Gaussian 09 GINC-KIMIK2068 CBGUSER 000141081 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:13.3,14.3,15.2,16.2/rA:40N2N2CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30305.inp" -scrdir="/scratch/" chk=000141081.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141081 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 15 16 4 7 17 18 8 19 20 6 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 15 35 36 16 37 38 16 39 40 1.3877 1.2948 1.2949 1.5282 1.527 1.0972 1.0972 1.5283 1.0975 1.0963 1.5282 1.5271 1.0972 1.0973 1.5281 1.0975 1.0965 1.523 1.097 1.097 1.5229 1.0963 1.0976 1.523 1.097 1.097 1.5228 1.0963 1.0976 1.5068 1.097 1.0943 1.5116 1.0971 1.0969 1.5068 1.097 1.0944 1.5116 1.097 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 7 7 17 3 3 3 8 8 19 6 6 6 9 9 21 5 5 5 10 10 23 3 3 3 11 11 25 4 4 4 12 12 27 5 5 5 13 13 29 6 6 6 14 14 31 7 7 7 15 15 33 8 8 8 15 15 35 9 9 9 16 16 37 10 10 10 16 16 39 1 1 11 2 2 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 15 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 11 12 12 13 14 14 110.1898 110.1812 115.0015 108.1726 109.5114 108.0963 109.487 106.1912 113.8118 107.2816 110.355 107.8905 110.7255 106.4156 114.9978 108.175 109.5173 108.0898 109.486 106.1945 113.8129 107.272 110.3525 107.8964 110.7312 106.4146 113.6643 109.5432 107.7209 110.5488 108.3512 106.7326 113.7492 110.4174 108.1262 110.7007 107.4067 106.0697 113.6608 109.5351 107.7228 110.5559 108.3584 106.7281 113.7609 110.416 108.1227 110.7007 107.4003 106.068 110.5999 108.9046 112.1869 107.9527 110.0336 107.0015 116.078 108.4887 106.7974 107.7573 109.6559 107.7924 110.6021 108.9 112.1824 107.9541 110.0412 106.9994 116.0729 108.4896 106.7877 107.7644 109.6605 107.7949 119.0126 120.0787 120.9081 119.0094 120.0836 120.9064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 2 2 1 1 7 7 7 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 33 33 34 34 8 8 35 35 36 36 9 9 37 37 38 38 10 10 39 39 40 40 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 2 15 15 16 16 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 11 12 13 14 8 19 20 8 19 20 8 19 20 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 10 23 24 10 23 24 10 23 24 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 16 39 40 16 39 40 16 39 40 1 12 1 12 1 12 1 11 1 11 1 11 2 14 2 14 2 14 2 13 2 13 2 13 -179.9953 -179.9992 -0.2802 -179.9956 -0.276 -66.4405 174.2879 58.7505 172.6423 53.3707 -62.1667 57.3221 -61.9494 -177.4868 62.856 -61.353 -177.0844 -176.1851 59.6059 -56.1255 -60.9195 174.8714 59.1401 85.6133 -39.5468 -155.1821 -155.4618 79.3781 -36.2572 -39.3802 -164.5402 79.8245 -66.4371 174.2898 58.7604 172.6546 53.3815 -62.1479 57.3261 -61.947 -177.4764 62.8528 -61.3567 -177.0794 -176.1923 59.5982 -56.1245 -60.927 174.8635 59.1408 85.6177 -39.5503 -155.1809 -155.4649 79.3671 -36.2634 -39.3779 -164.5459 79.8236 -81.8526 159.6718 41.4134 41.8112 -76.6644 165.0771 158.445 39.9694 -78.2891 -59.1983 179.3565 63.4122 65.8104 -55.6347 -171.579 -178.812 59.7429 -56.2014 -81.8535 159.6707 41.4206 41.8024 -76.6734 165.0766 158.4389 39.9631 -78.2869 -59.1958 179.3526 63.4099 65.8202 -55.6314 -171.5741 -178.8078 59.7405 -56.2021 -104.3627 75.9207 14.6907 -165.0259 131.1334 -48.5832 167.2077 -13.0787 -70.9586 108.755 46.1124 -134.174 -104.3566 75.9262 14.6934 -165.0239 131.1384 -48.5789 167.1988 -13.087 -70.9643 108.75 46.1162 -134.1695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9409 LenP2D= 30504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.66D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00514 0.00596 0.00608 0.00673 0.00738 0.00816 0.00821 0.01191 0.01262 0.01915 0.02257 0.02262 0.02523 0.02644 0.03084 0.03521 0.03525 0.03715 0.03794 0.04063 0.04295 0.04449 0.04622 0.04659 0.04732 0.04745 0.04754 0.04870 0.05071 0.05127 0.05491 0.05537 0.05874 0.05893 0.06268 0.06358 0.07150 0.07165 0.07800 0.07867 0.08618 0.08679 0.08734 0.08746 0.08757 0.08787 0.08837 0.08847 0.08945 0.08969 0.09449 0.09609 0.10133 0.10190 0.12421 0.12485 0.12529 0.12601 0.12823 0.12895 0.14758 0.14966 0.16442 0.16484 0.17082 0.21518 0.21585 0.22665 0.23145 0.24994 0.25001 0.27903 0.28344 0.28661 0.28792 0.28814 0.28917 0.29620 0.29856 0.29903 0.30322 0.30749 0.30835 0.31225 0.31516 0.33043 0.33898 0.33948 0.33961 0.33963 0.33976 0.33990 0.33990 0.34004 0.34007 0.34011 0.34013 0.34015 0.34017 0.34019 0.34027 0.34050 0.34071 0.34082 0.34097 0.34167 0.34170 0.34313 0.34519 0.36176 0.54463 0.68637 0.79779 RFO step: Lambda=-8.52310866D-08. 1 2 3 0.00181372 0.00000175 0.00000000 0.00000110 0.00000014 0.00000014 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 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 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 2.68057 2.49646 2.49646 2.92603 2.92042 2.09574 2.09892 2.93132 2.09441 2.09685 2.92603 2.92042 2.09574 2.09892 2.93132 2.09441 2.09685 2.94816 2.09397 2.09447 2.92041 2.09661 2.09397 2.94816 2.09397 2.09447 2.92041 2.09661 2.09397 2.86660 2.08720 2.09523 2.87727 2.09974 2.09818 2.86660 2.08720 2.09523 2.87727 2.09974 2.09818 2.03346 2.03347 2.01722 1.90101 1.89148 1.89080 1.90188 1.85481 1.99419 1.88425 1.91627 1.89831 1.90921 1.85637 2.01722 1.90101 1.89147 1.89080 1.90188 1.85481 1.99419 1.88425 1.91627 1.89831 1.90921 1.85637 2.01089 1.91963 1.89357 1.89112 1.88329 1.85922 2.00258 1.90206 1.90596 1.92757 1.86907 1.85022 2.01089 1.91963 1.89357 1.89112 1.88329 1.85922 2.00258 1.90206 1.90596 1.92757 1.86907 1.85022 1.97186 1.89973 1.90283 1.87407 1.92978 1.88321 2.03591 1.90643 1.93152 1.89252 1.85916 1.82627 1.97186 1.89973 1.90283 1.87407 1.92978 1.88321 2.03591 1.90644 1.93152 1.89252 1.85916 1.82627 2.02144 2.14179 2.11976 2.02144 2.14180 2.11976 2.44647 2.98812 -0.13301 2.98818 -0.13299 -1.16582 3.00322 0.98639 2.98474 0.87060 -1.14624 0.97390 -1.14023 3.12612 1.02463 -1.11851 3.13739 -3.12049 1.01955 -1.00774 -1.10956 3.03048 1.00319 1.48874 -0.68265 -2.69643 -2.68810 1.42369 -0.59009 -0.66728 -2.83867 1.43074 -1.16581 3.00324 0.98641 2.98475 0.87061 -1.14622 0.97392 -1.14022 3.12613 1.02463 -1.11851 3.13738 -3.12049 1.01955 -1.00774 -1.10956 3.03048 1.00319 1.48874 -0.68266 -2.69644 -2.68811 1.42368 -0.59010 -0.66729 -2.83868 1.43073 -1.32960 2.87357 0.82340 0.82868 -1.25134 2.98167 2.83526 0.75523 -1.29494 -0.95127 -3.10414 1.17740 1.20658 -0.94629 -2.94793 -3.06958 1.06074 -0.94091 -1.32961 2.87356 0.82339 0.82867 -1.25135 2.98166 2.83524 0.75523 -1.29495 -0.95128 -3.10415 1.17738 1.20657 -0.94630 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0.00132 0.00148 0.00145 0.00125 0.00142 0.00139 0.00130 0.00150 0.00104 0.00112 0.00132 0.00086 0.00121 0.00140 0.00095 0.00074 0.00109 0.00054 0.00089 0.00037 0.00072 -0.00189 -0.00225 -0.00200 -0.00237 -0.00156 -0.00193 0.00081 0.00105 0.00062 0.00086 0.00043 0.00068 -0.00197 -0.00223 -0.00208 -0.00234 -0.00164 -0.00190 2.68085 2.49636 2.49635 2.92597 2.92035 2.09575 2.09891 2.93137 2.09439 2.09681 2.92597 2.92035 2.09575 2.09891 2.93137 2.09439 2.09681 2.94793 2.09395 2.09448 2.92049 2.09656 2.09394 2.94793 2.09395 2.09448 2.92049 2.09656 2.09394 2.86675 2.08723 2.09521 2.87734 2.09973 2.09809 2.86675 2.08723 2.09521 2.87734 2.09973 2.09809 2.03369 2.03368 2.01728 1.90106 1.89139 1.89072 1.90202 1.85471 1.99396 1.88425 1.91631 1.89846 1.90929 1.85635 2.01728 1.90106 1.89139 1.89072 1.90202 1.85472 1.99396 1.88425 1.91631 1.89845 1.90929 1.85635 2.01113 1.91962 1.89346 1.89100 1.88325 1.85924 2.00235 1.90204 1.90611 1.92760 1.86916 1.85023 2.01113 1.91962 1.89346 1.89100 1.88326 1.85923 2.00235 1.90204 1.90611 1.92760 1.86916 1.85023 1.97193 1.89959 1.90313 1.87397 1.92968 1.88316 2.03574 1.90650 1.93137 1.89244 1.85916 1.82669 1.97194 1.89959 1.90313 1.87397 1.92967 1.88316 2.03574 1.90650 1.93136 1.89244 1.85916 1.82669 2.02144 2.14187 2.11970 2.02144 2.14186 2.11970 2.44583 2.98822 -0.13326 2.98812 -0.13330 -1.16658 3.00244 0.98560 2.98400 0.86983 -1.14700 0.97330 -1.14087 3.12549 1.02379 -1.11937 3.13658 -3.12129 1.01874 -1.00850 -1.11044 3.02959 1.00235 1.48954 -0.68171 -2.69558 -2.68736 1.42458 -0.58929 -0.66644 -2.83768 1.43164 -1.16658 3.00244 0.98561 2.98401 0.86984 -1.14699 0.97331 -1.14086 3.12549 1.02379 -1.11936 3.13659 -3.12129 1.01874 -1.00849 -1.11044 3.02960 1.00236 1.48953 -0.68171 -2.69558 -2.68737 1.42457 -0.58929 -0.66644 -2.83769 1.43163 -1.32836 2.87498 0.82477 0.82998 -1.24987 2.98311 2.83649 0.75665 -1.29356 -0.94996 -3.10264 1.17844 1.20771 -0.94497 -2.94707 -3.06837 1.06214 -0.93997 -1.32836 2.87498 0.82477 0.82998 -1.24987 2.98311 2.83650 0.75665 -1.29356 -0.94998 -3.10266 1.17843 1.20770 -0.94498 -2.94708 -3.06839 1.06212 -0.93998 -1.80095 1.32082 0.29365 -2.86777 2.34386 -0.81757 2.80563 -0.31475 -1.31765 1.84516 0.63984 -2.48054 -1.80091 1.32079 0.29369 -2.86779 2.34389 -0.81760 2.80559 -0.31472 -1.31768 1.84519 0.63980 -2.48050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000013 0.007578 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263461e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 15 16 4 7 17 18 8 19 20 6 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 15 35 36 16 37 38 16 39 40 1.4185 1.3211 1.3211 1.5484 1.5454 1.109 1.1107 1.5512 1.1083 1.1096 1.5484 1.5454 1.109 1.1107 1.5512 1.1083 1.1096 1.5601 1.1081 1.1083 1.5454 1.1095 1.1081 1.5601 1.1081 1.1083 1.5454 1.1095 1.1081 1.5169 1.1045 1.1087 1.5226 1.1111 1.1103 1.5169 1.1045 1.1087 1.5226 1.1111 1.1103 -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 = -0.0001|-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 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 2 1 4 4 4 7 7 17 3 3 3 8 8 19 6 6 6 9 9 21 5 5 5 10 10 23 3 3 3 11 11 25 4 4 4 12 12 27 5 5 5 13 13 29 6 6 6 14 14 31 7 7 7 15 15 33 8 8 8 15 15 35 9 9 9 16 16 37 10 10 10 16 16 39 1 1 11 2 2 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 15 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 11 12 12 13 14 14 116.5085 116.509 115.5782 108.9199 108.3736 108.3351 108.97 106.2727 114.2588 107.9596 109.7942 108.7654 109.3899 106.3622 115.5783 108.9199 108.3735 108.3351 108.9699 106.2727 114.2589 107.9595 109.7942 108.7654 109.3898 106.3622 115.2154 109.9864 108.4935 108.3532 107.9045 106.5256 114.7396 108.9798 109.2036 110.4418 107.0899 106.0095 115.2154 109.9865 108.4935 108.3532 107.9044 106.5256 114.7396 108.9798 109.2036 110.4418 107.0899 106.0095 112.9794 108.8463 109.024 107.3761 110.5682 107.9002 116.6492 109.2306 110.6679 108.4337 106.5222 104.6378 112.979 108.8464 109.024 107.3761 110.5684 107.9003 116.6492 109.2307 110.668 108.4336 106.5221 104.6378 115.82 122.7158 121.4536 115.82 122.716 121.4534 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 2 2 1 1 7 7 7 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 33 33 34 34 8 8 35 35 36 36 9 9 37 37 38 38 10 10 39 39 40 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 2 15 15 16 16 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 11 12 13 14 8 19 20 8 19 20 8 19 20 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 10 23 24 10 23 24 10 23 24 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 16 39 40 16 39 40 16 39 40 1 12 1 12 1 12 1 11 1 11 1 11 2 14 2 14 2 14 2 13 2 13 2 140.1727 171.2069 -7.6212 171.2101 -7.6199 -66.7968 172.072 56.516 171.0127 49.8815 -65.6745 55.8005 -65.3306 179.1133 58.7071 -64.086 179.759 -178.7912 58.4157 -57.7392 -63.5732 173.6337 57.4788 85.2986 -39.1132 -154.494 -154.017 81.5712 -33.8096 -38.2322 -162.644 81.9752 -66.7959 172.073 56.5169 171.0136 49.8824 -65.6737 55.8014 -65.3297 179.1142 58.7071 -64.0861 179.7589 -178.7911 58.4157 -57.7393 -63.5731 173.6337 57.4787 85.2983 -39.1136 -154.4944 -154.0174 81.5707 -33.8101 -38.2326 -162.6445 81.9747 -76.1803 164.6433 47.1771 47.4796 -71.6968 170.8371 162.4482 43.2718 -74.1944 -54.5038 -177.8541 67.4599 69.1322 -54.2182 -168.9041 -175.8739 60.7757 -53.9102 -76.181 164.6428 47.1765 47.479 -71.6972 170.8366 162.4475 43.2713 -74.1949 -54.5046 -177.8549 67.4591 69.1314 -54.2189 -168.9049 -175.8746 60.775 -53.9109 -103.2291 75.6151 16.7939 -164.362 134.2717 -46.8841 160.8587 -17.9047 -75.3811 105.8555 36.7495 -142.0139 -103.2307 75.6153 16.7921 -164.3619 134.2701 -46.8838 160.8613 -17.904 -75.3785 105.8562 36.752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:13.3,14.3,15.2,16.2/rA:40N2N2CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.387739 0.000000 4.355983 5.199642 0.000000 4.245447 4.695351 1.528213 0.000000 5.199642 4.356047 8.891501 8.412196 0.000000 4.695264 4.245426 8.411991 8.193812 1.528174 0.000000 3.353837 4.457156 1.527029 2.576787 7.980620 7.309193 0.000000 3.758257 4.032949 2.560660 1.528288 8.120646 8.013717 3.179772 0.000000 4.457114 3.353813 7.980667 7.309403 1.527142 2.576797 7.257604 6.915660 0.000000 4.032799 3.758183 8.120321 8.013583 2.560509 1.528128 6.915365 7.648362 3.179631 0.000000 2.416554 3.624716 2.553121 3.138982 7.519604 6.875126 1.523032 2.971464 6.771024 6.213664 0.000000 2.433826 2.531413 3.348040 2.555264 6.726829 6.632324 3.280622 1.522857 5.549126 6.203378 2.625908 0.000000 3.624641 2.416552 7.519656 6.875356 2.553156 3.138887 6.771026 6.213966 1.523023 2.971262 6.002518 4.742310 0.000000 2.531365 2.433903 6.726645 6.632327 3.348078 2.555237 5.548969 6.203483 3.280659 1.522781 4.742113 4.768362 2.625858 0.000000 1.294850 2.200636 3.239534 3.116251 6.333236 5.911964 2.490993 2.574464 5.431630 5.324774 1.506823 1.511598 4.615333 3.826210 0.000000 2.200560 1.294898 6.333188 5.912080 3.239589 3.116187 5.431579 5.324974 2.491015 2.574306 4.615274 3.826307 1.506819 1.511571 3.333593 0.000000 5.182658 6.010204 1.097218 2.141316 9.396420 8.884731 2.139290 3.481418 8.543166 8.728043 3.476083 4.300666 8.243305 7.413328 4.177432 7.079848 0.000000 4.925737 5.823504 1.097181 2.158536 9.739139 9.243453 2.157185 2.787764 8.806300 8.817826 2.808022 3.778752 8.206337 7.370548 3.719977 6.995064 1.754726 0.000000 5.322077 5.686304 2.129881 1.097486 9.331360 9.189141 3.485368 2.137908 8.171896 9.066359 4.138701 3.438978 7.783561 7.699797 4.178397 6.913269 2.388664 2.465748 0.000000 4.080489 4.367634 2.168632 1.096343 7.684009 7.521629 2.832609 2.173371 6.598074 7.522641 3.506869 2.680224 6.362547 6.245725 3.191949 5.489221 2.492616 3.070875 1.756847 0.000000 6.010140 5.182636 9.396319 8.884825 1.097247 2.141335 8.543022 8.728277 2.139326 3.481312 8.243176 7.413416 3.476092 4.300691 7.079815 4.177438 9.801258 10.308776 9.751873 8.061830 0.000000 5.823608 4.925908 9.739250 9.243768 1.097267 2.158641 8.806368 8.818245 2.157335 2.787803 8.206396 7.370842 2.808130 3.778907 6.995222 3.720138 10.308982 10.532744 10.170879 8.574099 1.754856 0.000000 5.686229 5.322045 9.331140 9.189124 2.129700 1.097458 8.171683 9.066477 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9.516116 9.715281 8.228627 3.998351 4.106083 0.000000 4.543626 4.528350 3.445869 2.141024 8.457269 8.536325 4.232261 1.097552 7.134398 8.250979 4.052444 2.126907 6.463951 6.858556 3.480241 5.799388 4.226481 3.624952 2.300493 2.618953 9.023167 9.123109 9.612611 8.088014 4.557463 5.212060 1.752852 0.000000 4.151480 3.161464 7.231836 6.551778 2.157798 2.839852 6.578414 6.342920 1.097047 3.590511 6.291722 5.087213 2.167125 3.436688 4.999287 2.613509 7.704995 8.125830 7.385990 5.751279 2.461538 3.062179 3.784367 2.655487 5.818101 7.434758 7.220928 6.579765 0.000000 5.351646 4.128363 8.690199 7.869754 2.134339 3.490712 8.099897 7.424701 1.096963 4.157827 7.626344 6.118949 2.139003 4.322731 6.222461 3.399808 9.246334 9.511605 8.647491 7.135948 2.410925 2.452135 4.254552 3.801594 7.434626 8.995947 8.266488 7.492022 1.760568 0.000000 4.616077 4.152140 8.873186 8.676238 2.680229 2.169302 7.716635 8.148500 3.304572 1.096309 6.871986 6.651412 2.893953 2.168180 5.895606 2.895418 9.553341 9.515821 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AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:13.3,14.3,15.2,16.2/rA:40N2N2CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.418496 0.000000 4.396834 5.313624 0.000000 4.269072 4.813153 1.548386 0.000000 5.313672 4.396849 9.525084 9.130669 0.000000 4.813219 4.269099 9.130723 8.954913 1.548387 0.000000 3.399465 4.548412 1.545419 2.617643 8.501726 7.951729 0.000000 3.824579 4.260280 2.603330 1.551190 8.641545 8.443272 3.244833 0.000000 4.548444 3.399471 8.501684 7.951642 1.545419 2.617646 7.640701 7.520853 0.000000 4.260311 3.824586 8.641575 8.443254 2.603331 1.551190 7.520908 7.711971 3.244828 0.000000 2.406655 3.706670 2.622311 3.190778 7.670566 7.002840 1.560100 3.037196 6.939059 6.344700 0.000000 2.497548 2.782294 3.416163 2.607862 7.139882 6.934836 3.369329 1.545412 6.077182 6.188440 2.651374 0.000000 3.706677 2.406654 7.670500 7.002735 2.622311 3.190782 6.939029 6.344625 1.560099 3.037190 6.073418 4.863384 0.000000 2.782308 2.497550 7.139898 6.934819 3.416160 2.607862 6.077213 6.188451 3.369320 1.545412 4.863439 4.679294 2.651371 0.000000 1.321069 2.330266 3.297336 3.144875 6.565390 6.105662 2.565706 2.611007 5.696933 5.431321 1.516941 1.522585 4.697560 3.899149 0.000000 2.330273 1.321070 6.565357 6.105601 3.297336 3.144882 5.696921 5.431294 2.565698 2.611006 4.697576 3.899129 1.516940 1.522585 3.419080 0.000000 5.228088 6.099165 1.109020 2.177387 10.179009 9.827930 2.167150 3.536960 9.121808 9.467112 3.552396 4.392841 8.414644 8.001558 4.250657 7.372781 0.000000 4.983731 5.982106 1.110701 2.171486 10.247811 9.763419 2.176683 2.804580 9.285086 9.133937 2.895939 3.815169 8.350853 7.611859 3.776775 7.175281 1.775922 0.000000 5.356540 5.811790 2.164292 1.108313 10.107122 10.001847 3.536382 2.177307 8.868152 9.488965 4.224101 3.499237 7.902906 7.983385 4.223603 7.100080 2.418265 2.512691 0.000000 4.024555 4.362263 2.189146 1.109604 8.509528 8.462460 2.853504 2.186384 7.255201 8.116255 3.497917 2.709905 6.437913 6.670920 3.160119 5.680192 2.550246 3.094199 1.775517 0.000000 6.099221 5.228104 10.179017 9.827882 1.109020 2.177387 9.121860 9.467088 2.167150 3.536962 8.414721 8.001551 3.552396 4.392836 7.372823 4.250653 10.750023 10.961304 10.795556 9.132829 0.000000 5.982142 4.983740 10.247794 9.763345 1.110701 2.171486 9.285114 9.133885 2.176682 2.804587 8.350907 7.611821 2.895938 3.815175 7.175298 3.776778 10.961278 10.919364 10.714600 9.185415 1.775922 0.000000 5.811863 5.356568 10.107199 10.001862 2.164292 1.108313 8.868264 9.488993 3.536385 2.177306 7.903031 7.983405 4.224100 3.499239 7.100150 4.223609 10.795631 10.714700 11.060760 9.526838 2.418269 2.512682 0.000000 4.362359 4.024603 8.509621 8.462503 2.189147 1.109604 7.255323 8.116317 2.853516 2.186383 6.438050 6.670979 3.497934 2.709906 5.680289 3.160136 9.132916 9.185528 9.526868 7.943543 2.550242 3.094199 1.775517 0.000000 3.199316 4.193702 2.187874 2.913024 7.922744 7.473272 1.108084 3.699065 7.015230 7.245227 2.179546 3.582945 6.489708 5.875616 2.706887 5.356144 2.492178 3.095810 3.849968 2.709139 8.448747 8.776513 8.400956 6.708535 0.000000 4.183223 5.439881 2.168726 3.545866 9.164215 8.482221 1.108344 4.218155 8.421109 8.076392 2.173825 4.403394 7.805316 6.694802 3.476595 6.498439 2.464879 2.473814 4.323733 3.854263 9.739660 9.985202 9.321723 7.715974 1.776217 0.000000 4.258770 4.907543 2.699728 2.180960 9.262776 8.914100 3.348859 1.109476 8.257451 8.051891 2.981740 2.194744 7.032653 6.516450 2.960964 5.987744 3.708389 2.453739 2.650585 3.081034 10.130395 9.728828 9.913865 8.595167 4.082463 4.131556 0.000000 4.615098 4.772440 3.502300 2.182837 9.040076 8.990979 4.310731 1.108080 7.837501 8.242033 4.124997 2.150027 6.590665 6.763938 3.517334 5.882044 4.296814 3.652751 2.352514 2.664881 9.883430 9.445156 10.057734 8.757838 4.684358 5.286722 1.771129 0.000000 4.193744 3.199326 7.922718 7.473206 2.187875 2.913030 7.015241 7.245195 1.108084 3.699058 6.489748 5.875611 2.179545 3.582928 5.356174 2.706873 8.448709 8.776500 8.400865 6.708435 2.492180 3.095811 3.849978 2.709154 6.283515 7.753631 8.017286 7.651102 0.000000 5.439903 4.183223 9.164144 8.482101 2.168726 3.545868 8.421086 8.076306 1.108344 4.218152 7.805327 6.694752 2.173823 4.403387 6.498437 3.476587 9.739574 9.985142 9.321570 7.715824 2.464879 2.473813 4.323734 3.854273 7.753600 9.253073 8.889097 8.271347 1.776217 0.000000 4.907550 4.258763 9.262767 8.914041 2.699732 2.180960 8.257473 8.051848 3.348853 1.109476 7.032695 6.516400 2.981727 2.194745 5.987738 2.960958 10.130380 9.728838 9.913794 8.595068 3.708395 2.453750 2.650581 3.081034 8.017289 8.889149 8.405345 8.454513 4.082456 4.131553 0.000000 4.772474 4.615107 9.040136 8.990989 3.502302 2.182836 7.837582 8.242057 4.310727 1.108080 6.590760 6.763939 4.124990 2.150027 5.882082 3.517334 9.883487 9.445242 10.057739 8.757801 4.296817 3.652758 2.352515 2.664876 7.651156 8.271462 8.454581 8.843306 4.684352 5.286720 1.771130 0.000000 2.447880 3.864849 3.535260 4.247413 7.353674 6.504878 2.183362 4.115734 6.819995 5.885487 1.104497 3.522987 6.099605 4.513108 2.126440 4.639407 4.329741 3.788827 5.287031 4.446276 8.056116 8.073616 7.312999 5.874483 2.577220 2.386721 4.029121 5.187003 6.349527 7.775678 6.686240 5.993742 0.000000 3.220992 4.442896 2.777959 3.359452 8.450293 7.740197 2.188813 2.941279 7.750781 6.908395 1.108745 2.866489 6.745310 5.419565 2.170761 5.363525 3.796154 2.614751 4.249441 3.963819 9.262453 9.043454 8.615483 7.264853 3.088086 2.593566 2.485326 3.983424 7.401845 8.612889 7.515590 7.072615 1.789419 0.000000 2.907332 3.025023 4.334231 3.549070 7.120932 6.892597 4.265676 2.180387 6.158365 5.946211 3.261274 1.111134 4.777789 4.482988 2.150070 3.853189 5.366347 4.535427 4.320099 3.765461 8.074880 7.446597 7.907950 6.789809 4.580737 5.219695 2.488144 2.478250 6.150675 6.776147 6.129487 6.480241 4.003464 3.226188 0.000000 2.643283 2.398939 3.978489 2.937980 6.624841 6.647513 3.948117 2.198257 5.407791 6.068225 3.448957 1.110309 4.241879 4.650666 2.124284 3.557146 4.800104 4.576401 3.746753 2.631817 7.438616 7.096904 7.737241 6.414973 3.865904 5.037437 3.111954 2.454710 5.201946 5.898711 6.333703 6.796614 4.229442 3.872993 1.758106 0.000000 3.864844 2.447873 7.353571 6.504738 3.535259 4.247418 6.819932 5.885382 2.183362 4.115728 6.099575 4.513036 1.104497 3.522984 4.639372 2.126440 8.056001 8.073522 7.312835 5.874317 4.329741 3.788822 5.287031 4.446298 6.349460 7.775631 6.686164 5.993617 2.577222 2.386718 4.029106 5.186996 6.312114 6.760134 4.500553 3.703670 0.000000 4.442891 3.220986 8.450219 7.740081 2.777955 3.359446 7.750745 6.908303 2.188813 2.941267 6.745302 5.419489 1.108745 2.866488 5.363493 2.170764 9.262370 9.043392 8.615347 7.264707 3.796151 2.614746 4.249426 3.963826 7.401801 8.612874 7.515534 7.072499 3.088085 2.593569 2.485307 3.983411 6.760158 7.296014 5.114427 4.877925 1.789419 0.000000 3.024990 2.907317 7.120921 6.892562 4.334235 3.549071 6.158359 5.946203 4.265673 2.180388 4.777800 4.482958 3.261276 1.111135 3.853164 2.150069 8.074862 7.446607 7.907918 6.789735 5.366348 4.535443 4.320099 3.765460 6.150646 6.776157 6.129517 6.480227 4.580722 5.219696 2.488151 2.478245 4.500574 5.114465 4.054136 4.635132 4.003465 3.226196 0.000000 2.398986 2.643297 6.624910 6.647551 3.978477 2.937975 5.407867 6.068293 3.948100 2.198258 4.241984 4.650718 3.448952 1.110309 3.557214 2.124283 7.438673 7.096999 7.737278 6.414961 4.800086 4.576399 3.746754 2.631808 5.201987 5.898805 6.333812 6.796670 3.865876 5.037420 3.111956 2.454716 3.703789 4.878055 4.635210 4.757042 4.229439 3.872991 1.758106 0.000000 1.2747224 0.2053253 0.1954322 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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9287 LenP2D= 29940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.00D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -656.032868723078 -656.140639497633 -0.107770774555 -656.408274295767 -0.267634798134 -656.401853571523 0.006420724244 -656.421064463793 -0.019210892269 -656.421456475102 -0.000392011310 -656.421476228857 -0.000019753755 -656.421489727308 -0.000013498451 -656.421490065812 -0.000000338504 -656.421490099722 -0.000000033911 -656.421490152169 -0.000000052446 -656.421490180675 -0.000000028506 -656.421490180865 -0.000000000190 -656.421490180886 -0.000000000022 -656.421490180919 -0.000000000032 -656.421490181 15 6.541164229587e+02 -3.784022769976e+03 1.344196912950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.12276267e-05 9.68884100e-05 -1.44652968e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014050133 0.028596186 -0.000072633 -0.014091861 -0.028563266 -0.000071271 0.000120305 0.000955047 -0.008922177 0.010632972 -0.000685303 0.002212264 -0.000114289 -0.001040804 -0.008902111 -0.010588127 0.000661045 0.002088298 0.012798752 0.003846905 -0.004311719 0.001212268 -0.003268905 0.000475592 -0.012822884 -0.003756678 -0.004339732 -0.001272611 0.003367843 0.000567540 -0.018450515 0.001079987 0.004534870 0.013908158 -0.002607783 -0.002398820 0.018427841 -0.001110084 0.004549345 -0.013844984 0.002621650 -0.002563560 0.024759560 -0.006606827 0.005025329 -0.024714065 0.006569278 0.005030457 0.004148887 0.002251344 -0.006866940 0.005109815 0.000341855 0.005838201 0.005261528 -0.004234162 -0.004064303 -0.006749981 -0.001235416 -0.004471817 -0.004149829 -0.002241964 -0.006847407 -0.005068764 -0.000330567 0.005799652 -0.005268268 0.004259969 -0.004065710 0.006689016 0.001224269 -0.004409543 -0.005984431 0.000424469 -0.003066249 0.001717050 0.007242458 -0.001423026 0.006780025 0.003135800 0.004293931 0.000262871 -0.007059511 0.002073267 0.005990920 -0.000421030 -0.003054594 -0.001741137 -0.007285005 -0.001415609 -0.006759928 -0.003118767 0.004269570 -0.000262136 0.007006636 0.002080230 -0.004394265 0.003710288 0.002243103 0.008449947 -0.001491271 0.002998336 -0.006402660 -0.004580384 0.004071017 -0.007193434 -0.001707607 0.001831246 0.004394660 -0.003700261 0.002245819 -0.008419210 0.001494138 0.002977761 0.006428026 0.004612495 0.004153665 0.007150642 0.001643933 0.001907727 0.028596186 0.007546643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.443624609519 -656.443660372848 -0.000035763328 -656.443660302856 0.000000069991 -656.443660483678 -0.000000180822 -656.443660508158 -0.000000024480 -656.443660513690 -0.000000005532 -656.443660513746 -0.000000000055 -656.443660513761 -0.000000000015 -656.443660514 8 6.528967745911e+02 -3.731662917785e+03 1.318671339832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 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 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 -14.000794 -14.000758 -9.930595 -9.930594 -9.889624 -9.889621 -9.889552 -9.889547 -9.889249 -9.889247 -9.888388 -9.888387 -9.886328 -9.886328 -9.885272 -9.885272 -0.892029 -0.778908 -0.734313 -0.718407 -0.684412 -0.684334 -0.667188 -0.636503 -0.585987 -0.585057 -0.561802 -0.538473 -0.498253 -0.497804 -0.486764 -0.440613 -0.435950 -0.409177 -0.405071 -0.394735 -0.388873 -0.380856 -0.375531 -0.373675 -0.371427 -0.352394 -0.351907 -0.348322 -0.334421 -0.320008 -0.314818 -0.307213 -0.306990 -0.294349 -0.286138 -0.276471 -0.274370 -0.272523 -0.270141 -0.268476 -0.262910 -0.262546 -0.260269 -0.196731 -0.167746 -0.047225 -0.001094 0.093101 0.094506 0.100386 0.101723 0.109687 0.113111 0.114228 0.116210 0.128130 0.128985 0.132872 0.133429 0.142587 0.145236 0.152960 0.157388 0.158483 0.163365 0.175005 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57.392296 57.394437 57.372882 57.374470 80.087601 80.045067 6.528967745911D+02 PT3502.200S 2017-07-14T23:43:21.000+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 38 39 40 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.034687 -0.034741 -0.409002 -0.373460 -0.409006 -0.373408 -0.393566 -0.404566 -0.393604 -0.404517 -0.510159 -0.479497 -0.510185 -0.479445 0.068130 0.068189 0.204800 0.198003 0.190624 0.199406 0.204782 0.197978 0.190646 0.199356 0.216479 0.208065 0.191457 0.202994 0.216476 0.208100 0.191436 0.202972 0.229279 0.207526 0.246615 0.241563 0.229277 0.207519 0.246690 0.241484 0.00000 -9.88962 -9.88955 -9.88955 -9.88925 -9.88925 -9.88839 -9.88839 -9.88633 -9.88633 -9.88527 -9.88527 -0.89203 -0.77891 -0.73431 -0.71841 -0.68441 -0.68433 -0.66719 -0.63650 -0.58599 -0.58506 -0.56180 -0.53847 -0.49825 -0.49780 -0.48676 -0.44061 -0.43595 -0.40918 -0.40507 -0.39473 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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 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 -14.00079 -14.00076 -9.93060 -9.93059 -9.88962 -9.88962 -9.88955 -9.88955 -9.88925 -9.88925 -9.88839 -9.88839 -9.88633 -9.88633 -9.88527 -9.88527 -0.89203 -0.77891 -0.73431 -0.71841 -0.68441 -0.68433 -0.66719 -0.63650 -0.58599 -0.58506 -0.56180 -0.53847 -0.49825 -0.49780 -0.48676 -0.44061 -0.43595 -0.40918 -0.40507 -0.39473 -0.38887 -0.38086 -0.37553 -0.37368 -0.37143 -0.35239 -0.35191 -0.34832 -0.33442 -0.32001 -0.31482 -0.30721 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5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15990 0.83011 0.89606 0.79378 0.94367 1.00935 0.91479 0.05994 0.19332 0.30939 1.15990 0.83011 0.89606 0.79378 0.94367 1.00933 0.91481 0.05995 0.19331 0.30940 1.17432 0.81426 0.72543 0.61798 0.87667 0.85842 0.91256 0.15787 0.06975 0.18598 1.17431 0.81426 0.72406 0.63142 0.90908 0.87268 0.86992 0.12723 0.12098 0.11872 1.17432 0.81426 0.72543 0.61798 0.87667 0.85842 0.91255 0.15787 0.06976 0.18597 1.17431 0.81426 0.72406 0.63142 0.90908 0.87268 0.86992 0.12723 0.12099 0.11872 1.17433 0.81424 0.72607 0.62778 0.87312 0.90120 0.87109 0.09542 0.14340 0.15835 1.17430 0.81424 0.72279 0.63196 0.85847 0.91828 0.87584 0.08934 0.17463 0.11799 1.17433 0.81424 0.72607 0.62778 0.87312 0.90120 0.87109 0.09541 0.14340 0.15835 1.17430 0.81424 0.72279 0.63196 0.85846 0.91828 0.87584 0.08934 0.17463 0.11800 1.17427 0.81416 0.72381 0.67114 0.89984 0.89049 0.88470 0.11875 0.16908 0.14770 1.17425 0.81418 0.72509 0.63641 0.88216 0.88460 0.91329 0.09595 0.16706 0.20953 1.17427 0.81416 0.72381 0.67114 0.89985 0.89049 0.88470 0.11875 0.16908 0.14770 1.17425 0.81418 0.72509 0.63641 0.88215 0.88461 0.91328 0.09595 0.16707 0.20952 1.17453 0.81402 0.77500 0.37597 0.86108 0.88891 0.75853 -0.02354 0.04766 0.17187 1.17453 0.81402 0.77500 0.37597 0.86108 0.88890 0.75854 -0.02353 0.04767 0.17187 0.51472 0.28364 0.51364 0.29905 0.51534 0.29818 0.51241 0.29005 0.51472 0.28364 0.51364 0.29905 0.51534 0.29818 0.51241 0.29005 0.51288 0.27220 0.51478 0.28455 0.51390 0.29806 0.51458 0.28631 0.51288 0.27220 0.51478 0.28455 0.51390 0.29806 0.51458 0.28631 0.51124 0.26356 0.51147 0.29628 0.50841 0.26617 0.50369 0.24534 0.51124 0.26356 0.51147 0.29627 0.50841 0.26617 0.50369 0.24534 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.110320 -0.110322 -0.393240 -0.362658 -0.393240 -0.362659 -0.384993 -0.377843 -0.384993 -0.377841 -0.493936 -0.502523 -0.493937 -0.502519 0.155958 0.155957 0.201642 0.187307 0.186488 0.197541 0.201643 0.187307 0.186488 0.197541 0.214915 0.200666 0.188040 0.199105 0.214915 0.200666 0.188040 0.199105 0.225192 0.192259 0.225424 0.250974 0.225192 0.192260 0.225425 0.250972 0.00000 -1.41436736e-05 -4.81312091e-05 4.63819516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 1.1789 1.1789 -87.9658 -98.3996 -98.1569 0.4642 0.0000 0.0000 6.8750 -3.5588 -3.3161 0.4642 0.0000 0.0000 0.0003 -0.0090 36.5201 0.0002 -0.0023 11.2773 0.0000 -0.0028 12.6975 -1.5530 -6538.0882 -855.7259 -521.8709 29.1693 0.0045 26.6781 -0.0102 0.0059 -0.0125 -1221.9852 -1175.0194 -236.3877 -0.0032 0.0010 11.3285 0 -656.4436605 8.331E-9 2.704E-5 5.1113676,-2.6458933,-2.4654743,0.3451095,-0.0000093,-0.0000078 C01 [X(C14H24N2)] -0.0000141 -0.0000481 0.4638195 @ 0.000114091 0.000035515 0.000011733 -0.000115321 -0.000035898 0.000014924 -0.000013431 -0.000000932 0.000004546 -0.000000251 -0.000007123 -0.000020138 0.000013248 0.000001154 0.000004536 0.000000397 0.000006980 -0.000019904 -0.000043007 -0.000009372 0.000054202 0.000020342 0.000000134 0.000023747 0.000042494 0.000008596 0.000053987 -0.000020400 -0.000000035 0.000023242 0.000085615 -0.000000956 -0.000069674 -0.000037800 -0.000049036 0.000015960 -0.000085571 0.000001738 -0.000072212 0.000038528 0.000049184 0.000016015 -0.000054088 0.000023579 -0.000013462 0.000055380 -0.000024461 -0.000010465 0.000000423 0.000003211 -0.000000094 0.000005577 -0.000009000 -0.000003386 -0.000004493 -0.000000234 -0.000010208 0.000003714 0.000000562 0.000003123 -0.000000412 -0.000003212 -0.000000068 -0.000005600 0.000008942 -0.000003369 0.000004560 0.000000249 -0.000010330 -0.000003717 -0.000000576 0.000002960 0.000001484 0.000005750 0.000000792 0.000012457 -0.000002043 0.000005076 -0.000006880 -0.000007767 -0.000007909 0.000003044 0.000004690 0.000001105 -0.000001633 -0.000005812 0.000000849 -0.000012737 0.000002164 0.000004781 0.000007014 0.000007837 -0.000007857 -0.000003096 -0.000004681 0.000001111 -0.000010123 0.000000308 -0.000002883 -0.000018604 0.000005355 0.000011139 0.000007279 0.000019681 -0.000000228 0.000024517 0.000014279 -0.000004929 0.000010048 -0.000000240 -0.000002795 0.000019035 -0.000004907 0.000011156 -0.000007398 -0.000019611 -0.000000435 -0.000024688 -0.000014013 -0.000004642 196.16319999999996 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:13.3,14.3,15.2,16.2/rA:40N2N2CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000141081 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:13.3,14.3,15.2,16.2/rA:40N2N2CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18995.inp" -scrdir="/scratch/" chk=000141081-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 000141081 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000112 0.000028 0.016703 0.005951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.102363e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.6511347033 208 480 208 61 61 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 40 40 40 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 0 196.16319999999996 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:13.3,14.3,15.2,16.2/rA:40N2N2CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.418496 0.000000 4.396834 5.313625 0.000000 4.269072 4.813152 1.548386 0.000000 5.313672 4.396848 9.525084 9.130669 0.000000 4.813219 4.269100 9.130724 8.954913 1.548387 0.000000 3.399464 4.548412 1.545419 2.617642 8.501725 7.951729 0.000000 3.824579 4.260281 2.603329 1.551189 8.641546 8.443273 3.244832 0.000000 4.548444 3.399471 8.501685 7.951642 1.545419 2.617646 7.640702 7.520854 0.000000 4.260312 3.824586 8.641576 8.443254 2.603332 1.551191 7.520909 7.711972 3.244829 0.000000 2.406655 3.706670 2.622312 3.190778 7.670566 7.002840 1.560100 3.037196 6.939059 6.344700 0.000000 2.497548 2.782295 3.416163 2.607862 7.139882 6.934836 3.369329 1.545413 6.077183 6.188440 2.651374 0.000000 3.706677 2.406654 7.670500 7.002735 2.622311 3.190782 6.939029 6.344626 1.560099 3.037190 6.073418 4.863384 0.000000 2.782309 2.497550 7.139899 6.934819 3.416161 2.607863 6.077212 6.188451 3.369321 1.545413 4.863438 4.679294 2.651372 0.000000 1.321069 2.330267 3.297336 3.144875 6.565390 6.105662 2.565705 2.611007 5.696934 5.431322 1.516940 1.522586 4.697561 3.899149 0.000000 2.330273 1.321069 6.565357 6.105600 3.297336 3.144883 5.696920 5.431294 2.565699 2.611007 4.697576 3.899129 1.516940 1.522585 3.419080 0.000000 5.228088 6.099166 1.109020 2.177387 10.179009 9.827931 2.167150 3.536960 9.121809 9.467112 3.552397 4.392841 8.414645 8.001559 4.250657 7.372781 0.000000 4.983731 5.982106 1.110701 2.171487 10.247812 9.763420 2.176683 2.804580 9.285087 9.133938 2.895940 3.815169 8.350853 7.611859 3.776775 7.175281 1.775922 0.000000 5.356539 5.811790 2.164292 1.108314 10.107121 10.001847 3.536382 2.177306 8.868152 9.488965 4.224101 3.499237 7.902906 7.983385 4.223603 7.100079 2.418266 2.512691 0.000000 4.024555 4.362264 2.189145 1.109603 8.509528 8.462461 2.853503 2.186383 7.255202 8.116256 3.497917 2.709905 6.437913 6.670920 3.160119 5.680192 2.550246 3.094199 1.775516 0.000000 6.099221 5.228104 10.179018 9.827882 1.109020 2.177387 9.121860 9.467088 2.167150 3.536962 8.414721 8.001551 3.552396 4.392836 7.372824 4.250654 10.750024 10.961304 10.795556 9.132830 0.000000 5.982142 4.983740 10.247794 9.763344 1.110701 2.171485 9.285113 9.133885 2.176681 2.804587 8.350906 7.611821 2.895937 3.815175 7.175298 3.776778 10.961278 10.919364 10.714600 9.185415 1.775922 0.000000 5.811863 5.356567 10.107199 10.001861 2.164292 1.108312 8.868264 9.488993 3.536384 2.177306 7.903031 7.983405 4.224099 3.499239 7.100150 4.223609 10.795630 10.714700 11.060760 9.526838 2.418269 2.512682 0.000000 4.362359 4.024603 8.509621 8.462503 2.189147 1.109603 7.255322 8.116317 2.853517 2.186383 6.438049 6.670979 3.497933 2.709906 5.680289 3.160136 9.132916 9.185528 9.526867 7.943543 2.550242 3.094199 1.775517 0.000000 3.199317 4.193702 2.187874 2.913024 7.922744 7.473273 1.108083 3.699066 7.015231 7.245228 2.179547 3.582945 6.489709 5.875617 2.706887 5.356145 2.492178 3.095811 3.849968 2.709139 8.448747 8.776513 8.400956 6.708535 0.000000 4.183223 5.439881 2.168727 3.545866 9.164215 8.482220 1.108345 4.218155 8.421109 8.076392 2.173825 4.403394 7.805316 6.694801 3.476594 6.498439 2.464879 2.473815 4.323733 3.854263 9.739659 9.985201 9.321722 7.715973 1.776216 0.000000 4.258770 4.907543 2.699727 2.180960 9.262776 8.914100 3.348858 1.109476 8.257451 8.051891 2.981740 2.194744 7.032653 6.516450 2.960964 5.987744 3.708388 2.453739 2.650585 3.081034 10.130395 9.728827 9.913865 8.595166 4.082464 4.131556 0.000000 4.615098 4.772441 3.502299 2.182837 9.040076 8.990980 4.310730 1.108079 7.837502 8.242034 4.124996 2.150027 6.590665 6.763938 3.517334 5.882044 4.296814 3.652751 2.352514 2.664882 9.883431 9.445156 10.057734 8.757838 4.684359 5.286722 1.771129 0.000000 4.193744 3.199325 7.922718 7.473206 2.187875 2.913030 7.015241 7.245195 1.108084 3.699059 6.489747 5.875611 2.179545 3.582928 5.356175 2.706873 8.448709 8.776500 8.400865 6.708436 2.492180 3.095810 3.849977 2.709154 6.283516 7.753631 8.017286 7.651102 0.000000 5.439904 4.183223 9.164144 8.482101 2.168726 3.545869 8.421086 8.076307 1.108344 4.218153 7.805327 6.694752 2.173823 4.403387 6.498438 3.476587 9.739575 9.985142 9.321570 7.715824 2.464879 2.473813 4.323733 3.854273 7.753601 9.253073 8.889097 8.271348 1.776217 0.000000 4.907550 4.258763 9.262767 8.914040 2.699732 2.180961 8.257473 8.051848 3.348853 1.109476 7.032694 6.516400 2.981727 2.194745 5.987739 2.960958 10.130380 9.728838 9.913793 8.595068 3.708395 2.453749 2.650581 3.081034 8.017289 8.889149 8.405344 8.454512 4.082456 4.131553 0.000000 4.772474 4.615106 9.040136 8.990988 3.502302 2.182836 7.837582 8.242057 4.310727 1.108079 6.590760 6.763939 4.124990 2.150026 5.882082 3.517333 9.883487 9.445242 10.057738 8.757801 4.296817 3.652757 2.352515 2.664876 7.651156 8.271461 8.454581 8.843306 4.684352 5.286720 1.771130 0.000000 2.447880 3.864850 3.535261 4.247413 7.353674 6.504878 2.183362 4.115734 6.819995 5.885487 1.104497 3.522987 6.099605 4.513108 2.126440 4.639406 4.329741 3.788827 5.287031 4.446276 8.056116 8.073616 7.312999 5.874483 2.577220 2.386721 4.029121 5.187003 6.349527 7.775678 6.686240 5.993742 0.000000 3.220992 4.442896 2.777959 3.359451 8.450293 7.740198 2.188813 2.941279 7.750781 6.908395 1.108745 2.866488 6.745310 5.419564 2.170760 5.363525 3.796154 2.614751 4.249440 3.963819 9.262453 9.043454 8.615482 7.264853 3.088086 2.593566 2.485326 3.983424 7.401845 8.612889 7.515590 7.072615 1.789419 0.000000 2.907332 3.025023 4.334230 3.549069 7.120932 6.892598 4.265675 2.180387 6.158366 5.946212 3.261274 1.111134 4.777789 4.482988 2.150070 3.853189 5.366347 4.535427 4.320098 3.765460 8.074880 7.446597 7.907950 6.789809 4.580737 5.219695 2.488144 2.478249 6.150675 6.776148 6.129487 6.480241 4.003464 3.226187 0.000000 2.643283 2.398939 3.978489 2.937980 6.624842 6.647514 3.948117 2.198257 5.407792 6.068226 3.448957 1.110308 4.241879 4.650666 2.124285 3.557146 4.800104 4.576401 3.746752 2.631817 7.438616 7.096903 7.737241 6.414972 3.865905 5.037437 3.111954 2.454710 5.201946 5.898712 6.333703 6.796614 4.229442 3.872992 1.758105 0.000000 3.864843 2.447872 7.353571 6.504737 3.535260 4.247419 6.819931 5.885382 2.183362 4.115728 6.099575 4.513036 1.104497 3.522985 4.639373 2.126439 8.056001 8.073522 7.312835 5.874317 4.329741 3.788822 5.287031 4.446298 6.349460 7.775630 6.686164 5.993617 2.577222 2.386719 4.029106 5.186996 6.312113 6.760134 4.500553 3.703670 0.000000 4.442890 3.220985 8.450219 7.740081 2.777955 3.359446 7.750745 6.908304 2.188812 2.941267 6.745301 5.419489 1.108745 2.866489 5.363494 2.170764 9.262370 9.043393 8.615347 7.264708 3.796151 2.614745 4.249425 3.963825 7.401801 8.612874 7.515534 7.072500 3.088084 2.593569 2.485306 3.983410 6.760158 7.296014 5.114427 4.877925 1.789420 0.000000 3.024990 2.907317 7.120921 6.892562 4.334235 3.549071 6.158359 5.946203 4.265673 2.180388 4.777800 4.482958 3.261275 1.111134 3.853164 2.150069 8.074862 7.446608 7.907918 6.789735 5.366348 4.535442 4.320098 3.765459 6.150647 6.776157 6.129517 6.480228 4.580722 5.219696 2.488150 2.478245 4.500573 5.114465 4.054137 4.635132 4.003464 3.226196 0.000000 2.398986 2.643298 6.624910 6.647550 3.978477 2.937976 5.407867 6.068293 3.948100 2.198259 4.241983 4.650718 3.448952 1.110309 3.557214 2.124284 7.438673 7.096998 7.737277 6.414961 4.800087 4.576399 3.746754 2.631808 5.201987 5.898804 6.333811 6.796670 3.865876 5.037421 3.111957 2.454716 3.703788 4.878054 4.635210 4.757042 4.229440 3.872991 1.758106 0.000000 C14H24N2 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 0 196.16319999999996 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,15,16,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:13.3,14.3,15.2,16.2/rA:40N2N2CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s6;s7;s8;s9;s10;s1s11s12;s2s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2747224 0.2053253 0.1954322 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= 10440 NPrTT= 51768 LenC2= 9287 LenP2D= 29940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.00D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -656.088363745283 -656.180150063723 -0.091786318440 -656.412118577434 -0.231968513711 -656.399612278573 0.012506298861 -656.442922200972 -0.043309922399 -656.443534168107 -0.000611967135 -656.443571605426 -0.000037437319 -656.443572946715 -0.000001341289 -656.443653307678 -0.000080360963 -656.443654280083 -0.000000972405 -656.443654060147 0.000000219936 -656.443654315210 -0.000000255063 -656.443654318160 -0.000000002950 -656.443654318484 -0.000000000324 -656.443654318481 0.000000000003 -656.443654318 15 6.528967909025e+02 -3.731662925328e+03 1.318671345404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813886. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 3.36D+02 1.32D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 1.08D+02 3.26D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 2.07D-01 4.99D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 3.83D-05 5.95D-04. 51 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 1.95D-09 4.14D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 8.14D-14 2.11D-08. 1 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 9.16D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 535 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.636 -5.339 145.398 0.000 0.001 129.895 360.827 -16.183 238.485 -0.002 0.001 222.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2580.500S 2017-07-14T23:54:27.000+02:00 -14.00079 -14.00076 -9.93060 -9.93060 -9.88963 -9.88962 -9.88955 -9.88955 -9.88925 -9.88925 -9.88839 -9.88838 -9.88633 -9.88632 -9.88527 -9.88527 -0.89203 -0.77891 -0.73431 -0.71841 -0.68441 -0.68433 -0.66719 -0.63650 -0.58599 -0.58506 -0.56180 -0.53847 -0.49825 -0.49780 -0.48676 -0.44061 -0.43595 -0.40918 -0.40507 -0.39473 -0.38887 -0.38086 -0.37553 -0.37367 -0.37143 -0.35239 -0.35191 -0.34832 -0.33442 -0.32001 -0.31482 -0.30721 -0.30699 -0.29435 -0.28614 -0.27647 -0.27437 -0.27252 -0.27014 -0.26848 -0.26291 -0.26255 -0.26027 -0.19673 -0.16775 -0.04723 -0.00109 0.09310 0.09451 0.10039 0.10172 0.10969 0.11311 0.11423 0.11621 0.12813 0.12899 0.13287 0.13343 0.14259 0.14524 0.15296 0.15739 0.15848 0.16337 0.17501 0.17624 0.17866 0.18209 0.18516 0.18857 0.19357 0.20054 0.20219 0.20613 0.20754 0.21339 0.21629 0.22713 0.22943 0.23657 0.25007 0.25204 0.26326 0.26577 0.27104 0.28861 0.29224 0.30085 0.30234 0.30296 0.30888 0.31679 0.32105 0.32362 0.33145 0.33250 0.34007 0.35796 0.36656 0.37306 0.37687 0.38157 0.38224 0.40412 0.41306 0.41421 0.42216 0.44171 0.44626 0.46395 0.46414 0.47149 0.47537 0.47665 0.49400 0.50070 0.51044 0.52223 0.52299 0.54435 0.55142 0.55811 0.57125 0.57765 0.59524 0.61598 0.61816 0.65406 0.67854 0.69804 0.70242 0.72109 0.75118 0.78106 0.83588 0.85341 0.85426 0.89438 0.91478 0.94934 0.95651 0.96008 0.97103 0.98187 0.98668 1.00703 1.00820 1.01780 1.04432 1.05362 1.07182 1.10431 1.11485 1.11975 1.12225 1.13448 1.13536 1.14961 1.15313 1.16297 1.17636 1.17881 1.20110 1.22635 1.24036 1.26373 1.29632 1.36134 1.36660 1.40289 1.42306 1.44684 1.49949 1.52814 1.53038 22.43890 22.45377 22.54241 22.54365 22.58673 22.59048 22.64887 22.65026 22.67339 22.67712 22.68373 22.69120 22.69453 22.70107 31.54602 31.56444 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.110329 -0.110330 -0.393236 -0.362625 -0.393235 -0.362626 -0.384978 -0.377895 -0.384978 -0.377894 -0.493922 -0.502517 -0.493923 -0.502513 0.155955 0.155950 0.201636 0.187303 0.186483 0.197538 0.201636 0.187303 0.186484 0.197537 0.214909 0.200660 0.188051 0.199115 0.214909 0.200660 0.188051 0.199115 0.225188 0.192259 0.225427 0.250980 0.225188 0.192260 0.225428 0.250978 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 N N C C C C C C C C C C C C C C -0.110329 -0.110330 -0.004297 0.021396 -0.004297 0.021395 0.030591 0.009270 0.030591 0.009271 -0.076475 -0.026110 -0.076475 -0.026107 0.155955 0.155950 0.00000 -8.22782662e-06 4.75573515e-05 -4.63866737e-01 2.41636061e+02 -5.33853182e+00 1.45397758e+02 -2.87481681e-04 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