Gaussian 09 GINC-KIMIK2033 CBGUSER 000114222 EM64L-G09RevD.01 22-Aug-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 224.1699999999999 0 1 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,9,14,16,13,18,11,15,17,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-374.inp" -scrdir="/scratch/" chk=000114222.chk nprocshared=4 mem=7GB #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 000114222 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 17 42 18 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 14 35 36 37 15 38 16 39 17 18 17 40 41 1.3629 0.9726 1.2331 1.5304 1.532 1.0972 1.0971 1.5313 1.0966 1.0967 1.5326 1.097 1.0968 1.5305 1.0967 1.0966 1.5335 1.0974 1.0974 1.5301 1.097 1.0972 1.5081 1.098 1.098 1.5209 1.0966 1.0964 1.3866 1.3865 1.0943 1.0946 1.0946 1.3949 1.087 1.395 1.0863 1.3949 1.4562 1.3948 1.0868 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 13 10 10 10 35 35 36 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 2 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 42 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 14 14 35 36 37 36 37 37 15 38 38 16 39 39 17 18 18 17 40 40 15 16 16 15 41 41 109.0728 113.3515 109.0918 109.4034 108.9375 109.0797 106.7654 111.2236 109.5425 109.418 109.7518 109.6237 107.1926 113.2903 109.1505 109.0944 108.9701 109.3137 106.8179 111.1998 109.6189 109.7649 109.5602 109.4101 107.1998 112.8927 109.232 109.1298 109.4746 109.4589 106.4468 113.3452 109.4009 109.0936 108.9719 109.0764 106.7407 113.7822 109.5283 109.5533 109.1905 109.1783 105.2579 113.5321 109.3119 109.3221 108.6607 108.9675 106.8281 119.4297 119.3584 121.212 110.3459 110.8541 110.8896 108.1911 108.1673 108.2963 119.3919 119.7537 120.8542 119.3871 121.1461 119.4666 120.0024 119.1272 120.8703 120.0086 119.1968 120.7945 120.8727 119.1291 119.998 123.0098 119.667 117.3232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 42 42 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 31 31 32 32 8 8 8 33 33 33 34 34 34 9 9 14 14 9 9 13 13 11 11 38 38 11 11 39 39 13 13 18 18 13 13 17 17 14 14 40 40 1 1 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 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 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 4 4 4 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 15 16 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 35 36 37 35 36 37 35 36 37 15 38 15 38 16 39 16 39 17 18 17 18 17 40 17 40 1 16 1 16 2 41 2 41 1 15 1 15 -179.9459 -0.1264 -179.0532 59.4439 -57.7946 -57.486 -178.9889 63.7726 58.9716 -62.5313 -179.7698 176.9413 55.3313 -61.049 55.2877 -66.3223 177.2974 -60.9031 177.4869 61.1065 178.4367 -60.2654 57.2293 -60.1827 61.1153 178.6099 57.2984 178.5964 -63.9089 179.5577 -58.3965 57.605 -58.7312 63.3146 179.3162 57.6705 179.7163 -64.2821 178.7447 56.9142 -59.5133 57.4123 -64.4181 179.1544 -59.8404 178.3291 61.9016 -179.4732 58.0176 -56.9611 58.6175 -63.8917 -178.8704 -57.7059 179.7849 64.8062 177.0436 55.5505 -61.0613 -60.8866 177.6203 61.0085 55.292 -66.2012 177.1871 90.0058 -89.945 -147.2994 32.7497 -32.7122 147.337 179.9225 60.0836 -60.2453 -58.2212 -178.0601 61.611 57.8304 -62.0086 177.6626 -179.9432 -0.1052 0.0067 179.8447 179.948 0.0971 -0.0019 -179.8528 -0.0078 179.9364 -179.844 0.1001 -0.0017 -179.923 179.8517 -0.0695 179.8222 0.0043 -0.1209 -179.9389 -0.0327 179.9734 179.9109 -0.0829 -179.8206 0.0005 0.0994 179.9205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 9341 LenP2D= 29369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.32D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00285 0.00329 0.00346 0.00363 0.00364 0.00418 0.00447 0.00576 0.01342 0.01599 0.01906 0.02137 0.02157 0.02166 0.02180 0.02184 0.02192 0.02221 0.02228 0.03445 0.03452 0.03456 0.03463 0.03466 0.03478 0.03550 0.04096 0.04744 0.04795 0.04802 0.04808 0.04808 0.04821 0.04872 0.05403 0.05533 0.05616 0.07038 0.08257 0.08399 0.08435 0.08439 0.08453 0.08455 0.08468 0.09142 0.12229 0.12245 0.12264 0.12275 0.12291 0.12297 0.12443 0.12942 0.15166 0.15893 0.16000 0.16001 0.16007 0.16016 0.16079 0.16862 0.20964 0.21795 0.21906 0.21909 0.21910 0.21928 0.21936 0.22191 0.22212 0.22638 0.23527 0.24671 0.24917 0.25095 0.25507 0.28262 0.29211 0.29262 0.29330 0.29389 0.29426 0.29785 0.30623 0.31793 0.33376 0.33847 0.33887 0.33964 0.33968 0.33993 0.34000 0.34010 0.34015 0.34021 0.34040 0.34052 0.34056 0.34061 0.34074 0.34078 0.34254 0.34289 0.34330 0.34839 0.35109 0.35232 0.35438 0.37538 0.42404 0.43168 0.46268 0.46613 0.47388 0.49359 0.51796 0.52900 0.88444 RFO step: Lambda=-1.35764262D-08. 1 2 0.00096590 0.00000041 0.00000026 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.65379 1.86899 2.38976 2.92061 2.92058 2.09789 2.09762 2.92083 2.09787 2.09809 2.91859 2.09844 2.09797 2.92047 2.09810 2.09816 2.93784 2.09618 2.09502 2.92178 2.09810 2.09824 2.87326 2.09417 2.09244 2.91794 2.09620 2.09618 2.66543 2.68862 2.08944 2.09103 2.09111 2.68426 2.07280 2.66374 2.07283 2.69168 2.80216 2.67363 2.07481 2.10261 1.93797 1.97803 1.90760 1.90615 1.90759 1.90619 1.85420 1.97612 1.90688 1.90850 1.90655 1.90743 1.85441 1.97294 1.90857 1.90700 1.90997 1.90706 1.85454 1.97921 1.90617 1.90696 1.90623 1.90713 1.85396 1.96968 1.91430 1.91373 1.90558 1.90181 1.85518 1.97696 1.90828 1.90907 1.90561 1.90588 1.85400 1.96478 1.89576 1.89435 1.92297 1.91912 1.86381 1.97214 1.90451 1.90430 1.91251 1.91218 1.85446 2.11983 2.10905 2.05364 1.94748 1.93660 1.93687 1.88116 1.88143 1.87749 2.13236 2.11109 2.03974 2.12291 2.08172 2.07854 2.07176 2.09784 2.11358 2.08860 2.09642 2.09816 2.05273 2.13336 2.09710 2.15643 2.10981 2.01695 3.14104 0.00346 -3.14063 1.01355 -1.00931 -1.00846 -3.13747 1.12285 1.01324 -1.11577 -3.13863 -3.12349 1.02724 -0.99589 1.02752 -1.10493 -3.12806 -0.99419 -3.12665 1.13341 -3.13084 -1.00065 1.02042 -1.00165 1.12854 -3.13357 1.02043 -3.13256 -1.11149 -3.13878 -1.01005 1.02092 -1.00711 1.12162 -3.13060 1.01684 -3.13761 -1.10665 -3.14127 1.01253 -1.01095 1.01176 -1.11763 -3.14111 -1.00943 -3.13883 1.12088 -3.12639 1.02237 -0.99784 1.02316 -1.11126 -3.13147 -0.99619 -3.13061 1.13236 -3.13837 1.01257 -1.00671 -1.00749 -3.13973 1.12418 1.01272 -1.11952 -3.13880 1.59410 -1.50740 -2.57009 0.61160 -0.52036 2.66133 -3.14119 1.04387 -1.04254 -1.01344 -3.11156 1.08521 1.01475 -1.08337 3.11340 -3.09943 0.04486 0.00330 -3.13560 3.10039 -0.04593 -0.00259 3.13428 -0.00097 -3.13988 3.13804 -0.00088 -0.00044 3.13682 -3.13732 -0.00005 -3.13985 -0.00218 -0.00096 3.13670 -0.00058 -3.14153 -3.13943 0.00280 3.14035 0.00287 0.00309 -3.13439 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00015 -0.00010 -0.00010 -0.00014 -0.00013 -0.00013 -0.00017 -0.00061 -0.00056 -0.00056 -0.00056 -0.00051 -0.00051 -0.00058 -0.00053 -0.00053 0.00011 0.00010 0.00011 0.00011 0.00009 0.00010 0.00015 0.00014 0.00014 0.00001 -0.00005 -0.00004 -0.00001 -0.00007 -0.00006 -0.00001 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00104 0.00103 0.00106 0.00104 0.00109 0.00107 0.00036 0.00033 0.00035 0.00034 0.00032 0.00033 0.00035 0.00032 0.00034 0.00003 -0.00006 0.00005 -0.00005 0.00005 -0.00007 0.00003 -0.00009 -0.00008 -0.00006 0.00001 0.00003 -0.00008 -0.00003 0.00004 0.00009 0.00001 0.00004 -0.00001 0.00002 -0.00005 0.00000 -0.00003 0.00002 0.00007 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00003 -0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00005 -0.00006 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00008 -0.00002 -0.00006 0.00004 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00004 0.00006 -0.00010 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00012 0.00010 0.00004 0.00001 0.00006 0.00005 0.00002 0.00007 0.00003 0.00000 0.00005 -0.00038 -0.00039 -0.00038 -0.00040 -0.00041 -0.00040 -0.00038 -0.00039 -0.00038 0.00020 0.00023 0.00018 0.00025 0.00028 0.00023 0.00020 0.00023 0.00018 -0.00053 -0.00050 -0.00053 -0.00052 -0.00048 -0.00052 -0.00054 -0.00050 -0.00054 0.00031 0.00028 0.00030 0.00027 0.00024 0.00026 0.00032 0.00029 0.00031 -0.00010 -0.00014 -0.00017 -0.00011 -0.00014 -0.00017 -0.00010 -0.00014 -0.00017 0.00016 0.00016 0.00017 0.00021 0.00021 0.00022 0.00019 0.00019 0.00020 0.00162 0.00163 0.00161 0.00162 0.00164 0.00165 0.00064 0.00059 0.00063 0.00062 0.00057 0.00061 0.00062 0.00058 0.00062 0.00003 -0.00003 0.00002 -0.00004 0.00003 -0.00007 0.00003 -0.00007 -0.00006 -0.00007 0.00000 -0.00002 -0.00005 -0.00002 0.00005 0.00008 0.00003 0.00005 0.00004 0.00006 -0.00005 -0.00004 -0.00006 -0.00006 0.00003 0.00001 0.00000 -0.00003 2.65377 1.86900 2.38976 2.92058 2.92056 2.09790 2.09761 2.92081 2.09787 2.09810 2.91861 2.09845 2.09795 2.92046 2.09810 2.09817 2.93779 2.09619 2.09501 2.92177 2.09810 2.09824 2.87321 2.09418 2.09240 2.91794 2.09619 2.09618 2.66538 2.68866 2.08943 2.09102 2.09111 2.68424 2.07283 2.66369 2.07285 2.69172 2.80213 2.67360 2.07480 2.10259 1.93800 1.97804 1.90761 1.90614 1.90758 1.90620 1.85418 1.97616 1.90690 1.90848 1.90654 1.90743 1.85437 1.97294 1.90858 1.90700 1.90997 1.90706 1.85453 1.97925 1.90619 1.90695 1.90622 1.90713 1.85392 1.96971 1.91427 1.91373 1.90561 1.90179 1.85517 1.97697 1.90832 1.90904 1.90561 1.90588 1.85398 1.96477 1.89573 1.89437 1.92302 1.91906 1.86384 1.97213 1.90449 1.90431 1.91253 1.91219 1.85446 2.11992 2.10903 2.05358 1.94752 1.93660 1.93681 1.88117 1.88143 1.87748 2.13239 2.11115 2.03964 2.12297 2.08167 2.07853 2.07176 2.09784 2.11359 2.08859 2.09647 2.09812 2.05273 2.13337 2.09708 2.15638 2.10985 2.01696 3.14116 0.00356 -3.14059 1.01356 -1.00925 -1.00841 -3.13744 1.12293 1.01327 -1.11577 -3.13858 -3.12387 1.02685 -0.99627 1.02712 -1.10534 -3.12846 -0.99457 -3.12704 1.13303 -3.13064 -1.00042 1.02060 -1.00140 1.12882 -3.13334 1.02063 -3.13233 -1.11132 -3.13932 -1.01055 1.02039 -1.00763 1.12114 -3.13111 1.01630 -3.13812 -1.10718 -3.14095 1.01281 -1.01065 1.01203 -1.11739 -3.14085 -1.00911 -3.13853 1.12119 -3.12649 1.02223 -0.99802 1.02306 -1.11140 -3.13165 -0.99628 -3.13074 1.13219 -3.13821 1.01273 -1.00653 -1.00728 -3.13952 1.12440 1.01291 -1.11933 -3.13860 1.59572 -1.50577 -2.56848 0.61322 -0.51872 2.66297 -3.14055 1.04447 -1.04191 -1.01282 -3.11099 1.08582 1.01538 -1.08279 3.11402 -3.09940 0.04483 0.00332 -3.13564 3.10042 -0.04600 -0.00255 3.13421 -0.00103 -3.13995 3.13803 -0.00090 -0.00049 3.13681 -3.13726 0.00004 -3.13983 -0.00214 -0.00092 3.13676 -0.00062 -3.14157 -3.13949 0.00275 3.14038 0.00288 0.00308 -3.13442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.004026 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.385954e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 17 42 18 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 14 35 36 37 15 38 16 39 17 18 17 40 41 1.4043 0.989 1.2646 1.5455 1.5455 1.1102 1.11 1.5456 1.1101 1.1103 1.5444 1.1104 1.1102 1.5454 1.1103 1.1103 1.5546 1.1093 1.1086 1.5461 1.1103 1.1103 1.5205 1.1082 1.1073 1.5441 1.1093 1.1092 1.4105 1.4228 1.1057 1.1065 1.1066 1.4204 1.0969 1.4096 1.0969 1.4244 1.4828 1.4148 1.0979 1.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 13 10 10 10 35 35 36 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 2 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 42 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 14 14 35 36 37 36 37 37 15 38 38 16 39 39 17 18 18 17 40 40 15 16 16 15 41 41 111.0375 113.3327 109.2975 109.2144 109.2967 109.2166 106.2378 113.2234 109.2561 109.349 109.2372 109.2876 106.2498 113.0412 109.353 109.263 109.4332 109.2667 106.2576 113.4005 109.2156 109.2608 109.2189 109.2706 106.224 112.8544 109.6812 109.6486 109.1818 108.9655 106.2941 113.2714 109.3366 109.3815 109.1834 109.1991 106.2264 112.5737 108.6192 108.538 110.1783 109.9576 106.7882 112.9951 109.1205 109.1084 109.5789 109.5599 106.2529 121.4575 120.8396 117.6648 111.5824 110.9592 110.9742 107.7825 107.7981 107.572 122.1751 120.9563 116.8684 121.6338 119.274 119.0916 118.7031 120.1975 121.0993 119.668 120.116 120.2155 117.6125 122.2323 120.1548 123.5543 120.883 115.5627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 42 42 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 31 31 32 32 8 8 8 33 33 33 34 34 34 9 9 14 14 9 9 13 13 11 11 38 38 11 11 39 39 13 13 18 18 13 13 17 17 14 14 40 1 1 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 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 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 17 17 4 4 4 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 15 16 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 14 13 14 13 14 35 36 37 35 36 37 35 36 37 15 38 15 38 16 39 16 39 17 18 17 18 17 40 17 40 1 16 1 16 2 41 2 41 1 15 1 179.9684 0.1983 -179.9448 58.072 -57.8295 -57.7805 -179.7637 64.3348 58.0544 -63.9288 -179.8303 -178.9626 58.8567 -57.0602 58.8727 -63.308 -179.2249 -56.963 -179.1437 64.9394 -179.3839 -57.333 58.4657 -57.3901 64.6608 -179.5405 58.4665 -179.4827 -63.6839 -179.8391 -57.8718 58.4942 -57.7032 64.2641 -179.3699 58.2606 -179.7721 -63.4061 -179.9812 58.0135 -57.9232 57.9697 -64.0356 -179.9722 -57.8363 -179.8416 64.2218 -179.129 58.5777 -57.1722 58.623 -63.6703 -179.4203 -57.0772 -179.3706 64.8795 -179.8155 58.0161 -57.6801 -57.7247 -179.8931 64.4107 58.0247 -64.1437 -179.8399 91.3351 -86.3678 -147.2553 35.0419 -29.8144 152.4828 -179.9768 59.8096 -59.7333 -58.0657 -178.2793 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 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4.105903 4.610758 4.880686 5.078590 4.775833 4.430870 5.137750 5.436399 3.110074 2.561085 6.790596 7.025547 3.091503 2.531013 7.719443 7.926537 1.778473 0.000000 13.911965 13.069414 5.280734 4.251221 6.688934 2.808647 7.821764 2.178203 9.208134 1.109259 10.363909 2.182354 11.124058 10.884573 12.270750 12.041560 12.690950 13.173155 5.163414 5.459141 4.783432 4.445001 6.819187 7.034939 3.132905 2.579419 7.752894 7.948608 3.093308 2.532452 9.290415 9.442552 0.000000 13.867804 12.534313 5.272744 4.249464 6.683049 2.805822 7.806437 2.178040 9.196234 1.109250 10.342009 2.182102 10.904838 11.055498 12.060270 12.189667 12.657650 12.795564 5.449310 5.151094 4.442837 4.787449 7.045124 6.805890 2.576601 3.127468 7.933473 7.727726 2.533816 3.093399 9.452064 9.267442 1.774722 0.000000 16.168239 14.933857 7.360336 6.100445 8.672750 4.781028 9.936807 3.540723 11.249407 2.205181 12.493872 1.105685 13.170635 13.144674 14.375982 14.342440 14.922330 15.181296 7.465429 7.458229 6.263859 6.273154 8.804286 8.783331 4.937302 4.938628 10.025342 10.011055 3.818855 3.820651 11.341139 11.314428 2.531170 2.531346 0.000000 15.602243 14.063450 6.720744 5.318547 7.861559 4.282802 9.231874 2.843561 10.421408 2.197955 11.748969 1.106526 12.370744 12.536570 13.647282 13.790139 14.308874 14.404799 7.073274 6.834220 5.197020 5.506865 8.002374 7.773713 4.469213 4.813898 9.502296 9.313004 2.615278 3.167361 10.521262 10.334661 3.108467 2.547663 1.787245 0.000000 15.641755 14.545151 6.726874 5.319549 7.866209 4.284578 9.244698 2.843214 10.431605 2.198176 11.768125 1.106566 12.565387 12.384999 13.834658 13.658507 14.338459 14.743179 6.854077 7.070694 5.492180 5.209424 7.802451 7.975708 4.813617 4.475302 9.351039 9.498098 3.162649 2.617678 10.374921 10.492453 2.548888 3.108470 1.787454 1.785557 0.000000 4.569400 2.547052 5.793184 7.050262 4.703690 8.233714 3.544539 9.516920 2.791464 10.738059 2.187294 12.025536 1.096880 3.433362 2.151541 3.913627 3.424108 2.679224 6.229319 5.552235 6.932684 7.486057 5.328530 4.537353 8.061651 8.551163 4.200452 3.135774 9.427576 9.849639 3.757105 2.523711 10.981294 10.602005 12.890782 11.990953 12.329366 0.000000 4.629983 6.188927 5.676975 6.974102 4.627291 8.129753 3.435933 9.448031 2.761154 10.647091 2.180289 11.962706 3.420472 1.096895 3.924924 2.166482 3.431224 5.407679 5.424506 6.071499 7.420247 6.901067 4.498895 5.278321 8.402034 7.957337 2.990681 4.068174 9.781798 9.402869 2.530376 3.755756 10.513286 10.850576 12.813726 12.264995 11.965590 4.348053 0.000000 2.726876 5.846961 7.758269 9.181462 6.829957 10.220904 5.417146 11.633319 4.737644 12.732907 3.463605 14.126635 3.915285 2.178416 3.457155 1.097943 2.184196 4.713037 7.452151 7.923293 9.621318 9.238293 6.888878 7.416795 10.337687 9.993967 4.953351 5.665283 11.982125 11.687511 4.815453 5.562764 12.549232 12.820788 14.914702 14.450247 14.208335 5.011550 2.493819 0.000000 2.425572 2.069223 9.057486 10.477988 8.151686 11.489498 6.728430 12.898716 6.030107 13.972144 4.680054 15.365787 3.485372 4.903070 2.204694 4.117809 2.707299 1.112656 9.221191 8.701007 10.506500 10.942491 8.730344 8.200982 11.204102 11.625377 6.924609 6.246336 12.918163 13.285890 6.794822 6.119422 14.082590 13.733303 16.137327 15.415157 15.728997 3.777060 5.980590 4.816349 0.000000 0.989025 5.090799 9.333991 10.824842 8.442559 11.817042 6.925520 13.282035 6.226866 14.335016 4.727638 15.773796 4.431451 3.927796 3.260291 2.528820 1.986825 3.826217 9.136103 9.265450 11.155117 11.049460 8.713041 8.871317 11.754084 11.666375 6.636854 6.845373 13.549968 13.474775 6.585479 6.814930 14.209268 14.277241 16.529968 16.033743 15.972908 5.373484 4.641098 2.362160 3.385159 0.000000 1.0966472 0.0835441 0.0806981 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= 211 211 211 211 211 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 9285 LenP2D= 29084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.91D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.045860243388 -773.120735284698 -0.074875041310 -773.371241543696 -0.250506258998 -770.187419164681 3.183822379015 -773.131758499175 -2.944339334495 -773.473646356719 -0.341887857544 -773.494275787081 -0.020629430362 -773.496811006271 -0.002535219190 -773.497238542992 -0.000427536720 -773.497245105975 -0.000006562984 -773.497252431679 -0.000007325704 -773.497252663110 -0.000000231432 -773.497252696916 -0.000000033805 -773.497252829760 -0.000000132844 -773.497252838561 -0.000000008801 -773.497252838728 -0.000000000167 -773.497252838761 -0.000000000033 -773.497252838753 0.000000000008 -773.497252839 18 7.706408124270e+02 -4.162713129133e+03 1.437435108998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.85879693e-01 2.05829862e+00 -2.74081968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025015661 -0.016545602 -0.008323132 0.015603322 -0.042787432 0.014042134 -0.003444950 0.001389499 0.004737891 -0.004380740 -0.001265102 -0.008627262 -0.001052989 -0.000004741 -0.002581798 0.004057901 0.000526616 0.008969542 0.003019482 -0.001081918 0.000738846 0.002259605 -0.000956055 -0.005039392 -0.000752358 0.000868993 0.005599022 -0.002159820 0.000475464 -0.000757258 0.031440413 -0.007236427 0.016722827 0.002909467 -0.000467076 0.000155342 0.004237084 0.002285277 0.000722873 -0.011248060 0.013303259 -0.008189975 -0.008128979 -0.014776350 -0.001765940 0.006738575 0.013115684 0.000283400 0.010989138 0.013049052 0.002407088 -0.018725327 0.018400499 -0.011327625 -0.000196822 0.005098748 -0.006423021 -0.000809451 -0.006633757 -0.004430066 0.001102690 -0.005067348 0.006037137 0.001507214 0.006685784 0.004331993 0.001586891 0.006823209 0.005033814 -0.000065895 -0.005341203 0.006467054 -0.001340773 -0.006664960 -0.004270917 -0.001132889 0.005045114 -0.006139451 -0.000753437 0.005279832 -0.005487896 -0.002201942 -0.005962060 -0.003968132 0.000361297 -0.004939731 0.006675192 0.001068868 0.007021383 0.004231580 0.003245268 0.006402755 0.002201161 0.002085089 -0.005889229 0.003236354 -0.002183361 0.004385836 -0.006871993 -0.002025101 -0.006857870 -0.004274412 0.006959029 -0.000943518 -0.003439510 0.002156130 -0.004217197 0.006049622 0.002050572 0.006449056 0.003492485 -0.002330292 -0.006492393 0.000588716 0.004273833 0.004449452 0.001733723 -0.004728798 0.006547188 -0.003039979 -0.007024761 0.004209905 -0.003882755 -0.007949464 0.012317361 -0.005617284 0.042787432 0.008263117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.510866129593 -773.510960304355 -0.000094174762 -773.511086605384 -0.000126301030 -773.511086172972 0.000000432413 -773.511086890535 -0.000000717564 -773.511086896843 -0.000000006308 -773.511086954879 -0.000000058036 -773.511086955399 -0.000000000520 -773.511086955519 -0.000000000120 -773.511086955534 -0.000000000015 -773.511086956 10 7.694257066172e+02 -4.127094142921e+03 1.420391392586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811600 -18.751953 -9.988365 -9.974612 -9.925664 -9.925325 -9.921959 -9.921738 -9.915448 -9.902147 -9.894581 -9.890116 -9.887262 -9.885801 -9.885549 -9.884264 -9.883520 -9.877476 -0.990176 -0.939977 -0.794156 -0.735226 -0.721876 -0.705491 -0.699204 -0.675344 -0.642947 -0.606103 -0.595923 -0.573206 -0.551672 -0.523656 -0.513941 -0.510699 -0.507319 -0.500166 -0.454688 -0.428425 -0.420522 -0.412727 -0.408041 -0.397772 -0.384462 -0.384222 -0.377661 -0.371314 -0.362409 -0.358766 -0.352796 -0.347889 -0.333552 -0.332380 -0.326710 -0.322888 -0.312774 -0.309781 -0.297691 -0.297028 -0.291988 -0.284686 -0.282421 -0.276180 -0.274270 -0.270285 -0.257286 -0.239682 -0.208792 -0.195913 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-0.14539 0.27614 0.00313 0.00976 -0.00809 -0.05030 0.03619 0.00351 0.01533 -0.01691 0.02280 0.03149 -0.05044 -0.02394 0.02109 0.00505 0.01744 -0.01155 -0.00784 -0.00230 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13229 0.85946 0.94726 0.89697 1.08963 1.13128 1.23715 0.34063 0.34093 0.45727 1.13256 0.85914 0.97842 0.86624 1.24223 1.11412 0.99907 0.41302 0.26853 0.34878 1.17431 0.81421 0.72342 0.62048 0.85952 0.91487 0.87692 0.05309 0.20986 0.13989 1.17431 0.81421 0.72369 0.61857 0.85919 0.91382 0.87793 0.05244 0.20609 0.14169 1.17431 0.81422 0.72347 0.62023 0.85847 0.91436 0.87973 0.04414 0.19879 0.13838 1.17431 0.81422 0.72389 0.61789 0.86057 0.91362 0.87691 0.04860 0.19961 0.14243 1.17433 0.81419 0.72571 0.62018 0.85139 0.92009 0.87464 0.05088 0.22421 0.13185 1.17432 0.81423 0.72488 0.61198 0.85929 0.91309 0.87671 0.04569 0.19791 0.13577 1.17426 0.81416 0.72025 0.69608 0.85671 0.93247 0.88611 0.07208 0.26954 0.15385 1.17431 0.81428 0.72450 0.60701 0.85365 0.91570 0.87925 0.04479 0.19660 0.14616 1.17439 0.81395 0.75401 0.39913 0.88496 0.90399 0.79479 -0.09148 -0.28758 0.11602 1.17426 0.81436 0.72498 0.68419 0.87692 0.91566 0.90591 0.15641 0.23294 0.21078 1.17439 0.81389 0.75185 0.60083 0.88063 0.94631 0.77920 0.16323 0.21192 0.21515 1.17442 0.81400 0.75575 0.55631 0.88508 0.93311 0.78085 0.13305 0.15609 0.19768 1.17431 0.81393 0.75117 0.43374 0.89929 0.89431 0.83384 -0.04450 -0.14934 0.15257 1.17432 0.81413 0.74443 0.53080 0.89720 0.90567 0.83532 0.13201 0.09497 0.25061 1.17447 0.81386 0.77280 0.36748 0.76379 0.96401 0.79254 0.04429 -0.00618 0.14964 1.17461 0.81393 0.79192 0.49938 0.90949 0.86155 0.71964 0.18289 0.09026 0.16969 0.51388 0.29233 0.51365 0.28948 0.51372 0.29286 0.51384 0.29422 0.51377 0.29408 0.51357 0.29023 0.51360 0.29585 0.51372 0.29698 0.51417 0.27979 0.51348 0.27074 0.51352 0.29810 0.51358 0.29898 0.51305 0.28124 0.51286 0.27117 0.51423 0.29126 0.51416 0.29047 0.51139 0.27332 0.51093 0.27904 0.51096 0.27971 0.50949 0.20865 0.51544 0.24543 0.51273 0.26671 0.51124 0.27611 0.48222 0.15414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.432875 -0.222115 -0.386571 -0.381931 -0.366093 -0.372038 -0.387466 -0.353880 -0.575520 -0.356267 0.537811 -0.696410 -0.537392 -0.386348 0.240682 -0.379454 0.163301 -0.213368 0.193797 0.196876 0.193411 0.191943 0.192158 0.196206 0.190547 0.189307 0.206040 0.215788 0.188373 0.187442 0.205710 0.215972 0.194511 0.195367 0.215288 0.210032 0.209333 0.281852 0.239132 0.220554 0.212658 0.363639 0.00000 3.99776626e-01 2.11350876e+00 -3.65446613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0161 5.3720 -0.9289 5.5456 -110.9920 -114.5326 -110.8456 -26.1278 8.4652 -2.3116 1.1314 -2.4092 1.2778 -26.1278 8.4652 -2.3116 -171.5833 62.0228 -3.7279 -10.0024 133.6086 -59.6483 -43.4119 1.2051 -12.9580 15.4414 -16016.2564 -1085.9898 -481.8445 -678.0696 302.0416 -275.1408 2.2180 32.5241 -10.1441 -2887.2765 -2730.2718 -224.9285 -105.8558 89.0450 -20.0442 0 -773.511087 4.889E-9 1.062E-5 0.8411632,-1.7911833,0.9500201,-19.4253755,6.2936593,-1.7186033 C01 [X(C16H24O2)] 0.3997766 2.1135088 -0.3654466 @ -0.000005271 0.000001755 0.000003758 0.000005631 0.000002131 -0.000010319 0.000002797 -0.000002894 0.000014167 -0.000004358 -0.000006862 -0.000025888 0.000006768 -0.000011219 -0.000003290 0.000000133 0.000000619 0.000021951 -0.000005167 0.000004843 0.000002332 -0.000002953 -0.000002533 -0.000011112 -0.000019670 -0.000002192 0.000007874 0.000003738 0.000004703 0.000000104 0.000022467 -0.000034438 0.000016194 0.000003094 -0.000003385 -0.000013495 -0.000001793 0.000040987 -0.000000423 -0.000028784 -0.000014479 -0.000018749 0.000009976 -0.000040022 0.000009409 0.000004540 -0.000001813 0.000014900 0.000014683 0.000029345 0.000008379 -0.000009338 0.000019959 -0.000010508 -0.000003371 0.000002705 0.000001203 0.000002889 0.000008527 -0.000001331 0.000001597 -0.000000283 -0.000003481 -0.000000291 -0.000003306 0.000007146 0.000003328 -0.000006132 0.000006157 -0.000002070 0.000000893 -0.000007691 0.000002359 0.000008546 -0.000007378 -0.000003062 0.000005333 -0.000003484 0.000000234 0.000001984 0.000006865 -0.000000515 0.000005658 -0.000000660 0.000004951 0.000001026 -0.000009385 -0.000002192 -0.000004057 0.000001251 0.000005230 -0.000013103 0.000006541 -0.000000435 -0.000005753 -0.000015168 -0.000003301 0.000003707 0.000002175 -0.000000216 0.000009451 -0.000005102 -0.000001956 0.000007855 0.000000642 0.000000852 0.000001742 -0.000011450 -0.000004155 -0.000001950 -0.000000692 -0.000006116 -0.000016211 -0.000005208 0.000003621 0.000001174 0.000017587 -0.000001010 -0.000003257 0.000012690 0.000011332 -0.000000161 -0.000000061 -0.000004195 0.000011107 0.000003548 224.1699999999999 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,9,14,16,13,18,11,15,17,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000114222 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,9,14,16,13,18,11,15,17,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1045.inp" -scrdir="/scratch/" chk=000114222-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 000114222 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000071 0.000019 0.053067 0.020152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.375107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.7659900351 228 528 228 68 68 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,9,14,16,13,18,11,15,17,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.105399 0.000000 8.940312 8.063726 0.000000 10.426605 9.352435 1.545518 0.000000 8.023741 7.148812 1.545504 2.582502 0.000000 11.440557 10.393801 2.580991 1.545636 3.964816 0.000000 6.503017 5.930600 2.577281 3.961860 1.544448 5.158207 0.000000 12.898095 11.707292 3.965355 2.583554 5.166034 1.545444 6.507466 0.000000 5.779550 5.285386 3.966070 5.164569 2.582113 6.510707 1.554636 7.748041 0.000000 13.969672 12.816371 5.163028 3.966477 6.511513 2.582063 7.740160 1.546141 9.077579 0.000000 4.259795 4.311669 5.135245 6.481602 3.935724 7.716096 2.558020 9.048552 1.520464 10.297956 0.000000 15.400261 14.135034 6.505849 5.160394 7.742860 3.960959 9.068055 2.576842 10.324821 1.544107 11.616295 0.000000 3.715521 2.901493 5.894837 7.249191 4.785251 8.428946 3.424961 9.772890 2.557275 10.983968 1.410484 12.314554 0.000000 3.742935 5.111203 5.848728 7.225935 4.762840 8.389020 3.381415 9.752697 2.560072 10.950574 1.422757 12.297040 2.424291 0.000000 2.419751 2.423014 7.120658 8.537401 6.107270 9.640052 4.663488 11.035018 3.873949 12.183930 2.478088 13.558172 1.420449 2.828062 0.000000 2.468453 4.881711 7.071655 8.506852 6.078248 9.594828 4.619954 11.006815 3.863682 12.143886 2.472835 13.532284 2.817386 1.409591 2.460738 0.000000 1.404324 3.698783 7.632673 9.094753 6.652446 10.166023 5.147215 11.597337 4.375979 12.718445 2.856168 14.122842 2.447435 2.441915 1.424376 1.414823 0.000000 2.841299 1.264604 8.097615 9.480968 7.154387 10.531537 5.782364 11.910015 5.071996 13.019351 3.826115 14.386065 2.517014 4.310804 1.482842 3.825086 2.531716 0.000000 8.845727 8.454414 1.110154 2.180618 2.180595 2.808594 2.812953 4.255151 4.258987 5.281496 5.266055 6.688380 6.149245 5.724607 7.264299 6.893115 7.583516 8.337324 0.000000 8.799991 7.621002 1.110014 2.179437 2.179452 2.809376 2.796640 4.248733 4.249395 5.277403 5.242950 6.679511 5.764019 6.064218 6.925200 7.171240 7.550940 7.748760 1.775873 0.000000 10.676956 9.197996 2.180076 1.110147 2.812212 2.179934 4.246070 2.807941 5.279752 4.251886 6.652834 5.273189 7.286245 7.567322 8.626746 8.858376 9.330944 9.462644 3.095812 2.532975 0.000000 10.716138 9.900350 2.181367 1.110263 2.811824 2.180674 4.257201 2.817194 5.286580 4.258143 6.671116 5.284402 7.595025 7.298425 8.902150 8.635710 9.358457 9.951386 2.538498 3.095881 1.776207 0.000000 8.382166 7.845577 2.181544 2.820013 1.110448 4.259250 2.181656 5.296672 2.807962 6.701355 4.228082 7.836239 5.284770 4.856141 6.596317 6.241255 6.994557 7.757750 2.531665 3.096051 3.149101 2.593089 0.000000 8.356704 6.958969 2.180190 2.804442 1.110196 4.248919 2.179311 5.275520 2.809651 6.684773 4.219088 7.812332 4.851757 5.271909 6.242688 6.568343 6.981493 7.142759 3.095871 2.540014 2.576714 3.123552 1.776485 0.000000 11.322964 10.049604 2.803880 2.179743 4.248361 1.110266 5.265049 2.179617 6.682148 2.810048 7.781919 4.248212 8.332261 8.532968 9.489996 9.660111 10.096960 10.259811 3.122943 2.574526 2.537934 3.095627 4.789045 4.443436 0.000000 11.372172 10.706135 2.813482 2.180352 4.254450 1.110297 5.283491 2.180311 6.695421 2.809829 7.807208 4.250331 8.613479 8.305970 9.751954 9.467826 10.134066 10.723087 2.584048 3.140109 3.095508 2.532789 4.447621 4.785240 1.776029 0.000000 6.351384 6.430211 2.810476 4.259569 2.183967 5.284015 1.109253 6.698740 2.186447 7.829236 2.793005 9.211088 3.825522 3.145677 4.857954 4.323769 5.053094 6.091156 2.589742 3.118334 4.789455 4.464673 2.543660 3.097851 5.445713 5.173682 0.000000 6.319850 5.313988 2.814594 4.251302 2.183087 5.280392 1.108635 6.684867 2.183174 7.819552 2.777288 9.193944 3.200456 3.754801 4.366897 4.784323 5.036384 5.287534 3.150367 2.576818 4.434515 4.791882 3.098739 2.534439 5.151265 5.472427 1.774703 0.000000 13.098445 11.580478 4.252574 2.814370 5.284974 2.181144 6.683271 1.110268 7.824905 2.179769 9.170696 2.801653 9.798125 10.007265 11.101497 11.279079 11.781025 11.891914 4.788696 4.437833 2.581748 3.145150 5.481102 5.158454 2.535096 3.096480 7.046559 6.800406 0.000000 13.141779 12.155073 4.259277 2.814401 5.289676 2.181782 6.698076 1.110342 7.836136 2.180028 9.192379 2.804286 10.038678 9.814791 11.326766 11.115404 11.813475 12.294415 4.456841 4.788930 3.130472 2.591776 5.184842 5.455067 3.096457 2.537862 6.839082 7.047354 1.776094 0.000000 6.265954 6.201668 4.243223 5.279024 2.803848 6.683288 2.178324 7.827016 1.108189 9.204201 2.168483 10.386109 3.405611 2.724229 4.608723 4.110628 4.878935 5.896578 4.433257 4.774058 5.462635 5.165651 2.572604 3.134160 7.027571 6.805964 2.527977 3.090539 7.952853 7.757352 0.000000 6.253282 5.048407 4.235821 5.258368 2.791114 6.668010 2.176584 7.800599 1.107269 9.182611 2.164980 10.356102 2.701553 3.425745 4.105903 4.610758 4.880686 5.078591 4.775833 4.430870 5.137750 5.436399 3.110073 2.561084 6.790596 7.025547 3.091503 2.531013 7.719443 7.926536 1.778472 0.000000 13.911965 13.069414 5.280733 4.251221 6.688934 2.808646 7.821763 2.178203 9.208134 1.109259 10.363909 2.182353 11.124057 10.884573 12.270749 12.041560 12.690950 13.173155 5.163414 5.459141 4.783432 4.445000 6.819187 7.034939 3.132904 2.579419 7.752894 7.948608 3.093308 2.532451 9.290415 9.442552 0.000000 13.867804 12.534312 5.272743 4.249464 6.683049 2.805821 7.806437 2.178041 9.196234 1.109250 10.342009 2.182102 10.904837 11.055497 12.060269 12.189667 12.657650 12.795564 5.449309 5.151094 4.442837 4.787448 7.045124 6.805890 2.576600 3.127467 7.933473 7.727725 2.533816 3.093398 9.452064 9.267442 1.774723 0.000000 16.168239 14.933856 7.360335 6.100445 8.672750 4.781027 9.936807 3.540724 11.249407 2.205181 12.493873 1.105685 13.170634 13.144674 14.375981 14.342440 14.922330 15.181296 7.465429 7.458229 6.263859 6.273154 8.804286 8.783332 4.937301 4.938627 10.025342 10.011055 3.818855 3.820651 11.341140 11.314428 2.531170 2.531347 0.000000 15.602243 14.063450 6.720744 5.318547 7.861559 4.282802 9.231874 2.843561 10.421408 2.197955 11.748969 1.106526 12.370744 12.536570 13.647282 13.790139 14.308873 14.404799 7.073274 6.834220 5.197020 5.506864 8.002374 7.773714 4.469212 4.813898 9.502296 9.313004 2.615279 3.167361 10.521262 10.334661 3.108467 2.547663 1.787245 0.000000 15.641755 14.545150 6.726873 5.319549 7.866209 4.284578 9.244697 2.843214 10.431605 2.198176 11.768126 1.106566 12.565386 12.384998 13.834657 13.658507 14.338459 14.743179 6.854076 7.070694 5.492180 5.209423 7.802451 7.975708 4.813617 4.475301 9.351039 9.498098 3.162650 2.617678 10.374921 10.492452 2.548888 3.108471 1.787455 1.785558 0.000000 4.569400 2.547051 5.793185 7.050263 4.703690 8.233715 3.544539 9.516920 2.791465 10.738060 2.187294 12.025536 1.096880 3.433361 2.151541 3.913627 3.424108 2.679223 6.229320 5.552235 6.932684 7.486058 5.328531 4.537353 8.061652 8.551164 4.200452 3.135775 9.427576 9.849639 3.757106 2.523711 10.981295 10.602005 12.890783 11.990954 12.329367 0.000000 4.629983 6.188926 5.676974 6.974102 4.627291 8.129753 3.435933 9.448030 2.761154 10.647091 2.180289 11.962706 3.420472 1.096895 3.924924 2.166482 3.431223 5.407679 5.424505 6.071498 7.420247 6.901067 4.498895 5.278320 8.402034 7.957337 2.990681 4.068173 9.781797 9.402869 2.530376 3.755755 10.513285 10.850575 12.813725 12.264995 11.965590 4.348054 0.000000 2.726877 5.846961 7.758270 9.181463 6.829958 10.220904 5.417147 11.633319 4.737645 12.732907 3.463605 14.126635 3.915286 2.178417 3.457156 1.097944 2.184196 4.713038 7.452151 7.923293 9.621319 9.238294 6.888879 7.416795 10.337688 9.993968 4.953352 5.665283 11.982125 11.687511 4.815453 5.562765 12.549232 12.820788 14.914702 14.450247 14.208335 5.011550 2.493820 0.000000 2.425573 2.069223 9.057487 10.477988 8.151686 11.489498 6.728430 12.898716 6.030107 13.972144 4.680054 15.365787 3.485372 4.903070 2.204694 4.117809 2.707300 1.112656 9.221191 8.701006 10.506500 10.942491 8.730344 8.200981 11.204102 11.625377 6.924608 6.246335 12.918162 13.285890 6.794822 6.119422 14.082590 13.733302 16.137327 15.415157 15.728997 3.777059 5.980591 4.816350 0.000000 0.989025 5.090799 9.333992 10.824842 8.442559 11.817043 6.925521 13.282035 6.226866 14.335017 4.727638 15.773796 4.431451 3.927797 3.260291 2.528820 1.986825 3.826217 9.136103 9.265450 11.155117 11.049461 8.713041 8.871316 11.754084 11.666375 6.636854 6.845373 13.549968 13.474776 6.585479 6.814931 14.209268 14.277241 16.529969 16.033744 15.972909 5.373484 4.641099 2.362161 3.385159 0.000000 C16H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,10,8,6,4,3,5,7,9,14,16,13,18,11,15,17,2,1/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s13;s14;s1s15s16;s2s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0966474 0.0835441 0.0806981 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= 12246 NPrTT= 61176 LenC2= 9285 LenP2D= 29084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.91D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.087464768695 -773.126965096702 -0.039500328007 -773.367276490132 -0.240311393430 -770.512656616495 2.854619873638 -773.165346529755 -2.652689913260 -773.484714528347 -0.319367998592 -773.506153226633 -0.021438698286 -773.510409966751 -0.004256740118 -773.510922498313 -0.000512531562 -773.510932656672 -0.000010158359 -773.511098394484 -0.000165737811 -773.511098433286 -0.000000038803 -773.511098633024 -0.000000199738 -773.511098707512 -0.000000074488 -773.511098739544 -0.000000032031 -773.511098741785 -0.000000002241 -773.511098741946 -0.000000000161 -773.511098741960 -0.000000000013 -773.511098742 18 7.694256333110e+02 -4.127094076018e+03 1.420391353930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791402. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.22D+02 1.36D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.26D+02 2.55D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.14D-01 5.02D-02. 125 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.78D-04 2.20D-03. 61 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.78D-08 1.38D-05. 5 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.77D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 6.95D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 571 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.629 6.557 183.515 -23.581 7.078 130.553 331.009 16.468 394.379 -60.359 26.727 224.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2459.500S 2017-08-22T10:09:22.000+02:00 -18.81160 -18.75195 -9.98837 -9.97461 -9.92567 -9.92533 -9.92196 -9.92174 -9.91545 -9.90215 -9.89458 -9.89012 -9.88726 -9.88580 -9.88555 -9.88427 -9.88352 -9.87748 -0.99018 -0.93998 -0.79416 -0.73523 -0.72188 -0.70549 -0.69920 -0.67534 -0.64295 -0.60610 -0.59592 -0.57321 -0.55167 -0.52366 -0.51394 -0.51070 -0.50732 -0.50017 -0.45469 -0.42843 -0.42052 -0.41273 -0.40804 -0.39777 -0.38446 -0.38422 -0.37766 -0.37131 -0.36241 -0.35877 -0.35280 -0.34789 -0.33355 -0.33238 -0.32671 -0.32289 -0.31277 -0.30978 -0.29769 -0.29703 -0.29199 -0.28469 -0.28242 -0.27618 -0.27427 -0.27029 -0.25729 -0.23968 -0.20879 -0.19591 -0.09780 -0.04103 -0.00866 0.01581 0.07559 0.08216 0.08582 0.09078 0.09546 0.09848 0.10831 0.11813 0.12526 0.12848 0.13401 0.13516 0.14432 0.14917 0.15106 0.15633 0.15926 0.16421 0.16846 0.17243 0.17464 0.17689 0.18038 0.18459 0.18981 0.19599 0.19696 0.19913 0.20905 0.21217 0.22555 0.23172 0.23754 0.24024 0.24261 0.24894 0.25036 0.26399 0.27355 0.28036 0.28212 0.28796 0.29409 0.29509 0.29748 0.30320 0.30439 0.30921 0.31303 0.32066 0.32846 0.33406 0.34016 0.34750 0.35973 0.36260 0.37078 0.37846 0.38032 0.38328 0.39250 0.40076 0.40249 0.40630 0.41445 0.42398 0.43662 0.44843 0.45628 0.46249 0.46878 0.48057 0.48838 0.49025 0.49942 0.50640 0.51985 0.52082 0.53967 0.55077 0.56751 0.57048 0.58555 0.59234 0.62007 0.65051 0.67611 0.69427 0.70368 0.72407 0.73740 0.74619 0.75437 0.76863 0.79863 0.83528 0.84191 0.87246 0.87554 0.88667 0.90453 0.91621 0.94766 0.95858 0.97152 0.97481 0.97967 0.99118 1.00434 1.01415 1.02172 1.03172 1.03615 1.05625 1.08310 1.08556 1.09575 1.11662 1.12368 1.13788 1.15132 1.15573 1.16210 1.17359 1.17744 1.18223 1.19023 1.22235 1.25006 1.29804 1.30685 1.34876 1.37590 1.41325 1.46628 1.54832 1.66277 1.71724 22.29611 22.48727 22.50826 22.54362 22.55837 22.57640 22.59494 22.62471 22.65000 22.66757 22.67901 22.67951 22.69008 22.69327 22.69461 22.77793 41.49926 41.53681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.432868 -0.222119 -0.386578 -0.381935 -0.366096 -0.372044 -0.387466 -0.353885 -0.575556 -0.356269 0.537808 -0.696418 -0.537447 -0.386324 0.240704 -0.379439 0.163305 -0.213363 0.193799 0.196878 0.193413 0.191946 0.192161 0.196208 0.190550 0.189308 0.206042 0.215793 0.188377 0.187443 0.205719 0.215982 0.194513 0.195368 0.215290 0.210035 0.209335 0.281862 0.239131 0.220543 0.212655 0.363638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C C C C C C C C C -0.069230 -0.222119 0.004099 0.003424 0.022273 0.007815 0.034370 0.021935 -0.153855 0.033611 0.537808 -0.061757 -0.255585 -0.147193 0.240704 -0.158896 0.163305 -0.000709 0.00000 -4.01164721e-01 -2.12284863e+00 -3.04844755e-01 2.40628724e+02 6.55710974e+00 1.83515238e+02 -2.35806915e+01 7.07778664e+00 1.30552832e+02 -6.6826 -0.0008 -0.0001 0.0009 2.6767 13.6683 14.9628 25.6266 36.0920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5806 25.4391 34.2883 52.6450 64.0747 73.2933 96.9963 115.9234 117.4436 139.2478 142.7207 147.1333 153.1704 182.3848 191.8488 222.9143 227.6450 291.9601 299.6463 341.0795 363.5479 365.2883 384.1140 448.6754 455.7447 464.1800 503.5471 531.5151 592.6701 623.4628 721.7332 723.1127 726.2364 739.1135 745.9381 766.2865 795.4915 814.6595 817.1263 878.8651 886.8439 928.9619 940.2543 955.1296 958.5081 990.0887 994.0135 1001.2864 1012.0762 1036.3703 1051.7745 1067.1427 1072.2927 1077.3890 1079.5566 1099.0584 1120.0208 1154.8937 1165.0922 1184.4433 1209.1938 1213.9130 1234.9325 1244.3153 1246.6457 1249.1073 1272.1336 1279.2061 1280.3982 1286.0209 1290.9974 1293.9366 1297.9232 1312.5366 1334.7001 1348.1945 1353.6221 1354.7149 1374.1917 1387.4057 1401.7041 1425.3899 1461.0125 1461.2378 1465.0776 1466.0446 1471.0646 1475.5485 1476.9106 1482.8218 1488.0132 1490.1723 1490.9118 1584.6392 1600.5300 1627.2165 2949.0049 2949.8654 2951.2426 2954.6782 2956.0402 2961.2187 2967.2724 2968.9341 2971.1558 2980.2014 2983.6303 2988.2674 2996.1949 3007.5751 3018.1735 3028.5096 3039.4718 3049.8020 3067.5668 3070.1016 3111.4997 3133.8694 3138.1348 3584.9032 4.9670 4.4422 3.2223 1.7971 4.1937 2.2399 1.9235 2.3714 3.3358 4.0484 2.0972 1.9946 4.6770 3.5007 3.8570 1.2274 2.6485 3.6115 3.5562 3.7424 1.4751 2.2083 3.6740 3.0115 3.7211 3.0669 4.5747 4.2687 3.5102 6.0780 1.0743 3.8066 1.0816 1.1048 3.9153 1.1677 4.8782 1.4292 1.3303 1.2610 1.9024 1.5917 1.6834 1.4436 1.6415 4.0485 3.8521 1.8666 1.1478 3.4858 3.0743 2.7116 1.8995 2.1489 2.2873 1.4561 2.6957 1.5869 1.2686 1.8165 1.2774 1.5017 1.7819 2.4444 1.3377 1.6315 1.2424 1.0364 1.2960 1.1366 1.1924 1.1262 1.2551 1.4066 1.4327 1.5356 1.6834 1.6271 1.6902 1.2172 3.4976 3.3766 1.0737 1.0742 1.0654 1.0808 1.0830 1.0447 1.0817 1.0914 1.0977 1.1049 2.7764 6.8830 6.1929 6.6009 1.0587 1.0588 1.0592 1.0594 1.0869 1.0591 1.0592 1.0585 1.0369 1.0609 1.0961 1.0977 1.1002 1.1021 1.1030 1.1044 1.1047 1.1045 1.1008 1.0992 1.0875 1.0924 1.0956 1.0662 0.0006 0.0017 0.0022 0.0029 0.0101 0.0071 0.0107 0.0188 0.0271 0.0462 0.0252 0.0254 0.0647 0.0686 0.0836 0.0359 0.0809 0.1814 0.1881 0.2565 0.1149 0.1736 0.3194 0.3572 0.4554 0.3893 0.6834 0.7105 0.7265 1.3920 0.3297 1.1727 0.3361 0.3556 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