 -0.437012 -0.789080 0.275183 0.302808 0.219393 0.219512 0.237956 0.288328 0.238134 0.243127 0.334204 0.345614 0.228306 0.228038 0.247188 0.00000 -1.84596661e+00 1.87677229e+00 -1.42988577e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6920 4.7703 -0.0363 6.6912 -61.3681 -102.8236 -102.6464 -8.7448 -0.1138 0.1070 27.5779 -13.8775 -13.7004 -8.7448 -0.1138 0.1070 -115.0307 4.5066 -2.0596 -24.9855 18.0414 -0.2566 3.7937 -4.3170 -0.6838 0.2127 -3389.8734 -1303.5927 -126.2518 -23.1648 8.0707 1.2407 7.9107 16.0971 7.9687 -974.8907 -833.4788 -240.8793 2.0004 4.3725 -3.6388 0 -737.8821923 6.654E-9 1.068E-5 20.5034905,-10.3176143,-10.1858763,-6.501515,-0.0846169,0.0795804 C01 [X(C12H13N5)] -1.8459666 1.8767723 -0.0142989 @ -0.000021532 0.000011862 0.000038825 0.000019265 -0.000032667 -0.000003555 0.000010722 0.000005942 -0.000004249 0.000020655 -0.000008130 0.000000178 0.000012857 -0.000020055 0.000015832 -0.000002115 -0.000005421 -0.000014543 0.000008447 0.000010401 0.000003038 -0.000018326 0.000002055 0.000001317 -0.000011988 -0.000007288 -0.000005527 -0.000016150 0.000012880 0.000005486 0.000012582 0.000003465 0.000001137 0.000013862 0.000005798 -0.000011156 0.000004321 0.000003694 0.000015264 0.000001189 -0.000001487 -0.000025914 -0.000006162 0.000018688 -0.000002875 -0.000010375 -0.000009222 -0.000002687 0.000000676 0.000000596 0.000005899 0.000002289 -0.000004661 0.000002719 -0.000009284 -0.000000319 -0.000000478 0.000005585 -0.000000153 -0.000005617 -0.000000480 -0.000002276 -0.000009075 -0.000004741 -0.000007524 -0.000001119 -0.000003534 0.000015684 -0.000004541 0.000012802 -0.000003634 0.000008627 0.000001904 0.000002217 0.000003571 -0.000016799 0.000010933 -0.000006733 -0.000004110 -0.000014839 0.000001213 0.000001797 0.000003540 -0.000001491 -0.000001199 0.000005078 -0.000002791 -0.000002158 0.000004844 -0.000000754 214.1618999999999 AuxInfo=1/0/N:17,13,14,11,16,15,7,10,8,9,6,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s9;s8s10;s1s2s5;s7;s1;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000154686 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:17,13,14,11,16,15,7,10,8,9,6,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s9;s8s10;s1s2s5;s7;s1;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8508.inp" -scrdir="/scratch/" chk=000154686-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154686 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000041 0.000013 0.046412 0.008972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.233781e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.8776860672 196 460 196 60 60 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 30 30 30 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 0 214.1618999999999 AuxInfo=1/0/N:17,13,14,11,16,15,7,10,8,9,6,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s9;s8s10;s1s2s5;s7;s1;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311728 0.000000 4.999181 5.610364 0.000000 5.581091 4.938266 2.865786 0.000000 2.431650 2.403400 7.258894 7.196004 0.000000 1.421327 2.365272 3.678526 4.203709 3.583012 0.000000 2.585634 3.698537 2.434689 3.802444 4.931389 1.402862 0.000000 2.271615 1.410074 4.217097 3.682039 3.514509 1.459669 2.520045 0.000000 3.797894 4.219827 1.391346 2.479491 5.946202 2.405674 1.442858 2.825986 0.000000 4.190648 3.766414 2.472364 1.394334 5.907106 2.809437 2.534890 2.413171 1.462155 0.000000 3.604446 2.523403 3.770114 2.420754 4.839224 2.482747 2.945920 1.395298 2.507525 1.420138 0.000000 1.410287 1.342808 5.918857 5.851493 1.375932 2.266967 3.654469 2.174871 4.586796 4.542229 3.540774 0.000000 3.249471 4.955517 2.846405 5.032511 5.673506 2.596228 1.517975 3.943554 2.553636 3.911543 4.462882 4.582044 0.000000 1.465061 3.695080 5.705300 6.802003 2.939166 2.617447 3.315693 3.719328 4.721144 5.411580 5.008875 2.532909 3.308227 0.000000 6.147335 6.395873 1.348823 2.450590 8.281545 4.760653 3.664731 4.988013 2.355009 2.768773 4.188814 6.912713 4.194590 6.976385 0.000000 6.375021 6.090245 2.426281 1.342847 8.234170 4.954742 4.191595 4.749066 2.748749 2.335898 3.631122 6.863793 5.110069 7.436676 1.442942 0.000000 7.457521 7.880524 2.460322 3.819315 9.683153 6.117150 4.893740 6.470519 3.740076 4.280653 5.700782 8.326736 5.064734 8.133998 1.512290 2.570153 0.000000 4.450159 2.851553 4.650822 2.649371 5.254843 3.486852 4.037730 2.180396 3.496161 2.181672 1.091866 4.089904 5.554425 5.899455 4.836044 3.984537 6.320563 0.000000 4.297558 5.809226 2.287765 4.917488 6.729036 3.456155 2.135109 4.652737 2.573373 4.034689 4.890311 5.582104 1.101059 4.405878 3.565107 4.704734 4.188011 5.955511 0.000000 3.304291 5.194283 3.609574 5.723389 5.618749 2.958799 2.190487 4.339635 3.298302 4.575610 4.999706 4.658830 1.106999 3.089037 4.925885 5.833138 5.739530 6.074640 1.786737 0.000000 3.319888 5.205993 3.595638 5.715521 5.636419 2.967259 2.190897 4.346575 3.291153 4.571087 5.001180 4.674397 1.107163 3.104200 4.910823 5.820931 5.721190 6.076381 1.785411 1.793553 0.000000 2.129292 4.086459 6.418193 7.458986 2.945177 3.328825 4.065268 4.292721 5.438567 6.078334 5.602382 2.863220 4.021658 1.107409 7.678181 8.119806 8.827010 6.434483 5.092387 3.954508 3.540981 0.000000 2.107809 4.415707 5.163463 6.698983 4.009284 2.755867 2.956105 4.108323 4.397233 5.350253 5.238037 3.422916 2.492943 1.095663 6.490253 7.144934 7.511635 6.232015 3.548439 2.215096 2.214293 1.780132 0.000000 2.130693 4.098150 6.403502 7.454988 2.967205 3.324484 4.052028 4.296483 5.427901 6.074160 5.604307 2.876775 3.998666 1.107493 7.665512 8.111869 8.811759 6.439671 5.065315 3.497820 3.950282 1.804130 1.780573 0.000000 7.442268 7.010595 3.410645 2.082268 9.225962 6.025324 5.288423 5.717034 3.845565 3.323851 4.500535 7.864909 6.172174 8.528296 2.206528 1.096945 2.788511 4.657091 5.697135 6.886388 6.873255 9.203258 8.241133 9.195913 0.000000 2.690049 3.324226 7.684432 7.935208 1.014338 4.038759 5.275519 4.275052 6.444413 6.597762 5.648605 2.108071 5.763351 2.649509 8.799337 8.891294 10.139527 6.161232 6.855562 5.593917 5.616425 2.477673 3.741486 2.493541 9.918792 0.000000 3.328206 2.602841 7.936797 7.540592 1.016157 4.312627 5.703719 3.930182 6.580588 6.338509 5.125896 2.049323 6.574342 3.953918 8.867922 8.672460 10.313991 5.338208 7.603529 6.554344 6.571197 3.915106 5.018645 3.938849 9.610123 1.757166 0.000000 8.101817 8.423313 3.197982 4.168210 10.282363 6.753585 5.576031 7.025859 4.390828 4.786077 6.180749 8.924505 5.784317 8.807969 2.174383 2.893125 1.106498 6.715935 4.922558 6.568687 6.301108 9.410556 8.201687 9.565950 2.851077 10.764808 10.883218 0.000000 8.109414 8.426705 3.203599 4.164651 10.288638 6.760048 5.583222 7.029379 4.395508 4.786825 6.181538 8.930157 5.793584 8.819079 2.174700 2.887722 1.106426 6.714540 4.928163 6.332470 6.560534 9.589794 8.217662 9.406989 2.840548 10.770654 10.888548 1.780012 0.000000 7.398459 8.139463 2.529840 4.597825 9.732136 6.152794 4.816486 6.742644 3.919642 4.781856 6.175235 8.413905 4.652033 7.884947 2.148814 3.471779 1.101225 6.924988 3.647323 5.270292 5.253320 8.567988 7.144411 8.548239 3.849122 10.085164 10.446169 1.793659 1.794022 0.000000 C12H13N5 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 0 214.1618999999999 AuxInfo=1/0/N:17,13,14,11,16,15,7,10,8,9,6,12,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2N2N2NC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s7;s4s9;s8s10;s1s2s5;s7;s1;s3;s4s15;s15;s11;s13;s13;s13;s14;s14;s14;s16;s5;s5;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1728431 0.2869539 0.2315737 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= 8256 NPrTT= 42591 LenC2= 7434 LenP2D= 24925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.14D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -737.621629173151 -737.643794202980 -0.022165029829 -737.811865488378 -0.168071285397 -737.809348260678 0.002517227700 -737.878956563747 -0.069608303069 -737.881420599816 -0.002464036069 -737.882149114034 -0.000728514218 -737.882206909726 -0.000057795692 -737.882217286810 -0.000010377084 -737.882196552796 0.000020734013 -737.882196781952 -0.000000229155 -737.882196744024 0.000000037928 -737.882196918420 -0.000000174396 -737.882196928001 -0.000000009581 -737.882196929365 -0.000000001364 -737.882196929447 -0.000000000083 -737.882196929470 -0.000000000023 -737.882196929442 0.000000000028 -737.882196929 18 7.344081713910e+02 -4.002804587511e+03 1.387636533124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 1.08D+03 2.16D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 2.27D+02 2.15D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 1.04D+00 1.27D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 5.00D-04 1.93D-03. 67 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 6.59D-08 3.49D-05. 14 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 1.53D-11 4.39D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 2.20D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.730 -4.128 162.365 0.066 -0.036 78.050 655.231 -17.868 351.931 0.164 -0.110 125.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1711.900S Fri Sep 1 02:39:24 2017 -14.06235 -14.03618 -13.99724 -13.99534 -13.97935 -10.00934 -9.95770 -9.94913 -9.94072 -9.93618 -9.93262 -9.93106 -9.92737 -9.91937 -9.89223 -9.88886 -9.88827 -0.95074 -0.88426 -0.85180 -0.82465 -0.81843 -0.76295 -0.69872 -0.69290 -0.67547 -0.64048 -0.61433 -0.59700 -0.56772 -0.54688 -0.52880 -0.51321 -0.48583 -0.47478 -0.46072 -0.44025 -0.42779 -0.42219 -0.40531 -0.39068 -0.38983 -0.37733 -0.37065 -0.36914 -0.36692 -0.34535 -0.34266 -0.33641 -0.32839 -0.31920 -0.30286 -0.28620 -0.26222 -0.24263 -0.22832 -0.22081 -0.19336 -0.18138 -0.17678 -0.08258 -0.03477 -0.01881 0.01894 0.03007 0.05545 0.06109 0.08313 0.08936 0.09442 0.10887 0.12052 0.12818 0.13160 0.13675 0.14202 0.14735 0.15360 0.15891 0.16202 0.17728 0.18614 0.18908 0.19378 0.19416 0.20834 0.22153 0.22646 0.23528 0.24808 0.25147 0.25728 0.26727 0.26855 0.27753 0.28687 0.28760 0.29301 0.30140 0.30487 0.31514 0.31585 0.32911 0.33869 0.33942 0.34320 0.36573 0.36875 0.37425 0.38242 0.38740 0.41194 0.41237 0.42278 0.42416 0.42750 0.43844 0.44584 0.45273 0.45768 0.46631 0.46651 0.47934 0.50613 0.52260 0.52979 0.53080 0.54372 0.56492 0.57915 0.58176 0.59831 0.60676 0.63357 0.64447 0.65758 0.68539 0.69073 0.70278 0.73053 0.74205 0.75995 0.76397 0.80026 0.81225 0.85910 0.86591 0.88436 0.89122 0.91178 0.92343 0.92413 0.94256 0.97217 0.98502 0.98824 1.01695 1.01830 1.03966 1.06694 1.07054 1.10629 1.12406 1.12921 1.14705 1.15506 1.19148 1.20386 1.21401 1.22977 1.25676 1.28562 1.36609 1.37622 1.40646 1.41397 1.50415 1.52488 1.55009 22.31062 22.41823 22.46168 22.52472 22.59533 22.60478 22.61988 22.64195 22.65403 22.67697 22.73979 22.81142 31.44946 31.49824 31.55178 31.57293 31.58128 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 N N N N N 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 -0.246439 -0.071886 -0.044883 0.005610 -0.625013 0.220519 0.307406 0.020359 -0.102562 0.097868 -0.527277 0.114391 -0.857868 -0.688139 0.216229 -0.437010 -0.789083 0.275186 0.302803 0.219392 0.219510 0.237950 0.288326 0.238129 0.243128 0.334203 0.345614 0.228306 0.228041 0.247191 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 N N N N N C C C C C C C C C C C C -0.246439 -0.071886 -0.044883 0.005610 0.054804 0.220519 0.307406 0.020359 -0.102562 0.097868 -0.252091 0.114391 -0.116163 0.076266 0.216229 -0.193882 -0.085545 0.00000 -1.86169582e+00 1.86120750e+00 -1.50500418e-03 3.15730392e+02 -4.12785029e+00 1.62364568e+02 6.64668489e-02 -3.61930944e-02 7.80497210e+01 -10.1585 -3.7726 -0.0005 -0.0001 0.0002 5.4723 46.5886 57.1871 65.4633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.0475 57.1186 65.4558 74.9083 112.9842 171.1673 183.5781 183.7239 239.8719 252.7722 259.7272 273.1004 291.2113 339.3544 351.1484 354.0761 390.3208 411.0851 466.4292 488.0713 492.2392 532.6301 533.6129 580.9865 613.3109 617.5153 650.3628 691.6502 714.5959 736.9280 749.9014 807.6773 817.0987 885.3137 900.8772 912.7050 942.5754 987.7572 1019.5565 1039.1580 1039.4938 1045.5099 1064.2381 1081.9222 1121.4235 1151.3308 1203.3587 1218.3002 1261.7153 1275.4881 1303.2040 1330.2741 1345.8691 1384.3594 1389.2674 1404.5512 1412.9526 1423.7430 1465.3296 1466.1323 1470.3031 1473.5285 1476.5625 1481.1491 1486.9261 1507.4018 1532.9771 1556.3492 1588.5146 1625.4893 1656.6170 2965.8565 2966.6885 2979.7618 3034.7448 3041.9134 3056.7957 3095.7760 3111.3706 3116.8850 3158.1561 3187.1870 3575.5779 3722.3038 1.3155 1.6725 1.5340 1.9146 3.8482 2.3323 3.6130 4.1883 1.3183 3.5151 3.1221 1.3408 2.9993 3.2873 4.4858 4.5576 5.2586 4.0663 1.6607 2.7291 4.9608 5.2537 3.7092 4.5085 5.4131 3.6579 6.0730 10.0213 5.1757 5.2348 8.0215 3.8340 4.6958 1.5301 2.8762 1.4328 2.2640 1.8940 2.3673 1.5260 3.4495 1.5587 2.8012 2.2629 1.2977 2.1333 2.6828 3.9273 6.2307 2.5706 5.9319 4.1484 3.0019 1.2665 1.3131 2.1125 2.8504 3.4184 1.2125 1.0508 2.2392 2.4695 1.4346 1.0478 1.1772 1.0475 5.2422 2.9123 3.1538 2.8905 4.4020 1.0390 1.0399 1.0379 1.1020 1.0983 1.0972 1.0953 1.0980 1.0918 1.0920 1.0933 1.0452 1.1046 0.0016 0.0032 0.0039 0.0063 0.0289 0.0403 0.0717 0.0833 0.0447 0.1323 0.1241 0.0589 0.1499 0.2230 0.3259 0.3367 0.4720 0.4049 0.2129 0.3830 0.7082 0.8782 0.6223 0.8966 1.1997 0.8218 1.5134 2.8245 1.5572 1.6749 2.6577 1.4736 1.8472 0.7066 1.3753 0.7032 1.1851 1.0887 1.4499 0.9709 2.1961 1.0038 1.8693 1.5607 0.9615 1.6661 2.2889 3.4344 5.8440 2.4640 5.9357 4.3253 3.2037 1.4301 1.4932 2.4554 3.3528 4.0825 1.5340 1.3308 2.8520 3.1592 1.8428 1.3543 1.5334 1.4023 7.2582 4.1563 4.6888 4.4998 7.1178 5.3846 5.3923 5.4298 5.9799 5.9879 6.0405 6.1847 6.2629 6.2494 6.4174 6.5436 7.8727 9.0175 5.6606 1.5192 0.4652 1.3527 4.2182 24.6283 4.1595 1.1640 77.9255 2.8604 1.4850 23.8581 3.2877 5.2080 14.4692 0.1597 20.2424 0.0600 89.3138 67.5875 1.3433 2.6906 0.1232 6.1731 1.5948 2.0787 5.7854 10.2888 3.4184 5.1952 0.8567 4.9197 10.4681 6.2462 17.0722 32.9925 11.1132 25.4742 5.9238 0.4127 5.4447 8.5915 13.3039 45.0628 0.1781 2.8880 2.6626 30.6721 136.2351 7.0260 13.3332 12.5742 50.8651 36.3599 45.6492 35.9539 16.0485 36.7132 5.4977 12.6041 101.7659 32.0193 40.9449 23.8874 30.9746 3.6442 7.9879 299.5128 26.6366 321.4506 313.4095 105.2530 37.1981 31.1419 15.0406 35.3182 20.5362 2.2292 8.9796 34.9487 1.9443 1.7342 178.0173 45.5855 7 7 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