Gaussian 09 GINC-KIMIK2035 CBGUSER 000221749 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,13,5,6,7,16,14,12,9,10,11,4,8,15,3,2,1/E:(3,4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OO1CC3CCCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s10;s9s11;s11;;s1s2s14;s14;s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5070.inp" -scrdir="/scratch/" chk=000221749.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 000221749 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 14 16 16 16 17 17 17 8 15 15 4 5 6 7 8 9 18 19 20 21 22 23 24 25 26 10 12 27 11 28 12 13 29 32 33 34 15 16 30 31 17 35 36 37 38 39 1.4051 1.3924 1.2015 1.5295 1.543 1.5418 1.5421 1.4149 1.3995 1.0955 1.0946 1.0947 1.0946 1.0932 1.0975 1.0934 1.0948 1.0962 1.393 1.3996 1.0912 1.4042 1.0909 1.3998 1.4931 1.0872 1.0999 1.1004 1.0972 1.5031 1.5342 1.1126 1.1124 1.5243 1.111 1.109 1.0964 1.0964 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 8 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 4 4 4 12 8 8 11 10 10 12 9 9 11 11 11 11 32 32 33 15 15 15 16 16 30 1 1 2 14 14 14 17 17 35 16 16 16 37 37 38 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 15 5 6 7 6 7 7 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 10 10 12 27 27 11 28 28 12 13 13 11 29 29 32 33 34 33 34 34 16 30 31 30 31 31 2 14 14 17 35 36 35 36 36 37 38 39 38 39 39 124.2178 112.252 108.8382 108.937 108.2191 108.0991 110.497 122.0117 122.2769 115.711 110.7391 111.8 111.7528 106.9826 107.0187 108.3073 111.201 111.4745 111.2482 107.8978 107.1985 107.6228 111.4328 111.1856 111.2745 107.83 107.548 107.375 115.0576 121.3681 123.4952 122.2011 119.9796 117.8191 119.0153 120.7529 120.2229 119.0975 119.688 121.2144 120.4782 119.379 120.1426 111.1332 111.1508 112.9033 106.9748 107.2281 107.1519 110.8758 108.5257 110.7184 110.6116 110.8026 105.1386 123.5827 106.2222 130.1942 111.3418 109.6277 109.8122 110.2011 110.0595 105.6417 111.8926 111.9192 110.9213 107.4807 107.1504 107.2185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 27 27 8 8 28 28 10 10 13 13 10 10 10 12 12 12 16 16 30 30 31 31 15 15 15 30 30 30 31 31 31 14 14 14 35 35 35 36 36 36 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 8 8 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 10 2 14 8 9 8 9 8 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 10 1 10 12 27 12 27 11 28 11 28 11 29 11 29 12 13 12 13 9 29 9 29 32 33 34 32 33 34 1 2 1 2 1 2 17 35 36 17 35 36 17 35 36 37 38 39 37 38 39 37 38 39 155.939 -27.1876 -1.3032 178.3902 -179.1614 1.0846 61.0687 -118.6854 -59.4755 120.7704 179.964 -60.8384 60.7519 -59.9059 59.2917 -179.1181 59.7906 178.9883 -59.4215 59.1762 179.6282 -60.2373 -63.0679 57.384 177.5185 178.7544 -60.7937 59.3408 -178.0914 -57.7644 61.8794 -55.861 64.4659 -175.8902 62.3901 -177.2829 -57.6391 -3.3425 179.8588 176.4267 -0.372 -179.8611 0.0126 0.3704 -179.756 -176.5535 4.5308 0.0498 -178.8659 -0.0538 179.8247 -179.9301 -0.0516 0.2871 -179.8315 179.2086 -0.91 -0.2879 179.8345 179.8326 -0.045 -62.3318 56.6908 177.1366 117.547 -123.4303 -2.9846 146.6456 -33.6888 -91.676 87.9896 23.2352 -157.0991 175.7742 53.5689 -62.0729 55.3268 -66.8785 177.4797 -60.8639 176.9308 61.289 -61.0362 59.6713 179.3696 60.8371 -178.4554 -58.757 176.954 -62.3385 57.3598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9762 LenP2D= 31335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.42D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00118 0.00229 0.00253 0.00310 0.00349 0.00428 0.00629 0.01116 0.01471 0.01579 0.01752 0.02013 0.02056 0.02081 0.02110 0.02156 0.02178 0.03143 0.03617 0.03781 0.04483 0.04527 0.04932 0.05218 0.05270 0.05364 0.05411 0.05520 0.05555 0.05564 0.05616 0.05660 0.05810 0.06606 0.07195 0.07252 0.08050 0.08474 0.11971 0.13161 0.15009 0.15300 0.15713 0.15860 0.15928 0.15975 0.15985 0.15995 0.15997 0.16000 0.16002 0.16009 0.16010 0.16024 0.16064 0.16101 0.16132 0.16175 0.16514 0.17411 0.18774 0.21736 0.22087 0.22440 0.23355 0.24576 0.24705 0.24894 0.25916 0.27606 0.28088 0.28400 0.28674 0.30077 0.30186 0.32054 0.32289 0.32448 0.32673 0.32761 0.33111 0.33431 0.33640 0.33755 0.33970 0.34004 0.34014 0.34103 0.34147 0.34191 0.34271 0.34288 0.34292 0.34360 0.34426 0.34454 0.34691 0.35127 0.35171 0.35634 0.35700 0.39421 0.43023 0.44395 0.45555 0.45970 0.49037 0.50436 0.56150 0.89489 RFO step: Lambda=-7.26281994D-09. 1 2 3 0.00122866 0.00000130 0.00000000 0.00000104 0.00000017 0.00000017 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 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 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 2.72117 2.68257 2.35355 2.92873 2.93427 2.94763 2.94604 2.69387 2.68156 2.08876 2.08940 2.08971 2.08971 2.09151 2.08136 2.09101 2.08894 2.08171 2.66028 2.66935 2.06509 2.67450 2.06720 2.67144 2.86951 2.07184 2.09040 2.09023 2.08519 2.87161 2.91334 2.09395 2.09442 2.91534 2.08999 2.08991 2.09101 2.09092 2.08782 2.12848 1.95072 1.91884 1.92256 1.87619 1.87374 1.92080 2.15150 2.12467 2.00696 1.90186 1.95511 1.95562 1.87519 1.87730 1.89548 1.92963 1.91632 1.94652 1.88581 1.88978 1.89432 1.91669 1.93317 1.94956 1.88772 1.88557 1.88939 2.05943 2.07344 2.14782 2.14254 2.07856 2.06209 2.10639 2.08363 2.09309 2.05132 2.10577 2.12610 2.11127 2.08475 2.08717 1.94443 1.94092 1.94271 1.86921 1.88173 1.88160 1.97669 1.88349 1.88671 1.93595 1.93569 1.83913 2.16872 1.89854 2.21589 1.95119 1.90686 1.90694 1.92300 1.92317 1.84985 1.94241 1.94252 1.93744 1.87925 1.87974 1.87962 2.36140 -0.85375 -0.05329 3.09558 -3.13086 0.02170 1.07027 -2.06036 -1.04941 2.10316 3.14064 -1.07011 1.06526 -1.03547 1.03697 -3.11084 1.03056 3.10299 -1.04482 1.05686 3.13597 -1.04680 -1.07019 1.00891 3.10933 -3.10560 -1.02650 1.07392 -3.11082 -1.02691 1.08072 -0.98306 1.10085 -3.07471 1.05387 3.13778 -1.03778 -0.06065 -3.12532 3.07065 0.00598 3.13516 -0.00747 0.00369 -3.13894 -3.07741 0.07765 -0.01332 -3.14144 -0.00616 3.13677 3.13646 -0.00380 0.01039 -3.13009 3.13843 -0.00204 -0.00104 3.13921 3.13942 -0.00352 -1.02457 1.05928 -3.12551 2.11819 -2.08114 0.01725 3.13146 -0.00261 -1.00165 2.14747 0.97938 -2.15469 3.13227 0.99907 -1.01745 1.01139 -1.12181 -3.13833 -1.02604 3.12395 1.10742 -1.04874 1.04755 3.14097 1.07519 -3.11170 -1.01829 3.11031 -1.07658 1.01683 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00004 0.00022 0.00019 0.00008 0.00004 0.00004 0.00008 0.00000 0.00005 -0.00003 0.00000 0.00001 0.00004 -0.00003 -0.00007 -0.00006 -0.00011 0.00132 0.00132 0.00129 0.00135 0.00135 0.00133 -0.00229 -0.00241 -0.00258 -0.00271 -0.00252 -0.00264 -0.00064 -0.00065 -0.00069 -0.00035 -0.00036 -0.00040 -0.00038 -0.00039 -0.00043 0.00041 0.00039 0.00041 0.00037 0.00034 0.00037 0.00043 0.00041 0.00043 2.72114 2.68260 2.35353 2.92875 2.93426 2.94763 2.94605 2.69389 2.68156 2.08876 2.08940 2.08971 2.08972 2.09151 2.08136 2.09101 2.08895 2.08172 2.66030 2.66936 2.06509 2.67450 2.06720 2.67144 2.86951 2.07184 2.09040 2.09024 2.08519 2.87159 2.91339 2.09396 2.09437 2.91534 2.08997 2.08990 2.09102 2.09092 2.08782 2.12861 1.95073 1.91889 1.92249 1.87616 1.87373 1.92083 2.15150 2.12467 2.00697 1.90186 1.95512 1.95562 1.87518 1.87730 1.89547 1.92965 1.91632 1.94654 1.88580 1.88976 1.89431 1.91671 1.93315 1.94957 1.88772 1.88558 1.88936 2.05942 2.07345 2.14781 2.14254 2.07856 2.06209 2.10639 2.08362 2.09309 2.05132 2.10578 2.12609 2.11127 2.08476 2.08716 1.94444 1.94091 1.94270 1.86921 1.88174 1.88158 1.97670 1.88335 1.88685 1.93579 1.93578 1.83919 2.16877 1.89844 2.21595 1.95112 1.90683 1.90696 1.92306 1.92315 1.84988 1.94236 1.94252 1.93748 1.87926 1.87974 1.87962 2.36205 -0.85324 -0.05371 3.09503 -3.13090 0.02162 1.07022 -2.06045 -1.04949 2.10303 3.14058 -1.07017 1.06521 -1.03547 1.03697 -3.11084 1.03057 3.10301 -1.04480 1.05682 3.13593 -1.04684 -1.07027 1.00884 3.10926 -3.10567 -1.02656 1.07386 -3.11129 -1.02737 1.08021 -0.98357 1.10035 -3.07525 1.05335 3.13726 -1.03834 -0.06090 -3.12543 3.07044 0.00591 3.13521 -0.00739 0.00370 -3.13890 -3.07719 0.07784 -0.01324 -3.14140 -0.00613 3.13685 3.13646 -0.00374 0.01036 -3.13008 3.13844 -0.00200 -0.00107 3.13913 3.13936 -0.00362 -1.02326 1.06060 -3.12422 2.11953 -2.07979 0.01857 3.12918 -0.00502 -1.00423 2.14476 0.97686 -2.15733 3.13163 0.99842 -1.01814 1.01104 -1.12217 -3.13873 -1.02642 3.12356 1.10700 -1.04833 1.04794 3.14138 1.07556 -3.11136 -1.01792 3.11074 -1.07617 1.01726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.007057 0.001229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.924703e-09 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 14 16 16 16 17 17 17 8 15 15 4 5 6 7 8 9 18 19 20 21 22 23 24 25 26 10 12 27 11 28 12 13 29 32 33 34 15 16 30 31 17 35 36 37 38 39 1.44 1.4196 1.2454 1.5498 1.5527 1.5598 1.559 1.4255 1.419 1.1053 1.1057 1.1058 1.1058 1.1068 1.1014 1.1065 1.1054 1.1016 1.4078 1.4126 1.0928 1.4153 1.0939 1.4137 1.5185 1.0964 1.1062 1.1061 1.1034 1.5196 1.5417 1.1081 1.1083 1.5427 1.106 1.1059 1.1065 1.1065 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 5 5 6 3 3 8 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 4 4 4 12 8 8 11 10 10 12 9 9 11 11 11 11 32 32 33 15 15 15 16 16 30 1 1 2 14 14 14 17 17 35 16 16 16 37 37 38 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 15 5 6 7 6 7 7 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 10 10 12 27 27 11 28 28 12 13 13 11 29 29 32 33 34 33 34 34 16 30 31 30 31 31 2 14 14 17 35 36 35 36 36 37 38 39 38 39 39 121.9527 111.7679 109.9412 110.1544 107.4975 107.3575 110.054 123.272 121.7348 114.9905 108.9687 112.0195 112.0487 107.4404 107.5612 108.603 110.5596 109.7968 111.5275 108.0488 108.2765 108.5366 109.8181 110.7625 111.7014 108.1581 108.0353 108.2538 117.9965 118.7996 123.0608 122.7585 119.0924 118.149 120.6873 119.3831 119.9251 117.5319 120.6517 121.8164 120.9668 119.4473 119.5858 111.4074 111.2064 111.3089 107.0981 107.8152 107.8077 113.2563 107.9158 108.1006 110.9216 110.9067 105.3746 124.2587 108.7785 126.9613 111.7947 109.2551 109.2595 110.18 110.1895 105.9884 111.2917 111.2983 111.007 107.6731 107.701 107.6944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 1 1 4 4 4 4 27 27 8 8 28 28 10 10 13 13 10 10 10 12 12 12 16 16 30 30 31 31 15 15 15 30 30 30 31 31 31 14 14 14 35 35 35 36 36 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 8 8 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 10 2 14 8 9 8 9 8 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 10 1 10 12 27 12 27 11 28 11 28 11 29 11 29 12 13 12 13 9 29 9 29 32 33 34 32 33 34 1 2 1 2 1 2 17 35 36 17 35 36 17 35 36 37 38 39 37 38 39 37 38 135.2981 -48.9163 -3.0533 177.3636 -179.3852 1.2433 61.3218 -118.0497 -60.1265 120.502 179.9452 -61.3128 61.0351 -59.3281 59.4139 -178.2381 59.0465 177.7884 -59.8636 60.5539 179.6777 -59.9772 -61.3176 57.8062 178.1514 -177.9379 -58.814 61.5311 -178.2366 -58.8374 61.9207 -56.3254 63.0738 -176.1681 60.3823 179.7816 -59.4604 -3.4748 -179.0678 175.9354 0.3424 179.6314 -0.428 0.2111 -179.8482 -176.3228 4.4492 -0.7633 -179.9913 -0.3531 179.7238 179.7057 -0.2175 0.5952 -179.3407 179.8191 -0.1169 -0.0597 179.8633 179.8754 -0.2015 -58.7037 60.6925 -179.0787 121.3631 -119.2406 0.9882 179.4195 -0.1493 -57.3904 123.0408 56.1141 -123.4548 179.4657 57.2423 -58.2959 57.9486 -64.2748 -179.813 -58.7877 178.989 63.4508 -60.0882 60.0204 179.9642 61.6039 -178.2875 -58.3438 178.2077 -61.6838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|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 1.13228 0.85934 0.94191 0.89270 1.00110 1.23473 1.23070 0.15789 0.40044 0.46784 1.13244 0.85921 0.97490 0.82999 1.31333 1.07852 1.02580 0.41687 0.21157 0.33600 1.17434 0.81394 0.72727 0.49090 0.86931 0.84726 0.86681 -0.03400 0.03411 -0.00454 1.17435 0.81380 0.75149 0.42595 0.91937 0.90274 0.78207 -0.12882 -0.12844 0.21117 1.17423 0.81420 0.72549 0.70904 0.89662 0.90054 0.92206 0.17716 0.22792 0.22343 1.17422 0.81422 0.72425 0.70647 0.92449 0.92650 0.87149 0.24081 0.22361 0.15262 1.17423 0.81422 0.72476 0.70608 0.90298 0.92755 0.88994 0.20342 0.22806 0.18168 1.17438 0.81375 0.76953 0.32757 0.74501 0.97002 0.84469 -0.01737 -0.07147 0.18793 1.17434 0.81395 0.75042 0.55700 0.92849 0.93943 0.76741 0.09582 0.08800 0.25748 1.17427 0.81390 0.74418 0.58547 0.94125 0.92785 0.78882 0.08386 0.18550 0.25138 1.17437 0.81396 0.75772 0.37884 0.91951 0.91402 0.76297 -0.28449 -0.13984 0.19809 1.17434 0.81399 0.74909 0.54859 0.93386 0.92203 0.77914 0.19370 0.14209 0.24943 1.17416 0.81428 0.72411 0.72481 0.93271 0.88959 0.92871 0.24883 0.16081 0.23008 1.17423 0.81416 0.72500 0.65669 0.87127 0.91379 0.90826 0.07299 0.19781 0.17359 1.17459 0.81386 0.80732 0.24029 0.86391 0.85058 0.75252 0.06751 0.07834 0.14153 1.17427 0.81433 0.72411 0.60162 0.85139 0.92167 0.89280 0.04924 0.17250 0.15164 1.17422 0.81436 0.72607 0.67463 0.89125 0.91259 0.91818 0.16200 0.20387 0.21668 0.51514 0.26150 0.51623 0.26480 0.51608 0.26399 0.51547 0.26406 0.51685 0.27491 0.51176 0.22454 0.51655 0.27177 0.51517 0.26072 0.51489 0.23987 0.52047 0.22481 0.50953 0.20518 0.52100 0.24279 0.50423 0.26136 0.50622 0.24631 0.51072 0.25780 0.51015 0.25553 0.51416 0.26141 0.51012 0.26213 0.51252 0.27625 0.51430 0.27272 0.51478 0.27094 0.51409 0.25926 -0.3615 1.1430 0.6744 1.3755 -93.0380 -102.5798 -105.6689 -4.3150 -2.7847 -2.7978 7.3909 -2.1509 -5.2400 -4.3150 -2.7847 -2.7978 12.7278 -5.8916 1.2574 27.1599 -4.8015 0.0976 -2.4317 -2.5802 3.9712 3.8769 -4164.9049 -2225.8850 -350.2071 60.7047 35.5601 12.5665 6.0391 49.6428 12.2139 -1106.4092 -793.3547 -445.5789 0.3755 11.1067 35.9182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,13,5,6,7,16,14,12,9,10,11,4,8,15,3,2,1/E:(3,4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OO1CC3CCCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s10;s9s11;s11;;s1s2s14;s14;s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357279 0.000000 2.952867 4.817587 0.000000 2.456195 4.091536 1.549818 0.000000 4.483126 6.244327 1.552750 2.568627 0.000000 3.041101 5.288192 1.559820 2.546357 2.510078 0.000000 3.087453 4.408174 1.558979 2.548983 2.507150 2.555614 0.000000 1.439982 2.889752 2.618821 1.425537 3.923264 3.177261 3.171142 0.000000 3.718680 5.031328 2.594049 1.419021 2.881795 3.642733 3.663239 2.398951 0.000000 2.451219 2.987871 3.923348 2.490680 5.053061 4.481616 4.489870 1.407759 2.795034 0.000000 3.756668 4.228000 4.457573 2.907853 5.226869 5.199141 5.215066 2.453250 2.459420 1.415282 0.000000 4.225640 5.096642 3.907851 2.485592 4.289655 4.830053 4.851345 2.787551 1.412561 2.418910 1.413667 0.000000 4.999152 5.007857 5.976039 4.426287 6.700679 6.669448 6.685230 3.845852 3.861001 2.549524 1.518479 2.562738 0.000000 2.390207 2.477133 4.886291 4.775465 6.421687 4.669306 4.431395 3.769308 6.075580 4.432939 5.838513 6.521878 6.824676 0.000000 1.419553 1.245446 4.139381 3.656807 5.661676 4.315335 3.822684 2.500453 4.829333 3.041915 4.421014 5.141795 5.421234 1.519588 0.000000 3.781967 2.907841 6.277819 6.120644 7.790104 6.170096 5.611229 5.043390 7.361602 5.488823 6.871769 7.687126 7.672682 1.541673 2.556544 0.000000 4.943727 4.435821 7.247671 7.303236 8.730558 6.891691 6.555222 6.313982 8.617207 6.859895 8.266052 9.039958 9.093072 2.553992 3.920327 1.542729 0.000000 5.078962 6.875131 2.179116 3.515307 1.105327 2.718177 2.712473 4.769661 3.980280 5.999975 6.285159 5.390748 7.774024 6.748120 6.196693 8.091613 8.883632 0.000000 4.930156 6.837241 2.218302 2.857939 1.105662 2.765385 3.497051 4.226493 2.829424 5.206810 5.200640 4.147574 6.609793 7.015424 6.229108 8.453462 9.389692 1.782360 0.000000 4.948629 6.381021 2.218794 2.856260 1.105828 3.499996 2.766326 4.219822 2.842403 5.207009 5.205859 4.158673 6.614582 6.905664 5.996955 8.174657 9.219141 1.783872 1.795949 0.000000 3.608310 5.926891 2.206219 2.801017 2.761451 1.105829 3.522975 3.490689 3.578465 4.600047 5.128615 4.674050 6.533540 5.403347 4.982538 6.938735 7.661580 3.088030 2.555600 3.794840 0.000000 3.912562 6.061400 2.197132 3.508395 2.720581 1.106778 2.783327 4.203147 4.553121 5.547256 6.268292 5.823802 7.752614 5.170918 5.046284 6.606804 7.149915 2.458966 3.067812 3.744869 1.790591 0.000000 2.336289 4.618919 2.215168 2.809161 3.490675 1.101409 2.829618 2.911093 4.084452 4.183785 5.148171 5.081574 6.551184 3.694247 3.521409 5.216064 5.891416 3.730922 3.797310 4.382111 1.788820 1.792522 0.000000 3.963734 5.323467 2.196470 3.509940 2.704917 2.796231 1.106514 4.205022 4.562715 5.558672 6.280881 5.835867 7.765541 4.979453 4.648651 6.109808 6.850504 2.439155 3.730132 3.051054 3.801393 2.566328 3.181424 0.000000 3.650511 4.495980 2.207758 2.793422 2.775830 3.524652 1.105422 3.458390 3.607523 4.589122 5.136058 4.699290 6.539540 5.022666 4.207927 6.044198 7.113850 3.104811 3.807948 2.575982 4.380624 3.800765 3.845250 1.791286 0.000000 2.411124 3.553663 2.216752 2.830911 3.489092 2.815382 1.101595 2.927000 4.125573 4.219452 5.193325 5.129240 6.597623 3.374535 2.883578 4.513238 5.469712 3.717543 4.380994 3.805964 3.842162 3.137873 2.642731 1.786799 1.788384 0.000000 4.616255 6.010491 2.789305 2.171587 2.447604 3.884351 3.911242 3.400705 1.092798 3.887380 3.432982 2.155461 4.717296 6.943165 5.768424 8.257489 9.464092 3.529246 2.215282 2.242719 3.737702 4.621492 4.567370 4.632457 3.788289 4.609440 0.000000 2.657553 2.577946 4.784081 3.467521 6.032702 5.178718 5.181125 2.165546 3.888675 1.093913 2.178155 3.417983 2.758510 4.112770 2.800183 4.969882 6.350572 6.924589 6.224421 6.221269 5.341929 6.222094 4.677565 6.231999 5.318082 4.705581 4.981173 0.000000 5.321765 6.101384 4.766553 3.465436 4.865234 5.716291 5.741494 3.883754 2.172577 3.418325 2.175071 1.096369 2.776036 7.613199 6.218355 8.754846 10.123938 5.965398 4.586124 4.601496 5.458493 6.663779 6.068225 6.676935 5.494631 6.119620 2.467124 4.334374 0.000000 2.600208 3.170906 5.161007 5.008110 6.694688 4.654285 4.999063 3.967042 6.279773 4.549932 5.951405 6.679087 6.886409 1.108072 2.138438 2.196498 2.801860 7.031421 7.142998 7.304308 5.217579 5.190947 3.581699 5.525336 5.714250 4.031609 7.161814 4.171225 7.763203 0.000000 2.593044 3.175324 4.458961 4.701185 5.927419 4.164048 3.837541 3.986916 6.087236 4.932219 6.288066 6.757242 7.432966 1.108320 2.141035 2.196496 2.808324 6.092873 6.599974 6.460080 5.029979 4.463428 3.250647 4.185206 4.542158 2.789787 6.828870 4.829201 7.848757 1.762783 0.000000 5.191441 5.286729 6.461703 4.938251 7.278253 6.923211 7.253981 4.204833 4.513256 2.868771 2.180741 3.302585 1.106193 6.878170 5.599720 7.716022 9.058666 8.327068 7.110821 7.332746 6.695775 8.027989 6.698171 8.317000 7.248736 7.079607 5.399865 2.808759 3.556415 6.775560 7.570976 0.000000 5.225820 4.718023 6.456495 4.930520 7.263573 7.245023 6.934555 4.204506 4.500764 2.878695 2.178154 3.288280 1.106102 6.797016 5.369550 7.448026 8.919696 8.314748 7.313587 7.092579 7.251021 8.307553 7.050426 8.037876 6.686273 6.750149 5.385014 2.828564 3.536580 6.974400 7.475376 1.779494 0.000000 5.897625 6.011893 6.462487 4.940602 6.959953 7.235574 7.260863 4.630201 4.080049 3.466553 2.177409 2.670441 1.103433 7.842676 6.418461 8.728542 10.155847 8.060202 6.765168 6.777394 7.010885 8.297126 7.256965 8.315543 7.037381 7.313207 4.738382 3.828069 2.422849 7.913359 8.390259 1.785529 1.785371 0.000000 4.085658 2.826005 6.830224 6.433694 8.363108 6.769414 6.302128 5.200860 7.561793 5.360267 6.704731 7.685994 7.304781 2.173594 2.782778 1.105978 2.186411 8.778343 8.956267 8.711931 7.435109 7.332975 5.800810 6.924030 6.664683 5.231256 8.533949 4.651385 8.719909 2.553987 3.102023 7.260354 6.999550 8.389377 0.000000 4.084937 2.841866 6.318128 6.202236 7.763993 6.441468 5.428082 5.221838 7.408384 5.696450 7.013909 7.761519 7.832071 2.173617 2.790964 1.105933 2.186499 8.046035 8.531121 8.019984 7.304446 6.834803 5.601300 5.908931 5.694612 4.347701 8.261515 5.258508 8.804019 3.101987 2.548471 8.017210 7.509934 8.850507 1.766376 0.000000 5.101236 4.887610 7.496244 7.515049 8.995365 6.944728 7.006974 6.486730 8.819507 6.982389 8.393295 9.206845 9.180342 2.824011 4.240125 2.200932 1.106513 9.162894 9.549284 9.581376 7.595861 7.227291 5.883599 7.312388 7.669856 5.950333 9.685049 6.427785 10.290079 2.618287 3.171233 9.019844 9.090631 10.253345 2.555998 3.113009 0.000000 5.100175 4.896971 7.026681 7.315101 8.434028 6.620862 6.222586 6.503372 8.686405 7.246394 8.644890 9.270416 9.609902 2.823556 4.245331 2.200980 1.106468 8.454843 9.146376 8.948905 7.465665 6.714320 5.683816 6.347181 6.833350 5.180780 9.442634 6.884784 10.361994 3.160104 2.624667 9.646295 9.493732 10.638145 3.112994 2.556705 1.786622 0.000000 5.890897 5.040740 8.231698 8.240689 9.708092 7.955836 7.454051 7.209979 9.522284 7.655627 9.041472 9.878828 9.771009 3.517354 4.743537 2.196060 1.104826 9.864946 10.401661 10.137277 8.741922 8.210043 6.969853 7.748207 7.923329 6.361236 10.388254 7.067934 10.948281 3.819866 3.824210 9.737324 9.495812 10.845080 2.530109 2.529705 1.785614 1.785503 0.000000 0.5774426 0.2974857 0.2114479 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9680 LenP2D= 30944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.799918998215 -733.849444521353 -0.049525523138 -734.107384802424 -0.257940281071 -733.091801133159 1.015583669265 -734.158702666325 -1.066901533166 -734.263537283917 -0.104834617591 -734.265777787029 -0.002240503113 -734.265937511715 -0.000159724686 -734.265975673711 -0.000038161996 -734.265980565416 -0.000004891705 -734.265786023703 0.000194541713 -734.265786305595 -0.000000281893 -734.265786269832 0.000000035764 -734.265786470040 -0.000000200208 -734.265786491422 -0.000000021383 -734.265786492352 -0.000000000930 -734.265786492426 -0.000000000074 -734.265786492440 -0.000000000013 -734.265786492 18 7.313558038904e+02 -4.192827712329e+03 1.485486555210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42228025e-01 4.49698777e-01 2.65313073e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 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 0.001616103 0.008804604 0.005018577 -0.007762326 -0.065330595 -0.028149288 -0.000182106 0.004158324 0.000134446 0.001010478 0.002967671 -0.000624727 0.000133597 -0.001691443 -0.000074413 -0.005837569 -0.001346120 0.005206033 -0.005556226 -0.001617016 -0.002676118 0.001968259 0.002441281 0.000285950 0.009465295 0.006577735 -0.001935000 0.000621840 -0.006705078 0.001374846 0.003375946 -0.003022764 -0.000373169 0.003343037 -0.000669571 -0.000554007 0.002292676 -0.012147240 -0.000106720 -0.009561664 0.003810273 0.001506594 -0.001189033 0.057915260 0.026442414 -0.002366827 -0.006907398 -0.002713950 -0.006536491 0.000669830 -0.002269480 -0.004619908 0.005029992 0.000404537 0.005128694 -0.000652955 0.005353513 0.003498853 -0.001576255 -0.006523502 0.006137353 -0.000139532 0.004755427 -0.001267886 0.009061150 -0.001532803 -0.001270582 -0.000411242 0.000347796 -0.001126048 0.008787477 0.000602764 0.004077805 -0.001315663 -0.006146116 -0.002524249 -0.001048526 0.000252426 -0.000090086 0.001784845 -0.000119345 0.001541037 0.000264032 0.000361876 0.005529331 -0.002267377 -0.000671602 -0.000693563 -0.001829694 -0.002249822 0.001363794 -0.006061820 -0.001322925 -0.001053099 -0.002712108 0.003692385 -0.002104535 -0.002708883 -0.002074476 0.004281593 0.001247837 -0.000694914 0.001119922 0.002790453 0.000696348 0.000627077 0.000528436 0.001257859 -0.000522296 -0.002260728 0.006196518 0.001548209 0.006428905 -0.000014439 -0.004416404 -0.000846094 -0.003063496 0.065330595 0.009581061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.277515687770 -734.277635890168 -0.000120202398 -734.277678117084 -0.000042226916 -734.277678377488 -0.000000260404 -734.277678297060 0.000000080428 -734.277678475325 -0.000000178266 -734.277678496851 -0.000000021526 -734.277678497126 -0.000000000275 -734.277678497196 -0.000000000070 -734.277678497172 0.000000000024 -734.277678497 10 7.304460677883e+02 -4.149528465642e+03 1.464430216579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 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 -18.809809 -18.766507 -10.034323 -9.962503 -9.919450 -9.916371 -9.913892 -9.913392 -9.900724 -9.900047 -9.899072 -9.898427 -9.890035 -9.887613 -9.880651 -9.876854 -9.873348 -1.010387 -0.941671 -0.782411 -0.738674 -0.729672 -0.690318 -0.678091 -0.644934 -0.619673 -0.611791 -0.608410 -0.579511 -0.540742 -0.530762 -0.503455 -0.483716 -0.448993 -0.437352 -0.429312 -0.423233 -0.408318 -0.392254 -0.387022 -0.385655 -0.377649 -0.372276 -0.370471 -0.367974 -0.353582 -0.341618 -0.338543 -0.332842 -0.327688 -0.322958 -0.315706 -0.311950 -0.308084 -0.304499 -0.298037 -0.291662 -0.287727 -0.281413 -0.276976 -0.264604 -0.232377 -0.214971 -0.204477 -0.056619 -0.032190 -0.024314 0.061266 0.075365 0.084539 0.093153 0.098454 0.106407 0.109725 0.112828 0.117590 0.127808 0.130294 0.141707 0.147142 0.149205 0.151845 0.155521 0.158054 0.167298 0.168892 0.172746 0.173857 0.177564 0.180670 0.184478 0.191626 0.194932 0.202690 0.209261 0.212406 0.214880 0.225820 0.229392 0.231840 0.239292 0.246400 0.252135 0.255399 0.263693 0.272570 0.276109 0.287073 0.288865 0.294713 0.298242 0.303096 0.307020 0.313174 0.321057 0.326768 0.347334 0.357966 0.361036 0.369883 0.377423 0.383694 0.387600 0.390965 0.394004 0.404516 0.407860 0.415556 0.422075 0.433247 0.444213 0.454023 0.464420 0.469015 0.476757 0.481833 0.493547 0.497843 0.503992 0.507744 0.543217 0.546358 0.560343 0.574274 0.602443 0.620904 0.635836 0.640183 0.672447 0.695510 0.729795 0.737272 0.755072 0.764063 0.784564 0.817222 0.854770 0.890632 0.896988 0.904756 0.912736 0.933277 0.956747 0.974553 0.979549 0.988913 0.998229 1.004916 1.021410 1.041127 1.048223 1.060301 1.069592 1.075355 1.088431 1.099042 1.103294 1.107544 1.125465 1.145552 1.151570 1.162972 1.177095 1.204367 1.219262 1.226149 1.254400 1.274905 1.285711 1.307324 1.328930 1.352707 1.420109 1.429730 1.505487 1.674628 1.764291 22.329284 22.396230 22.541766 22.548492 22.587500 22.598006 22.628452 22.643077 22.649506 22.652700 22.660516 22.704068 22.714272 22.721890 22.807308 41.525226 41.556463 29.114891 29.116596 15.957471 15.955507 15.960789 15.955817 15.955932 15.954810 15.952736 15.954152 15.958768 15.954475 15.955958 15.957670 15.956093 15.956346 15.956337 2.503142 2.803945 1.518975 1.394810 1.434026 1.546703 1.597029 1.540563 1.474172 1.346420 1.336041 1.686729 1.443373 1.450070 1.442042 1.564146 1.464031 1.111906 1.208332 1.327089 1.907913 1.129891 1.290101 0.971341 1.256281 1.092597 0.990651 1.187464 1.399352 1.185068 1.340344 1.204875 1.280953 1.296073 1.365064 1.105189 1.254627 1.251944 1.608091 1.141816 1.460091 1.319410 1.403647 1.885401 2.344021 1.353063 1.429876 2.043870 1.459755 1.745230 2.125224 1.206944 1.152776 1.586516 1.049892 1.153204 1.443477 1.100165 1.126803 1.113292 1.188936 1.190321 0.953466 1.354653 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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0.000001145 0.000002922 -0.000002355 212.15929999999992 AuxInfo=1/0/N:17,13,5,6,7,16,14,12,9,10,11,4,8,15,3,2,1/E:(3,4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OO1CC3CCCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s10;s9s11;s11;;s1s2s14;s14;s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000221749 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,13,5,6,7,16,14,12,9,10,11,4,8,15,3,2,1/E:(3,4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OO1CC3CCCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s10;s9s11;s11;;s1s2s14;s14;s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3403.inp" -scrdir="/scratch/" chk=000221749-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 000221749 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000059 0.000016 0.056427 0.012462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.127731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.3745156466 214 496 214 64 64 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 39 39 39 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 0 212.15929999999992 AuxInfo=1/0/N:17,13,5,6,7,16,14,12,9,10,11,4,8,15,3,2,1/E:(3,4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OO1CC3CCCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s10;s9s11;s11;;s1s2s14;s14;s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357279 0.000000 2.952867 4.817586 0.000000 2.456196 4.091536 1.549818 0.000000 4.483125 6.244327 1.552749 2.568626 0.000000 3.041101 5.288192 1.559820 2.546356 2.510077 0.000000 3.087453 4.408174 1.558980 2.548983 2.507150 2.555614 0.000000 1.439982 2.889752 2.618820 1.425537 3.923263 3.177260 3.171142 0.000000 3.718680 5.031328 2.594049 1.419020 2.881795 3.642733 3.663239 2.398951 0.000000 2.451219 2.987870 3.923347 2.490680 5.053060 4.481615 4.489870 1.407759 2.795033 0.000000 3.756668 4.228000 4.457572 2.907853 5.226869 5.199141 5.215067 2.453250 2.459420 1.415283 0.000000 4.225640 5.096642 3.907850 2.485591 4.289655 4.830052 4.851346 2.787551 1.412561 2.418911 1.413667 0.000000 4.999152 5.007857 5.976039 4.426287 6.700679 6.669447 6.685231 3.845852 3.861001 2.549525 1.518479 2.562738 0.000000 2.390207 2.477133 4.886291 4.775465 6.421687 4.669307 4.431394 3.769308 6.075580 4.432939 5.838513 6.521878 6.824677 0.000000 1.419553 1.245446 4.139380 3.656807 5.661675 4.315335 3.822683 2.500452 4.829332 3.041915 4.421014 5.141795 5.421234 1.519589 0.000000 3.781967 2.907841 6.277818 6.120645 7.790104 6.170096 5.611228 5.043389 7.361602 5.488823 6.871768 7.687126 7.672682 1.541673 2.556544 0.000000 4.943727 4.435821 7.247671 7.303236 8.730558 6.891692 6.555222 6.313982 8.617207 6.859895 8.266052 9.039959 9.093072 2.553992 3.920327 1.542729 0.000000 5.078962 6.875130 2.179116 3.515306 1.105326 2.718177 2.712473 4.769661 3.980280 5.999975 6.285159 5.390748 7.774024 6.748120 6.196693 8.091613 8.883633 0.000000 4.930156 6.837240 2.218302 2.857938 1.105662 2.765385 3.497052 4.226493 2.829424 5.206810 5.200640 4.147574 6.609793 7.015424 6.229108 8.453462 9.389692 1.782359 0.000000 4.948629 6.381021 2.218795 2.856260 1.105829 3.499996 2.766327 4.219822 2.842402 5.207009 5.205859 4.158673 6.614582 6.905665 5.996955 8.174657 9.219141 1.783872 1.795949 0.000000 3.608310 5.926890 2.206219 2.801017 2.761451 1.105829 3.522976 3.490689 3.578466 4.600047 5.128615 4.674050 6.533540 5.403347 4.982537 6.938734 7.661580 3.088030 2.555601 3.794840 0.000000 3.912563 6.061400 2.197132 3.508395 2.720580 1.106778 2.783327 4.203147 4.553121 5.547256 6.268292 5.823802 7.752614 5.170918 5.046284 6.606804 7.149916 2.458966 3.067812 3.744869 1.790591 0.000000 2.336288 4.618919 2.215168 2.809161 3.490675 1.101409 2.829618 2.911093 4.084451 4.183784 5.148170 5.081573 6.551184 3.694247 3.521409 5.216064 5.891417 3.730922 3.797310 4.382111 1.788820 1.792523 0.000000 3.963734 5.323466 2.196470 3.509939 2.704916 2.796232 1.106513 4.205022 4.562715 5.558671 6.280881 5.835867 7.765541 4.979454 4.648651 6.109808 6.850505 2.439155 3.730132 3.051054 3.801393 2.566329 3.181425 0.000000 3.650511 4.495979 2.207758 2.793421 2.775829 3.524652 1.105422 3.458389 3.607522 4.589121 5.136057 4.699289 6.539540 5.022665 4.207926 6.044198 7.113850 3.104811 3.807947 2.575982 4.380624 3.800765 3.845250 1.791286 0.000000 2.411124 3.553663 2.216751 2.830911 3.489092 2.815382 1.101594 2.927000 4.125572 4.219451 5.193325 5.129240 6.597623 3.374535 2.883578 4.513238 5.469713 3.717542 4.380994 3.805964 3.842161 3.137873 2.642731 1.786799 1.788384 0.000000 4.616256 6.010491 2.789306 2.171587 2.447604 3.884351 3.911243 3.400706 1.092798 3.887381 3.432982 2.155460 4.717296 6.943165 5.768424 8.257489 9.464092 3.529246 2.215283 2.242719 3.737703 4.621493 4.567370 4.632457 3.788289 4.609439 0.000000 2.657553 2.577946 4.784081 3.467521 6.032702 5.178718 5.181125 2.165547 3.888675 1.093913 2.178155 3.417983 2.758510 4.112771 2.800183 4.969881 6.350572 6.924589 6.224421 6.221269 5.341929 6.222094 4.677565 6.231999 5.318082 4.705581 4.981174 0.000000 5.321765 6.101384 4.766553 3.465436 4.865235 5.716291 5.741495 3.883754 2.172577 3.418326 2.175071 1.096369 2.776035 7.613199 6.218354 8.754846 10.123938 5.965397 4.586124 4.601496 5.458493 6.663779 6.068224 6.676935 5.494631 6.119620 2.467124 4.334374 0.000000 2.600208 3.170906 5.161007 5.008111 6.694688 4.654285 4.999063 3.967042 6.279774 4.549931 5.951405 6.679088 6.886409 1.108073 2.138439 2.196498 2.801860 7.031421 7.142999 7.304308 5.217579 5.190948 3.581700 5.525337 5.714250 4.031610 7.161815 4.171226 7.763203 0.000000 2.593044 3.175324 4.458961 4.701185 5.927418 4.164048 3.837540 3.986915 6.087235 4.932218 6.288065 6.757242 7.432965 1.108319 2.141034 2.196496 2.808324 6.092873 6.599974 6.460080 5.029979 4.463429 3.250647 4.185207 4.542158 2.789787 6.828870 4.829200 7.848757 1.762784 0.000000 5.191441 5.286729 6.461703 4.938252 7.278253 6.923211 7.253981 4.204833 4.513256 2.868772 2.180741 3.302586 1.106193 6.878170 5.599720 7.716022 9.058665 8.327068 7.110821 7.332747 6.695775 8.027989 6.698171 8.317000 7.248735 7.079607 5.399865 2.808759 3.556415 6.775559 7.570975 0.000000 5.225821 4.718023 6.456495 4.930521 7.263573 7.245023 6.934556 4.204507 4.500764 2.878696 2.178154 3.288280 1.106103 6.797016 5.369550 7.448027 8.919696 8.314748 7.313587 7.092580 7.251022 8.307554 7.050426 8.037877 6.686272 6.750149 5.385014 2.828564 3.536580 6.974401 7.475376 1.779495 0.000000 5.897625 6.011893 6.462486 4.940602 6.959953 7.235573 7.260863 4.630201 4.080049 3.466554 2.177409 2.670441 1.103433 7.842676 6.418461 8.728542 10.155847 8.060202 6.765168 6.777394 7.010885 8.297126 7.256964 8.315542 7.037380 7.313206 4.738382 3.828069 2.422849 7.913359 8.390259 1.785530 1.785370 0.000000 4.085658 2.826005 6.830224 6.433694 8.363107 6.769413 6.302128 5.200860 7.561792 5.360267 6.704731 7.685994 7.304781 2.173594 2.782778 1.105977 2.186411 8.778343 8.956266 8.711931 7.435108 7.332974 5.800809 6.924030 6.664683 5.231256 8.533949 4.651384 8.719908 2.553986 3.102023 7.260354 6.999550 8.389377 0.000000 4.084936 2.841866 6.318127 6.202236 7.763992 6.441468 5.428081 5.221838 7.408383 5.696449 7.013909 7.761519 7.832071 2.173616 2.790964 1.105933 2.186499 8.046035 8.531120 8.019984 7.304445 6.834803 5.601300 5.908931 5.694611 4.347701 8.261515 5.258508 8.804018 3.101987 2.548471 8.017209 7.509934 8.850507 1.766375 0.000000 5.101235 4.887610 7.496244 7.515050 8.995365 6.944728 7.006973 6.486730 8.819507 6.982388 8.393295 9.206845 9.180342 2.824011 4.240125 2.200932 1.106513 9.162895 9.549285 9.581377 7.595861 7.227291 5.883599 7.312388 7.669856 5.950333 9.685050 6.427784 10.290079 2.618286 3.171233 9.019843 9.090631 10.253345 2.555998 3.113009 0.000000 5.100174 4.896971 7.026681 7.315102 8.434027 6.620862 6.222585 6.503371 8.686405 7.246393 8.644890 9.270416 9.609902 2.823555 4.245331 2.200979 1.106468 8.454844 9.146376 8.948906 7.465665 6.714320 5.683816 6.347182 6.833350 5.180780 9.442634 6.884783 10.361994 3.160103 2.624667 9.646295 9.493731 10.638144 3.112993 2.556705 1.786621 0.000000 5.890896 5.040740 8.231698 8.240689 9.708091 7.955836 7.454051 7.209979 9.522283 7.655627 9.041471 9.878828 9.771008 3.517354 4.743537 2.196060 1.104825 9.864946 10.401661 10.137277 8.741922 8.210043 6.969853 7.748208 7.923329 6.361236 10.388254 7.067934 10.948280 3.819866 3.824210 9.737323 9.495812 10.845079 2.530109 2.529705 1.785613 1.785502 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,13,5,6,7,16,14,12,9,10,11,4,8,15,3,2,1/E:(3,4,5)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:39OO1CC3CCCC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s4;s8;s10;s9s11;s11;;s1s2s14;s14;s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s13;s13;s13;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5774426 0.2974857 0.2114479 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= 10731 NPrTT= 53724 LenC2= 9680 LenP2D= 30944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.88D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 209 209 209 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.823798308143 -733.804896845182 0.018901462961 -734.060960037369 -0.256063192187 -733.351437928881 0.709522108488 -734.224687596139 -0.873249667258 -734.273108396063 -0.048420799924 -734.277317209948 -0.004208813885 -734.277552562910 -0.000235352963 -734.277589087726 -0.000036524816 -734.277593334354 -0.000004246628 -734.277681275624 -0.000087941270 -734.277681389754 -0.000000114130 -734.277681480700 -0.000000090946 -734.277681629663 -0.000000148963 -734.277681644537 -0.000000014874 -734.277681645660 -0.000000001123 -734.277681645729 -0.000000000068 -734.277681645726 0.000000000003 -734.277681646 18 7.304460516304e+02 -4.149528508756e+03 1.464430259833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606968. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.78D+02 8.54D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.05D+02 1.87D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.65D-01 3.90D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 5.58D-05 7.84D-04. 55 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 7.47D-09 7.69D-06. 4 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 5.70D-13 6.25D-08. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 5.35D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.292 -7.378 190.171 2.784 -1.266 116.072 326.152 -4.564 330.307 8.091 -12.524 200.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2803.600S Fri Dec 1 14:55:56 2017 -18.80981 -18.76650 -10.03432 -9.96250 -9.91945 -9.91637 -9.91389 -9.91339 -9.90072 -9.90005 -9.89907 -9.89843 -9.89004 -9.88761 -9.88065 -9.87685 -9.87335 -1.01039 -0.94167 -0.78241 -0.73867 -0.72967 -0.69032 -0.67809 -0.64493 -0.61967 -0.61179 -0.60841 -0.57951 -0.54074 -0.53076 -0.50345 -0.48372 -0.44899 -0.43735 -0.42931 -0.42323 -0.40832 -0.39225 -0.38702 -0.38565 -0.37765 -0.37228 -0.37047 -0.36797 -0.35358 -0.34162 -0.33854 -0.33284 -0.32769 -0.32296 -0.31571 -0.31195 -0.30808 -0.30450 -0.29804 -0.29166 -0.28773 -0.28141 -0.27698 -0.26460 -0.23238 -0.21497 -0.20448 -0.05662 -0.03219 -0.02432 0.06126 0.07537 0.08454 0.09315 0.09845 0.10641 0.10973 0.11282 0.11759 0.12781 0.13029 0.14171 0.14714 0.14920 0.15185 0.15552 0.15805 0.16730 0.16889 0.17275 0.17386 0.17756 0.18067 0.18447 0.19163 0.19493 0.20269 0.20926 0.21241 0.21488 0.22582 0.22939 0.23184 0.23929 0.24640 0.25213 0.25540 0.26370 0.27257 0.27611 0.28707 0.28887 0.29471 0.29824 0.30310 0.30702 0.31317 0.32106 0.32677 0.34733 0.35797 0.36104 0.36989 0.37743 0.38369 0.38760 0.39097 0.39401 0.40452 0.40786 0.41556 0.42208 0.43325 0.44421 0.45402 0.46442 0.46901 0.47676 0.48183 0.49354 0.49785 0.50399 0.50774 0.54322 0.54635 0.56034 0.57428 0.60244 0.62090 0.63584 0.64018 0.67245 0.69551 0.72980 0.73727 0.75507 0.76407 0.78457 0.81722 0.85477 0.89063 0.89699 0.90475 0.91273 0.93328 0.95675 0.97455 0.97955 0.98891 0.99823 1.00492 1.02141 1.04113 1.04822 1.06030 1.06959 1.07535 1.08843 1.09904 1.10329 1.10754 1.12546 1.14555 1.15157 1.16297 1.17710 1.20437 1.21926 1.22615 1.25440 1.27490 1.28571 1.30732 1.32893 1.35271 1.42011 1.42973 1.50549 1.67462 1.76429 22.32928 22.39623 22.54177 22.54849 22.58750 22.59801 22.62845 22.64308 22.64951 22.65270 22.66052 22.70407 22.71427 22.72189 22.80731 41.52523 41.55646 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 O O 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 -0.326901 -0.197414 0.173928 0.302472 -0.751004 -0.727106 -0.720317 0.244178 -0.368696 -0.480861 0.478391 -0.479895 -0.812637 -0.491885 0.206369 -0.338586 -0.685436 0.217461 0.216395 0.217759 0.215641 0.201606 0.255871 0.206002 0.222170 0.232174 0.252723 0.259355 0.229385 0.241019 0.241691 0.229445 0.236455 0.222520 0.217023 0.218472 0.208896 0.209157 0.224184 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 O O C C C C C C C C C C C C C C C -0.326901 -0.197414 0.173928 0.302472 -0.099389 -0.053989 -0.059970 0.244178 -0.115973 -0.221506 0.478391 -0.250510 -0.124218 -0.009175 0.206369 0.096909 -0.043200 0.00000 6.67022460e-02 -3.47302694e-01 4.64683039e-01 2.05292456e+02 -7.37780231e+00 1.90171283e+02 2.78374545e+00 -1.26563505e+00 1.16071617e+02 -0.0009 -0.0008 -0.0008 6.7600 9.5859 13.1969 31.3810 35.2705 38.1961 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1962 35.1660 38.1173 44.9413 61.2423 72.7439 95.8268 99.0766 155.9275 182.9890 195.0348 230.5595 234.5928 236.4139 249.9996 270.4073 284.3867 312.8171 328.7420 334.0567 355.3785 359.0740 394.1519 415.3986 485.1081 492.6335 503.0711 535.0730 576.8179 592.9738 640.5213 691.7500 717.7585 736.0097 753.8265 826.6358 828.4916 854.2009 866.5906 888.6851 900.9827 920.9623 930.3237 942.4384 946.1670 959.5339 1004.1785 1022.5653 1028.7004 1048.6453 1049.5166 1061.6399 1081.0102 1098.4810 1124.2265 1147.6811 1161.9975 1204.8988 1218.2278 1218.9643 1237.1306 1268.1124 1285.5952 1286.1553 1292.6238 1357.8112 1362.2238 1369.8583 1374.4523 1392.8605 1396.0710 1398.4004 1406.1387 1437.3326 1457.3222 1469.4587 1469.8599 1472.2142 1473.5744 1474.8352 1479.6344 1479.8438 1485.2954 1490.2123 1499.5631 1504.3270 1574.4261 1623.1786 1663.0247 2972.9549 2974.1955 2977.4043 2977.9030 2982.4979 2983.7028 3003.9309 3026.7837 3050.3617 3056.9131 3063.4633 3067.4301 3071.8871 3075.8044 3077.8378 3078.1242 3085.2843 3106.1322 3110.4696 3126.6307 3160.2378 3175.2048 3.3512 1.2038 1.9522 2.4071 3.9272 3.6968 2.9629 2.8220 3.9609 3.4277 1.2699 2.3013 1.0905 1.4633 1.7666 3.7698 3.6478 4.2132 1.5616 1.5326 2.7008 2.8891 2.7546 2.7329 3.4431 3.1791 3.3421 2.8855 5.2878 4.2465 4.1338 5.3576 6.2342 1.1760 3.9731 1.3260 2.6246 3.6794 1.3390 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