Gaussian 09 GINC-KIMIK2022 CBGUSER 000282294 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:13,14,16,17,12,11,9,8,7,15,10,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,14.1/rA:37OOOO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s2;s3s8;s5s9;s10;s10;s4s5s6;s6;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7491.inp" -scrdir="/scratch/" chk=000282294.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 000282294 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 7 10 8 10 9 11 15 12 15 31 15 16 17 8 9 18 11 19 12 20 13 14 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 1.4359 1.4556 1.4327 1.4545 1.4544 1.4479 1.225 1.4816 1.4243 1.0259 1.4255 1.4873 1.4839 1.5538 1.5448 1.1066 1.537 1.105 1.5358 1.114 1.5142 1.516 1.1033 1.1011 1.1205 1.119 1.0961 1.0994 1.0985 1.0965 1.1057 1.0975 1.1016 1.1004 1.1093 1.104 1.1025 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 12 12 15 15 15 16 1 1 1 8 8 9 2 2 2 7 7 11 3 3 3 7 7 12 1 1 1 2 2 13 3 3 3 8 8 21 5 5 5 9 9 23 10 10 10 25 25 26 10 10 10 28 28 29 4 4 5 6 6 6 32 32 33 6 6 6 35 35 36 1 2 3 5 5 5 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 11 11 11 12 12 12 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 10 10 11 15 31 31 16 17 17 8 9 18 9 18 18 7 11 19 11 19 19 7 12 20 12 20 20 2 13 14 13 14 14 8 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 32 33 34 33 34 34 35 36 37 36 37 37 111.2926 110.8303 110.8922 116.3268 112.3598 117.7892 114.8616 119.435 113.9461 105.1495 112.3581 104.8655 105.9147 115.4989 112.9313 105.4264 110.9142 104.9387 105.3353 115.6705 114.2726 106.9051 108.7942 102.9806 114.0125 112.0681 111.3332 105.3 107.7311 110.0078 107.7615 109.7332 115.7671 106.9777 108.3322 104.1459 112.0076 114.3634 110.4835 111.8705 107.5745 110.4358 110.4059 109.7146 106.6904 111.8086 110.8958 110.8424 107.3749 108.5571 107.1774 111.8641 111.1844 110.9042 106.9292 108.0804 107.6799 121.4955 121.166 117.3247 108.8421 113.2202 109.697 109.3717 107.8255 107.7458 109.6519 113.2949 109.984 108.7195 106.8038 108.1674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 10 10 10 8 8 8 11 11 11 9 9 9 15 15 15 31 31 31 12 12 31 31 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 1 1 1 9 9 9 18 18 18 1 1 1 8 8 8 18 18 18 2 2 2 7 7 7 19 19 19 3 3 3 7 7 7 20 20 20 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 9 18 2 13 14 7 11 19 1 13 14 7 12 20 8 21 22 9 23 24 9 23 24 4 6 4 6 4 5 4 5 32 33 34 32 33 34 35 36 37 35 36 37 2 11 19 2 11 19 2 11 19 3 12 20 3 12 20 3 12 20 3 21 22 3 21 22 3 21 22 5 23 24 5 23 24 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3.9968 -110.7452 126.2257 -11.3497 -126.1532 106.8239 -12.3834 101.1417 -134.9805 14.8059 129.5884 -103.5523 -16.66 106.8923 -134.8912 21.1979 -99.7269 142.648 87.9063 -150.6783 -34.6056 -52.0902 69.3252 -174.6021 15.6335 -163.0246 153.4114 -25.2467 18.7566 -162.5806 159.5713 -21.7659 -149.2135 88.9316 -31.4567 67.8065 -54.0484 -174.4367 65.2031 -56.4508 -177.6351 -153.6457 84.7004 -36.4838 5.0328 -112.3319 120.458 124.1762 6.8115 -120.3986 -110.0295 132.6057 5.3957 119.6098 -0.6563 -128.2709 5.3343 -114.9318 117.4536 -122.0165 117.7174 -9.8972 -130.2828 -11.7212 114.9606 -16.7002 101.8614 -131.4568 111.3543 -130.0842 -3.4024 56.5673 -63.1996 179.4895 175.7682 56.0013 -61.3096 -56.2402 -176.0072 66.682 -169.6591 70.5357 -48.3855 77.1798 -42.6255 -161.5466 -46.0712 -165.8765 75.2023 84.4531 -35.02 -154.801 -160.1456 80.3813 -39.3997 -37.9358 -157.4089 82.8101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9049 LenP2D= 29344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.07D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00123 0.00154 0.00275 0.00417 0.00434 0.00554 0.00589 0.00654 0.00778 0.00920 0.01270 0.01458 0.02744 0.03967 0.04139 0.04340 0.04714 0.05001 0.05227 0.05273 0.05566 0.05746 0.05782 0.05794 0.05835 0.05884 0.06009 0.06328 0.06728 0.06896 0.07093 0.07264 0.07487 0.07947 0.08364 0.08800 0.09041 0.09604 0.10349 0.11134 0.11693 0.12744 0.14896 0.15227 0.15648 0.15796 0.15879 0.15917 0.15971 0.15983 0.16006 0.16043 0.16093 0.16116 0.16201 0.16393 0.16619 0.18469 0.19969 0.21184 0.21975 0.22400 0.22912 0.24964 0.25157 0.25901 0.26467 0.28404 0.29187 0.30566 0.31132 0.31571 0.31822 0.32030 0.32156 0.32515 0.32826 0.33012 0.33155 0.33237 0.33303 0.33373 0.33411 0.33527 0.33631 0.33705 0.33773 0.33916 0.33974 0.33989 0.34129 0.34173 0.34580 0.34615 0.35170 0.35281 0.36057 0.37182 0.37706 0.41315 0.42555 0.43533 0.46269 0.87142 RFO step: Lambda=-2.29904864D-08. 1 2 3 0.00137048 0.00000266 0.00000000 0.00000226 0.00000022 0.00000022 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 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 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 2.80104 2.79566 2.77691 2.84616 2.84879 2.78873 2.41207 2.76656 2.64202 1.92792 2.64768 2.77624 2.77446 2.94213 2.91313 2.08824 2.92619 2.08303 2.91147 2.08747 2.90085 2.88308 2.09510 2.08065 2.08548 2.08525 2.08513 2.08533 2.08566 2.08522 2.08234 2.08438 2.09394 2.09313 2.08043 2.09914 2.09363 2.08273 1.86578 1.88537 1.88430 2.11036 2.02252 2.12289 2.07024 2.14123 2.07138 1.78154 1.94823 1.92427 1.85185 1.98588 1.96363 1.85051 1.97968 1.89452 1.79261 1.97851 1.96494 1.85169 1.90767 1.83602 2.01837 1.93430 1.90621 1.83420 1.94444 1.88508 1.89044 1.90850 1.99429 1.82991 1.94876 1.86878 1.90631 1.99026 1.91868 1.91945 1.93719 1.87543 1.91242 1.92787 1.89112 1.91721 1.93396 1.92390 1.88755 1.90250 1.89802 1.92344 1.91997 1.91803 1.90229 1.89959 1.90016 2.12847 2.13969 2.01498 1.94237 1.93881 1.88059 1.89729 1.90316 1.90094 1.96661 1.94670 1.90245 1.89600 1.87508 1.87338 -0.60992 -2.58128 1.50597 0.51938 -1.52413 2.55524 -0.17002 1.78402 -2.30122 -0.20291 1.87709 -2.22268 -0.28228 1.90517 -2.33314 0.56382 -1.49824 2.68401 1.94178 -2.22225 -0.15742 -0.95432 1.16483 -3.05352 0.05207 -3.10027 2.93394 -0.21840 -0.06110 3.09132 3.10878 -0.02198 -2.05584 2.11068 0.02982 1.05861 -1.05806 -3.13892 1.22044 -0.91746 -2.98292 -1.89285 2.25244 0.18698 0.47373 -1.60782 2.55041 2.51581 0.43426 -1.69069 -1.59900 2.60263 0.47768 1.81748 -0.30031 -2.48160 -0.10947 -2.22727 1.87464 -2.29162 1.87377 -0.30751 -2.59850 -0.50785 1.64627 -0.60945 1.48119 -2.64787 1.52470 -2.66784 -0.51372 0.96610 -1.16779 3.03328 3.05353 0.91963 -1.16249 -1.03396 3.11533 1.03321 3.04542 0.96088 -1.14104 1.03637 -1.04816 3.13310 -1.09541 3.10325 1.00132 1.11474 -0.98319 -3.07508 3.10177 1.00383 -1.08806 -1.05955 3.12570 1.03381 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 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 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 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 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00003 0.00010 -0.00018 -0.00001 -0.00004 0.00001 0.00001 -0.00007 -0.00001 0.00002 -0.00001 -0.00005 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00007 0.00003 -0.00004 0.00006 0.00009 0.00006 0.00004 0.00011 -0.00001 0.00014 -0.00018 0.00008 0.00002 -0.00007 0.00001 -0.00003 -0.00001 -0.00002 -0.00015 -0.00001 0.00010 0.00004 0.00004 0.00002 0.00004 -0.00001 -0.00006 0.00003 -0.00001 -0.00002 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0.00003 0.00012 0.00006 0.00002 -0.00054 -0.00053 -0.00053 -0.00053 -0.00051 -0.00052 -0.00064 -0.00062 -0.00063 0.00121 0.00120 0.00122 0.00120 0.00118 0.00121 0.00132 0.00130 0.00133 -0.00005 0.00008 0.00003 -0.00003 -0.00005 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00007 -0.00002 0.00000 -0.00004 -0.00001 0.00008 -0.00009 0.00004 0.00006 0.00002 0.00000 -0.00006 -0.00004 0.00006 -0.00004 0.00004 -0.00001 -0.00008 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00009 -0.00010 -0.00001 0.00004 0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00007 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00009 0.00008 -0.00007 -0.00005 0.00001 -0.00002 0.00006 0.00003 -0.00006 -0.00004 0.00004 0.00006 -0.00003 0.00019 0.00014 0.00014 0.00002 -0.00008 -0.00009 0.00033 0.00034 0.00036 -0.00021 -0.00017 -0.00020 -0.00025 -0.00024 -0.00028 0.00015 0.00013 0.00014 -0.00007 -0.00009 -0.00009 0.00025 0.00023 0.00023 0.00002 -0.00008 -0.00032 -0.00041 -0.00064 -0.00055 0.00000 0.00010 0.00083 0.00080 0.00081 0.00021 0.00019 0.00020 0.00068 0.00064 0.00074 0.00132 0.00129 0.00139 -0.00031 -0.00028 -0.00025 -0.00022 -0.00020 -0.00017 -0.00032 -0.00029 -0.00026 0.00035 0.00036 0.00037 0.00028 0.00028 0.00030 0.00039 0.00039 0.00040 -0.00003 0.00002 0.00001 0.00003 0.00007 0.00006 -0.00006 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00050 0.00047 0.00049 0.00045 0.00041 0.00044 0.00052 0.00049 0.00052 0.00021 0.00020 0.00021 0.00017 0.00016 0.00017 0.00020 0.00019 0.00020 -0.00005 0.00011 0.00013 -0.00021 -0.00006 -0.00001 0.00002 0.00003 -0.00004 -0.00002 0.00005 0.00003 -0.00004 0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00005 -0.00004 -0.00002 0.00005 -0.00008 0.00004 -0.00001 0.00005 0.00003 0.00003 0.00004 0.00007 -0.00002 0.00022 -0.00027 0.00012 0.00008 -0.00005 0.00002 -0.00009 -0.00005 0.00004 -0.00019 0.00004 0.00009 -0.00004 0.00005 0.00004 0.00002 -0.00001 -0.00005 0.00005 -0.00003 -0.00002 -0.00006 0.00001 0.00016 -0.00004 -0.00005 0.00009 0.00003 -0.00003 -0.00007 0.00002 -0.00003 -0.00003 0.00005 -0.00004 -0.00001 -0.00002 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00004 -0.00010 0.00002 0.00004 0.00005 -0.00005 -0.00008 0.00014 0.00013 -0.00021 0.00001 -0.00001 -0.00003 0.00010 0.00021 -0.00021 -0.00002 0.00005 0.00007 -0.00010 0.00029 0.00017 0.00022 0.00034 0.00019 0.00028 0.00105 0.00109 0.00105 -0.00086 -0.00086 -0.00084 -0.00014 -0.00017 -0.00021 -0.00017 -0.00016 -0.00012 0.00106 0.00107 0.00113 0.00044 0.00044 0.00050 -0.00114 -0.00113 -0.00049 -0.00048 -0.00223 -0.00224 0.00043 0.00042 0.00283 0.00290 0.00288 0.00029 0.00036 0.00034 0.00307 0.00302 0.00328 0.00573 0.00567 0.00594 -0.00081 -0.00065 -0.00076 -0.00066 -0.00051 -0.00061 -0.00077 -0.00062 -0.00072 0.00059 0.00057 0.00062 0.00041 0.00039 0.00044 0.00055 0.00053 0.00057 0.00040 0.00045 0.00037 0.00041 0.00047 0.00039 0.00045 0.00051 0.00043 0.00009 0.00005 0.00001 0.00012 0.00008 0.00004 0.00012 0.00007 0.00003 -0.00005 -0.00006 -0.00004 -0.00008 -0.00010 -0.00008 -0.00012 -0.00013 -0.00011 0.00142 0.00139 0.00143 0.00137 0.00135 0.00138 0.00152 0.00149 0.00153 2.80098 2.79577 2.77704 2.84596 2.84873 2.78872 2.41209 2.76659 2.64198 1.92790 2.64773 2.77627 2.77441 2.94218 2.91317 2.08824 2.92619 2.08302 2.91146 2.08746 2.90087 2.88309 2.09509 2.08064 2.08547 2.08525 2.08514 2.08533 2.08565 2.08520 2.08233 2.08438 2.09399 2.09309 2.08041 2.09919 2.09355 2.08277 1.86577 1.88542 1.88433 2.11040 2.02256 2.12296 2.07023 2.14145 2.07111 1.78166 1.94831 1.92422 1.85187 1.98579 1.96358 1.85055 1.97949 1.89456 1.79271 1.97847 1.96500 1.85174 1.90769 1.83600 2.01832 1.93434 1.90617 1.83418 1.94438 1.88509 1.89061 1.90845 1.99424 1.82999 1.94879 1.86875 1.90624 1.99028 1.91865 1.91942 1.93724 1.87539 1.91241 1.92786 1.89116 1.91722 1.93396 1.92391 1.88755 1.90249 1.89800 1.92349 1.91993 1.91793 1.90230 1.89963 1.90021 2.12841 2.13960 2.01512 1.94251 1.93860 1.88060 1.89728 1.90313 1.90104 1.96682 1.94649 1.90243 1.89605 1.87515 1.87328 -0.60964 -2.58111 1.50619 0.51972 -1.52395 2.55552 -0.16897 1.78511 -2.30017 -0.20377 1.87623 -2.22351 -0.28243 1.90500 -2.33335 0.56365 -1.49839 2.68389 1.94285 -2.22118 -0.15629 -0.95388 1.16527 -3.05302 0.05093 -3.10141 2.93346 -0.21888 -0.06333 3.08908 3.10921 -0.02156 -2.05301 2.11357 0.03270 1.05890 -1.05770 -3.13857 1.22351 -0.91445 -2.97964 -1.88712 2.25811 0.19292 0.47292 -1.60848 2.54965 2.51515 0.43375 -1.69131 -1.59977 2.60202 0.47696 1.81808 -0.29974 -2.48097 -0.10906 -2.22688 1.87507 -2.29107 1.87430 -0.30694 -2.59810 -0.50741 1.64664 -0.60904 1.48166 -2.64748 1.52515 -2.66734 -0.51329 0.96619 -1.16774 3.03328 3.05365 0.91971 -1.16244 -1.03385 3.11540 1.03324 3.04537 0.96082 -1.14109 1.03629 -1.04826 3.13301 -1.09552 3.10312 1.00121 1.11616 -0.98180 -3.07365 3.10314 1.00518 -1.08668 -1.05803 3.12720 1.03534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.009225 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.363088e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 7 10 8 10 9 11 15 12 15 31 15 16 17 8 9 18 11 19 12 20 13 14 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 1.4822 1.4794 1.4695 1.5061 1.5075 1.4757 1.2764 1.464 1.3981 1.0202 1.4011 1.4691 1.4682 1.5569 1.5416 1.105 1.5485 1.1023 1.5407 1.1046 1.5351 1.5257 1.1087 1.101 1.1036 1.1035 1.1034 1.1035 1.1037 1.1035 1.1019 1.103 1.1081 1.1076 1.1009 1.1108 1.1079 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 12 12 15 15 15 16 1 1 1 8 8 9 2 2 2 7 7 11 3 3 3 7 7 12 1 1 1 2 2 13 3 3 3 8 8 21 5 5 5 9 9 23 10 10 10 25 25 26 10 10 10 28 28 29 4 4 5 6 6 6 32 32 33 6 6 6 35 35 36 1 2 3 5 5 5 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 11 11 11 12 12 12 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 10 10 11 15 31 31 16 17 17 8 9 18 9 18 18 7 11 19 11 19 19 7 12 20 12 20 20 2 13 14 13 14 14 8 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 32 33 34 33 34 34 35 36 37 36 37 37 106.9013 108.0238 107.9625 120.9149 115.8818 121.6325 118.6163 122.6833 118.6811 102.075 111.6256 110.2528 106.1034 113.7827 112.5077 106.0263 113.4273 108.5483 102.7092 113.3604 112.583 106.0941 109.3017 105.196 115.6441 110.8272 109.2175 105.092 111.4079 108.0074 108.3145 109.3487 114.2642 104.8459 111.6558 107.0732 109.2236 114.0335 109.9322 109.9761 110.9927 107.4543 109.5735 110.459 108.353 109.8482 110.8078 110.2313 108.1485 109.005 108.7487 110.2051 110.0064 109.8951 108.9929 108.8386 108.8713 121.9521 122.595 115.4499 111.2898 111.0855 107.7496 108.7067 109.0432 108.9158 112.6782 111.5377 109.0025 108.633 107.4342 107.3367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 10 10 10 8 8 8 11 11 11 9 9 9 15 15 15 31 31 31 12 12 31 31 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 1 1 1 9 9 9 18 18 18 1 1 1 8 8 8 18 18 18 2 2 2 7 7 7 19 19 19 3 3 3 7 7 7 20 20 20 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 13 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 10 10 10 8 8 8 10 10 10 9 9 9 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 9 18 2 13 14 7 11 19 1 13 14 7 12 20 8 21 22 9 23 24 9 23 24 4 6 4 6 4 5 4 5 32 33 34 32 33 34 35 36 37 35 36 37 2 11 19 2 11 19 2 11 19 3 12 20 3 12 20 3 12 20 3 21 22 3 21 22 3 21 22 5 23 24 5 23 24 5 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -34.946 -147.8965 86.2859 29.758 -87.3264 146.4047 -9.7414 102.2165 -131.8503 -11.6256 107.5493 -127.3501 -16.1736 109.1581 -133.6789 32.3047 -85.8427 153.7826 111.2559 -127.3255 -9.0194 -54.6784 66.7401 -174.9538 2.9835 -177.6326 168.1026 -12.5135 -3.501 177.1195 178.1201 -1.2595 -117.7908 120.9328 1.7086 60.6539 -60.6224 -179.8466 69.9258 -52.5667 -170.9087 -108.4521 129.0554 10.7134 27.1425 -92.1214 146.1278 144.1451 24.8812 -96.8697 -91.6161 149.12 27.3691 104.134 -17.2066 -142.185 -6.2723 -127.6129 107.4087 -131.3002 107.3591 -17.6193 -148.883 -29.0979 94.3243 -34.919 84.866 -151.7118 87.3589 -152.8561 -29.4339 55.3536 -66.9096 173.7939 174.9542 52.691 -66.6055 -59.2417 178.4951 59.1986 174.4895 55.0547 -65.3769 59.3795 -60.0553 179.5131 -62.7622 177.8029 57.3714 63.8699 -56.3328 -176.1893 177.7181 57.5153 -62.3411 -60.7078 179.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.82600 0.71822 0.92205 0.97805 1.14170 0.09297 0.13841 0.35941 1.17442 0.81396 0.74605 0.56857 0.87702 0.84600 0.84528 0.04144 0.14560 0.12441 1.17443 0.81399 0.75169 0.53690 0.81520 0.88692 0.86611 0.10681 0.05428 0.13769 1.17445 0.81396 0.74983 0.53895 0.92216 0.70235 0.93075 0.11477 0.00509 0.13099 1.17465 0.81382 0.78175 0.36331 0.81915 0.76147 0.85820 0.03101 0.02393 -0.02043 1.17441 0.81411 0.75215 0.60603 0.71679 0.92009 0.96496 0.05735 0.12789 0.20563 1.17432 0.81413 0.73132 0.65232 0.80212 0.94568 0.88324 0.05473 0.24102 0.11314 1.17420 0.81424 0.72958 0.68305 0.89049 0.90873 0.93931 0.15801 0.18524 0.24155 1.17419 0.81423 0.72773 0.68936 0.92900 0.93216 0.87982 0.20244 0.23038 0.13436 1.17447 0.81437 0.79235 0.16068 0.86028 0.85573 0.79000 0.05222 0.06594 0.16000 1.17426 0.81438 0.73275 0.69770 0.81943 0.91080 0.95191 0.12717 0.19064 0.21775 1.17426 0.81439 0.73415 0.69746 0.95361 0.84082 0.89113 0.22235 0.13281 0.17744 0.51583 0.22151 0.51631 0.21982 0.51333 0.21833 0.51551 0.26232 0.51733 0.25269 0.51423 0.27846 0.49776 0.22357 0.51162 0.26646 0.50924 0.25165 0.50853 0.25938 0.51123 0.25487 0.51506 0.27156 0.50872 0.25539 0.49445 0.21134 0.51434 0.26093 0.51448 0.26578 0.50181 0.21944 0.51519 0.26122 0.51235 0.24981 0.51157 0.25847 0.6511 -2.7866 -0.8462 2.9842 -92.3458 -106.9285 -97.0394 9.0319 4.9488 0.7576 6.4254 -8.1573 1.7319 9.0319 4.9488 0.7576 -93.1080 -14.0092 4.9519 10.7629 -7.7893 -28.5351 15.2278 2.1328 -7.0188 -9.7812 -5323.4691 -833.8023 -608.6845 66.7981 -121.7129 -68.5045 34.5303 -139.5502 43.9322 -1096.6107 -1014.7087 -234.9883 20.1148 -36.9742 -36.3331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:13,14,16,17,12,11,9,8,7,15,10,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,14.1/rA:37OOOO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s2;s3s8;s5s9;s10;s10;s4s5s6;s6;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370090 0.000000 3.354105 3.667473 0.000000 5.265410 7.236801 4.794176 0.000000 4.216962 5.760184 2.852847 2.339379 0.000000 6.514571 8.077645 4.848594 2.349269 2.366700 0.000000 1.482244 2.417974 2.436692 4.981397 3.868729 6.063417 0.000000 2.363584 1.469480 2.397196 6.270204 4.747828 6.958289 1.556910 0.000000 2.501531 3.645850 1.507517 3.831601 2.461324 4.587558 1.541559 2.476247 0.000000 1.479399 1.506125 4.190475 6.743731 5.572347 7.910368 2.379220 2.407775 3.694132 0.000000 3.068947 2.523195 1.475732 6.036206 4.079911 6.221835 2.425390 1.548474 2.412998 3.382239 0.000000 2.785545 4.555478 2.486311 2.831677 1.463998 3.732124 2.608804 3.697720 1.540681 4.192358 3.396323 0.000000 2.490557 2.465328 5.366755 7.460431 6.664425 8.916589 3.157333 3.357604 4.646550 1.535063 4.654783 5.224821 0.000000 2.431408 2.473593 4.961855 7.381355 6.073127 8.411882 3.635703 3.542312 4.657648 1.525658 4.043972 4.786639 2.570778 0.000000 5.235438 6.968218 4.077868 1.276410 1.398097 1.401093 4.862521 5.921315 3.483015 6.671131 5.392562 2.490205 7.603635 7.229386 0.000000 7.694170 9.372056 6.197001 2.801450 3.718713 1.469121 7.229272 8.233501 5.799459 9.133433 7.604143 4.955747 10.023131 9.683773 2.468413 0.000000 6.955070 8.200935 4.753768 3.693612 2.794956 1.468178 6.466710 7.068750 4.949079 8.231984 6.053615 4.255078 9.399203 8.626159 2.517976 2.526705 0.000000 2.133582 2.982865 3.281500 5.170627 4.503361 6.508252 1.105048 2.243372 2.213991 2.855650 3.378871 3.277411 3.083857 4.283655 5.271341 7.527782 7.072528 0.000000 3.296852 2.098796 2.908412 6.839943 5.431690 7.490003 2.236065 1.102292 3.072479 3.219773 2.218957 4.490431 3.811504 4.459218 6.513791 8.704376 7.590895 2.486124 0.000000 3.371299 4.428730 2.089461 3.590522 2.700825 4.384873 2.192613 3.134689 1.104642 4.542957 3.200990 2.171247 5.269023 5.648502 3.358215 5.432755 4.879918 2.378246 3.402987 0.000000 2.959171 2.585726 2.148141 6.200853 4.151627 6.373550 2.864912 2.181158 2.902665 3.179657 1.108681 3.429904 4.639123 3.420202 5.533775 7.801691 6.158754 3.932967 3.080379 3.882371 0.000000 4.125499 3.113832 2.084258 6.865563 4.829652 6.782611 3.388274 2.235792 3.316263 4.247150 1.101031 4.361115 5.447707 4.849826 6.118239 8.165569 6.425631 4.218876 2.474208 3.912327 1.809345 0.000000 2.478390 4.240857 2.783331 3.650658 2.125748 4.403708 2.811512 3.683202 2.175049 3.751017 3.281775 1.103586 4.953927 4.024024 3.262409 5.683663 4.744423 3.670934 4.649884 3.083633 2.961732 4.292167 0.000000 2.950872 5.049423 3.449196 2.328751 2.080875 3.913198 2.930131 4.299467 2.186283 4.429800 4.309061 1.103469 5.204358 5.085669 2.523748 4.896934 4.759921 3.289420 5.037947 2.509282 4.363492 5.313538 1.789533 0.000000 3.438151 2.699708 6.075031 8.531533 7.616785 9.905657 4.031734 3.867089 5.541094 2.173499 5.158412 6.200856 1.103403 2.850434 8.619930 11.051738 10.307428 3.986452 4.183057 6.177408 5.111879 5.802801 5.865940 6.260661 0.000000 2.723942 2.719867 5.221614 7.235547 6.593090 8.747835 2.891779 3.213879 4.403985 2.185786 4.675022 5.189468 1.103512 3.519811 7.439533 9.786271 9.295242 2.464751 3.412325 4.816460 4.909647 5.426827 5.151655 5.107694 1.787110 0.000000 2.795778 3.433703 6.007067 7.416032 6.874367 9.059687 3.735724 4.247774 5.106637 2.178599 5.440375 5.410625 1.103682 2.814972 7.699669 10.089627 9.659604 3.609471 4.790987 5.721249 5.317383 6.325294 5.097434 5.201773 1.796878 1.794095 0.000000 2.712477 3.438072 5.604549 7.286122 6.241573 8.501978 4.128008 4.380534 5.078283 2.169824 4.890456 4.933022 2.837630 1.103453 7.272484 9.694226 8.842911 4.672917 5.318023 6.041687 4.244760 5.785225 4.131134 5.034424 3.237033 3.829758 2.634083 0.000000 2.646879 2.697959 4.488394 7.130044 5.567965 7.883640 3.722413 3.509956 4.431232 2.166152 3.566464 4.442741 3.513806 1.101928 6.807994 9.219422 7.947718 4.585068 4.521776 5.502155 2.718414 4.333468 3.556068 4.933189 3.838424 4.338341 3.823707 1.795356 0.000000 3.395442 2.736208 5.739732 8.465101 7.102470 9.453506 4.445580 4.065465 5.571025 2.165541 4.632419 5.834472 2.821241 1.103005 8.291848 10.747106 9.604433 5.015322 4.834140 6.535787 4.031130 5.269284 5.084678 6.161605 2.655496 3.834932 3.154676 1.794505 1.793630 0.000000 4.605599 5.782387 2.519215 3.251714 1.020212 2.576216 4.154393 4.715354 2.708292 5.822804 3.754534 2.118508 7.037754 6.263902 2.119355 4.033538 2.431852 4.906817 5.359435 3.003623 3.832889 4.326281 2.543381 2.982376 7.909181 6.993041 7.369318 6.570745 5.629351 7.226747 0.000000 8.306032 9.827395 6.497120 3.561591 4.346889 2.137344 7.667465 8.589921 6.208118 9.720240 7.952072 5.598596 10.584966 10.373724 3.197977 1.108064 2.838605 7.905114 8.939390 5.692396 8.272014 8.405496 6.413933 5.602283 11.595723 10.260882 10.727863 10.464554 9.913889 11.413241 4.523369 0.000000 8.405779 10.130512 6.981232 3.559495 4.383010 2.134482 8.070062 9.055650 6.646179 9.838058 8.338891 5.655626 10.783728 10.254566 3.214396 1.107635 2.835044 8.437645 9.595834 6.391108 8.425158 8.898514 6.240986 5.609362 11.810319 10.625413 10.800842 10.209223 9.731355 11.323541 4.638489 1.800535 0.000000 7.480677 9.319602 6.406575 2.271637 3.872941 2.087216 7.067597 8.228400 5.753212 8.951144 7.792341 4.872453 9.704740 9.558984 2.482655 1.100915 3.428761 7.240678 8.698480 5.332028 8.005311 8.454703 5.654596 4.571725 10.768004 9.430155 9.683453 9.483909 9.206971 10.640743 4.427394 1.798852 1.797076 0.000000 6.849214 7.828257 4.220648 4.136979 2.932723 2.155700 6.164800 6.599785 4.639100 8.049843 5.542383 4.295051 9.215568 8.555927 2.941097 3.211838 1.110816 6.758408 7.000011 4.483289 5.799158 5.771308 4.860182 4.933693 10.075152 9.042999 9.594600 8.901408 7.884160 9.481128 2.333677 3.226626 3.726634 4.060044 0.000000 6.658105 7.880018 4.627705 4.023034 2.707293 2.139459 6.360458 6.882631 4.921805 7.869339 5.762250 4.077807 9.134549 8.081479 2.810695 3.324648 1.107901 7.099114 7.525418 5.098069 5.677327 6.161171 4.311707 4.693304 10.005928 9.159098 9.376431 8.281671 7.318358 9.040870 2.225278 3.838856 3.439314 4.126636 1.802157 0.000000 8.049254 9.290698 5.811347 4.447681 3.869484 2.103332 7.561976 8.149944 6.038696 9.329183 7.101048 5.333136 10.497340 9.691568 3.402728 2.553310 1.102135 8.144358 8.643873 5.913826 7.198166 7.408718 5.804365 5.775324 11.408711 10.387607 10.741691 9.888151 8.987536 10.667584 3.526345 2.672341 2.535266 3.618537 1.783878 1.780411 0.000000 1.1410340 0.1933776 0.1803705 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= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8887 LenP2D= 28595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.30D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.129590454066 -840.115914273554 0.013676180512 -840.366013491688 -0.250099218134 -840.345022487862 0.020991003826 -840.456279990895 -0.111257503033 -840.476445960046 -0.020165969151 -840.477044399894 -0.000598439849 -840.477097277398 -0.000052877504 -840.477099175572 -0.000001898174 -840.477132175823 -0.000033000251 -840.477132407495 -0.000000231671 -840.477132502205 -0.000000094710 -840.477132598245 -0.000000096040 -840.477132615881 -0.000000017636 -840.477132616533 -0.000000000651 -840.477132616631 -0.000000000098 -840.477132616613 0.000000000018 -840.477132617 17 8.372145661142e+02 -4.644308940137e+03 1.627040224413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.56147224e-01 -1.09634359e+00 -3.32914081e-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 8 8 8 8 7 7 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 -0.001366066 0.022303824 -0.005653151 0.023711088 -0.007809916 -0.002104757 -0.016184327 -0.015145648 0.003207931 0.005088228 0.059874381 0.020460792 -0.004840746 0.002225167 0.012172696 -0.001032244 0.004690202 -0.018134659 -0.008569259 0.003913613 0.014190356 0.002472726 -0.009559785 0.006969926 -0.011606707 0.006176403 0.008860438 0.005936865 0.003875817 -0.003648181 -0.005861927 -0.012207753 0.003336750 -0.000453845 0.012258813 -0.012886266 0.008827246 0.007956570 -0.001928763 -0.002532862 -0.003848843 -0.014631309 -0.003331626 -0.054659679 -0.014715196 0.003505767 0.001126293 0.015039455 0.003219694 -0.003257525 0.008998985 -0.002572182 -0.007513242 0.001636740 -0.007839622 -0.000002358 0.001449941 0.002668499 0.007462405 -0.006444441 0.008979069 -0.000711068 -0.000550347 0.006921458 -0.002459574 -0.001401864 -0.011529064 0.002682200 0.011985873 -0.003591952 -0.011525570 -0.001364198 0.003010362 -0.002387142 -0.004203849 -0.001935713 -0.001910785 0.002959732 -0.002397160 0.001938694 -0.003477427 0.000452552 0.004847941 -0.002190911 0.007684244 -0.001152470 -0.000735398 0.004553784 -0.001585158 -0.000292132 -0.001273931 0.000048842 -0.002784746 -0.002190610 -0.001644897 -0.000569787 -0.000518355 0.000088794 -0.006363116 0.001693934 -0.005365234 -0.003636852 -0.000106454 -0.002172209 -0.001485300 0.001026678 0.002198133 -0.003966340 -0.000017544 0.001250762 0.001899373 0.059874381 0.010628829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.505134922592 -840.505149637687 -0.000014715095 -840.505149629088 0.000000008599 -840.505149663648 -0.000000034560 -840.505149668284 -0.000000004637 -840.505149669411 -0.000000001127 -840.505149669491 -0.000000000080 -840.505149669505 -0.000000000014 -840.505149670 8 8.365673204798e+02 -4.577795963861e+03 1.594283120449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.780105 -18.773703 -18.769448 -18.704073 -14.016016 -14.004383 -10.012464 -10.002982 -9.969672 -9.967175 -9.957764 -9.947682 -9.932058 -9.921494 -9.912364 -9.894407 -9.893701 -0.992640 -0.939545 -0.933622 -0.904867 -0.841881 -0.820949 -0.743449 -0.696885 -0.671698 -0.654002 -0.640060 -0.634830 -0.595680 -0.554197 -0.535218 -0.521707 -0.513835 -0.484484 -0.476723 -0.447135 -0.434938 -0.425058 -0.418810 -0.416143 -0.400292 -0.397098 -0.390488 -0.374310 -0.369770 -0.365017 -0.359244 -0.357916 -0.349753 -0.345473 -0.341476 -0.339493 -0.328186 -0.327150 -0.320874 -0.312140 -0.297053 -0.289293 -0.282464 -0.230719 -0.218995 -0.213271 -0.196216 -0.188994 -0.183360 0.017039 0.030314 0.034951 0.058405 0.071336 0.083837 0.084001 0.090739 0.096955 0.101798 0.104890 0.111229 0.114958 0.120060 0.124104 0.129961 0.133008 0.145043 0.148078 0.150964 0.158301 0.165577 0.169685 0.171196 0.173748 0.180258 0.186546 0.189804 0.196227 0.197844 0.204903 0.207595 0.210442 0.217124 0.226931 0.234827 0.248239 0.253039 0.261687 0.266434 0.280528 0.285072 0.290080 0.295228 0.299877 0.302567 0.308757 0.317068 0.322244 0.339474 0.342314 0.356367 0.363493 0.365737 0.374807 0.381504 0.389604 0.395296 0.398954 0.411118 0.419166 0.424034 0.440841 0.449455 0.454922 0.479855 0.489577 0.505204 0.527450 0.547016 0.572781 0.606067 0.612226 0.632001 0.643605 0.678891 0.695188 0.734103 0.753145 0.783892 0.800434 0.819709 0.825959 0.835919 0.847562 0.870467 0.886420 0.893892 0.908239 0.928689 0.930635 0.945113 0.961264 0.977319 0.994562 1.003848 1.013846 1.018942 1.035240 1.041627 1.050671 1.063500 1.075567 1.084071 1.098875 1.102025 1.107087 1.116460 1.132334 1.139278 1.154384 1.167727 1.170993 1.204574 1.228365 1.250325 1.257409 1.287390 1.298463 1.346510 1.409392 1.431635 1.511273 1.694519 1.723912 1.761655 1.840834 22.384633 22.408008 22.487780 22.523876 22.536566 22.571881 22.576566 22.613420 22.626907 22.639423 22.654955 31.501470 31.514820 41.526455 41.542632 41.578231 41.582321 29.116626 29.117001 29.118209 29.118351 22.047521 22.046104 15.962281 15.960661 15.957496 15.958242 15.958189 15.957992 15.958034 15.957428 15.957915 15.955249 15.954932 2.213302 2.357820 2.328686 2.754026 2.187491 1.956219 1.635024 1.629972 1.770219 1.493303 1.464031 1.521564 1.612077 1.672728 1.688897 1.698229 1.526233 1.148763 1.398423 1.321604 1.478690 1.490563 1.319514 1.082714 1.472510 1.279214 1.354673 1.459544 1.317978 1.252050 1.257827 1.022505 1.118493 1.528300 1.483336 1.390371 1.338762 1.337782 1.642313 1.681660 1.843577 2.205184 2.358534 2.310620 2.275317 2.239805 2.167127 2.240438 1.853417 2.116775 2.170383 2.094231 1.811897 1.355800 1.723009 1.489509 1.142736 1.828543 1.520809 1.546339 1.463758 1.345571 1.137387 1.310516 1.331658 1.595152 1.278503 1.278587 1.460967 1.444899 1.233687 1.426311 1.204005 1.187686 1.343753 1.145525 1.578339 1.345657 1.129764 1.258546 1.505417 1.507572 1.692329 1.567445 1.661361 1.724946 1.503014 1.733793 1.686283 1.851876 1.761530 2.028969 1.708256 1.683623 1.415155 1.592945 1.548578 1.611607 1.984468 2.128313 1.910231 2.136021 2.272121 2.502900 2.243325 1.920212 2.075393 2.133405 2.005960 1.900892 2.237705 2.734011 2.145375 1.733657 2.084694 2.186520 2.325826 2.742521 1.953074 2.027846 2.164261 1.905104 2.248101 2.248237 2.305429 2.440856 2.405784 2.526056 2.662119 2.446742 2.715087 2.858120 2.822364 2.904744 2.911454 2.927137 2.951753 2.914529 2.898040 2.863597 2.807921 2.897416 2.863711 2.809740 2.914410 2.830909 2.768142 2.599402 2.834552 2.723430 2.696898 2.726524 2.768491 2.763498 2.735823 2.719795 2.704261 2.752307 2.811521 2.795549 2.806846 2.725751 2.920938 2.726063 2.862404 3.034101 2.854087 2.949555 3.039146 3.494787 3.959197 3.326294 5.150767 5.279650 5.052133 5.421086 57.399663 57.406895 57.414326 57.405266 57.401763 57.394750 57.395989 57.382495 57.378442 57.398711 57.379635 80.072026 80.074569 105.844619 105.842932 105.846283 105.845531 8.365673204798D+02 PT6451.500S 2018-04-25T02:03:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O N N 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 -0.275236 -0.271595 -0.270438 -0.275557 -0.350494 -0.167115 -0.182751 -0.144031 -0.083305 0.393157 -0.339417 -0.412021 -0.724384 -0.713669 0.273962 -0.636796 -0.638431 0.262665 0.263867 0.268346 0.222166 0.229985 0.207305 0.278674 0.221922 0.239111 0.232090 0.233901 0.213375 0.235897 0.294210 0.224729 0.219740 0.278753 0.223595 0.237842 0.229951 0.00000 -14.00438 -10.01246 -10.00298 -9.96967 -9.96717 -9.95776 -9.94768 -9.93206 -9.92149 -9.91236 -9.89441 -9.89370 -0.99264 -0.93954 -0.93362 -0.90487 -0.84188 -0.82095 -0.74345 -0.69689 -0.67170 -0.65400 -0.64006 -0.63483 -0.59568 -0.55420 -0.53522 -0.52171 -0.51383 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-0.04447 -0.02813 0.00361 -0.06970 -0.09139 0.03271 0.00488 0.00821 0.00427 -0.00153 -0.00613 0.05091 0.00917 0.00417 0.00383 -0.01494 -0.01103 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13243 0.85927 0.94428 0.95067 1.00591 1.29761 1.09715 0.24155 0.45715 0.30873 1.13244 0.85927 0.94793 0.92772 1.10192 1.11048 1.18397 0.34367 0.33765 0.34182 1.13244 0.85933 0.94837 0.91744 1.06287 0.99240 1.33770 0.31178 0.25612 0.46422 1.13249 0.85926 0.96722 0.85771 1.28604 1.00949 1.09326 0.46512 0.24250 0.42251 1.15910 0.83126 0.81744 0.70738 0.94006 0.97824 1.20765 0.10776 0.14577 0.50017 1.15912 0.83125 0.81280 0.67140 0.94301 0.94003 1.21156 0.08968 0.05886 0.43364 1.17445 0.81394 0.74310 0.59552 0.88658 0.88979 0.77543 0.04717 0.16748 0.06191 1.17448 0.81401 0.75057 0.52911 0.76108 0.88093 0.90354 0.06279 0.04502 0.18557 1.17449 0.81393 0.74682 0.56991 0.90174 0.69213 0.94376 0.06081 0.00914 0.17127 1.17473 0.81378 0.77591 0.41708 0.74228 0.76561 0.89308 0.00649 0.04810 0.00987 1.17444 0.81413 0.75058 0.61479 0.70833 0.92643 0.94822 0.05624 0.14728 0.18171 1.17427 0.81424 0.73234 0.63209 0.79339 0.94958 0.90924 0.04307 0.20831 0.15014 1.17423 0.81430 0.72908 0.67714 0.91045 0.89600 0.91690 0.18589 0.16311 0.21270 1.17421 0.81425 0.72861 0.68841 0.93314 0.93347 0.86084 0.21413 0.21809 0.12525 1.17449 0.81451 0.78988 0.12527 0.84891 0.86114 0.78428 0.07670 0.05364 0.16776 1.17425 0.81441 0.73218 0.69949 0.81845 0.93491 0.93337 0.11490 0.20761 0.20049 1.17425 0.81444 0.73190 0.70809 0.95961 0.78888 0.94199 0.24228 0.08663 0.21332 0.51712 0.23298 0.51667 0.23040 0.51629 0.23539 0.51235 0.27904 0.51595 0.25181 0.51214 0.23963 0.50305 0.22559 0.50706 0.26390 0.51108 0.26128 0.50768 0.26863 0.50712 0.26978 0.50841 0.25991 0.50722 0.27098 0.49398 0.17905 0.51240 0.26996 0.51228 0.26898 0.50278 0.21141 0.51041 0.25460 0.51064 0.25258 0.51170 0.25127 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 O O O O N N 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 -0.294739 -0.286864 -0.282670 -0.335595 -0.394820 -0.151345 -0.155367 -0.107105 -0.083979 0.353046 -0.322153 -0.406679 -0.679790 -0.690426 0.303432 -0.630062 -0.661378 0.249905 0.252932 0.248323 0.208603 0.232245 0.248234 0.271365 0.229036 0.227641 0.223689 0.223096 0.231675 0.221795 0.326978 0.217639 0.218733 0.285806 0.234988 0.236780 0.237032 0.00000 3.59777726e-01 -1.12442081e+00 9.29124061e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9145 -2.8580 0.2362 3.0100 -89.2238 -107.4421 -98.7154 16.5938 0.5910 2.9834 9.2366 -8.9817 -0.2550 16.5938 0.5910 2.9834 -78.1002 -13.8304 22.4501 20.9783 -15.2820 -11.8645 16.5610 2.7922 4.5346 -6.5056 -5973.5838 -895.5961 -490.5868 215.8432 -79.6575 3.8840 43.4129 -30.7547 48.7613 -1269.9569 -1157.7019 -225.8577 28.8920 -0.5527 -11.3386 0 -840.5051497 4.738E-9 1.442E-5 6.8671992,-6.6776499,-0.1895493,12.337101,0.4393997,2.218052 C01 [X(C11H20N2O4)] 0.3597777 -1.1244208 0.0929124 @ -0.000036575 0.000023065 0.000035195 0.000003789 0.000003239 -0.000034239 -0.000014454 0.000007297 0.000010598 0.000003793 0.000024009 0.000008184 0.000009820 0.000003895 0.000005862 0.000023876 0.000014549 -0.000049170 -0.000009614 0.000010625 -0.000048441 -0.000008574 0.000001456 0.000027911 0.000009818 -0.000020928 0.000009334 0.000058369 -0.000028583 0.000013908 0.000014157 -0.000008032 -0.000002702 0.000018769 0.000013347 -0.000011297 -0.000012812 -0.000000651 0.000000230 0.000000785 0.000002909 -0.000012126 -0.000005384 -0.000043003 0.000005345 -0.000032524 0.000008084 0.000013756 -0.000015660 -0.000007109 -0.000001753 0.000003781 -0.000001447 0.000001393 -0.000003699 0.000004250 -0.000001941 -0.000003539 -0.000000641 -0.000003661 0.000001587 -0.000000393 0.000006625 -0.000004165 0.000001818 -0.000006675 -0.000000107 -0.000008724 0.000003723 -0.000006210 -0.000001750 0.000006622 0.000002226 0.000005440 -0.000002607 0.000001989 -0.000002068 -0.000004113 -0.000002538 0.000000864 -0.000001754 0.000000676 -0.000001664 0.000001447 -0.000002230 0.000008115 0.000000264 0.000000117 0.000000262 0.000003928 -0.000006397 0.000006941 -0.000002391 -0.000001862 0.000002670 0.000008146 0.000011201 -0.000012051 0.000004647 0.000002606 -0.000005416 0.000001284 -0.000003408 -0.000005738 0.000003663 0.000001861 0.000004630 0.000004565 0.000000533 0.000000733 0.000006240 224.12869999999987 AuxInfo=1/0/N:13,14,16,17,12,11,9,8,7,15,10,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,14.1/rA:37OOOO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s2;s3s8;s5s9;s10;s10;s4s5s6;s6;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000282294 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:13,14,16,17,12,11,9,8,7,15,10,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,14.1/rA:37OOOO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s2;s3s8;s5s9;s10;s10;s4s5s6;s6;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8720.inp" -scrdir="/scratch/" chk=000282294-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 000282294 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000050 0.123400 0.028416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.366111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.4403879572 210 488 210 66 66 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 37 37 37 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 0 224.12869999999987 AuxInfo=1/0/N:13,14,16,17,12,11,9,8,7,15,10,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,14.1/rA:37OOOO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s2;s3s8;s5s9;s10;s10;s4s5s6;s6;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370090 0.000000 3.354105 3.667474 0.000000 5.265410 7.236801 4.794176 0.000000 4.216961 5.760183 2.852847 2.339379 0.000000 6.514570 8.077645 4.848594 2.349269 2.366699 0.000000 1.482244 2.417974 2.436692 4.981397 3.868729 6.063417 0.000000 2.363585 1.469480 2.397196 6.270205 4.747828 6.958289 1.556910 0.000000 2.501531 3.645849 1.507517 3.831601 2.461324 4.587558 1.541559 2.476248 0.000000 1.479400 1.506124 4.190475 6.743731 5.572347 7.910368 2.379220 2.407775 3.694132 0.000000 3.068947 2.523196 1.475732 6.036207 4.079911 6.221835 2.425390 1.548474 2.412998 3.382239 0.000000 2.785545 4.555478 2.486311 2.831677 1.463998 3.732124 2.608803 3.697720 1.540681 4.192358 3.396323 0.000000 2.490557 2.465327 5.366756 7.460431 6.664425 8.916589 3.157333 3.357604 4.646550 1.535062 4.654783 5.224821 0.000000 2.431408 2.473593 4.961856 7.381355 6.073127 8.411882 3.635703 3.542312 4.657648 1.525658 4.043972 4.786638 2.570777 0.000000 5.235437 6.968218 4.077867 1.276410 1.398096 1.401093 4.862520 5.921315 3.483015 6.671131 5.392562 2.490205 7.603634 7.229386 0.000000 7.694170 9.372055 6.197001 2.801449 3.718713 1.469121 7.229272 8.233501 5.799458 9.133433 7.604143 4.955747 10.023131 9.683773 2.468413 0.000000 6.955070 8.200935 4.753768 3.693612 2.794956 1.468178 6.466710 7.068751 4.949079 8.231984 6.053615 4.255078 9.399203 8.626159 2.517977 2.526704 0.000000 2.133582 2.982865 3.281500 5.170627 4.503361 6.508251 1.105048 2.243373 2.213991 2.855650 3.378871 3.277411 3.083858 4.283655 5.271341 7.527782 7.072528 0.000000 3.296851 2.098796 2.908412 6.839943 5.431689 7.490002 2.236064 1.102292 3.072478 3.219773 2.218957 4.490431 3.811504 4.459217 6.513791 8.704376 7.590895 2.486123 0.000000 3.371299 4.428730 2.089461 3.590523 2.700825 4.384873 2.192613 3.134689 1.104641 4.542956 3.200990 2.171246 5.269023 5.648502 3.358215 5.432755 4.879918 2.378246 3.402987 0.000000 2.959171 2.585726 2.148142 6.200854 4.151627 6.373550 2.864911 2.181158 2.902665 3.179657 1.108681 3.429904 4.639122 3.420202 5.533775 7.801691 6.158755 3.932967 3.080379 3.882371 0.000000 4.125499 3.113832 2.084258 6.865563 4.829652 6.782610 3.388274 2.235792 3.316263 4.247150 1.101031 4.361115 5.447707 4.849826 6.118239 8.165569 6.425631 4.218876 2.474208 3.912327 1.809345 0.000000 2.478390 4.240856 2.783332 3.650659 2.125748 4.403708 2.811512 3.683203 2.175050 3.751018 3.281775 1.103587 4.953927 4.024024 3.262409 5.683663 4.744424 3.670934 4.649884 3.083633 2.961732 4.292168 0.000000 2.950872 5.049423 3.449197 2.328751 2.080875 3.913198 2.930132 4.299468 2.186284 4.429800 4.309062 1.103470 5.204358 5.085670 2.523748 4.896933 4.759921 3.289421 5.037947 2.509283 4.363493 5.313539 1.789533 0.000000 3.438151 2.699708 6.075031 8.531533 7.616784 9.905657 4.031734 3.867089 5.541094 2.173499 5.158412 6.200856 1.103403 2.850434 8.619929 11.051737 10.307428 3.986452 4.183056 6.177407 5.111878 5.802800 5.865940 6.260661 0.000000 2.723942 2.719866 5.221615 7.235547 6.593090 8.747835 2.891779 3.213879 4.403985 2.185785 4.675022 5.189467 1.103512 3.519810 7.439533 9.786271 9.295242 2.464751 3.412324 4.816459 4.909646 5.426826 5.151655 5.107694 1.787110 0.000000 2.795777 3.433702 6.007066 7.416032 6.874367 9.059686 3.735724 4.247774 5.106637 2.178599 5.440375 5.410624 1.103682 2.814972 7.699668 10.089626 9.659603 3.609471 4.790986 5.721248 5.317382 6.325294 5.097433 5.201772 1.796878 1.794095 0.000000 2.712477 3.438071 5.604550 7.286122 6.241573 8.501978 4.128008 4.380534 5.078283 2.169824 4.890457 4.933022 2.837629 1.103454 7.272483 9.694225 8.842911 4.672917 5.318022 6.041687 4.244759 5.785225 4.131134 5.034424 3.237033 3.829758 2.634082 0.000000 2.646880 2.697959 4.488395 7.130044 5.567965 7.883640 3.722414 3.509957 4.431232 2.166152 3.566465 4.442741 3.513806 1.101928 6.807994 9.219422 7.947718 4.585068 4.521776 5.502155 2.718415 4.333469 3.556068 4.933189 3.838423 4.338341 3.823706 1.795356 0.000000 3.395443 2.736208 5.739733 8.465101 7.102471 9.453506 4.445581 4.065466 5.571025 2.165542 4.632421 5.834472 2.821240 1.103005 8.291848 10.747106 9.604434 5.015323 4.834140 6.535787 4.031131 5.269285 5.084678 6.161606 2.655496 3.834932 3.154676 1.794505 1.793631 0.000000 4.605599 5.782387 2.519215 3.251714 1.020213 2.576216 4.154394 4.715355 2.708293 5.822805 3.754534 2.118508 7.037755 6.263902 2.119355 4.033537 2.431852 4.906817 5.359436 3.003623 3.832889 4.326282 2.543381 2.982377 7.909181 6.993042 7.369318 6.570745 5.629351 7.226748 0.000000 8.306032 9.827394 6.497120 3.561590 4.346889 2.137344 7.667465 8.589921 6.208118 9.720240 7.952072 5.598595 10.584966 10.373724 3.197977 1.108063 2.838605 7.905113 8.939390 5.692396 8.272014 8.405496 6.413933 5.602282 11.595722 10.260882 10.727862 10.464554 9.913889 11.413241 4.523368 0.000000 8.405778 10.130512 6.981231 3.559494 4.383009 2.134482 8.070061 9.055650 6.646178 9.838058 8.338891 5.655626 10.783727 10.254566 3.214396 1.107634 2.835043 8.437644 9.595833 6.391108 8.425157 8.898514 6.240986 5.609361 11.810319 10.625412 10.800841 10.209222 9.731355 11.323541 4.638489 1.800535 0.000000 7.480676 9.319602 6.406574 2.271637 3.872941 2.087216 7.067597 8.228400 5.753212 8.951144 7.792341 4.872453 9.704740 9.558983 2.482655 1.100915 3.428760 7.240677 8.698480 5.332028 8.005311 8.454703 5.654596 4.571725 10.768004 9.430154 9.683452 9.483908 9.206971 10.640743 4.427393 1.798851 1.797076 0.000000 6.849214 7.828257 4.220647 4.136980 2.932724 2.155700 6.164800 6.599785 4.639100 8.049843 5.542383 4.295051 9.215567 8.555927 2.941097 3.211838 1.110816 6.758408 7.000011 4.483290 5.799158 5.771307 4.860182 4.933693 10.075152 9.042999 9.594600 8.901408 7.884160 9.481128 2.333676 3.226627 3.726634 4.060044 0.000000 6.658105 7.880018 4.627705 4.023034 2.707293 2.139459 6.360458 6.882631 4.921805 7.869340 5.762250 4.077807 9.134549 8.081480 2.810695 3.324648 1.107901 7.099114 7.525418 5.098069 5.677328 6.161172 4.311707 4.693304 10.005928 9.159099 9.376431 8.281671 7.318359 9.040871 2.225277 3.838856 3.439314 4.126636 1.802157 0.000000 8.049253 9.290697 5.811346 4.447681 3.869484 2.103332 7.561975 8.149943 6.038696 9.329182 7.101048 5.333136 10.497339 9.691568 3.402728 2.553310 1.102134 8.144357 8.643873 5.913826 7.198166 7.408717 5.804365 5.775324 11.408710 10.387607 10.741690 9.888150 8.987536 10.667584 3.526344 2.672341 2.535266 3.618537 1.783877 1.780410 0.000000 C11H20N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:13,14,16,17,12,11,9,8,7,15,10,5,6,4,3,2,1/E:(1,2)(3,4)/CRV:10.3,14.1/rA:37OOOO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s1s2;s3s8;s5s9;s10;s10;s4s5s6;s6;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1410340 0.1933776 0.1803705 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= 10153 NPrTT= 51138 LenC2= 8887 LenP2D= 28595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.30D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -840.160351927564 -840.101464772399 0.058887155164 -840.377174195766 -0.275709423367 -840.370155917384 0.007018278382 -840.466602762906 -0.096446845522 -840.504283113482 -0.037680350576 -840.504856306726 -0.000573193243 -840.504962134412 -0.000105827687 -840.504968102724 -0.000005968312 -840.505099839092 -0.000131736368 -840.505099948063 -0.000000108972 -840.505100095495 -0.000000147432 -840.505100159317 -0.000000063822 -840.505100184308 -0.000000024991 -840.505100185041 -0.000000000733 -840.505100185131 -0.000000000090 -840.505100185123 0.000000000009 -840.505100185 17 8.365675042577e+02 -4.577796293613e+03 1.594283301213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140810. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 1.60D+02 3.62D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 6.26D+01 1.08D+00. 111 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 1.33D-01 2.94D-02. 111 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 4.56D-05 6.09D-04. 61 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 4.39D-09 7.65D-06. 3 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 3.87D-13 6.38D-08. 1 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 2.06D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.075 -5.532 133.597 6.540 3.787 114.456 249.651 -3.871 236.500 12.451 12.716 188.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2365.500S 2018-04-25T02:13:46.000+02:00 -18.78007 -18.77371 -18.76944 -18.70408 -14.01601 -14.00438 -10.01246 -10.00298 -9.96967 -9.96718 -9.95776 -9.94768 -9.93206 -9.92150 -9.91237 -9.89440 -9.89370 -0.99263 -0.93954 -0.93362 -0.90486 -0.84188 -0.82095 -0.74345 -0.69688 -0.67170 -0.65400 -0.64006 -0.63483 -0.59568 -0.55420 -0.53522 -0.52170 -0.51384 -0.48448 -0.47672 -0.44713 -0.43494 -0.42506 -0.41881 -0.41615 -0.40029 -0.39710 -0.39049 -0.37431 -0.36977 -0.36501 -0.35924 -0.35792 -0.34975 -0.34547 -0.34148 -0.33949 -0.32819 -0.32715 -0.32088 -0.31214 -0.29705 -0.28929 -0.28246 -0.23070 -0.21899 -0.21327 -0.19622 -0.18900 -0.18336 0.01703 0.03032 0.03496 0.05840 0.07133 0.08383 0.08400 0.09075 0.09696 0.10179 0.10489 0.11123 0.11495 0.12006 0.12411 0.12997 0.13301 0.14504 0.14807 0.15097 0.15830 0.16558 0.16969 0.17119 0.17375 0.18028 0.18655 0.18981 0.19622 0.19783 0.20489 0.20759 0.21044 0.21712 0.22694 0.23484 0.24824 0.25302 0.26168 0.26643 0.28052 0.28508 0.29009 0.29522 0.29986 0.30256 0.30876 0.31708 0.32225 0.33948 0.34231 0.35638 0.36349 0.36573 0.37480 0.38152 0.38961 0.39529 0.39895 0.41111 0.41919 0.42402 0.44085 0.44947 0.45492 0.47985 0.48957 0.50525 0.52746 0.54705 0.57278 0.60608 0.61221 0.63202 0.64359 0.67887 0.69519 0.73410 0.75314 0.78389 0.80042 0.81969 0.82598 0.83592 0.84756 0.87047 0.88644 0.89390 0.90824 0.92870 0.93064 0.94511 0.96127 0.97731 0.99457 1.00384 1.01385 1.01895 1.03524 1.04164 1.05067 1.06351 1.07557 1.08407 1.09887 1.10202 1.10709 1.11646 1.13234 1.13928 1.15439 1.16772 1.17100 1.20458 1.22836 1.25033 1.25740 1.28739 1.29846 1.34651 1.40939 1.43165 1.51128 1.69451 1.72390 1.76166 1.84084 22.38464 22.40801 22.48778 22.52388 22.53657 22.57188 22.57657 22.61342 22.62691 22.63942 22.65496 31.50147 31.51482 41.52646 41.54264 41.57824 41.58233 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 O O O O N N 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 -0.294793 -0.286841 -0.282727 -0.335607 -0.394760 -0.151296 -0.155409 -0.107333 -0.083671 0.353003 -0.321979 -0.406838 -0.679698 -0.690384 0.303435 -0.630208 -0.661482 0.249965 0.252991 0.248266 0.208556 0.232224 0.248246 0.271365 0.229029 0.227633 0.223682 0.223086 0.231660 0.221774 0.326965 0.217682 0.218751 0.285846 0.235025 0.236783 0.237060 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 O O N N C C C C C C C C C C C -0.294793 -0.286841 -0.282727 -0.335607 -0.067795 -0.151296 0.094555 0.145659 0.164595 0.353003 0.118801 0.112773 0.000646 -0.013864 0.303435 0.092072 0.047385 0.00000 3.50078494e-01 1.11800783e+00 1.72180824e-01 1.85075462e+02 -5.53159827e+00 1.33597461e+02 6.54042253e+00 3.78718702e+00 1.14456300e+02 -7.7844 -4.3259 -0.0004 -0.0001 0.0004 6.0859 12.1751 29.8563 37.0753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2548 29.6644 37.0139 41.1819 71.9592 75.1927 116.1944 128.7788 135.7188 159.1777 160.9904 202.8219 218.6045 222.6519 254.5029 281.0803 304.8417 313.7976 359.3147 366.9778 393.2034 439.8656 466.6416 471.9864 528.9944 538.3148 558.9015 590.7611 647.1016 675.1001 708.1302 716.7511 746.2604 755.1775 792.0260 826.9672 847.7869 883.5090 920.5939 943.2032 958.7802 977.5913 982.3104 998.7666 1014.4034 1027.9682 1059.0616 1060.3663 1079.8679 1095.9994 1099.4613 1117.9540 1136.2042 1138.2461 1166.5955 1201.2548 1208.8526 1225.1888 1230.2233 1250.9175 1259.6333 1264.3196 1281.7761 1295.6613 1305.7396 1317.7096 1337.2182 1347.4063 1372.4107 1379.1886 1391.9884 1415.2723 1445.2361 1449.8908 1451.0288 1452.1859 1468.9259 1471.7815 1474.3313 1475.4992 1477.7213 1490.7579 1498.9454 1506.4804 1605.8141 2937.5667 2957.4678 2981.7787 2996.6002 3005.5234 3013.1099 3014.8438 3022.4161 3027.8112 3041.3639 3061.4798 3090.4336 3091.2371 3097.5969 3099.1940 3101.1983 3110.0598 3110.7818 3116.6430 3564.7995 3.7205 4.1247 3.8202 4.2497 3.5950 1.7182 2.8786 2.3268 3.2299 1.2886 1.0447 2.0924 2.6630 1.0979 4.0416 3.0693 3.0671 3.0330 3.1033 3.7714 2.8375 2.9870 2.8437 3.7026 3.6677 1.5566 3.7920 3.0237 5.9948 3.3484 9.5970 6.1946 3.2834 4.3345 4.2006 4.5251 3.6783 3.5970 1.5320 2.1325 3.3540 3.3127 1.3332 2.1911 3.3642 3.2965 1.9108 1.7281 3.0468 1.2934 2.2344 2.6584 1.3424 1.9613 1.2656 2.4920 2.0755 1.7067 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