Gaussian 09 GINC-KIMIK2019 CBGUSER 000244316 EM64L-G09RevD.01 24-Jan-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 348.1797999999998 0 1 AuxInfo=1/0/N:25,26,23,24,11,12,13,14,15,16,19,20,17,18,21,22,9,10,3,4,1,2,7,8,5,6/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:46O1O1O1O1OOO1O1NNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s1s9;s2s10;s3s15s17;s4s16s18;s5s7s15;s6s8s16;s5;s6;s23;s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7610.inp" -scrdir="/scratch/" chk=000244316.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 000244316 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 23 23 23 24 24 24 25 25 25 26 26 26 17 18 19 20 21 23 22 24 21 22 11 13 17 12 14 18 12 27 28 29 30 15 31 32 16 33 34 19 21 35 20 22 36 19 20 25 37 38 26 39 40 41 42 43 44 45 46 1.2099 1.2099 1.1909 1.1909 1.367 1.4689 1.367 1.469 1.2067 1.2067 1.4722 1.4892 1.3968 1.4722 1.4892 1.3968 1.5451 1.1209 1.1161 1.1161 1.1209 1.548 1.1167 1.1107 1.548 1.1167 1.1108 1.5401 1.5133 1.1225 1.5401 1.5133 1.1225 1.5524 1.5524 1.5123 1.1052 1.1054 1.5123 1.1052 1.1054 1.0962 1.0992 1.1079 1.0962 1.0992 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 21 22 11 11 13 12 12 14 9 9 9 12 12 27 10 10 10 11 11 29 9 9 9 15 15 31 10 10 10 16 16 33 13 13 13 19 19 21 14 14 14 20 20 22 1 1 9 2 2 10 3 3 15 4 4 16 5 5 7 6 6 8 5 5 5 25 25 37 6 6 6 26 26 39 23 23 23 41 41 42 24 24 24 44 44 45 5 6 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 13 17 17 14 18 18 12 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 19 21 35 21 35 35 20 22 36 22 36 36 9 19 19 10 20 20 15 17 17 16 18 18 7 15 15 8 16 16 25 37 38 37 38 38 26 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.8213 117.8207 121.9398 122.1708 114.4224 121.9425 122.1682 114.4189 115.6141 107.3736 108.5934 109.9294 108.4523 106.5001 115.6174 108.5913 107.3733 108.4526 109.9283 106.4998 105.0044 111.5658 109.6749 112.0349 111.1418 107.4479 105.0062 111.5682 109.6708 112.0368 111.1377 107.4497 106.0387 111.7386 110.8456 110.4856 108.5936 109.0694 106.0357 111.7421 110.8471 110.4792 108.5998 109.0677 124.4418 128.9893 106.5058 124.4452 128.9857 106.5062 126.4727 126.9297 106.498 126.4761 126.9286 106.4958 123.1916 108.0589 128.7283 123.1921 108.0631 128.7236 109.0222 108.7288 100.6739 113.093 113.4442 111.0545 109.0109 108.7348 100.6767 113.0938 113.4462 111.0541 111.5012 111.4386 111.5345 107.8381 107.582 106.7103 111.5012 111.4387 111.536 107.8388 107.5815 106.7083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 21 21 21 24 24 22 22 22 13 13 13 17 17 17 11 11 11 17 17 17 11 11 13 13 14 14 14 18 18 18 12 12 12 18 18 18 12 12 14 14 9 9 9 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 13 13 21 21 35 35 13 13 19 19 35 35 14 14 22 22 36 36 14 14 20 20 36 36 1 1 9 9 2 2 10 10 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 23 23 23 22 22 24 24 24 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 7 15 25 37 38 8 16 26 39 40 12 27 28 12 27 28 15 31 32 15 31 32 1 19 1 19 11 29 30 11 29 30 16 33 34 16 33 34 2 20 2 20 10 29 30 10 29 30 10 29 30 19 21 35 19 21 35 19 21 35 20 22 36 20 22 36 20 22 36 3 17 3 17 3 17 5 7 5 7 5 7 4 18 4 18 4 18 6 8 6 8 6 8 3 15 3 15 4 16 4 16 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 5.8909 -175.655 81.8188 -41.8895 -158.6283 5.8948 -175.6499 81.9147 -41.7913 -158.5334 -55.4897 -178.5883 66.6253 109.9165 -13.182 -127.9684 168.0662 46.4929 -72.4356 1.6129 -119.9604 121.1111 7.407 -175.259 173.8255 -8.8405 -55.481 66.6352 -178.58 109.9082 -127.9756 -13.1908 168.0366 46.4587 -72.471 1.5991 -119.9788 121.0915 7.4123 -175.25 173.8157 -8.8466 -40.548 -162.7381 81.1931 81.192 -40.9981 -157.0669 -162.7383 75.0716 -40.9972 6.3788 -114.0622 124.0547 127.6449 7.2039 -114.6792 -112.135 127.424 5.5409 6.4062 -114.027 124.0885 127.6774 7.2441 -114.6404 -112.1018 127.465 5.5805 165.1719 -11.3887 -73.577 109.8624 46.0043 -130.5563 -134.8708 43.4709 107.3228 -74.3354 -11.9709 166.3708 165.1412 -11.4199 -73.609 109.83 45.9704 -130.5907 -134.9345 43.4084 107.2649 -74.3921 -12.0316 166.3114 13.0613 -170.3987 -164.1099 12.4302 13.0886 -170.3706 -164.0867 12.454 169.6764 49.119 -70.0271 -69.2443 170.1983 51.0523 58.3885 -62.1689 178.685 169.6845 49.1262 -70.0185 -69.236 170.2057 51.0611 58.3989 -62.1594 178.696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 17199 LenP2D= 53983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.68D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00262 0.00340 0.00369 0.00455 0.00568 0.00586 0.00623 0.00734 0.00769 0.00806 0.01077 0.01311 0.01664 0.01865 0.02073 0.02214 0.02402 0.02431 0.02752 0.03359 0.03942 0.04162 0.04305 0.04369 0.04584 0.04682 0.04798 0.04910 0.04990 0.05186 0.05328 0.05410 0.05503 0.05578 0.05668 0.05697 0.05768 0.05808 0.05855 0.05894 0.05900 0.06528 0.06799 0.08130 0.08231 0.08626 0.09122 0.09248 0.09708 0.09814 0.11546 0.11622 0.13097 0.13421 0.13682 0.13884 0.14615 0.15601 0.15906 0.16008 0.16053 0.16089 0.16287 0.16957 0.19767 0.20902 0.21741 0.22430 0.22603 0.23298 0.24011 0.24146 0.24492 0.24823 0.24849 0.24984 0.25015 0.25160 0.25484 0.26239 0.26424 0.26683 0.26885 0.27182 0.27490 0.27553 0.28096 0.28165 0.29358 0.30867 0.31146 0.31287 0.31324 0.31474 0.31522 0.31749 0.31885 0.31941 0.31960 0.32167 0.32323 0.32435 0.32549 0.32592 0.32939 0.33075 0.33097 0.33112 0.33135 0.33272 0.33719 0.33785 0.34010 0.34133 0.34237 0.35214 0.35375 0.35876 0.36793 0.37539 0.43886 0.44189 0.50261 0.53060 0.89312 0.97248 1.00112 1.01966 1.06784 1.09447 1.20373 RFO step: Lambda=-4.09868492D-08. 1 2 0.00119188 0.00000063 0.00000036 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.38410 2.38204 2.34541 2.34810 2.62341 2.83339 2.60409 2.84642 2.36624 2.36508 2.76353 2.79730 2.62223 2.76652 2.80463 2.62741 2.93144 2.08853 2.09574 2.09743 2.08910 2.92433 2.08901 2.08824 2.92669 2.08405 2.09275 2.94451 2.87439 2.09011 2.93716 2.89918 2.07971 2.90666 2.91015 2.89195 2.08661 2.08123 2.89175 2.08659 2.08043 2.08981 2.08424 2.08393 2.09095 2.08501 2.08523 2.03934 2.03069 2.15172 2.11683 2.00951 2.16476 2.11180 2.00509 2.00211 1.84869 1.92283 1.94341 1.86743 1.87636 1.99645 1.93106 1.84520 1.87256 1.94553 1.86989 1.82370 1.93525 1.92647 1.92295 1.95682 1.89837 1.81883 1.93045 1.92742 1.95549 1.93145 1.89960 1.82615 1.99850 1.94522 1.95960 1.84551 1.88350 1.81466 1.95020 1.99947 1.87877 1.91743 1.89846 2.20737 2.21964 1.85613 2.21241 2.22021 1.85051 2.21751 2.19576 1.86924 2.21864 2.19843 1.86601 2.17511 1.90938 2.19849 2.17992 1.92778 2.17501 1.92412 1.89306 1.80475 1.95159 1.95820 1.92571 1.92490 1.88780 1.79728 1.95407 1.96451 1.92769 1.91245 1.93385 1.93543 1.89386 1.89109 1.89615 1.90541 1.93395 1.94473 1.88683 1.89017 1.90134 0.09380 -3.02679 1.50267 -0.63948 -2.68401 0.09690 -3.01283 1.43262 -0.70966 -2.75049 -0.92485 -3.07565 1.18329 2.10277 -0.04804 -2.07228 -3.00879 1.20307 -0.90183 0.24037 -1.83095 2.34734 0.00705 3.13920 3.04342 -0.10762 -0.87989 1.23717 -3.02723 2.32429 -1.84184 0.17694 2.94519 0.84059 -1.26333 -0.25554 -2.36013 1.81913 -0.01635 3.13578 -3.10078 0.05136 -0.83663 -2.98560 1.25549 1.26254 -0.88643 -2.92853 -2.97499 1.15923 -0.88287 -0.25946 -2.41210 1.72702 1.82020 -0.33244 -2.47651 -2.34609 1.78446 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-0.00034 -0.00033 0.00024 0.00014 0.00018 0.00007 -0.00064 -0.00051 -0.00051 -0.00033 -0.00019 -0.00019 0.00014 0.00029 0.00030 -0.00016 -0.00001 0.00001 -0.00002 -0.00012 0.00027 0.00016 -0.00001 -0.00019 -0.00018 -0.00002 -0.00020 -0.00019 0.00001 -0.00017 -0.00016 0.00063 0.00077 0.00068 0.00052 0.00067 0.00058 0.00049 0.00064 0.00055 0.00009 -0.00004 0.00002 -0.00005 -0.00017 -0.00011 -0.00003 -0.00016 -0.00010 -0.00075 -0.00060 -0.00089 -0.00074 -0.00080 -0.00065 0.00055 0.00030 0.00063 0.00038 0.00059 0.00034 -0.00013 0.00001 -0.00012 0.00002 -0.00008 0.00006 -0.00050 -0.00056 -0.00058 -0.00064 -0.00058 -0.00064 0.00038 0.00024 0.00049 0.00034 -0.00007 -0.00021 0.00003 -0.00010 -0.00003 -0.00006 -0.00003 -0.00007 -0.00010 -0.00007 -0.00004 -0.00007 -0.00004 -0.00050 -0.00044 -0.00040 -0.00048 -0.00043 -0.00039 -0.00048 -0.00042 -0.00038 -0.00001 0.00001 -0.00001 -0.00001 0.00008 -0.00006 -0.00012 0.00009 -0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00002 0.00005 0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00006 0.00000 -0.00009 0.00009 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00007 -0.00007 0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00007 0.00004 0.00000 0.00010 -0.00009 0.00001 -0.00004 0.00002 0.00005 -0.00009 0.00007 -0.00008 0.00006 -0.00001 -0.00004 -0.00005 0.00006 -0.00007 0.00011 -0.00001 0.00006 -0.00011 0.00001 -0.00007 0.00002 0.00010 0.00004 0.00001 -0.00006 0.00003 -0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00009 0.00003 0.00005 0.00007 -0.00004 -0.00003 -0.00003 0.00004 0.00000 0.00007 -0.00002 -0.00005 -0.00004 0.00002 0.00004 -0.00007 0.00002 0.00004 -0.00001 -0.00004 0.00001 0.00005 -0.00003 0.00001 0.00007 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 -0.00002 0.00006 -0.00010 0.00002 -0.00001 0.00011 -0.00014 0.00004 0.00014 0.00006 0.00009 0.00007 0.00081 0.00077 0.00078 0.00051 0.00049 0.00043 0.00037 0.00034 0.00028 -0.00061 -0.00050 -0.00047 -0.00047 -0.00036 -0.00033 0.00028 0.00011 0.00014 -0.00004 -0.00080 -0.00071 -0.00069 -0.00046 -0.00037 -0.00035 0.00017 0.00031 0.00031 -0.00014 -0.00001 -0.00001 -0.00006 -0.00021 0.00024 0.00009 -0.00005 -0.00019 -0.00019 -0.00004 -0.00017 -0.00018 -0.00001 -0.00015 -0.00015 0.00075 0.00086 0.00081 0.00063 0.00074 0.00069 0.00060 0.00071 0.00066 0.00014 0.00009 0.00012 0.00003 -0.00003 0.00000 0.00005 -0.00001 0.00002 -0.00095 -0.00079 -0.00110 -0.00093 -0.00100 -0.00083 0.00075 0.00050 0.00081 0.00055 0.00076 0.00050 -0.00018 -0.00010 -0.00014 -0.00006 -0.00012 -0.00004 -0.00041 -0.00044 -0.00048 -0.00050 -0.00048 -0.00051 0.00052 0.00035 0.00069 0.00052 -0.00006 -0.00015 0.00009 0.00000 -0.00010 -0.00015 -0.00009 -0.00015 -0.00019 -0.00014 -0.00014 -0.00018 -0.00013 -0.00056 -0.00046 -0.00047 -0.00058 -0.00048 -0.00050 -0.00056 -0.00045 -0.00047 2.38409 2.38205 2.34540 2.34810 2.62349 2.83334 2.60397 2.84650 2.36622 2.36509 2.76352 2.79727 2.62226 2.76651 2.80460 2.62743 2.93148 2.08854 2.09574 2.09743 2.08911 2.92439 2.08900 2.08824 2.92664 2.08405 2.09276 2.94451 2.87434 2.09011 2.93707 2.89927 2.07975 2.90664 2.91015 2.89196 2.08660 2.08123 2.89171 2.08659 2.08042 2.08979 2.08425 2.08395 2.09099 2.08501 2.08520 2.03934 2.03077 2.15165 2.11685 2.00955 2.16477 2.11179 2.00508 2.00208 1.84870 1.92286 1.94344 1.86737 1.87640 1.99645 1.93116 1.84512 1.87257 1.94549 1.86991 1.82375 1.93515 1.92654 1.92287 1.95688 1.89836 1.81879 1.93040 1.92747 1.95542 1.93156 1.89960 1.82621 1.99838 1.94523 1.95953 1.84553 1.88360 1.81470 1.95020 1.99940 1.87880 1.91741 1.89847 2.20733 2.21967 1.85614 2.21239 2.22023 1.85050 2.21743 2.19578 1.86929 2.21872 2.19840 1.86597 2.17508 1.90942 2.19849 2.17999 1.92776 2.17496 1.92408 1.89309 1.80479 1.95152 1.95822 1.92575 1.92489 1.88776 1.79729 1.95412 1.96449 1.92770 1.91252 1.93388 1.93541 1.89384 1.89107 1.89611 1.90545 1.93393 1.94479 1.88674 1.89019 1.90134 0.09392 -3.02693 1.50271 -0.63934 -2.68394 0.09700 -3.01276 1.43343 -0.70888 -2.74971 -0.92433 -3.07516 1.18372 2.10313 -0.04770 -2.07201 -3.00940 1.20257 -0.90230 0.23991 -1.83131 2.34700 0.00733 3.13930 3.04356 -0.10765 -0.88068 1.23646 -3.02792 2.32383 -1.84221 0.17659 2.94536 0.84090 -1.26302 -0.25568 -2.36014 1.81912 -0.01642 3.13557 -3.10054 0.05145 -0.83669 -2.98579 1.25530 1.26250 -0.88661 -2.92870 -2.97500 1.15908 -0.88302 -0.25871 -2.41123 1.72783 1.82083 -0.33169 -2.47582 -2.34549 1.78517 -0.35895 0.33804 -1.68340 2.43082 2.42565 0.40421 -1.76475 -1.73397 2.52777 0.35881 -2.97258 0.20706 -0.79518 2.38445 1.25467 -1.84888 -2.64118 0.52150 1.56294 -1.55757 -0.46411 2.69858 2.83625 -0.32009 -1.37585 1.75099 0.68876 -2.46757 -2.76809 0.40523 1.53315 -1.57671 -0.54362 2.62970 -0.04341 3.06074 3.10789 -0.07115 0.17222 -2.95485 -2.97983 0.17629 3.04819 0.95890 -1.14819 -1.12760 3.06630 0.95920 1.04683 -1.04245 3.13364 3.04982 0.97375 -1.14636 -1.13043 3.07669 0.95658 1.05349 -1.02258 3.14050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.005999 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.025931e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 23 23 23 24 24 24 25 25 25 26 26 26 17 18 19 20 21 23 22 24 21 22 11 13 17 12 14 18 12 27 28 29 30 15 31 32 16 33 34 19 21 35 20 22 36 19 20 25 37 38 26 39 40 41 42 43 44 45 46 1.2616 1.2605 1.2411 1.2426 1.3882 1.4994 1.378 1.5063 1.2522 1.2515 1.4624 1.4803 1.3876 1.464 1.4841 1.3904 1.5512 1.1052 1.109 1.1099 1.1055 1.5475 1.1055 1.105 1.5487 1.1028 1.1074 1.5582 1.5211 1.106 1.5543 1.5342 1.1005 1.5381 1.54 1.5304 1.1042 1.1013 1.5302 1.1042 1.1009 1.1059 1.1029 1.1028 1.1065 1.1033 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 21 22 11 11 13 12 12 14 9 9 9 12 12 27 10 10 10 11 11 29 9 9 9 15 15 31 10 10 10 16 16 33 13 13 13 19 19 21 14 14 14 20 20 22 1 1 9 2 2 10 3 3 15 4 4 16 5 5 7 6 6 8 5 5 5 25 25 37 6 6 6 26 26 39 23 23 23 41 41 42 24 24 24 44 44 45 5 6 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 13 17 17 14 18 18 12 27 28 27 28 28 11 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 19 21 35 21 35 35 20 22 36 22 36 36 9 19 19 10 20 20 15 17 17 16 18 18 7 15 15 8 16 16 25 37 38 37 38 38 26 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.8456 116.3501 123.2846 121.2855 115.1362 124.0315 120.9974 114.8832 114.7127 105.9223 110.1702 111.3493 106.996 107.5074 114.3882 110.6414 105.7223 107.2898 111.4708 107.1369 104.4901 110.8815 110.3786 110.177 112.1176 108.7685 104.2116 110.6064 110.4328 112.0412 110.6642 108.8392 104.6304 114.5055 111.453 112.2767 105.7399 107.9166 103.9722 111.7381 114.561 107.6456 109.8604 108.7736 126.4728 127.1762 106.3485 126.7617 127.2088 106.0264 127.0542 125.8077 107.0994 127.119 125.9609 106.9142 124.6244 109.3993 125.9642 124.9004 110.4537 124.6187 110.244 108.4646 103.4046 111.8179 112.1967 110.3352 110.2888 108.1629 102.9764 111.9597 112.5584 110.4485 109.5754 110.8017 110.8918 108.5099 108.3512 108.6416 109.1721 110.8071 111.4246 108.1076 108.2986 108.939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 23 23 21 21 21 24 24 22 22 22 13 13 13 17 17 17 11 11 11 17 17 17 11 11 13 13 14 14 14 18 18 18 12 12 12 18 18 18 12 12 14 14 9 9 9 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 13 13 21 21 35 35 13 13 19 19 35 35 14 14 22 22 36 36 14 14 20 20 36 36 1 1 9 9 2 2 10 10 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 21 21 23 23 23 22 22 24 24 24 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 7 15 25 37 38 8 16 26 39 40 12 27 28 12 27 28 15 31 32 15 31 32 1 19 1 19 11 29 30 11 29 30 16 33 34 16 33 34 2 20 2 20 10 29 30 10 29 30 10 29 30 19 21 35 19 21 35 19 21 35 20 22 36 20 22 36 20 22 36 3 17 3 17 3 17 5 7 5 7 5 7 4 18 4 18 4 18 6 8 6 8 6 8 3 15 3 15 4 16 4 16 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 5.3746 -173.4224 86.0967 -36.6396 -153.7823 5.5521 -172.6225 82.0832 -40.6603 -157.5915 -52.9897 -176.222 67.7976 120.4796 -2.7527 -118.7331 -172.391 68.9309 -51.6709 13.7724 -104.9057 134.4925 0.4039 179.8626 174.3753 -6.1659 -50.4137 70.8845 -173.4477 133.1721 -105.5297 10.1381 168.7468 48.1625 -72.3834 -14.6413 -135.2256 104.2286 -0.937 179.6672 -177.6615 2.9426 -47.9356 -171.0623 71.9343 72.338 -50.7888 -167.7922 -170.4543 66.4189 -50.5845 -14.8658 -138.2029 98.951 104.2898 -19.0473 -141.8934 -134.4211 102.2418 -20.6043 19.3599 -96.4567 139.269 138.978 23.1614 -101.1129 -99.3521 144.8313 20.557 -170.2616 11.9087 -45.4978 136.6725 71.9444 -105.8853 -151.3719 29.8513 89.5033 -89.2736 -26.6349 154.5882 162.5153 -18.3345 -78.8224 100.3278 39.4703 -141.3795 -158.5762 23.2429 87.8706 -90.3103 -31.1197 150.6995 -2.5168 175.3474 178.0294 -4.1064 9.8709 -169.2919 -170.7368 10.1003 174.6543 54.9495 -65.7813 -64.598 175.6973 54.9665 59.9872 -59.7175 179.5517 174.7739 55.818 -65.6545 -64.7354 176.3087 54.8362 60.3924 -58.5635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.1797999999998 AuxInfo=1/0/N:25,26,23,24,11,12,13,14,15,16,19,20,17,18,21,22,9,10,3,4,1,2,7,8,5,6/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:46O1O1O1O1OOO1O1NNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s1s9;s2s10;s3s15s17;s4s16s18;s5s7s15;s6s8s16;s5;s6;s23;s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.629388 0.000000 3.036806 6.279811 0.000000 6.280005 3.036763 6.637696 0.000000 5.627182 4.978672 3.591821 5.338026 0.000000 4.978470 5.626214 5.336080 3.591115 5.799252 0.000000 4.657323 3.230151 3.868691 3.228353 2.265181 4.067041 0.000000 3.228886 4.656629 3.226841 3.869439 4.068476 2.265166 2.550445 0.000000 2.307855 3.951920 3.500419 5.583744 4.631295 5.695597 3.701416 3.705305 0.000000 3.952086 2.307892 5.583805 3.500386 5.696614 4.631251 3.707067 3.700818 2.964431 0.000000 2.879260 3.938814 4.879066 5.835514 5.942312 6.214468 4.701998 4.570874 1.472231 2.553759 0.000000 3.938849 2.879283 5.835516 4.879031 6.214796 5.942216 4.572312 4.700937 2.553706 1.472239 1.545063 0.000000 3.577273 3.448915 3.611647 5.347876 3.563098 6.059262 3.010597 4.003779 1.489222 3.425518 2.589404 3.180623 0.000000 3.449087 3.577251 5.347825 3.611559 6.060705 3.563579 4.005351 3.010272 3.425454 1.489227 3.180678 2.589449 4.206518 0.000000 3.656689 4.306523 2.443463 5.452674 2.332688 5.624856 2.455865 3.437956 2.409900 4.328791 3.817640 4.461196 1.547966 4.744799 0.000000 4.306329 3.656611 5.452018 2.443492 5.626285 2.332732 3.439030 2.455832 4.328344 2.409936 4.461036 3.817641 4.744409 1.547970 4.907199 0.000000 1.209856 4.859739 2.459618 5.797832 4.569010 5.041362 3.751560 2.967946 1.396765 3.604958 2.511616 3.574622 2.426686 3.491854 2.477884 4.207977 0.000000 4.859807 1.209852 5.797729 2.459610 5.042274 4.568387 2.969641 3.751102 3.604822 1.396770 3.574587 2.511596 3.491779 2.426647 4.208357 2.477852 4.267110 0.000000 2.497448 5.198647 1.190854 5.905414 3.319356 5.127420 3.180401 2.872610 2.364977 4.526813 3.786684 4.699165 2.466877 4.490991 1.540106 4.753130 1.552429 4.764682 0.000000 5.198739 2.497415 5.905228 1.190850 5.129003 3.318758 2.874202 3.180640 4.526655 2.364994 4.699140 3.786688 4.490911 2.466826 4.753572 1.540101 4.764663 1.552438 5.081880 0.000000 4.516143 3.911404 3.142317 4.426366 1.367017 4.911401 1.206723 3.028697 3.451670 4.355424 4.697524 4.910887 2.534078 4.717618 1.513312 4.409907 3.458644 3.815387 2.508659 3.997576 0.000000 3.910860 4.515498 4.425004 3.142471 4.912393 1.366986 3.028505 1.206733 4.354316 3.451421 4.910200 4.697078 4.716439 2.534139 4.409056 1.513319 3.814395 3.458213 3.996379 2.508563 3.839372 0.000000 6.745003 5.468690 4.718635 5.187843 1.468928 5.817394 2.731115 4.572433 5.878325 6.414877 7.105714 7.157958 4.843836 6.701082 3.720797 5.947752 5.773649 5.538878 4.574016 5.304283 2.429170 5.200142 0.000000 5.468290 6.743673 5.185139 4.718028 5.816561 1.468965 4.569947 2.731109 6.413434 5.878118 7.157294 7.105341 6.699048 4.844281 5.945546 3.720857 5.537579 5.772820 5.302055 4.573431 5.198213 2.429167 5.707838 0.000000 6.754530 6.333666 4.581393 5.431592 2.427537 5.200569 3.259474 4.261956 6.399817 6.884303 7.662782 7.777865 5.644800 6.843472 4.356409 5.921289 5.974504 6.136633 4.736637 5.578986 3.126190 4.878756 1.512308 4.749971 0.000000 6.334280 6.753182 5.430511 4.580741 5.200527 2.427397 4.259712 3.261018 6.883611 6.399781 7.777659 7.662590 6.842127 5.645448 5.920075 4.356690 6.136403 5.973773 5.578100 4.736149 4.877497 3.126912 4.750548 1.512311 3.653770 0.000000 2.425582 4.812037 5.012406 6.317833 6.642412 6.159384 5.348060 4.666255 2.099852 3.002787 1.120894 2.196422 3.489602 3.143388 4.480561 4.563381 2.566135 4.236849 4.067074 5.135408 5.380132 4.955838 7.794240 7.078589 8.175395 7.894727 0.000000 3.679705 4.474766 5.484246 6.733440 6.461048 7.315864 5.475534 5.598735 2.112108 3.463102 1.116104 2.173600 2.915219 4.253171 4.285662 5.534858 3.266498 4.363271 4.407346 5.638794 5.324108 5.997891 7.703052 8.231153 8.389950 8.800729 1.792407 0.000000 4.474823 3.679766 6.733467 5.484208 7.316276 6.461448 5.600267 5.474654 3.463068 2.112090 2.173606 1.116106 4.253116 2.915314 5.535014 4.285830 4.363326 3.266503 5.638836 4.407396 5.998641 5.323942 8.231978 7.703240 8.801142 8.390164 2.397401 2.594988 0.000000 4.812047 2.425604 6.317809 5.012358 6.159289 6.642028 4.667564 5.346956 3.002726 2.099860 2.196410 1.120899 3.143286 3.489632 4.563469 4.480547 4.236858 2.566108 5.135395 4.067067 4.956308 5.379565 7.078726 7.793488 7.894399 8.174746 3.098152 2.397372 1.792409 0.000000 4.249868 2.379422 4.434452 4.553660 3.649297 5.892174 2.664741 4.089566 2.165055 2.892290 2.833295 2.835821 1.116735 3.934239 2.222699 4.339279 3.186194 2.632511 3.295126 3.774875 2.558932 4.566784 4.704088 6.685414 5.624703 6.738463 3.841020 3.224399 3.941817 2.564561 0.000000 4.273227 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0.95082 0.88595 1.18712 1.19711 1.05464 0.36589 0.39610 0.21993 1.13242 0.85918 0.97040 0.84495 1.09698 1.07918 1.24569 0.23161 0.31089 0.42288 1.13242 0.85918 0.97041 0.84492 1.09645 1.09796 1.22742 0.23141 0.31301 0.42097 1.15923 0.83105 0.82406 0.69362 1.04094 1.02312 1.00077 0.22425 0.19190 0.15370 1.15923 0.83105 0.82405 0.69365 1.04132 1.03318 0.99034 0.22473 0.21012 0.13497 1.17430 0.81426 0.73018 0.63982 0.90450 0.91201 0.82180 0.18204 0.09945 0.10535 1.17430 0.81426 0.73017 0.63987 0.90487 0.91731 0.81612 0.18240 0.10398 0.10057 1.17430 0.81421 0.72687 0.69167 0.86718 0.91207 0.85851 0.12464 0.15004 0.11850 1.17430 0.81421 0.72688 0.69161 0.86757 0.90689 0.86328 0.12503 0.15441 0.11360 1.17419 0.81397 0.72097 0.66404 0.93375 0.87848 0.86539 0.20480 0.03770 0.02809 1.17419 0.81397 0.72094 0.66403 0.93359 0.87803 0.86598 0.20533 0.04227 0.02371 1.17448 0.81395 0.79256 0.24702 0.83630 0.81677 0.86613 0.09528 0.11046 0.12764 1.17448 0.81395 0.79255 0.24708 0.83598 0.81288 0.87039 0.09527 0.11255 0.12551 1.17459 0.81368 0.79540 0.36966 0.79122 0.85602 0.83424 0.10136 0.06556 0.13939 1.17459 0.81368 0.79541 0.36955 0.79071 0.84717 0.84362 0.10136 0.07042 0.13436 1.17450 0.81386 0.80445 0.21638 0.82731 0.81849 0.84641 0.05125 0.11774 0.04825 1.17450 0.81386 0.80444 0.21626 0.82744 0.83234 0.83244 0.05146 0.10838 0.05731 1.17441 0.81418 0.75153 0.60714 0.96694 0.88961 0.73341 0.17023 0.12043 0.05248 1.17441 0.81418 0.75153 0.60718 0.96666 0.86334 0.75994 0.16998 0.11604 0.05709 1.17419 0.81431 0.72721 0.67765 0.92003 0.91064 0.90463 0.17769 0.18072 0.17417 1.17419 0.81431 0.72721 0.67765 0.91991 0.91588 0.89949 0.17754 0.18912 0.16595 0.50182 0.23672 0.50793 0.25547 0.50793 0.25546 0.50182 0.23670 0.50499 0.20104 0.51293 0.24172 0.50499 0.20103 0.51293 0.24175 0.49706 0.20309 0.49706 0.20294 0.50941 0.25214 0.51468 0.26154 0.50939 0.25211 0.51469 0.26153 0.51039 0.26756 0.50883 0.25096 0.51432 0.24979 0.51038 0.26757 0.50883 0.25095 0.51433 0.24980 -0.0008 0.0616 -1.1822 1.1838 -136.0750 -185.1934 -118.1517 4.8443 0.2607 -3.4224 10.3984 -38.7200 28.3216 4.8443 0.2607 -3.4224 -6.3131 -5.8143 164.1634 -6.6301 0.1894 52.9614 1.8610 4.8887 108.1240 35.6248 -2931.8841 -2483.7583 -4035.4510 192.3403 11.4835 212.0031 48.4715 13.0403 20.6079 -860.4902 -1129.0469 -1186.3867 13.8149 2.7692 76.1956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.1797999999998 AuxInfo=1/0/N:25,26,23,24,11,12,13,14,15,16,19,20,17,18,21,22,9,10,3,4,1,2,7,8,5,6/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:46O1O1O1O1OOO1O1NNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s1s9;s2s10;s3s15s17;s4s16s18;s5s7s15;s6s8s16;s5;s6;s23;s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.123337 0.000000 3.026965 6.916574 0.000000 6.727246 3.036851 7.251855 0.000000 5.723833 6.713787 3.310083 7.478991 0.000000 5.321434 5.349810 5.251592 3.372579 6.401183 0.000000 5.369449 4.660139 3.851424 5.201144 2.338918 4.707054 0.000000 3.348607 4.573856 3.272668 4.090754 4.691015 2.332138 3.272045 0.000000 2.366112 4.388252 3.537418 5.889017 4.751314 5.550583 4.071329 3.337950 0.000000 4.094759 2.370621 5.662155 3.534321 6.599574 4.516482 4.872904 3.357958 2.970895 0.000000 2.906552 4.192453 4.890489 5.967985 6.159865 6.148489 5.267808 4.205478 1.462396 2.534771 0.000000 4.055671 2.909122 5.874184 4.888706 6.752757 5.848296 5.357554 4.315084 2.538067 1.463977 1.551249 0.000000 3.630950 4.047884 3.663311 5.784283 3.717489 5.720129 2.989073 3.553073 1.480270 3.467229 2.589558 3.156472 0.000000 3.612917 3.635693 5.430499 3.640480 6.989228 3.728197 5.358401 2.890176 3.435662 1.484145 3.147871 2.603436 4.248190 0.000000 3.717912 5.270111 2.509767 6.484760 2.375629 5.704232 2.473586 3.499085 2.394213 4.653391 3.807804 4.574140 1.547491 5.108149 0.000000 4.521271 3.706742 5.611939 2.508128 6.885993 2.393791 5.007988 2.470172 4.368263 2.393715 4.443712 3.808022 4.824344 1.548736 5.433433 0.000000 1.261614 5.393402 2.477929 6.289961 4.626011 5.160980 4.259720 2.908694 1.387626 3.710873 2.484292 3.620053 2.421099 3.628540 2.490614 4.409539 0.000000 5.232350 1.260522 6.252261 2.482518 6.600385 4.351679 4.554633 3.629359 3.882132 1.390367 3.698125 2.484528 3.883379 2.423289 5.008452 2.485982 4.668680 0.000000 2.510530 5.877609 1.241137 6.603264 3.221860 5.151956 3.342914 2.895693 2.343702 4.659175 3.753113 4.731638 2.457783 4.658988 1.558167 5.030359 1.538140 5.287400 0.000000 5.566095 2.511619 6.377740 1.242563 6.927380 3.146952 4.764786 3.263387 4.750440 2.342420 4.768679 3.752677 4.823702 2.444748 5.622024 1.554278 5.165380 1.539986 5.645392 0.000000 4.886180 5.366475 3.052450 6.202356 1.388249 5.400194 1.252161 3.578555 3.663805 5.235135 5.020039 5.459391 2.580893 5.687623 1.521063 5.607470 3.720997 5.214020 2.557032 5.589871 0.000000 4.161541 4.416756 4.478740 3.197796 5.780980 1.378025 4.074942 1.251549 4.213344 3.273953 4.770878 4.529876 4.491833 2.551920 4.662326 1.534180 3.928885 3.341938 4.130312 2.493018 4.632552 0.000000 6.975078 7.406206 4.387223 7.802275 1.499367 6.668403 2.795943 5.398732 6.082180 7.561339 7.469554 7.895917 5.003751 7.908011 3.777459 7.539778 5.928704 7.347434 4.506180 7.470107 2.460749 6.330400 0.000000 5.791205 6.334626 4.917217 4.525657 5.838543 1.506259 4.476389 2.783849 6.097851 5.662128 6.968764 6.878416 6.075554 4.988978 5.677109 3.795630 5.535002 5.473111 5.114447 4.410365 5.107962 2.451602 5.859063 0.000000 6.999178 8.008520 4.219377 7.863274 2.485561 6.142957 3.406139 5.208180 6.579793 7.912143 7.993673 8.440458 5.753222 7.982994 4.447040 7.443800 6.140231 7.743109 4.688957 7.583299 3.225990 6.058002 1.530356 5.068844 0.000000 6.553541 6.075692 5.267252 4.438747 5.247408 2.491781 3.735466 3.326552 6.353364 5.960988 7.319903 7.127534 5.968264 5.649275 5.520778 4.432995 6.017013 5.482057 5.362902 4.546205 4.592542 3.179838 4.986055 1.530248 4.311198 0.000000 2.388716 4.962532 4.960541 6.339095 6.773090 6.173994 5.966886 4.337319 2.060791 2.923772 1.105203 2.208199 3.454166 3.033137 4.426306 4.464490 2.489816 4.259471 3.981949 5.100110 5.683160 4.830516 8.089306 7.041607 8.451557 7.612074 0.000000 3.650334 4.739841 5.506215 6.871834 6.530725 7.226695 5.865651 5.226770 2.118248 3.441183 1.109020 2.154539 2.949903 4.204537 4.196618 5.513519 3.202826 4.485542 4.348057 5.709079 5.496860 5.848957 7.904263 8.000841 8.576828 8.269900 1.785734 0.000000 4.628186 3.517433 6.795591 5.410844 7.843183 6.554025 6.461117 5.206091 3.447023 2.126201 2.159096 1.109910 4.207576 2.994770 5.622667 4.328338 4.428517 3.126268 5.683289 4.313810 6.562101 5.279194 9.003250 7.699620 9.530852 8.046046 2.453090 2.492379 0.000000 4.865942 2.399610 6.270880 4.967965 6.595023 6.325053 5.152897 4.795282 2.926852 2.059728 2.209959 1.105503 3.035249 3.460543 4.561825 4.405655 4.202069 2.490827 5.070709 3.980190 5.313962 5.052503 7.688771 7.275816 8.402431 7.297217 3.122403 2.448744 1.782451 0.000000 4.196434 3.099939 4.203113 4.810602 3.932991 5.140856 2.521132 3.235064 2.140036 2.954040 2.969678 2.980065 1.105455 3.880366 2.190175 4.214779 3.063049 3.019803 3.084674 3.947002 2.613294 3.970949 4.985940 5.586685 5.709507 5.345149 3.870810 3.490199 4.082436 2.713365 0.000000 4.390940 4.346293 4.504284 6.518443 4.147732 6.777889 3.689941 4.649545 2.133438 4.066707 2.848346 3.410697 1.105049 5.046756 2.214400 5.741063 3.240316 4.442786 3.322287 5.588981 3.208692 5.542796 5.453265 7.147030 6.409520 6.949592 3.832075 2.786230 4.351417 3.032219 1.797009 0.000000 2.547530 4.391692 4.590015 4.524072 6.554971 3.857165 5.238739 2.561214 2.882839 2.137998 2.800380 2.848067 3.931599 1.102834 4.596671 2.212862 2.747500 3.247055 3.887053 3.333479 5.346983 2.608083 7.571662 4.911086 7.589268 5.694493 2.464846 3.891994 3.324801 3.795437 3.829539 4.791873 0.000000 4.209395 4.206057 6.370845 4.112062 8.078982 4.432542 6.457970 3.919810 4.257294 2.139319 3.654958 3.003880 5.197231 1.107435 6.132708 2.198977 4.452620 3.056489 5.625382 3.035616 6.781280 3.436209 9.014308 5.792585 9.067858 6.557409 3.333975 4.611580 2.983422 3.934942 4.871527 5.902068 1.797614 0.000000 4.231369 6.136019 2.872699 7.557794 2.398373 6.773417 3.286983 4.555922 2.994380 5.562758 4.320605 5.264414 2.206816 6.066657 1.106039 6.501231 3.080525 5.974858 2.141546 6.688721 2.138236 5.743458 3.893245 6.664479 4.719103 6.478397 4.930246 4.462652 6.254556 5.188129 3.043289 2.396378 5.491538 7.045508 0.000000 5.212759 4.545259 6.399332 2.764322 7.840798 2.462886 5.973422 3.282556 5.368462 3.297562 5.349328 4.685661 5.909180 2.242031 6.466819 1.100536 5.293125 3.357320 5.941422 2.188424 6.604747 2.156770 8.416156 3.962317 8.183627 4.789766 5.222695 6.419368 5.031333 5.340053 5.315000 6.828747 2.880618 2.424642 7.532752 0.000000 7.357142 6.853220 5.045803 7.242971 2.125097 6.514959 2.461728 5.425115 6.218495 7.327779 7.515054 7.729777 5.017274 7.791204 4.058614 7.322600 6.256375 6.921872 4.970328 7.038968 2.584537 6.216853 1.104188 5.798913 2.194829 4.715831 8.223121 7.964518 8.837335 7.416627 4.777939 5.433497 7.607618 8.894576 4.327464 8.201548 0.000000 7.717826 8.277164 5.051328 8.849179 2.055891 7.761400 3.770016 6.426892 6.795042 8.479940 8.184132 8.694112 5.676788 8.884509 4.415832 8.592601 6.662389 8.294544 5.210533 8.506959 3.276424 7.400141 1.101342 6.924913 2.197367 6.051358 8.826102 8.508518 9.794333 8.433870 5.771778 5.968181 8.510206 9.987786 4.269004 9.488410 1.810358 0.000000 5.088878 6.652897 3.987868 5.247177 5.314506 2.127184 4.325308 2.484149 5.643666 5.716201 6.629080 6.784790 5.709064 4.998858 5.126243 4.081222 4.884190 5.755693 4.360144 4.900509 4.693659 2.592666 5.469892 1.104177 4.610399 2.196493 6.635699 7.633362 7.633585 7.244888 5.413596 6.797328 4.679170 5.846071 6.040832 4.366523 5.611299 6.494549 0.000000 6.600195 7.217439 5.797673 5.080947 6.826886 2.055617 5.541061 3.775442 7.107011 6.520955 7.917126 7.793664 7.157375 5.711737 6.748844 4.439983 6.478355 6.322114 6.101470 5.110388 6.173544 3.273977 6.739995 1.100915 5.800954 2.201418 7.906629 8.973391 8.548338 8.239542 6.668124 8.234639 5.663754 6.388423 7.717778 4.348114 6.691067 7.778244 1.811244 0.000000 8.068448 8.746527 5.292388 8.421227 3.440682 6.736862 4.217802 6.092491 7.640140 8.813127 9.036925 9.405807 6.765031 8.881818 5.507046 8.218513 7.224780 8.531818 5.788278 8.279690 4.205982 6.824364 2.167721 5.546409 1.105877 4.634350 9.511667 9.627295 10.499402 9.326764 6.640618 7.392100 8.547885 9.960983 5.761529 8.899814 2.561649 2.535913 5.214836 6.145925 0.000000 6.791439 8.639960 3.831690 8.543295 2.708100 6.534686 4.074875 5.453791 6.654797 8.280449 8.103237 8.731121 5.984153 8.247731 4.540777 7.826903 6.036667 8.283822 4.534652 8.150213 3.609121 6.399979 2.181123 5.437074 1.102932 4.952813 8.461741 8.660141 9.798792 8.784575 6.123296 6.641706 7.716976 9.309597 4.667620 8.549919 3.108364 2.551339 4.781091 6.123980 1.792725 0.000000 6.459799 7.339425 3.904170 6.919496 2.795835 5.061544 2.960644 4.312395 6.136630 7.165641 7.497555 7.838844 5.424599 7.132728 4.257357 6.480037 5.664083 6.970538 4.334405 6.666034 3.051234 5.062745 2.182136 3.971335 1.102769 3.238950 7.905881 8.192242 8.910188 7.873514 5.257122 6.218851 6.789008 8.201420 4.773238 7.166443 2.519370 3.110708 3.567792 4.724189 1.790804 1.791680 0.000000 7.187145 7.067204 5.491543 5.515270 5.249043 3.444673 4.142350 4.147829 7.076109 6.977480 8.155386 8.079726 6.616341 6.663345 5.944945 5.496334 6.639905 6.528447 5.783358 5.646345 4.877553 4.166071 4.728962 2.162885 3.805282 1.106481 8.445868 9.070658 9.032050 8.226853 6.082798 7.571854 6.613081 7.586554 6.796198 5.831802 4.542194 5.719130 2.558809 2.537651 3.923983 4.438340 2.799058 0.000000 7.322721 5.973678 6.278541 3.977028 6.075419 2.719916 4.325535 3.993978 6.975477 6.147366 7.808271 7.403472 6.556602 5.895442 6.298031 4.529381 6.786692 5.461222 6.258376 4.380762 5.343740 3.563065 5.743261 2.181406 5.184093 1.103341 8.138881 8.763753 8.266939 7.511468 5.792556 7.492149 6.134187 6.723803 7.288094 4.764570 5.298267 6.793786 3.110168 2.549584 5.388476 5.924343 4.163642 1.789004 0.000000 6.032130 5.347246 4.676101 4.247597 4.324093 2.807971 2.642617 2.855820 5.528553 5.350161 6.553947 6.395005 4.988849 5.263764 4.556460 4.233716 5.327253 4.863150 4.609286 4.199051 3.568355 3.000730 4.183460 2.189261 3.789913 1.103458 6.961613 7.440330 7.378263 6.469416 4.351399 5.928735 5.288802 6.263957 5.514646 4.827705 3.855637 5.274905 2.529229 3.118749 4.271460 4.504546 2.768878 1.791258 1.795906 0.000000 0.2519514 0.1818963 0.1444420 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= 296 296 296 296 296 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16909 LenP2D= 52559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.79D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 293 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1330.74247091553 -1330.21842850165 0.524042413875 -1331.19692016003 -0.978491658382 -1331.31366861867 -0.116748458639 -1331.33992830327 -0.026259684595 -1331.35331343230 -0.013385129032 -1331.35437891120 -0.001065478900 -1331.35443972706 -0.000060815864 -1331.35444584217 -0.000006115104 -1331.35439114739 0.000054694780 -1331.35439020704 0.000000940342 -1331.35439155930 -0.000001352254 -1331.35439430399 -0.000002744694 -1331.35439446144 -0.000000157449 -1331.35439447664 -0.000000015199 -1331.35439447744 -0.000000000798 -1331.35439447773 -0.000000000289 -1331.35439447776 -0.000000000031 -1331.35439448 18 1.326743875770e+03 -8.492243326296e+03 3.146623513504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98818083e-04 2.42288046e-02 -4.65130040e-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 43 44 45 46 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.055330483 -0.050810664 -0.012075512 0.055320496 0.051754271 -0.006944498 0.005317449 -0.063245292 0.053819685 -0.005186947 0.057426366 0.059987468 0.017571056 -0.009695343 0.001346794 -0.017578958 0.009605519 0.002332506 -0.052186418 0.037602845 -0.002036970 0.052222091 -0.037102287 -0.005827769 -0.001464381 0.014170682 0.006142017 0.001531830 -0.014962344 0.004819895 0.002341985 -0.019151129 -0.004434335 -0.002328622 0.019524474 -0.002428388 -0.001020224 0.003188302 -0.008140076 0.000953157 -0.002415884 -0.008601552 0.015805122 0.001829451 -0.008432235 -0.015933023 -0.000798061 -0.008440539 0.049921648 0.040478139 0.006196604 -0.050019800 -0.040752377 0.002116575 -0.009397034 0.057585917 -0.057234181 0.009276947 -0.051562659 -0.062874310 0.047397107 -0.024310975 -0.005473665 -0.047404242 0.024611561 -0.002709004 0.009209865 0.006269924 0.001969462 -0.009118368 -0.006424364 0.001382301 -0.009183366 -0.005394425 0.003876878 0.009187875 0.004996086 0.004365597 0.007617721 0.004329358 0.005660859 -0.004301815 0.001848919 0.002611395 0.004318852 -0.002107260 0.002389422 -0.007645442 -0.004902201 0.005127779 0.000825621 -0.007842940 -0.000988563 -0.001711948 -0.000375452 0.001977090 -0.000760157 0.007944673 -0.000034454 0.001751819 0.000180186 0.002010534 -0.013063964 0.003003207 0.002182049 0.013054426 -0.003202149 0.001835338 0.000093472 0.000138732 0.002442740 -0.004512095 0.003274279 0.004911342 -0.000093432 -0.000433797 0.002519497 0.004528272 -0.003741800 0.004542180 -0.000076695 0.003751082 0.005026875 0.003960288 -0.001952824 0.000056216 0.009544114 0.003606353 0.000246202 0.000085894 -0.004232790 0.004629052 -0.003951949 0.001945806 0.000247120 -0.009567744 -0.003649114 -0.000095424 0.063245292 0.021833509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.39548767732 -1331.39551385248 -0.000026175164 -1331.39551258833 0.000001264154 -1331.39551408902 -0.000001500686 -1331.39551410532 -0.000000016303 -1331.39551411830 -0.000000012987 -1331.39551412204 -0.000000003733 -1331.39551412222 -0.000000000182 -1331.39551412215 0.000000000072 -1331.39551412222 -0.000000000070 -1331.39551412 10 1.325463548202e+03 -8.290265700837e+03 3.046171447001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821709 -18.817588 -18.793722 -18.786713 -18.779358 -18.774577 -18.757382 -18.754001 -14.064895 -14.061292 -10.050167 -10.045178 -10.020870 -10.017147 -10.016886 -10.014444 -9.967530 -9.965792 -9.965680 -9.964624 -9.964143 -9.963934 -9.956061 -9.951968 -9.898968 -9.893591 -1.027164 -1.020210 -0.993837 -0.988617 -0.965985 -0.961890 -0.949771 -0.943709 -0.900712 -0.888916 -0.776094 -0.756920 -0.720715 -0.707064 -0.695026 -0.668127 -0.657804 -0.645495 -0.611609 -0.593214 -0.570475 -0.547174 -0.515770 -0.511870 -0.507307 -0.505985 -0.493276 -0.486970 -0.471657 -0.463350 -0.452161 -0.442622 -0.435315 -0.431746 -0.429584 -0.421509 -0.414597 -0.409560 -0.407689 -0.403412 -0.395260 -0.392062 -0.386514 -0.379923 -0.377446 -0.375844 -0.371672 -0.369409 -0.366814 -0.362777 -0.356425 -0.353690 -0.348350 -0.344788 -0.340136 -0.335234 -0.330796 -0.326376 -0.321572 -0.303856 -0.301718 -0.272441 -0.267458 -0.257161 -0.252335 -0.249695 -0.245362 -0.235567 -0.228852 -0.210551 -0.207171 -0.124119 -0.114746 -0.064396 -0.062115 0.004332 0.007948 0.037360 0.042947 0.047103 0.059913 0.062007 0.067582 0.077587 0.080010 0.086841 0.089054 0.091162 0.099413 0.105757 0.106901 0.115228 0.122642 0.125858 0.135143 0.137702 0.142297 0.144478 0.147127 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0.20391 0.36162 0.44245 1.15920 0.83107 0.82396 0.68312 1.09593 0.99089 0.98922 0.31500 0.10385 0.13381 1.15922 0.83106 0.82419 0.68897 1.03472 0.98775 1.04819 0.23705 0.10470 0.22326 1.17427 0.81425 0.72999 0.64869 0.90979 0.93607 0.80537 0.18746 0.11073 0.08515 1.17428 0.81425 0.73094 0.64067 0.84902 0.94061 0.86050 0.12086 0.11047 0.11831 1.17428 0.81422 0.72902 0.68298 0.90739 0.87898 0.86048 0.14753 0.10362 0.12130 1.17429 0.81422 0.72894 0.68979 0.87739 0.87698 0.88997 0.10542 0.12450 0.14458 1.17421 0.81396 0.72202 0.66033 0.93639 0.86968 0.86511 0.16452 0.05735 0.04226 1.17423 0.81397 0.72233 0.67030 0.94113 0.87013 0.85356 0.20056 0.04542 0.03408 1.17452 0.81399 0.79163 0.23177 0.79863 0.82919 0.86885 0.13003 0.08155 0.14039 1.17451 0.81409 0.78919 0.24297 0.83538 0.83890 0.82844 0.14346 0.06334 0.13376 1.17468 0.81369 0.79605 0.39858 0.75235 0.83539 0.85383 0.11396 0.07319 0.12007 1.17466 0.81375 0.79293 0.39658 0.79024 0.87793 0.78199 0.13186 0.04090 0.13886 1.17462 0.81392 0.80344 0.24342 0.78002 0.79473 0.86533 0.09054 0.12461 0.04380 1.17460 0.81391 0.80390 0.24433 0.84214 0.76084 0.84541 0.05844 0.15416 0.03193 1.17445 0.81419 0.75170 0.60939 0.96431 0.93561 0.67255 0.16721 0.13412 0.04239 1.17446 0.81416 0.75286 0.61398 0.93034 0.92372 0.71407 0.15473 0.12039 0.07052 1.17422 0.81438 0.72709 0.68336 0.91221 0.90847 0.89981 0.19415 0.17912 0.17089 1.17421 0.81438 0.72530 0.69366 0.92557 0.88479 0.91435 0.20554 0.14667 0.19571 0.50677 0.22304 0.51049 0.24605 0.50998 0.24750 0.50699 0.22732 0.50765 0.19474 0.51433 0.24430 0.50815 0.19015 0.51299 0.23681 0.50264 0.19269 0.50392 0.18860 0.51016 0.25342 0.51569 0.25754 0.50974 0.24751 0.51562 0.25764 0.50676 0.27815 0.50738 0.25083 0.51016 0.23920 0.50664 0.28218 0.50745 0.25323 0.50567 0.21481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.237290 -0.223347 -0.121604 -0.110993 -0.254105 -0.243637 -0.236768 -0.223892 -0.126047 -0.139098 -0.401778 -0.359906 -0.419809 -0.426067 -0.305824 -0.325708 0.139443 0.135947 0.068197 0.060300 0.265585 0.270335 -0.265918 -0.269243 -0.663705 -0.680167 0.270183 0.243461 0.242514 0.265691 0.297606 0.241378 0.301705 0.250199 0.304666 0.307484 0.236421 0.226763 0.242747 0.226741 0.215098 0.241790 0.250639 0.211174 0.239321 0.279520 0.00000 7.37559964e-01 -3.19776414e-01 -3.93737817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8747 -0.8128 -1.0008 2.2752 -137.2887 -192.7554 -114.8068 14.8295 3.3917 -2.0761 10.9950 -44.4718 33.4768 14.8295 3.3917 -2.0761 74.2876 -23.5901 189.4812 39.5221 -26.2634 59.0571 23.8063 4.1903 129.8507 5.0124 -4085.9682 -2445.8199 -4239.3029 582.0470 -343.1765 606.0507 218.0958 -378.5833 120.6446 -1113.6620 -1259.5468 -1267.9229 67.5266 -208.1516 179.8006 0 -1331.3955141 3.292E-9 1.666E-5 8.1744862,-33.063667,24.8891808,11.0253772,2.521647,-1.5435377 C01 [X(C16H20N2O8)] 0.73756 -0.3197764 -0.3937378 @ 0.000016117 0.000015660 0.000000067 0.000004103 -0.000006737 -0.000003469 0.000009418 0.000012590 -0.000014111 0.000015474 -0.000000702 -0.000018001 0.000031927 0.000004220 0.000031034 0.000027435 0.000022964 -0.000079479 0.000013868 -0.000007885 -0.000008794 -0.000001715 0.000000904 -0.000009856 0.000011613 0.000001701 -0.000003959 0.000016551 -0.000016676 0.000012798 0.000005783 -0.000008727 0.000000069 -0.000013889 0.000008719 -0.000004689 0.000013758 0.000010401 -0.000025286 -0.000027812 0.000022588 -0.000000489 0.000004816 0.000001882 0.000046173 0.000040848 0.000036699 -0.000032678 -0.000017292 -0.000020604 0.000020759 0.000002476 0.000013332 0.000009288 -0.000020097 -0.000014913 0.000019477 -0.000023019 -0.000019543 0.000009976 -0.000057666 -0.000009235 -0.000025456 -0.000028741 -0.000013704 0.000067555 0.000000103 0.000001132 -0.000013894 0.000008006 -0.000008272 0.000034323 0.000001378 0.000008492 0.000010113 -0.000004326 -0.000008198 -0.000015689 -0.000001591 -0.000003798 0.000001492 0.000004080 0.000000775 0.000002091 0.000009520 -0.000003498 -0.000006766 0.000005566 0.000002222 0.000002787 0.000000071 -0.000009511 0.000002759 -0.000000374 0.000001089 0.000003161 0.000002311 -0.000001367 0.000000640 0.000005158 -0.000004364 -0.000010587 0.000002263 -0.000009512 -0.000010091 -0.000012707 -0.000001197 -0.000005300 -0.000005862 -0.000007444 0.000002945 -0.000004073 -0.000006770 0.000006922 -0.000006118 0.000005514 -0.000006445 0.000001217 0.000002145 -0.000005753 -0.000006047 -0.000002688 -0.000002308 -0.000008606 -0.000003896 0.000000583 -0.000008932 -0.000000215 0.000001746 -0.000002476 0.000014868 0.000010671 0.000000389 0.000003487 -0.000000739 -0.000002907 -0.000001929 0.000006412 348.1797999999998 AuxInfo=1/0/N:25,26,23,24,11,12,13,14,15,16,19,20,17,18,21,22,9,10,3,4,1,2,7,8,5,6/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:46O1O1O1O1OOO1O1NNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s1s9;s2s10;s3s15s17;s4s16s18;s5s7s15;s6s8s16;s5;s6;s23;s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000244316 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H20N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.1797999999998 0 1 AuxInfo=1/0/N:25,26,23,24,11,12,13,14,15,16,19,20,17,18,21,22,9,10,3,4,1,2,7,8,5,6/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:46O1O1O1O1OOO1O1NNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s1s9;s2s10;s3s15s17;s4s16s18;s5s7s15;s6s8s16;s5;s6;s23;s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9430.inp" -scrdir="/scratch/" chk=000244316-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 000244316 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000437 0.000079 0.092330 0.025494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.681311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2587.2353135390 300 704 300 97 97 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.1797999999998 AuxInfo=1/0/N:25,26,23,24,11,12,13,14,15,16,19,20,17,18,21,22,9,10,3,4,1,2,7,8,5,6/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:46O1O1O1O1OOO1O1NNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s1s9;s2s10;s3s15s17;s4s16s18;s5s7s15;s6s8s16;s5;s6;s23;s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.123337 0.000000 3.026964 6.916573 0.000000 6.727246 3.036851 7.251855 0.000000 5.723832 6.713787 3.310083 7.478991 0.000000 5.321434 5.349809 5.251592 3.372578 6.401183 0.000000 5.369448 4.660140 3.851423 5.201145 2.338917 4.707054 0.000000 3.348606 4.573856 3.272668 4.090754 4.691016 2.332138 3.272046 0.000000 2.366112 4.388252 3.537418 5.889016 4.751313 5.550583 4.071329 3.337949 0.000000 4.094759 2.370620 5.662155 3.534321 6.599573 4.516481 4.872904 3.357957 2.970895 0.000000 2.906552 4.192453 4.890489 5.967985 6.159864 6.148489 5.267808 4.205478 1.462396 2.534772 0.000000 4.055670 2.909122 5.874184 4.888706 6.752756 5.848295 5.357554 4.315084 2.538066 1.463977 1.551249 0.000000 3.630949 4.047884 3.663311 5.784283 3.717489 5.720129 2.989073 3.553074 1.480270 3.467229 2.589558 3.156472 0.000000 3.612917 3.635692 5.430498 3.640480 6.989227 3.728197 5.358400 2.890175 3.435662 1.484145 3.147871 2.603435 4.248189 0.000000 3.717911 5.270111 2.509766 6.484760 2.375629 5.704232 2.473585 3.499085 2.394212 4.653390 3.807804 4.574140 1.547492 5.108148 0.000000 4.521271 3.706742 5.611939 2.508127 6.885993 2.393790 5.007989 2.470172 4.368263 2.393715 4.443712 3.808022 4.824345 1.548736 5.433433 0.000000 1.261613 5.393402 2.477929 6.289962 4.626010 5.160981 4.259720 2.908695 1.387626 3.710874 2.484292 3.620053 2.421100 3.628540 2.490613 4.409540 0.000000 5.232349 1.260521 6.252261 2.482518 6.600385 4.351679 4.554633 3.629359 3.882131 1.390367 3.698125 2.484528 3.883379 2.423289 5.008451 2.485982 4.668680 0.000000 2.510529 5.877609 1.241137 6.603264 3.221859 5.151956 3.342914 2.895694 2.343702 4.659176 3.753114 4.731639 2.457784 4.658988 1.558167 5.030360 1.538141 5.287400 0.000000 5.566094 2.511618 6.377740 1.242564 6.927380 3.146952 4.764786 3.263386 4.750439 2.342419 4.768679 3.752677 4.823702 2.444747 5.622023 1.554278 5.165379 1.539986 5.645392 0.000000 4.886179 5.366475 3.052450 6.202356 1.388249 5.400194 1.252160 3.578555 3.663805 5.235134 5.020039 5.459390 2.580893 5.687622 1.521063 5.607470 3.720997 5.214019 2.557032 5.589871 0.000000 4.161541 4.416755 4.478740 3.197796 5.780980 1.378024 4.074942 1.251549 4.213344 3.273953 4.770879 4.529876 4.491833 2.551920 4.662326 1.534181 3.928885 3.341938 4.130312 2.493017 4.632552 0.000000 6.975077 7.406205 4.387223 7.802275 1.499367 6.668402 2.795942 5.398732 6.082180 7.561338 7.469553 7.895917 5.003751 7.908010 3.777459 7.539778 5.928704 7.347433 4.506179 7.470106 2.460749 6.330400 0.000000 5.791205 6.334625 4.917216 4.525657 5.838543 1.506260 4.476389 2.783849 6.097850 5.662128 6.968764 6.878416 6.075554 4.988977 5.677108 3.795630 5.535002 5.473111 5.114447 4.410365 5.107961 2.451602 5.859062 0.000000 6.999177 8.008520 4.219377 7.863274 2.485561 6.142957 3.406138 5.208181 6.579792 7.912143 7.993672 8.440458 5.753222 7.982993 4.447040 7.443800 6.140230 7.743109 4.688957 7.583299 3.225990 6.058002 1.530356 5.068844 0.000000 6.553540 6.075692 5.267252 4.438747 5.247408 2.491781 3.735466 3.326552 6.353363 5.960988 7.319903 7.127534 5.968264 5.649275 5.520777 4.432994 6.017013 5.482057 5.362902 4.546205 4.592542 3.179837 4.986054 1.530249 4.311198 0.000000 2.388716 4.962532 4.960541 6.339095 6.773090 6.173993 5.966886 4.337319 2.060791 2.923773 1.105203 2.208199 3.454166 3.033136 4.426306 4.464490 2.489816 4.259471 3.981949 5.100110 5.683160 4.830516 8.089306 7.041607 8.451557 7.612073 0.000000 3.650334 4.739841 5.506215 6.871834 6.530724 7.226694 5.865651 5.226770 2.118248 3.441183 1.109019 2.154539 2.949902 4.204537 4.196617 5.513520 3.202826 4.485542 4.348057 5.709079 5.496860 5.848958 7.904263 8.000841 8.576828 8.269900 1.785735 0.000000 4.628186 3.517432 6.795591 5.410844 7.843183 6.554025 6.461117 5.206090 3.447023 2.126201 2.159096 1.109910 4.207576 2.994770 5.622666 4.328338 4.428517 3.126268 5.683289 4.313810 6.562100 5.279194 9.003250 7.699619 9.530852 8.046045 2.453091 2.492380 0.000000 4.865942 2.399610 6.270880 4.967965 6.595023 6.325053 5.152897 4.795282 2.926852 2.059728 2.209960 1.105504 3.035249 3.460543 4.561826 4.405656 4.202069 2.490827 5.070710 3.980189 5.313962 5.052503 7.688771 7.275816 8.402432 7.297217 3.122404 2.448745 1.782451 0.000000 4.196433 3.099939 4.203114 4.810602 3.932991 5.140855 2.521132 3.235065 2.140035 2.954039 2.969677 2.980064 1.105455 3.880365 2.190175 4.214779 3.063049 3.019802 3.084674 3.947001 2.613294 3.970949 4.985940 5.586685 5.709508 5.345149 3.870810 3.490199 4.082435 2.713364 0.000000 4.390940 4.346293 4.504285 6.518443 4.147731 6.777889 3.689941 4.649546 2.133438 4.066707 2.848346 3.410697 1.105049 5.046756 2.214400 5.741064 3.240316 4.442787 3.322288 5.588981 3.208692 5.542797 5.453265 7.147030 6.409520 6.949592 3.832076 2.786230 4.351417 3.032219 1.797010 0.000000 2.547531 4.391692 4.590015 4.524071 6.554971 3.857165 5.238739 2.561214 2.882839 2.137998 2.800381 2.848067 3.931599 1.102833 4.596671 2.212862 2.747500 3.247055 3.887054 3.333478 5.346983 2.608083 7.571661 4.911086 7.589268 5.694493 2.464846 3.891994 3.324801 3.795437 3.829538 4.791873 0.000000 4.209395 4.206057 6.370844 4.112062 8.078981 4.432542 6.457970 3.919810 4.257293 2.139319 3.654959 3.003880 5.197231 1.107436 6.132708 2.198977 4.452619 3.056489 5.625382 3.035616 6.781279 3.436209 9.014308 5.792585 9.067858 6.557408 3.333974 4.611580 2.983422 3.934942 4.871526 5.902068 1.797613 0.000000 4.231369 6.136020 2.872700 7.557795 2.398372 6.773417 3.286982 4.555923 2.994381 5.562759 4.320605 5.264414 2.206817 6.066657 1.106040 6.501232 3.080526 5.974859 2.141547 6.688721 2.138236 5.743459 3.893244 6.664479 4.719103 6.478397 4.930247 4.462653 6.254556 5.188130 3.043289 2.396378 5.491539 7.045508 0.000000 5.212759 4.545259 6.399332 2.764321 7.840798 2.462885 5.973421 3.282556 5.368462 3.297562 5.349328 4.685661 5.909179 2.242031 6.466818 1.100535 5.293125 3.357320 5.941422 2.188424 6.604746 2.156770 8.416155 3.962316 8.183627 4.789766 5.222694 6.419368 5.031333 5.340053 5.314999 6.828747 2.880617 2.424643 7.532752 0.000000 7.357141 6.853220 5.045803 7.242972 2.125097 6.514959 2.461728 5.425116 6.218495 7.327778 7.515054 7.729777 5.017274 7.791204 4.058615 7.322600 6.256375 6.921872 4.970328 7.038968 2.584537 6.216852 1.104188 5.798913 2.194829 4.715831 8.223121 7.964518 8.837334 7.416627 4.777939 5.433497 7.607618 8.894576 4.327463 8.201548 0.000000 7.717825 8.277164 5.051328 8.849179 2.055891 7.761399 3.770015 6.426892 6.795042 8.479939 8.184132 8.694111 5.676788 8.884508 4.415832 8.592601 6.662389 8.294544 5.210532 8.506958 3.276424 7.400140 1.101342 6.924912 2.197367 6.051358 8.826102 8.508518 9.794333 8.433870 5.771778 5.968180 8.510206 9.987786 4.269003 9.488409 1.810357 0.000000 5.088877 6.652896 3.987867 5.247177 5.314506 2.127184 4.325307 2.484149 5.643665 5.716200 6.629079 6.784789 5.709064 4.998857 5.126242 4.081222 4.884190 5.755693 4.360143 4.900509 4.693659 2.592666 5.469891 1.104177 4.610399 2.196493 6.635698 7.633361 7.633584 7.244888 5.413595 6.797328 4.679169 5.846071 6.040831 4.366523 5.611299 6.494548 0.000000 6.600195 7.217439 5.797672 5.080947 6.826886 2.055617 5.541060 3.775442 7.107010 6.520955 7.917125 7.793664 7.157375 5.711737 6.748843 4.439983 6.478355 6.322114 6.101470 5.110388 6.173543 3.273977 6.739994 1.100915 5.800954 2.201418 7.906628 8.973390 8.548337 8.239542 6.668123 8.234638 5.663753 6.388423 7.717778 4.348114 6.691066 7.778244 1.811244 0.000000 8.068448 8.746527 5.292389 8.421227 3.440682 6.736862 4.217802 6.092492 7.640140 8.813127 9.036925 9.405807 6.765031 8.881818 5.507046 8.218514 7.224781 8.531818 5.788278 8.279690 4.205982 6.824364 2.167721 5.546409 1.105878 4.634350 9.511667 9.627294 10.499402 9.326764 6.640618 7.392099 8.547885 9.960983 5.761529 8.899813 2.561648 2.535912 5.214836 6.145925 0.000000 6.791438 8.639961 3.831690 8.543295 2.708100 6.534686 4.074875 5.453792 6.654797 8.280448 8.103237 8.731121 5.984153 8.247731 4.540777 7.826903 6.036667 8.283822 4.534651 8.150213 3.609121 6.399979 2.181122 5.437074 1.102932 4.952813 8.461741 8.660141 9.798792 8.784575 6.123296 6.641706 7.716976 9.309597 4.667619 8.549919 3.108364 2.551339 4.781091 6.123980 1.792725 0.000000 6.459799 7.339426 3.904170 6.919496 2.795836 5.061544 2.960644 4.312396 6.136630 7.165642 7.497556 7.838844 5.424599 7.132728 4.257357 6.480038 5.664084 6.970538 4.334405 6.666034 3.051234 5.062745 2.182136 3.971335 1.102768 3.238950 7.905881 8.192243 8.910188 7.873515 5.257123 6.218852 6.789008 8.201421 4.773239 7.166443 2.519370 3.110708 3.567792 4.724189 1.790804 1.791680 0.000000 7.187145 7.067205 5.491543 5.515270 5.249043 3.444673 4.142351 4.147830 7.076108 6.977480 8.155387 8.079726 6.616341 6.663345 5.944944 5.496334 6.639905 6.528448 5.783358 5.646345 4.877553 4.166071 4.728961 2.162886 3.805282 1.106482 8.445868 9.070658 9.032050 8.226854 6.082798 7.571855 6.613081 7.586554 6.796198 5.831802 4.542194 5.719129 2.558809 2.537651 3.923983 4.438340 2.799058 0.000000 7.322721 5.973678 6.278541 3.977028 6.075419 2.719915 4.325536 3.993978 6.975477 6.147366 7.808271 7.403471 6.556602 5.895442 6.298031 4.529381 6.786692 5.461222 6.258376 4.380763 5.343740 3.563064 5.743261 2.181406 5.184093 1.103341 8.138881 8.763753 8.266939 7.511469 5.792556 7.492150 6.134186 6.723803 7.288094 4.764569 5.298268 6.793786 3.110168 2.549584 5.388476 5.924344 4.163642 1.789005 0.000000 6.032129 5.347246 4.676101 4.247597 4.324094 2.807971 2.642618 2.855820 5.528552 5.350161 6.553946 6.395004 4.988849 5.263764 4.556459 4.233716 5.327254 4.863149 4.609286 4.199050 3.568355 3.000729 4.183461 2.189261 3.789914 1.103457 6.961613 7.440330 7.378262 6.469416 4.351399 5.928735 5.288801 6.263957 5.514646 4.827704 3.855637 5.274905 2.529230 3.118749 4.271461 4.504547 2.768878 1.791259 1.795906 0.000000 C16H20N2O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.1797999999998 AuxInfo=1/0/N:25,26,23,24,11,12,13,14,15,16,19,20,17,18,21,22,9,10,3,4,1,2,7,8,5,6/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:46O1O1O1O1OOO1O1NNCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10s11;s9;s10;s13;s14;s1s9;s2s10;s3s15s17;s4s16s18;s5s7s15;s6s8s16;s5;s6;s23;s24;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2519514 0.1818963 0.1444420 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= 19306 NPrTT= 99396 LenC2= 16909 LenP2D= 52559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.79D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 293 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1330.73975670797 -1330.84890393765 -0.109147229678 -1331.14920701715 -0.300303079508 -1329.35437414760 1.794832869552 -1331.22074409830 -1.866369950694 -1331.36497376284 -0.144229664543 -1331.39379485363 -0.028821090792 -1331.39521150794 -0.001416654308 -1331.39543253806 -0.000221030125 -1331.39546065444 -0.000028116374 -1331.39546707988 -0.000006425437 -1331.39546537054 0.000001709339 -1331.39546750108 -0.000002130540 -1331.39546919489 -0.000001693813 -1331.39546944183 -0.000000246941 -1331.39546945125 -0.000000009418 -1331.39546945153 -0.000000000286 -1331.39546945174 -0.000000000207 -1331.39546945175 -0.000000000004 -1331.39546945 19 1.325463849534e+03 -8.290266079171e+03 3.046171446647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.20D+02 7.48D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.57D+02 2.79D+00. 138 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 5.06D-01 4.94D-02. 138 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 4.98D-04 1.27D-03. 102 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 8.83D-08 2.24D-05. 13 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 8.36D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 2.27D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 670 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.166 18.911 205.456 6.347 -3.594 192.287 344.361 5.529 370.965 27.994 -30.557 436.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9012.200S 2018-01-24T20:15:03.000+01:00 -18.82170 -18.81759 -18.79373 -18.78670 -18.77935 -18.77457 -18.75738 -18.75401 -14.06489 -14.06131 -10.05017 -10.04517 -10.02088 -10.01715 -10.01687 -10.01446 -9.96753 -9.96579 -9.96569 -9.96462 -9.96415 -9.96393 -9.95606 -9.95196 -9.89897 -9.89359 -1.02716 -1.02021 -0.99384 -0.98862 -0.96599 -0.96190 -0.94977 -0.94371 -0.90071 -0.88892 -0.77609 -0.75692 -0.72072 -0.70706 -0.69503 -0.66813 -0.65781 -0.64550 -0.61161 -0.59321 -0.57047 -0.54718 -0.51577 -0.51187 -0.50731 -0.50598 -0.49328 -0.48697 -0.47166 -0.46335 -0.45216 -0.44263 -0.43532 -0.43175 -0.42958 -0.42151 -0.41459 -0.40956 -0.40769 -0.40341 -0.39526 -0.39206 -0.38652 -0.37992 -0.37745 -0.37585 -0.37167 -0.36941 -0.36682 -0.36278 -0.35642 -0.35369 -0.34835 -0.34479 -0.34014 -0.33524 -0.33079 -0.32638 -0.32157 -0.30385 -0.30172 -0.27244 -0.26745 -0.25716 -0.25234 -0.24969 -0.24536 -0.23557 -0.22886 -0.21056 -0.20718 -0.12413 -0.11474 -0.06440 -0.06212 0.00433 0.00794 0.03736 0.04295 0.04709 0.05990 0.06203 0.06760 0.07759 0.08001 0.08684 0.08904 0.09117 0.09940 0.10575 0.10690 0.11522 0.12265 0.12587 0.13514 0.13770 0.14230 0.14449 0.14713 0.15130 0.15426 0.15835 0.16243 0.16775 0.17173 0.17724 0.18030 0.18555 0.18602 0.18967 0.19176 0.19464 0.20359 0.20538 0.20920 0.21333 0.21847 0.22218 0.22835 0.24026 0.25266 0.25474 0.25580 0.26118 0.26402 0.27132 0.27722 0.28757 0.28860 0.29305 0.29432 0.29760 0.31055 0.31870 0.32417 0.32789 0.33634 0.34128 0.34754 0.35093 0.35378 0.36239 0.36520 0.37408 0.38467 0.39394 0.39932 0.40119 0.40879 0.41485 0.42027 0.42795 0.44065 0.44269 0.44995 0.45470 0.46077 0.46282 0.47055 0.47875 0.49083 0.49284 0.50817 0.52229 0.52547 0.53205 0.53299 0.53646 0.55004 0.55744 0.57098 0.58154 0.60559 0.63589 0.65645 0.66428 0.67612 0.69374 0.69836 0.71185 0.72760 0.74032 0.75152 0.75404 0.77018 0.78365 0.78978 0.80545 0.80949 0.81428 0.81764 0.82689 0.83283 0.84220 0.85659 0.86329 0.86849 0.88355 0.89052 0.89925 0.90870 0.91639 0.93661 0.93877 0.94534 0.95203 0.95736 0.98088 0.98992 1.00668 1.01772 1.01918 1.03887 1.04975 1.05761 1.06518 1.07739 1.07994 1.09390 1.09812 1.10340 1.11447 1.11819 1.12212 1.12920 1.15346 1.17024 1.19228 1.20369 1.22301 1.22916 1.25894 1.27860 1.28943 1.31445 1.35674 1.40434 1.43466 1.49308 1.53973 1.65770 1.66855 1.71211 1.71946 1.73256 1.75266 1.78521 1.80462 22.31849 22.34329 22.46219 22.47312 22.48479 22.48897 22.48998 22.52838 22.55106 22.55838 22.57461 22.59719 22.61132 22.62113 22.64189 22.65241 31.46737 31.48411 41.49482 41.49743 41.52324 41.52570 41.54963 41.55520 41.56311 41.57312 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.237200 -0.223322 -0.121684 -0.110868 -0.254080 -0.243651 -0.236877 -0.223898 -0.126132 -0.138917 -0.401774 -0.359856 -0.419655 -0.426169 -0.305915 -0.325527 0.139201 0.135924 0.068485 0.059897 0.265731 0.270236 -0.266066 -0.269029 -0.663588 -0.680088 0.270198 0.243483 0.242484 0.265699 0.297586 0.241378 0.301716 0.250196 0.304633 0.307497 0.236443 0.226781 0.242679 0.226687 0.215076 0.241764 0.250631 0.211151 0.239291 0.279445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O N N C C C C C C C C C C C C C C C C -0.237200 -0.223322 -0.121684 -0.110868 -0.254080 -0.243651 -0.236877 -0.223898 -0.126132 -0.138917 0.111907 0.148327 0.119308 0.125744 -0.001281 -0.018030 0.139201 0.135924 0.068485 0.059897 0.265731 0.270236 0.197158 0.200338 0.043884 0.049799 0.00000 2.62182179e-01 -8.54302737e-01 5.04000224e-02 2.20166002e+02 1.89111379e+01 2.05455647e+02 6.34718363e+00 -3.59380198e+00 1.92287241e+02 -10.0492 -7.3068 -0.0008 -0.0006 -0.0005 5.1341 18.3869 24.9798 28.5686 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 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