Gaussian 09 GINC-KIMIK2020 CBGUSER 000264366 EM64L-G09RevD.01 27-Feb-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 254.13479999999987 0 1 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,14,18,9,7,8,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,18.1/rA:32OOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s4s12;s6s7;s6;s14;s15s16;s5s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1266.inp" -scrdir="/scratch/" chk=000264366.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 000264366 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 9 12 10 27 11 28 13 31 18 9 14 15 14 19 30 18 19 10 20 11 21 12 22 13 23 24 25 16 17 26 17 18 29 32 1.4388 1.4531 1.4273 0.9837 1.4247 1.0035 1.446 0.9799 1.206 1.4702 1.4029 1.4346 1.3993 1.4339 1.0129 1.4598 1.2951 1.5519 1.1184 1.5526 1.1128 1.5528 1.1108 1.5343 1.1123 1.1067 1.104 1.4113 1.3788 1.0787 1.434 1.46 1.0763 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 13 9 9 14 14 14 19 18 1 1 1 6 6 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 13 4 4 4 12 12 24 6 6 7 6 6 17 14 14 17 15 15 16 5 5 8 7 7 8 1 2 3 4 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 31 14 15 15 19 30 30 19 6 10 20 10 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 24 25 24 25 25 7 16 16 17 26 26 17 18 18 16 29 29 8 16 16 8 32 32 111.0812 110.2925 110.3741 109.9041 125.7912 126.7305 106.7667 115.4028 121.6543 122.6307 123.7816 108.4646 106.9284 104.2779 112.4083 111.339 112.8988 104.1892 110.6612 110.411 104.9868 114.6232 111.623 104.1367 113.8113 108.8025 105.8762 112.2148 111.7779 106.7564 107.1587 103.651 114.6441 112.2549 111.509 104.1584 109.2434 109.7824 112.2758 111.3738 109.8427 128.8254 108.9614 122.1904 108.9787 120.7549 130.2645 107.1243 121.1858 131.6896 108.0682 127.6697 124.2619 119.2935 127.4971 113.209 124.2242 114.1119 121.6617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 27 27 27 28 28 28 31 31 31 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 30 30 14 14 30 30 19 19 18 18 1 1 1 6 6 6 20 20 20 2 2 2 9 9 9 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 6 6 7 7 6 6 26 26 14 14 18 18 14 14 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 12 12 12 10 10 10 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 19 19 19 19 18 18 19 19 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 6 10 20 11 13 23 9 11 21 10 12 22 12 24 25 1 10 20 1 10 20 7 16 7 16 17 26 17 26 6 16 6 16 8 32 8 32 5 16 7 32 2 11 21 2 11 21 2 11 21 3 12 22 3 12 22 3 12 22 1 13 23 1 13 23 1 13 23 4 24 25 4 24 25 4 24 25 17 18 17 18 16 29 16 29 15 29 15 29 5 8 5 8 99.1811 -22.2671 -142.0787 18.0279 -105.2514 136.7227 -162.5783 85.0624 -39.0302 -164.0395 -49.2369 76.1178 175.5419 -64.3165 56.1898 76.7068 -165.2759 -37.4726 -92.328 25.6893 153.4926 7.7505 -173.9808 178.589 -3.1422 173.8263 -6.6247 3.0995 -177.3515 177.9 -0.1652 -8.3575 173.5773 -0.4919 -179.9569 -174.1668 6.3682 179.0521 -0.7584 0.9939 -179.5798 -99.3712 17.0167 139.8588 141.7075 -101.9046 20.9376 14.7338 131.1217 -106.0361 -134.1896 105.5138 -16.6811 113.9622 -6.3344 -128.5292 -10.794 -131.0906 106.7145 -120.0721 -1.5755 127.0033 -6.3029 112.1937 -119.2275 116.1707 -125.3327 3.2461 178.0599 59.9829 -63.6744 59.7903 -58.2867 178.056 -69.1615 172.7614 49.1041 2.0499 -178.0863 -179.5438 0.32 -1.8538 177.993 178.6541 -1.4991 -0.0941 -179.9474 -179.9381 0.2087 -179.6829 0.1088 0.1428 179.9345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8871 LenP2D= 29384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.16D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00238 0.00528 0.00726 0.00996 0.01054 0.01201 0.01239 0.01442 0.01590 0.01666 0.01830 0.01900 0.02057 0.02111 0.02147 0.02393 0.03425 0.03833 0.04333 0.04507 0.04863 0.05029 0.05737 0.05761 0.05946 0.06336 0.06654 0.06719 0.06864 0.07551 0.07938 0.08572 0.10641 0.11083 0.12889 0.13764 0.14905 0.15532 0.15812 0.16000 0.16144 0.16629 0.17649 0.18165 0.18806 0.21247 0.21568 0.21814 0.22455 0.23033 0.24228 0.24653 0.25010 0.25022 0.25821 0.27239 0.28640 0.30843 0.31970 0.32327 0.32489 0.32665 0.32953 0.33007 0.33291 0.33541 0.35357 0.35982 0.36335 0.36534 0.36665 0.37335 0.37711 0.38581 0.39133 0.40626 0.41059 0.41848 0.42965 0.43832 0.44583 0.44911 0.45582 0.48066 0.50873 0.51378 0.52185 0.65331 0.89861 RFO step: Lambda=-1.64550348D-07. 1 2 3 0.00218848 0.00000225 0.00000000 0.00000115 0.00000075 0.00000075 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 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 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 2.79174 2.81430 2.76804 1.87101 2.75836 1.89780 2.80814 1.86672 2.38626 2.76999 2.62735 2.69439 2.62192 2.65423 1.93096 2.75244 2.48574 2.91123 2.08551 2.94008 2.08887 2.96551 2.09486 2.90959 2.08332 2.09034 2.08790 2.65995 2.62865 2.05522 2.72993 2.77531 2.05508 2.07333 1.89583 1.90728 1.86708 1.93011 2.14652 2.26496 1.87074 2.02856 2.13866 2.10902 2.11384 1.95176 1.83847 1.83954 2.00426 1.90598 1.91605 1.82181 1.96391 1.94673 1.83104 1.98137 1.91531 1.87386 1.99280 1.92349 1.83141 1.92392 1.91546 1.86241 1.89754 1.85069 1.98189 1.94298 1.92211 1.84524 1.92695 1.93130 1.92823 1.91330 1.91778 2.23431 1.91941 2.12940 1.89633 2.09767 2.28842 1.85444 2.10189 2.32682 1.88346 2.20815 2.19157 2.10619 2.17724 1.99973 2.19264 2.00071 2.08984 1.66340 -0.52491 -2.55078 0.30801 -1.83591 2.38098 -3.13717 1.17033 -0.99095 -2.80791 -0.78559 1.37950 2.92720 -1.27017 0.85687 1.25693 -2.93264 -0.77214 -1.83126 0.26236 2.42286 0.00451 -3.12525 3.10314 -0.02661 3.11998 0.01594 0.02527 -3.07876 3.13744 -0.01728 -0.12970 2.99877 -0.00387 3.13622 -3.02221 0.11788 3.12018 -0.01537 0.02057 -3.11946 -1.54144 0.52719 2.61824 2.58647 -1.62809 0.46296 0.43132 2.49995 -1.69219 -2.52191 1.63478 -0.42640 1.79126 -0.33523 -2.39641 -0.34330 -2.46979 1.75221 -2.01792 0.07234 2.25351 0.02897 2.11923 -1.98279 2.09588 -2.09704 0.08412 3.04231 0.95734 -1.15862 0.97214 -1.11283 3.05439 -1.22019 2.97803 0.86207 0.01776 -3.13143 -3.11284 0.02116 -0.01444 3.12855 3.08405 -0.05614 -0.00170 3.13851 -3.13429 0.00592 -3.13986 -0.00460 -0.00830 3.12697 0.00004 0.00004 0.00007 -0.00001 -0.00002 -0.00007 -0.00003 0.00000 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00005 -0.00006 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00002 0.00008 0.00002 0.00000 -0.00006 -0.00006 0.00001 -0.00006 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00007 -0.00009 -0.00012 -0.00006 0.00008 -0.00006 -0.00011 0.00007 0.00003 0.00009 0.00006 -0.00006 0.00002 -0.00023 0.00006 0.00012 -0.00005 0.00005 -0.00007 -0.00009 -0.00002 -0.00008 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 -0.00009 0.00019 0.00002 -0.00003 0.00008 0.00026 0.00012 -0.00004 -0.00003 0.00009 -0.00004 -0.00003 -0.00019 0.00026 0.00016 -0.00006 -0.00013 -0.00012 0.00002 0.00013 0.00013 -0.00010 -0.00032 0.00001 0.00004 0.00012 0.00023 0.00002 0.00000 0.00005 -0.00003 -0.00025 0.00019 0.00001 -0.00009 -0.00015 -0.00009 0.00011 0.00019 0.00019 -0.00004 -0.00009 -0.00018 0.00004 0.00009 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00007 0.00002 0.00004 -0.00006 0.00018 -0.00006 -0.00012 -0.00004 0.00007 -0.00002 0.00000 0.00009 0.00005 -0.00018 -0.00003 -0.00012 0.00090 0.00105 0.00098 -0.00013 -0.00015 0.00013 -0.00004 -0.00016 -0.00015 -0.00012 -0.00031 -0.00002 -0.00043 -0.00062 -0.00033 -0.00023 -0.00029 0.00003 -0.00004 0.00012 0.00052 -0.00015 0.00025 -0.00007 0.00000 0.00035 0.00042 0.00018 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-0.00219 -0.00186 -0.00326 -0.00342 -0.00310 -0.00122 -0.00144 -0.00021 -0.00043 0.00113 0.00187 0.00005 0.00080 -0.00033 -0.00009 -0.00003 0.00022 0.00001 0.00041 -0.00023 0.00017 -0.00008 -0.00028 0.00018 -0.00024 0.00063 0.00037 0.00049 0.00089 0.00062 0.00075 0.00058 0.00032 0.00044 -0.00015 -0.00023 -0.00016 0.00006 -0.00002 0.00005 -0.00012 -0.00020 -0.00013 -0.00030 -0.00043 -0.00010 -0.00031 -0.00044 -0.00011 -0.00073 -0.00085 -0.00052 0.00055 0.00061 0.00049 0.00059 0.00066 0.00054 0.00030 0.00036 0.00025 0.00063 0.00018 0.00043 -0.00003 0.00034 0.00032 -0.00052 -0.00054 -0.00059 -0.00057 -0.00005 -0.00003 0.00000 0.00020 -0.00060 -0.00040 2.79183 2.81445 2.76814 1.87094 2.75818 1.89769 2.80822 1.86671 2.38615 2.77008 2.62738 2.69444 2.62201 2.65409 1.93100 2.75213 2.48579 2.91117 2.08544 2.94014 2.08881 2.96546 2.09485 2.90953 2.08328 2.09033 2.08789 2.65984 2.62868 2.05517 2.72989 2.77560 2.05510 2.07330 1.89560 1.90728 1.86730 1.92991 2.14625 2.26528 1.87073 2.02851 2.13834 2.10942 2.11407 1.95158 1.83848 1.83942 2.00420 1.90613 1.91624 1.82174 1.96374 1.94681 1.83096 1.98153 1.91538 1.87381 1.99289 1.92369 1.83141 1.92351 1.91557 1.86243 1.89743 1.85046 1.98188 1.94310 1.92229 1.84527 1.92691 1.93123 1.92817 1.91332 1.91789 2.23422 1.91943 2.12948 1.89626 2.09774 2.28838 1.85445 2.10184 2.32685 1.88350 2.20817 2.19152 2.10644 2.17713 1.99960 2.19256 2.00082 2.08981 1.66268 -0.52545 -2.55149 0.30852 -1.83534 2.38152 -3.13432 1.17339 -0.98791 -2.80767 -0.78534 1.38013 2.92781 -1.26963 0.85748 1.25490 -2.93483 -0.77400 -1.83452 0.25894 2.41977 0.00329 -3.12668 3.10293 -0.02705 3.12110 0.01782 0.02532 -3.07797 3.13710 -0.01737 -0.12973 2.99899 -0.00386 3.13664 -3.02244 0.11805 3.12010 -0.01565 0.02075 -3.11969 -1.54081 0.52756 2.61873 2.58735 -1.62746 0.46371 0.43190 2.50027 -1.69175 -2.52206 1.63456 -0.42656 1.79132 -0.33524 -2.39636 -0.34343 -2.46999 1.75208 -2.01822 0.07192 2.25341 0.02866 2.11879 -1.98289 2.09515 -2.09790 0.08360 3.04286 0.95794 -1.15813 0.97273 -1.11218 3.05494 -1.21989 2.97839 0.86231 0.01839 -3.13126 -3.11241 0.02113 -0.01410 3.12887 3.08354 -0.05668 -0.00229 3.13794 -3.13434 0.00589 -3.13987 -0.00439 -0.00890 3.12657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000020 0.006995 0.002189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.777070e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 9 12 10 27 11 28 13 31 18 9 14 15 14 19 30 18 19 10 20 11 21 12 22 13 23 24 25 16 17 26 17 18 29 32 1.4773 1.4893 1.4648 0.9901 1.4597 1.0043 1.486 0.9878 1.2628 1.4658 1.3903 1.4258 1.3875 1.4046 1.0218 1.4565 1.3154 1.5406 1.1036 1.5558 1.1054 1.5693 1.1086 1.5397 1.1024 1.1062 1.1049 1.4076 1.391 1.0876 1.4446 1.4686 1.0875 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 9 10 11 13 9 9 14 14 14 19 18 1 1 1 6 6 10 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 13 4 4 4 12 12 24 6 6 7 6 6 17 14 14 17 15 15 16 5 5 8 7 7 8 1 2 3 4 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 27 28 31 14 15 15 19 30 30 19 6 10 20 10 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 13 23 13 23 23 12 24 25 24 25 25 7 16 16 17 26 26 17 18 18 16 29 29 8 16 16 8 32 32 108.6233 109.279 106.9758 110.5871 122.9865 129.7726 107.1857 116.2278 122.5361 120.8381 121.1143 111.8277 105.3365 105.3977 114.8357 109.2047 109.7818 104.3819 112.524 111.5393 104.9108 113.5241 109.739 107.364 114.179 110.2077 104.9321 110.2323 109.7475 106.708 108.7211 106.0367 113.5539 111.3243 110.1286 105.7244 110.406 110.6555 110.4797 109.6241 109.8807 128.0167 109.974 122.0058 108.6514 120.1877 131.117 106.2516 120.4295 133.317 107.9146 126.5175 125.5679 120.6761 124.7467 114.5762 125.629 114.632 119.7389 -DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 27 27 27 28 28 28 31 31 31 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 30 30 14 14 30 30 19 19 18 18 1 1 1 6 6 6 20 20 20 2 2 2 9 9 9 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 6 6 7 7 6 6 26 26 14 14 18 18 14 14 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 9 12 12 12 10 10 10 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 19 19 19 19 18 18 19 19 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 6 10 20 11 13 23 9 11 21 10 12 22 12 24 25 1 10 20 1 10 20 7 16 7 16 17 26 17 26 6 16 6 16 8 32 8 32 5 16 7 32 2 11 21 2 11 21 2 11 21 3 12 22 3 12 22 3 12 22 1 13 23 1 13 23 1 13 23 4 24 25 4 24 25 4 24 25 17 18 17 18 16 29 16 29 15 29 15 29 5 8 5 95.3061 -30.0749 -146.1489 17.6477 -105.1896 136.42 -179.7466 67.0551 -56.7771 -160.8811 -45.011 79.0393 167.7159 -72.7754 49.0951 72.0167 -168.028 -44.2401 -104.9233 15.032 138.8199 0.2582 -179.0634 177.7968 -1.5248 178.7615 0.9134 1.4479 -176.4002 179.7619 -0.99 -7.431 171.8171 -0.2218 179.6924 -173.1599 6.7543 178.7733 -0.8805 1.1784 -178.7317 -88.318 30.2058 150.0141 148.1936 -93.2826 26.5258 24.7128 143.2366 -96.9551 -144.495 93.6661 -24.4311 102.6318 -19.2071 -137.3043 -19.6698 -141.5087 100.3941 -115.6183 4.145 129.1167 1.6597 121.423 -113.6053 120.085 -120.1517 4.82 174.3115 54.8514 -66.3842 55.6995 -63.7606 175.0037 -69.9115 170.6284 49.3928 1.0174 -179.418 -178.3524 1.2123 -0.8274 179.2528 176.7033 -3.2164 -0.0974 179.8234 -179.5814 0.3393 -179.901 -0.2634 -0.4755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13479999999987 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,14,18,9,7,8,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,18.1/rA:32OOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s4s12;s6s7;s6;s14;s15s16;s5s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.132931 0.000000 3.455392 3.470526 0.000000 3.626545 5.307680 2.655977 0.000000 6.557297 8.178487 7.680275 7.963644 0.000000 2.360387 3.574440 3.713021 4.696796 4.684053 0.000000 3.543119 5.207283 6.125382 6.549215 4.116214 2.527339 0.000000 5.637522 7.384033 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85936 0.94451 0.89267 1.05799 1.27417 1.10551 0.23734 0.41163 0.31408 1.13228 0.85949 0.94089 0.91254 1.28662 1.04738 1.13060 0.47794 0.32777 0.33225 1.13225 0.85956 0.93549 0.91379 1.25368 1.02162 1.19633 0.45759 0.24957 0.44994 1.13227 0.85961 0.93604 0.90668 1.11291 1.05174 1.30101 0.38147 0.28619 0.51385 1.13243 0.85923 0.97334 0.83106 1.20032 1.10067 1.11076 0.34622 0.25753 0.37431 1.15921 0.83097 0.82700 0.70776 0.98729 1.00967 1.08368 0.11501 0.14246 0.30445 1.15913 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0.000000 3.031821 0.000000 3.490819 3.654611 0.000000 3.729478 5.331974 2.663170 0.000000 6.655006 8.287684 7.515707 8.075723 0.000000 2.437505 3.652605 3.532053 4.719657 4.713361 0.000000 3.364601 5.174239 5.863288 6.367493 4.150139 2.496844 0.000000 5.572403 7.411473 7.503341 7.887017 2.364896 4.170392 2.419831 0.000000 1.477325 2.374848 3.281151 4.470822 6.101107 1.465815 3.045972 5.209922 0.000000 2.399937 1.464786 2.430372 4.293595 7.204649 2.533549 4.551804 6.610300 1.540556 0.000000 2.454452 2.512405 1.459663 2.898043 7.780085 3.285563 5.328081 7.314947 2.455072 1.555823 0.000000 1.489265 3.278598 2.543555 2.412256 7.452452 3.230809 4.693638 6.712086 2.409481 2.478196 1.569279 0.000000 2.461803 4.696282 2.785326 1.486006 6.980971 3.557692 4.931869 6.531399 3.344285 3.626134 2.600836 1.539686 0.000000 3.152394 4.773596 4.836333 5.631163 3.672255 1.390334 1.387462 2.789526 2.510131 3.839347 4.578443 4.209502 4.318199 0.000000 3.524854 4.398065 3.193020 4.661038 4.474106 1.425810 3.624129 4.673723 2.618327 3.057283 3.553393 3.835452 3.810181 2.266587 0.000000 4.358254 5.891015 5.325537 6.131436 2.421855 2.291577 2.444691 2.461233 3.693125 4.795778 5.425478 5.175803 4.961919 1.407584 2.293054 0.000000 4.519650 5.684350 4.451595 5.575292 3.179434 2.288328 3.613633 3.878200 3.723232 4.405273 4.894284 4.970264 4.675070 2.281742 1.391020 1.444619 0.000000 5.518230 7.208253 6.760082 7.331267 1.262755 3.676682 2.888286 1.456530 4.986657 6.200445 6.837358 6.438356 6.118497 2.496430 3.743880 1.468629 2.674844 0.000000 4.689562 6.557851 7.105377 7.452708 3.553095 3.708463 1.404557 1.315399 4.438086 5.928135 6.676052 5.976703 6.015024 2.370720 4.585916 2.755101 4.169782 2.414921 0.000000 2.065484 2.367144 4.301024 5.489931 6.337389 2.104949 2.841500 5.139371 1.103605 2.177627 3.346150 3.265298 4.315740 2.718648 3.394007 4.028606 4.326788 5.156169 4.209090 0.000000 3.344717 2.134568 2.426051 4.771263 7.026884 2.670350 4.935390 6.742760 2.225886 1.105384 2.191831 3.361025 4.248848 4.006342 2.738459 4.707676 4.071737 6.143242 6.233167 2.812080 0.000000 3.200246 2.569334 2.115981 3.301943 8.881365 4.327564 6.268910 8.351487 3.321031 2.200541 1.108554 2.206147 3.333025 5.614497 4.618885 6.514147 5.977867 7.923782 7.642725 4.029444 2.811168 0.000000 2.083367 3.584674 3.338895 2.736988 8.425968 4.229202 5.405098 7.515107 3.219403 3.189503 2.221772 1.102446 2.180432 5.123541 4.928129 6.173625 6.054637 7.375741 6.671540 3.862053 4.168795 2.346406 0.000000 2.676368 4.876197 2.723203 2.139641 5.981957 2.916254 4.426014 5.771705 3.160803 3.602383 2.889115 2.187692 1.106160 3.603445 2.925552 4.025525 3.645310 5.195260 5.427902 4.185559 4.004460 3.838464 3.095146 0.000000 2.757269 5.395086 3.885569 2.141788 7.140958 4.137101 4.969760 6.489162 3.924115 4.467393 3.546250 2.175780 1.104868 4.613288 4.568634 5.289887 5.252246 6.260746 5.921138 4.751438 5.191973 4.183582 2.448866 1.809846 0.000000 3.787768 4.194980 2.379690 4.271607 5.435103 2.185228 4.599688 5.760113 2.916442 2.786883 3.062822 3.717700 3.739377 3.289594 1.087575 3.363775 2.259964 4.795939 5.641271 3.810786 2.260829 4.045344 4.791260 2.970357 4.677558 0.000000 3.865867 0.990095 3.749838 5.601480 9.063946 4.440597 6.130965 8.321478 3.258419 2.020781 2.755464 3.814302 5.209074 5.642713 4.978536 6.674283 6.311482 8.034105 7.512248 3.339850 2.388870 2.478524 4.026354 5.440790 5.985931 4.583614 0.000000 3.804712 4.446658 1.004271 1.830129 7.825543 4.128068 6.307503 7.862222 3.930138 3.277007 1.998790 2.601322 2.401240 5.319672 3.767816 5.745517 4.887354 7.117170 7.494490 4.990229 3.410654 2.487268 3.266422 2.497340 3.461296 3.033801 4.546915 0.000000 5.521442 6.577509 4.961232 6.082140 3.160249 3.342282 4.616610 4.473005 4.742378 5.258189 5.642630 5.818404 5.366419 3.332533 2.217645 2.257700 1.087500 3.090196 4.998351 5.378008 4.785673 6.700750 6.913666 4.288457 5.967747 2.754295 7.120598 5.325210 0.000000 2.915053 4.742700 5.880842 6.280817 5.165268 2.805925 1.021821 3.322134 2.832564 4.348648 5.108774 4.362780 4.826116 2.119947 4.134083 3.376563 4.396874 3.904703 2.118564 2.428493 4.925691 5.938041 4.908110 4.544328 4.790024 4.985595 5.728873 6.319775 5.447584 0.000000 4.484749 6.295394 3.462840 0.987828 8.189218 5.337273 6.843516 8.138816 5.265960 5.207961 3.860885 3.285620 2.053375 6.108473 5.168653 6.456018 5.898687 7.547155 7.807765 6.292181 5.629558 4.280406 3.571084 2.507258 2.369409 4.832158 6.582149 2.555324 6.293467 6.828410 0.000000 5.187115 7.063624 7.935058 8.142237 4.450809 4.593004 2.112131 2.089454 5.090025 6.607980 7.361723 6.549737 6.669789 3.339452 5.596893 3.851138 5.258518 3.414963 1.097157 4.702819 7.017547 8.261106 7.110922 6.210031 6.448467 6.627574 8.042079 8.308290 6.095199 2.391196 8.501509 0.000000 0.6942191 0.2316918 0.2161676 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8883 LenP2D= 29357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.17D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -965.743273689089 -964.770915561696 0.972358127394 -965.644739281578 -0.873823719883 -966.076840819852 -0.432101538273 -966.102728218974 -0.025887399122 -966.106448171224 -0.003719952250 -966.109358217176 -0.002910045952 -966.109776230454 -0.000418013278 -966.109855511759 -0.000079281305 -966.109864108457 -0.000008596698 -966.109894699436 -0.000030590979 -966.109893502044 0.000001197392 -966.109895508736 -0.000002006692 -966.109895548917 -0.000000040181 -966.109895616208 -0.000000067292 -966.109895620517 -0.000000004309 -966.109895620772 -0.000000000255 -966.109895620884 -0.000000000112 -966.109895620865 0.000000000019 -966.109895621 19 9.624927523758e+02 -5.285639163841e+03 1.844794013130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45275396e+00 -1.28395489e+00 -2.55109690e-02 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003484166 -0.015295566 0.017671804 -0.001088113 -0.026782302 -0.005725773 -0.006544989 0.028697442 -0.014514934 -0.021686862 0.009797256 -0.004456215 0.040161391 0.069134175 -0.017616630 0.011916633 0.004499542 -0.003327422 0.007166452 0.015859969 -0.005369562 0.012023821 0.003768501 0.003755453 0.012554362 0.005791501 -0.002045188 0.003834478 -0.004513014 0.005917328 -0.001130872 0.001884794 -0.002538543 -0.004459863 -0.003913238 0.013858072 0.003047539 -0.001045408 -0.000509771 -0.002197849 -0.004963027 -0.002363297 0.000474202 -0.010660270 0.001137245 -0.000332398 -0.003814410 0.002701478 0.003050746 0.000091686 0.002541299 -0.035136400 -0.064415276 0.017758402 -0.021080144 -0.014436383 -0.003061610 -0.001209303 0.009040046 -0.009586280 -0.001780640 0.002659892 0.007972266 0.005416041 -0.004985578 0.003373617 -0.001501206 0.008475483 -0.004204244 0.003361666 -0.005037146 0.000820075 0.003071694 -0.004625404 0.000936567 -0.006442145 0.000257723 -0.003418683 -0.003325756 -0.001520131 -0.002508348 0.004214613 -0.004149513 0.001851405 -0.000113382 0.007637635 -0.003830477 -0.001405651 -0.006741502 0.003795684 -0.003173559 0.007083806 0.002316244 -0.001168670 0.002218714 -0.001329960 0.069134175 0.013773722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -966.127807461440 -966.127867808048 -0.000060346608 -966.127867030758 0.000000777290 -966.128056263908 -0.000189233150 -966.128055685398 0.000000578510 -966.128056602305 -0.000000916907 -966.128056784465 -0.000000182160 -966.128056829451 -0.000000044986 -966.128056830681 -0.000000001230 -966.128056830877 -0.000000000196 -966.128056830904 -0.000000000026 -966.128056830879 0.000000000025 -966.128056831 12 9.618951319873e+02 -5.272841324049e+03 1.838637210931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811394 -18.801136 -18.795873 -18.774919 -18.715868 -14.076969 -14.076263 -13.991174 -10.024661 -9.993384 -9.993204 -9.988769 -9.985230 -9.985042 -9.984986 -9.979952 -9.939101 -9.913188 -9.906280 -0.994951 -0.973675 -0.962166 -0.947799 -0.943259 -0.920063 -0.901292 -0.817459 -0.766466 -0.729842 -0.709226 -0.691419 -0.649026 -0.602178 -0.591621 -0.583899 -0.564017 -0.561829 -0.535167 -0.503308 -0.495282 -0.491369 -0.482695 -0.461244 -0.453925 -0.443973 -0.441591 -0.426430 -0.412201 -0.409657 -0.395425 -0.388435 -0.380707 -0.369690 -0.362116 -0.346506 -0.344462 -0.330475 -0.328330 -0.325590 -0.319841 -0.296986 -0.269859 -0.260550 -0.251932 -0.250705 -0.241275 -0.229114 -0.214214 -0.189151 -0.180527 -0.063193 -0.039882 -0.023638 -0.005091 0.003704 0.025675 0.041267 0.052095 0.061650 0.078195 0.084952 0.090212 0.099261 0.100367 0.106335 0.114513 0.116664 0.122553 0.125920 0.133321 0.141157 0.152142 0.162963 0.166924 0.176685 0.184833 0.193935 0.201921 0.211403 0.216023 0.220930 0.229918 0.238776 0.245050 0.251777 0.264020 0.265989 0.285017 0.293421 0.304254 0.306006 0.315990 0.320323 0.323774 0.328849 0.339191 0.346574 0.350524 0.357600 0.366065 0.369078 0.376210 0.383382 0.388944 0.409341 0.412869 0.416515 0.428321 0.432062 0.449852 0.451198 0.470824 0.484125 0.511184 0.519308 0.531220 0.539982 0.548325 0.553403 0.592137 0.606865 0.613024 0.616994 0.630536 0.643692 0.647221 0.664026 0.692572 0.706565 0.727649 0.741637 0.756979 0.767723 0.777327 0.794848 0.810976 0.816806 0.822146 0.830434 0.842344 0.857133 0.869403 0.879233 0.906835 0.916321 0.931241 0.937782 0.961074 0.969364 0.978179 0.998390 1.010360 1.015420 1.043686 1.048599 1.061033 1.071070 1.095616 1.107269 1.113231 1.151471 1.166329 1.182038 1.233149 1.268360 1.295266 1.311262 1.337459 1.372017 1.428403 1.440371 1.534821 1.629858 1.673429 1.729896 1.763509 1.832148 22.325679 22.397774 22.448086 22.474935 22.495282 22.551179 22.570604 22.587784 22.618911 22.667527 22.751784 31.444429 31.507342 31.523881 41.427294 41.486750 41.523577 41.544167 41.585214 29.119351 29.117059 29.117821 29.117628 29.117452 22.044525 22.044580 22.045795 15.958878 15.953996 15.958021 15.956866 15.959098 15.957883 15.957053 15.958873 15.956159 15.952397 15.954617 2.200478 2.509342 2.488962 2.095683 2.540680 2.443853 2.082270 2.139133 1.684568 1.877292 1.757052 1.737899 1.714992 1.754551 1.762531 1.553977 1.610329 1.653523 1.492757 1.406181 1.630097 1.520458 1.552354 1.470029 1.738871 1.445644 1.456329 1.683363 1.500118 1.401917 1.533777 1.523832 1.499318 1.491592 1.544728 1.559976 1.927043 1.871201 1.944838 2.199072 2.144978 2.191817 2.258052 1.957624 2.334517 1.809536 2.258012 1.671121 2.047855 1.694718 2.330672 1.853845 1.993408 1.730023 1.690685 1.784580 1.416898 1.711036 1.875191 1.794038 1.757763 1.998482 1.695658 1.737604 1.770867 1.530211 1.880644 1.604719 2.090255 1.938423 1.921502 1.722151 1.700376 1.690112 1.530480 1.914875 1.841828 2.033074 1.607806 1.579157 2.035625 1.813636 1.884952 1.646013 1.707724 1.416882 1.683803 1.820487 1.563803 1.561128 1.683100 1.571565 1.433361 1.602213 1.988603 2.186404 2.169002 2.041634 1.930838 2.463232 1.659144 1.995285 1.907313 2.252993 2.085876 1.754611 1.976787 2.473155 1.771384 2.134783 2.619296 1.640919 1.852927 2.010724 1.867270 2.261676 2.451400 2.292396 2.811558 2.630793 2.594784 2.617021 2.375306 2.619773 2.404849 2.338518 2.531781 2.239084 2.303540 2.466662 2.329271 2.451133 2.625902 2.608225 2.835636 2.796881 2.686126 2.678260 2.732145 3.147685 2.865453 3.019506 2.729201 2.654620 2.608803 2.822230 2.813435 2.770405 2.701871 2.731427 2.967521 2.816927 2.806803 2.974478 2.957183 2.814252 2.850926 2.980637 2.896912 2.879100 2.950166 2.873992 2.773900 2.772750 2.967292 2.862912 3.195992 3.086091 3.409956 3.778781 3.141203 3.669042 4.289081 4.621513 4.713364 5.161187 5.074270 5.169390 57.406028 57.413762 57.402002 57.406290 57.403252 57.399185 57.398536 57.390881 57.374937 57.404516 57.388200 80.073950 80.071844 80.071958 105.851725 105.848387 105.844556 105.843582 105.843311 9.618951319873D+02 PT4418.500S 2018-02-27T03:04:14.000+01:00 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 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.229623 -0.447757 -0.469819 -0.481780 -0.185894 -0.167495 -0.400961 -0.006782 -0.147078 -0.176459 -0.159355 -0.043528 -0.404800 0.350013 -0.218472 0.026740 -0.415628 -0.004642 -0.236310 0.267195 0.271130 0.255288 0.254894 0.262373 0.231984 0.321964 0.356980 0.381737 0.282312 0.324218 0.373257 0.236298 0.00000 -14.07697 -14.07626 -13.99117 -10.02466 -9.99338 -9.99320 -9.98877 -9.98523 -9.98504 -9.98499 -9.97995 -9.93910 -9.91319 -9.90628 -0.99495 -0.97368 -0.96217 -0.94780 -0.94326 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0.83116 0.82674 0.72669 1.01979 1.04789 1.06591 0.16619 0.26445 0.27232 1.15981 0.83029 0.89265 0.73017 1.08638 0.89638 0.93060 0.28404 -0.01384 0.20919 1.17447 0.81397 0.75110 0.59038 0.85782 0.89928 0.77472 0.06384 0.15916 0.06339 1.17443 0.81399 0.74339 0.59957 0.86742 0.74198 0.94518 0.05421 0.01642 0.21961 1.17446 0.81402 0.74347 0.57158 0.93282 0.76615 0.84448 0.21133 0.04335 0.06338 1.17449 0.81394 0.75081 0.54123 0.76894 0.86354 0.90481 0.04573 0.08378 0.08926 1.17444 0.81418 0.74860 0.63009 0.77750 0.84408 0.95600 0.10806 0.10688 0.23567 1.17423 0.81413 0.76087 0.19214 0.85526 0.89877 0.84828 0.00056 0.02530 0.06755 1.17438 0.81420 0.76116 0.47867 0.95975 0.78606 0.84445 0.12506 0.06161 0.19903 1.17426 0.81400 0.74668 0.46035 0.90135 0.86863 0.87367 -0.00368 0.01124 0.11769 1.17433 0.81409 0.74449 0.58550 0.86868 0.91561 0.84640 0.07230 0.18843 0.18466 1.17452 0.81399 0.78618 0.29141 0.86836 0.82732 0.79726 0.18852 0.08879 0.17583 1.17445 0.81428 0.78065 0.41967 0.80417 0.90185 0.85435 0.16950 0.15978 0.16872 0.51160 0.20520 0.51167 0.22048 0.51513 0.24315 0.51712 0.22837 0.51085 0.23070 0.51485 0.24965 0.50531 0.18355 0.48562 0.16241 0.45989 0.15206 0.50904 0.21429 0.48817 0.16854 0.48122 0.13983 0.51254 0.24799 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 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.248438 -0.445015 -0.471760 -0.499469 -0.233021 -0.166079 -0.380245 -0.005672 -0.148119 -0.176190 -0.165033 -0.036510 -0.395490 0.362902 -0.204364 0.035823 -0.394493 -0.012181 -0.247413 0.283207 0.267846 0.241719 0.254510 0.258450 0.235500 0.311143 0.351974 0.388043 0.276667 0.343290 0.378944 0.239475 0.00000 -3.94790726e+00 -1.38095785e+00 3.34084840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.0346 -3.5100 0.8492 10.6646 -134.2542 -108.1257 -102.9745 -22.7291 -3.9385 2.9416 -19.1360 6.9924 12.1437 -22.7291 -3.9385 2.9416 -165.4947 9.1234 4.7581 -33.1877 -78.6411 -15.5206 -2.4185 -13.5847 8.1534 -52.9670 -5242.2446 -1238.8777 -859.1633 -564.8002 -395.6430 -458.0851 -31.6391 -259.1739 -9.0776 -942.1671 -862.0986 -280.9830 63.6660 -80.4031 -89.1918 0 -966.1280568 4.666E-9 4.103E-5 -14.2271831,5.1986762,9.028507,-16.8985003,-2.9281979,2.1870269 C01 [X(C11H13N3O5)] -3.9479073 -1.3809579 0.3340848 @ 0.000065794 -0.000007305 0.000102208 -0.000046519 -0.000101110 0.000050614 -0.000008063 0.000016384 0.000041101 -0.000012527 -0.000035512 -0.000023700 -0.000044843 -0.000045585 -0.000002076 -0.000026399 0.000039427 0.000033136 0.000042952 0.000019421 0.000050695 -0.000089245 -0.000028414 -0.000045499 0.000002565 -0.000035527 -0.000055048 0.000020451 0.000066940 -0.000046831 -0.000023031 0.000068189 -0.000010136 -0.000056441 -0.000013347 -0.000027223 0.000009471 0.000030528 0.000029913 0.000016210 0.000050126 0.000008704 0.000011193 -0.000041607 -0.000063760 -0.000066523 -0.000092785 -0.000063293 -0.000022793 0.000027386 0.000031494 0.000158831 0.000052508 0.000074957 0.000023485 0.000045215 -0.000012002 -0.000017244 0.000018583 -0.000024209 -0.000028183 0.000010039 0.000022710 0.000019827 -0.000033797 0.000005916 0.000011969 -0.000004915 -0.000019894 -0.000001224 -0.000005109 -0.000003989 0.000001216 -0.000003579 0.000006832 -0.000023266 0.000018717 0.000022876 0.000039122 0.000032579 -0.000033349 0.000031380 -0.000039130 -0.000036301 0.000005189 0.000019169 -0.000003588 -0.000026125 -0.000014317 -0.000024650 0.000027386 -0.000011126 0.000028044 0.000005385 -0.000002046 -0.000013652 254.13479999999987 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,14,18,9,7,8,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,18.1/rA:32OOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s4s12;s6s7;s6;s14;s15s16;s5s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000264366 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13479999999987 0 1 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,14,18,9,7,8,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,18.1/rA:32OOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s4s12;s6s7;s6;s14;s15s16;s5s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2123.inp" -scrdir="/scratch/" chk=000264366-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 000264366 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000061 0.085035 0.030601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.555698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1506.1809957283 216 508 216 70 70 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 32 32 32 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 0 254.13479999999987 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,14,18,9,7,8,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,18.1/rA:32OOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s4s12;s6s7;s6;s14;s15s16;s5s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.031821 0.000000 3.490819 3.654610 0.000000 3.729478 5.331973 2.663170 0.000000 6.655006 8.287683 7.515707 8.075723 0.000000 2.437505 3.652605 3.532054 4.719657 4.713361 0.000000 3.364601 5.174239 5.863288 6.367493 4.150139 2.496845 0.000000 5.572402 7.411472 7.503341 7.887016 2.364896 4.170392 2.419830 0.000000 1.477325 2.374848 3.281151 4.470821 6.101107 1.465815 3.045972 5.209922 0.000000 2.399937 1.464786 2.430372 4.293595 7.204649 2.533548 4.551803 6.610299 1.540556 0.000000 2.454452 2.512404 1.459662 2.898043 7.780085 3.285563 5.328081 7.314947 2.455072 1.555823 0.000000 1.489264 3.278598 2.543556 2.412256 7.452452 3.230809 4.693638 6.712085 2.409481 2.478196 1.569279 0.000000 2.461803 4.696282 2.785326 1.486006 6.980971 3.557692 4.931869 6.531398 3.344284 3.626134 2.600836 1.539687 0.000000 3.152394 4.773595 4.836332 5.631162 3.672255 1.390334 1.387462 2.789526 2.510130 3.839346 4.578443 4.209502 4.318198 0.000000 3.524853 4.398065 3.193020 4.661037 4.474106 1.425810 3.624129 4.673723 2.618328 3.057283 3.553393 3.835452 3.810181 2.266587 0.000000 4.358254 5.891015 5.325537 6.131436 2.421855 2.291577 2.444691 2.461233 3.693125 4.795778 5.425478 5.175803 4.961919 1.407585 2.293054 0.000000 4.519649 5.684350 4.451595 5.575292 3.179434 2.288328 3.613633 3.878200 3.723231 4.405272 4.894284 4.970263 4.675070 2.281742 1.391019 1.444619 0.000000 5.518230 7.208253 6.760082 7.331268 1.262755 3.676682 2.888286 1.456530 4.986658 6.200445 6.837359 6.438356 6.118498 2.496431 3.743880 1.468629 2.674844 0.000000 4.689562 6.557851 7.105377 7.452707 3.553095 3.708463 1.404557 1.315398 4.438086 5.928135 6.676053 5.976703 6.015024 2.370720 4.585916 2.755101 4.169782 2.414920 0.000000 2.065484 2.367144 4.301024 5.489931 6.337389 2.104950 2.841501 5.139371 1.103606 2.177627 3.346150 3.265297 4.315740 2.718648 3.394008 4.028606 4.326787 5.156169 4.209090 0.000000 3.344717 2.134568 2.426051 4.771262 7.026884 2.670350 4.935390 6.742759 2.225886 1.105384 2.191831 3.361026 4.248848 4.006342 2.738459 4.707676 4.071737 6.143242 6.233167 2.812080 0.000000 3.200246 2.569334 2.115981 3.301942 8.881365 4.327565 6.268911 8.351487 3.321031 2.200542 1.108553 2.206147 3.333025 5.614497 4.618885 6.514147 5.977866 7.923782 7.642726 4.029444 2.811169 0.000000 2.083368 3.584673 3.338895 2.736988 8.425968 4.229202 5.405098 7.515106 3.219403 3.189503 2.221772 1.102445 2.180433 5.123540 4.928129 6.173625 6.054636 7.375742 6.671540 3.862053 4.168795 2.346405 0.000000 2.676368 4.876197 2.723203 2.139641 5.981957 2.916254 4.426015 5.771705 3.160803 3.602383 2.889115 2.187692 1.106159 3.603445 2.925552 4.025525 3.645310 5.195261 5.427903 4.185560 4.004460 3.838464 3.095146 0.000000 2.757269 5.395085 3.885569 2.141788 7.140957 4.137101 4.969759 6.489161 3.924114 4.467392 3.546250 2.175780 1.104867 4.613287 4.568634 5.289886 5.252245 6.260746 5.921138 4.751437 5.191972 4.183581 2.448867 1.809846 0.000000 3.787767 4.194980 2.379690 4.271607 5.435103 2.185227 4.599688 5.760113 2.916441 2.786882 3.062822 3.717700 3.739376 3.289594 1.087575 3.363775 2.259963 4.795939 5.641271 3.810786 2.260828 4.045344 4.791259 2.970357 4.677557 0.000000 3.865867 0.990095 3.749837 5.601480 9.063946 4.440597 6.130965 8.321478 3.258419 2.020781 2.755463 3.814302 5.209074 5.642713 4.978536 6.674283 6.311482 8.034105 7.512248 3.339850 2.388870 2.478524 4.026352 5.440790 5.985930 4.583614 0.000000 3.804712 4.446658 1.004271 1.830129 7.825542 4.128067 6.307504 7.862222 3.930138 3.277007 1.998790 2.601322 2.401240 5.319672 3.767816 5.745517 4.887354 7.117171 7.494490 4.990229 3.410654 2.487267 3.266422 2.497340 3.461296 3.033801 4.546915 0.000000 5.521442 6.577509 4.961232 6.082140 3.160249 3.342282 4.616610 4.473005 4.742379 5.258189 5.642631 5.818404 5.366419 3.332533 2.217645 2.257700 1.087501 3.090196 4.998351 5.378009 4.785673 6.700750 6.913666 4.288457 5.967746 2.754295 7.120598 5.325210 0.000000 2.915053 4.742700 5.880841 6.280816 5.165267 2.805925 1.021821 3.322133 2.832564 4.348647 5.108774 4.362779 4.826115 2.119947 4.134083 3.376563 4.396873 3.904702 2.118564 2.428493 4.925690 5.938041 4.908110 4.544328 4.790023 4.985595 5.728873 6.319775 5.447584 0.000000 4.484749 6.295394 3.462840 0.987829 8.189218 5.337273 6.843517 8.138816 5.265960 5.207961 3.860886 3.285621 2.053375 6.108473 5.168653 6.456018 5.898687 7.547156 7.807765 6.292182 5.629559 4.280406 3.571085 2.507258 2.369410 4.832158 6.582148 2.555325 6.293467 6.828410 0.000000 5.187115 7.063623 7.935058 8.142236 4.450809 4.593004 2.112130 2.089454 5.090025 6.607979 7.361723 6.549736 6.669788 3.339452 5.596892 3.851138 5.258518 3.414962 1.097157 4.702819 7.017547 8.261106 7.110922 6.210031 6.448467 6.627573 8.042078 8.308290 6.095199 2.391196 8.501509 0.000000 C11H13N3O5 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 0 254.13479999999987 AuxInfo=1/0/N:17,15,13,19,16,12,11,10,14,18,9,7,8,6,4,3,2,5,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,13.2,18.1/rA:32OOOOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s1s6;s2s9;s3s10;s1s11;s4s12;s6s7;s6;s14;s15s16;s5s8s16;s7s8;s9;s10;s11;s12;s13;s13;s15;s2;s3;s17;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6942192 0.2316918 0.2161676 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= 9870 NPrTT= 51159 LenC2= 8883 LenP2D= 29357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.17D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -965.767943711207 -964.770059786258 0.997883924949 -965.667672802698 -0.897613016440 -966.093745864053 -0.426073061355 -966.120689529894 -0.026943665841 -966.124479759235 -0.003790229342 -966.127600481737 -0.003120722502 -966.128070117123 -0.000469635385 -966.128161842457 -0.000091725334 -966.128171255353 -0.000009412896 -966.128172863804 -0.000001608451 -966.127949968347 0.000222895457 -966.127950362180 -0.000000393833 -966.127950108221 0.000000253960 -966.127950531230 -0.000000423009 -966.127950553086 -0.000000021857 -966.127950554672 -0.000000001586 -966.127950554997 -0.000000000325 -966.127950555046 -0.000000000049 -966.127950555029 0.000000000016 -966.127950555 20 9.618956568059e+02 -5.272842199062e+03 1.838637595973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753378. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 4.08D+02 1.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 2.02D+02 2.72D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 1.04D+00 9.46D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 1.03D-03 3.22D-03. 81 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 2.28D-07 3.23D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.25D-11 3.83D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 1.95D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.371 12.927 137.979 -8.625 20.190 120.428 365.282 61.865 272.321 -10.017 73.254 218.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2474.600S 2018-02-27T03:14:41.000+01:00 -18.81140 -18.80111 -18.79588 -18.77490 -18.71587 -14.07697 -14.07626 -13.99116 -10.02464 -9.99338 -9.99320 -9.98876 -9.98522 -9.98504 -9.98498 -9.97996 -9.93909 -9.91319 -9.90627 -0.99495 -0.97368 -0.96216 -0.94780 -0.94326 -0.92006 -0.90129 -0.81746 -0.76646 -0.72984 -0.70923 -0.69142 -0.64903 -0.60218 -0.59162 -0.58390 -0.56402 -0.56183 -0.53516 -0.50330 -0.49528 -0.49137 -0.48269 -0.46124 -0.45392 -0.44397 -0.44159 -0.42643 -0.41220 -0.40966 -0.39542 -0.38843 -0.38071 -0.36969 -0.36211 -0.34650 -0.34446 -0.33047 -0.32833 -0.32559 -0.31984 -0.29698 -0.26986 -0.26055 -0.25193 -0.25070 -0.24126 -0.22911 -0.21421 -0.18915 -0.18053 -0.06319 -0.03988 -0.02364 -0.00509 0.00372 0.02568 0.04129 0.05210 0.06165 0.07820 0.08495 0.09021 0.09926 0.10038 0.10635 0.11451 0.11668 0.12257 0.12592 0.13332 0.14118 0.15215 0.16295 0.16693 0.17670 0.18486 0.19395 0.20194 0.21146 0.21604 0.22098 0.22997 0.23880 0.24513 0.25181 0.26409 0.26599 0.28508 0.29347 0.30430 0.30599 0.31598 0.32037 0.32377 0.32892 0.33921 0.34661 0.35052 0.35760 0.36606 0.36912 0.37620 0.38336 0.38894 0.40935 0.41290 0.41654 0.42837 0.43211 0.44987 0.45119 0.47079 0.48414 0.51116 0.51934 0.53123 0.53999 0.54837 0.55341 0.59218 0.60687 0.61304 0.61699 0.63057 0.64371 0.64724 0.66406 0.69263 0.70655 0.72767 0.74167 0.75701 0.76775 0.77732 0.79485 0.81098 0.81681 0.82215 0.83044 0.84236 0.85714 0.86942 0.87923 0.90685 0.91635 0.93123 0.93779 0.96109 0.96935 0.97819 0.99839 1.01038 1.01543 1.04368 1.04861 1.06106 1.07105 1.09562 1.10728 1.11328 1.15151 1.16635 1.18205 1.23317 1.26838 1.29532 1.31130 1.33749 1.37205 1.42842 1.44041 1.53488 1.62986 1.67345 1.72992 1.76351 1.83216 22.32568 22.39778 22.44809 22.47494 22.49529 22.55119 22.57061 22.58778 22.61892 22.66753 22.75179 31.44443 31.50736 31.52388 41.42729 41.48676 41.52358 41.54418 41.58522 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 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.248515 -0.444975 -0.471904 -0.499482 -0.233033 -0.166434 -0.380387 -0.005770 -0.147636 -0.176641 -0.164497 -0.036871 -0.395455 0.363191 -0.204059 0.035750 -0.394368 -0.012140 -0.247379 0.283171 0.267836 0.241669 0.254598 0.258401 0.235508 0.310988 0.351977 0.388060 0.276608 0.343312 0.378944 0.239532 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 O O O O O N N N C C C C C C C C C C C -0.248515 -0.092998 -0.083843 -0.120538 -0.233033 -0.166434 -0.037075 -0.005770 0.135535 0.091196 0.077172 0.217727 0.098454 0.363191 0.106929 0.035750 -0.117760 -0.012140 -0.007848 0.00000 4.02566354e+00 6.94951156e-01 9.56408681e-01 1.98370622e+02 1.29267954e+01 1.37979196e+02 -8.62520481e+00 2.01902178e+01 1.20428048e+02 -16.4554 -12.9852 -7.5752 -3.1915 -0.0001 0.0004 0.0006 32.5627 66.3732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7758 32.4158 66.3118 81.3663 110.6113 122.9926 164.3847 186.4595 203.4617 227.1198 259.7711 270.2944 287.2324 299.3244 319.0047 330.8240 371.0685 395.2801 413.8669 448.5033 491.7436 496.9765 545.4946 555.2537 564.8278 594.5326 608.0715 647.2232 673.6585 706.8236 719.5348 737.6985 741.1318 779.2202 794.2543 803.5401 864.5765 872.1949 884.2997 887.4998 926.0347 941.6079 951.6197 967.3961 981.7527 1007.8542 1011.0927 1045.6419 1051.6407 1079.5535 1091.3864 1111.8110 1171.8906 1179.6946 1185.1380 1200.6592 1220.1975 1229.7939 1266.0224 1273.4922 1288.7350 1298.3375 1308.2368 1336.9094 1346.1724 1351.7672 1358.1588 1377.8876 1399.3606 1405.7169 1424.3057 1474.3339 1493.3200 1513.9115 1548.7353 1588.9936 1618.9044 2983.3243 3001.2148 3034.1068 3055.6994 3059.0376 3079.8186 3123.8840 3226.6759 3249.4875 3324.2870 3542.6088 3575.8898 3606.2158 5.7470 5.6353 6.4573 5.9611 6.2979 6.4405 3.8235 5.5454 5.4641 5.2610 4.4248 1.8865 3.1191 2.9183 3.6252 1.4618 3.1997 5.3205 5.9373 5.1444 9.5560 3.6352 4.6465 1.4670 3.7477 7.0829 4.2501 6.4444 7.4923 1.2150 2.9642 2.1454 2.4944 4.9540 4.7903 3.3201 4.7497 6.4504 1.3644 1.4648 3.4551 5.6972 7.5808 3.3036 2.5906 3.8291 3.3088 2.5483 2.1507 2.4944 2.0284 2.0132 1.2134 1.2489 1.9773 1.5437 1.7223 1.2725 1.2500 1.1808 1.6862 1.6476 1.3953 1.3689 1.4924 2.3817 1.4039 1.3589 2.8049 1.7899 1.4155 1.0840 4.3240 5.8766 4.6219 6.7786 11.8102 1.0859 1.0568 1.0864 1.0869 1.0941 1.1034 1.0925 1.0914 1.1070 1.0661 1.0792 1.0665 1.0671 0.0004 0.0035 0.0167 0.0233 0.0454 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