Gaussian 09 GINC-KIMIK2065 CBGUSER 000232972 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.2273999999999 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,13,14,12,11,15,10,16,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s5;s2s8;s6;s3;s4;s4;s5;s7;s9s10;s6;s12s15;s11;s13s19;s14;s17s21;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16112.inp" -scrdir="/scratch/" chk=000232972.chk nprocshared=4 mem=3GB #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 000232972 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 2 7 9 4 7 11 12 13 6 8 14 10 17 15 9 23 16 16 24 19 25 18 26 20 27 21 28 18 29 30 22 31 32 20 33 34 22 35 36 1.2537 1.4443 1.4443 1.4201 1.4429 1.4308 1.4313 1.4317 1.4201 1.4281 1.4319 1.4325 1.4308 1.3826 1.3809 1.0917 1.4347 1.3697 1.0899 1.3727 1.0921 1.3725 1.0896 1.3721 1.0889 1.3722 1.0894 1.4209 1.0916 1.0913 1.3726 1.0891 1.0897 1.425 1.089 1.089 1.426 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 7 3 3 12 6 6 8 5 5 10 1 1 3 5 5 9 2 2 8 6 6 16 3 3 19 4 4 18 4 4 20 5 5 21 7 7 18 9 9 10 6 6 22 12 12 15 11 11 20 13 13 19 14 14 22 17 17 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 9 7 11 11 12 13 13 8 14 14 10 17 17 3 15 15 9 23 23 8 16 16 16 24 24 19 25 25 18 26 26 20 27 27 21 28 28 18 29 29 10 30 30 22 31 31 15 32 32 20 33 33 19 34 34 22 35 35 21 36 36 117.6668 117.6762 118.0801 119.024 122.8951 119.8255 119.1964 120.978 119.4017 119.2036 121.3946 119.2798 119.1623 121.5578 115.7574 123.2446 120.8704 119.9219 119.2351 120.843 124.9747 114.0585 120.8817 120.8303 118.5552 120.6143 120.5263 118.7216 120.7513 120.6023 118.5909 120.8068 120.5156 118.5874 120.897 120.3791 118.6394 120.9816 120.1521 120.7251 119.1228 119.6824 118.6838 121.6339 120.406 118.6835 120.9105 120.4666 120.955 118.5781 120.4576 120.7723 118.7701 120.2797 120.9404 118.7799 120.4043 120.8922 118.7036 120.4447 120.8733 118.682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 1 1 7 7 11 11 4 4 11 11 4 4 7 7 3 3 13 13 3 3 12 12 8 8 14 14 6 6 14 14 6 6 8 8 5 5 17 17 5 5 10 10 1 1 3 3 5 5 23 23 2 2 8 8 6 6 24 24 3 3 25 25 4 4 26 26 4 4 27 27 5 5 28 28 7 7 29 29 6 6 31 31 11 11 33 33 14 14 35 35 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 2 7 7 9 9 4 4 4 4 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 8 8 8 8 14 14 14 14 10 10 10 10 17 17 17 17 15 15 15 15 9 9 9 9 16 16 16 16 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 20 20 20 20 22 22 22 22 9 3 15 8 16 12 13 12 13 1 15 1 15 19 25 19 25 18 26 18 26 20 27 20 27 10 17 10 17 9 23 9 23 21 28 21 28 16 24 16 24 22 31 22 31 18 29 18 29 2 16 2 16 10 30 10 30 9 30 9 30 20 33 20 33 15 32 15 32 19 34 19 34 22 35 22 35 12 32 12 32 21 36 21 36 13 34 13 34 17 36 17 36 -178.0576 -150.0003 34.082 27.7755 -155.5681 0.4963 -179.5235 -179.8114 0.1688 -176.1737 -0.1513 4.1467 -179.8309 -0.1356 179.5379 179.5411 -0.7854 -0.3443 179.662 179.6758 -0.3179 -0.0424 179.9122 179.9376 -0.1077 -0.2643 179.819 179.8842 -0.0325 0.4325 -179.6509 -179.7193 0.1972 0.0473 -179.9811 -179.8011 0.1705 -0.1769 179.9843 179.7378 -0.1011 0.0034 -179.9947 -179.9114 0.0906 175.3626 -4.5974 -0.3534 179.6865 176.2739 -0.1684 -3.6413 179.9164 -177.0818 2.9429 -0.274 179.7507 0.4444 -179.581 -179.7201 0.2545 -0.0258 179.944 -179.6926 0.2771 -0.1675 -179.9629 179.826 0.0306 -0.1201 179.9339 179.9263 -0.0197 -0.0324 179.9782 179.9967 0.0073 0.5188 -179.681 -179.5206 0.2797 0.0121 -179.9916 -179.9899 0.0064 0.156 -179.8968 -179.8143 0.1328 0.0025 -179.9938 179.9922 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10611 LenP2D= 33959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.08D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.01104 0.01651 0.01701 0.01704 0.01711 0.01718 0.01729 0.01808 0.01871 0.01884 0.01929 0.01940 0.01943 0.01963 0.01971 0.02030 0.02051 0.02070 0.02075 0.02077 0.02096 0.02103 0.02111 0.02119 0.02170 0.02171 0.02211 0.02243 0.02271 0.02272 0.02449 0.07503 0.13381 0.15495 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16010 0.16084 0.19173 0.22000 0.22009 0.22100 0.22360 0.22450 0.22772 0.23382 0.23887 0.24326 0.24599 0.24803 0.24919 0.25329 0.26645 0.30671 0.34146 0.34595 0.34637 0.34671 0.34710 0.34831 0.34850 0.34876 0.34894 0.34911 0.34922 0.34925 0.34930 0.34939 0.35232 0.36634 0.37536 0.38326 0.38636 0.38813 0.39048 0.39318 0.39637 0.39801 0.40491 0.40867 0.41078 0.41257 0.41831 0.43190 0.47285 0.47444 0.48519 0.48549 0.49121 0.49894 0.49932 0.54042 0.71792 RFO step: Lambda=-2.95524758D-08. 1 2 0.00076583 0.00000021 0.00000013 0.00000008 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 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 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 2.47692 2.70175 2.70310 2.74035 2.73885 2.70748 2.70617 2.71232 2.74661 2.69444 2.71727 2.71341 2.70695 2.66523 2.66033 2.06953 2.71620 2.62960 2.07141 2.64080 2.06533 2.64794 2.07228 2.63686 2.07213 2.63678 2.07207 2.68207 2.06760 2.06852 2.64097 2.07222 2.07004 2.70523 2.07061 2.07020 2.70806 2.06994 2.07029 2.00186 2.00701 2.06983 2.07461 2.13874 2.08397 2.07986 2.11936 2.08436 2.07378 2.12505 2.07403 2.07754 2.13161 2.02273 2.16235 2.09810 2.10335 2.10328 2.07656 2.19055 1.99859 2.09405 2.10804 2.07562 2.09952 2.10482 2.06059 2.11778 2.10773 2.07500 2.10045 2.10722 2.07242 2.10354 2.10831 2.07290 2.10197 2.10404 2.06406 2.11509 2.10254 2.05362 2.12703 2.10775 2.07551 2.09992 2.10271 2.09419 2.08629 2.10528 2.09337 2.08454 2.09458 2.09936 2.08924 2.09885 2.09840 2.08594 2.10015 2.09714 2.08589 3.14012 3.13911 -0.00329 -0.00308 3.13938 -0.00001 -3.14158 -3.14150 0.00011 3.14088 0.00007 -0.00081 3.14156 -0.00003 3.14150 -3.14153 0.00001 -0.00004 -3.14155 3.14153 0.00002 -0.00011 3.14149 3.14151 -0.00008 0.00000 3.14141 -3.14150 -0.00009 -0.00006 -3.14132 3.14144 0.00018 0.00005 -3.14158 -3.14145 0.00010 0.00012 3.14158 -3.14128 0.00018 0.00006 -3.14151 3.14146 -0.00011 -3.14082 0.00054 -0.00007 3.14129 -3.14068 0.00000 0.00059 3.14127 3.14090 -0.00060 0.00012 -3.14138 -0.00018 3.14132 3.14155 -0.00014 -0.00005 3.14150 -3.14159 -0.00003 0.00004 -3.14137 3.14154 0.00013 0.00002 -3.14155 -3.14158 0.00004 0.00002 -3.14153 -3.14153 0.00011 0.00002 3.14143 -3.14133 0.00007 0.00002 3.14156 3.14159 -0.00006 0.00007 -3.14156 -3.14149 0.00008 -0.00006 3.14159 3.14150 -0.00004 0.00001 0.00001 0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 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-0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00006 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00015 -0.00052 -0.00054 -0.00030 -0.00034 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00002 -0.00008 -0.00006 -0.00001 0.00001 0.00003 0.00005 0.00005 0.00004 0.00006 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00007 0.00004 0.00005 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 2.47692 2.70178 2.70320 2.74036 2.73888 2.70748 2.70616 2.71230 2.74664 2.69442 2.71725 2.71337 2.70694 2.66523 2.66033 2.06952 2.71618 2.62962 2.07141 2.64080 2.06532 2.64793 2.07228 2.63687 2.07213 2.63678 2.07206 2.68205 2.06760 2.06851 2.64096 2.07222 2.07004 2.70520 2.07061 2.07020 2.70804 2.06994 2.07029 2.00198 2.00722 2.06984 2.07458 2.13877 2.08395 2.07987 2.11937 2.08433 2.07377 2.12509 2.07404 2.07752 2.13162 2.02271 2.16239 2.09809 2.10337 2.10334 2.07648 2.19058 1.99856 2.09405 2.10805 2.07562 2.09951 2.10484 2.06062 2.11773 2.10774 2.07501 2.10043 2.10723 2.07245 2.10351 2.10833 2.07291 2.10194 2.10403 2.06406 2.11509 2.10253 2.05369 2.12696 2.10776 2.07553 2.09989 2.10272 2.09417 2.08630 2.10527 2.09335 2.08457 2.09458 2.09933 2.08928 2.09884 2.09838 2.08597 2.10015 2.09712 2.08592 3.13997 3.13859 -0.00383 -0.00338 3.13903 -0.00003 3.14157 -3.14149 0.00012 3.14084 0.00005 -0.00090 3.14149 -0.00005 3.14151 -3.14150 0.00006 0.00000 -3.14151 3.14158 0.00007 -0.00011 3.14150 3.14150 -0.00008 0.00002 3.14142 -3.14147 -0.00007 -0.00009 -3.14136 3.14140 0.00013 0.00004 3.14158 -3.14145 0.00009 0.00012 3.14158 -3.14128 0.00019 0.00004 -3.14153 3.14144 -0.00013 -3.14075 0.00058 -0.00003 3.14131 -3.14070 0.00002 0.00057 3.14130 3.14093 -0.00057 0.00011 -3.14138 -0.00018 3.14131 3.14154 -0.00016 -0.00004 3.14152 -3.14159 -0.00003 0.00002 -3.14137 3.14152 0.00014 0.00002 -3.14156 -3.14158 0.00002 0.00003 -3.14154 -3.14152 0.00011 0.00000 3.14138 -3.14133 0.00006 0.00002 3.14156 3.14159 -0.00005 0.00005 -3.14155 -3.14151 0.00008 -0.00006 3.14159 3.14151 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000009 0.003258 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.670813e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 2 7 9 4 7 11 12 13 6 8 14 10 17 15 9 23 16 16 24 19 25 18 26 20 27 21 28 18 29 30 22 31 32 20 33 34 22 35 36 1.3107 1.4297 1.4304 1.4501 1.4493 1.4327 1.432 1.4353 1.4534 1.4258 1.4379 1.4359 1.4325 1.4104 1.4078 1.0951 1.4373 1.3915 1.0961 1.3974 1.0929 1.4012 1.0966 1.3954 1.0965 1.3953 1.0965 1.4193 1.0941 1.0946 1.3975 1.0966 1.0954 1.4315 1.0957 1.0955 1.433 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 4 4 7 3 3 12 6 6 8 5 5 10 1 1 3 5 5 9 2 2 8 6 6 16 3 3 19 4 4 18 4 4 20 5 5 21 7 7 18 9 9 10 6 6 22 12 12 15 11 11 20 13 13 19 14 14 22 17 17 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 9 7 11 11 12 13 13 8 14 14 10 17 17 3 15 15 9 23 23 8 16 16 16 24 24 19 25 25 18 26 26 20 27 27 21 28 28 18 29 29 10 30 30 22 31 31 15 32 32 20 33 33 19 34 34 22 35 35 21 36 36 114.6983 114.9931 118.5926 118.8664 122.541 119.4025 119.1672 121.4304 119.4248 118.8186 121.7566 118.8334 119.0342 122.1324 115.8939 123.8938 120.2123 120.513 120.5091 118.9779 125.5092 114.5106 119.9802 120.782 118.9243 120.2938 120.5973 118.0629 121.3399 120.7639 118.889 120.3471 120.7348 118.7411 120.5241 120.7974 118.7684 120.4342 120.5526 118.2617 121.1858 120.4666 117.6637 121.8696 120.765 118.9181 120.3168 120.4761 119.9884 119.5354 120.6236 119.9411 119.4353 120.0108 120.2846 119.7047 120.255 120.2295 119.5155 120.3298 120.1574 119.5128 -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|-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 7 2 2 1 1 7 7 11 11 4 4 11 11 4 4 7 7 3 3 13 13 3 3 12 12 8 8 14 14 6 6 14 14 6 6 8 8 5 5 17 17 5 5 10 10 1 1 3 3 5 5 23 23 2 2 8 8 6 6 24 24 3 3 25 25 4 4 26 26 4 4 27 27 5 5 28 28 7 7 29 29 6 6 31 31 11 11 33 33 14 14 35 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 2 7 7 9 9 4 4 4 4 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 8 8 8 8 14 14 14 14 10 10 10 10 17 17 17 17 15 15 15 15 9 9 9 9 16 16 16 16 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 20 20 20 20 22 22 22 9 3 15 8 16 12 13 12 13 1 15 1 15 19 25 19 25 18 26 18 26 20 27 20 27 10 17 10 17 9 23 9 23 21 28 21 28 16 24 16 24 22 31 22 31 18 29 18 29 2 16 2 16 10 30 10 30 9 30 9 30 20 33 20 33 15 32 15 32 19 34 19 34 22 35 22 35 12 32 12 32 21 36 21 36 13 34 13 34 17 36 17 179.9157 179.8579 -0.1886 -0.1765 179.8732 -0.0005 180.0009 -179.9949 0.0065 179.9592 0.0038 -0.0467 179.998 -0.002 179.9946 -179.9961 0.0005 -0.0024 -179.9974 179.9961 0.0012 -0.006 179.9941 179.9954 -0.0044 0.0001 179.9897 -179.995 -0.0054 -0.0035 -179.9845 179.9914 0.0104 0.0031 180.0006 -179.9918 0.0056 0.0069 179.9993 -179.9823 0.0101 0.0034 -179.9953 179.9926 -0.0061 -179.9558 0.031 -0.0042 179.9827 -179.9477 0.0001 0.0336 179.9814 179.9602 -0.0346 0.0069 -179.9879 -0.0104 179.9842 179.9973 -0.0081 -0.0031 179.9947 -179.9997 -0.0019 0.0021 -179.9874 179.997 0.0075 0.0009 -179.9975 -179.9992 0.0024 0.0013 -179.9965 -179.9961 0.006 0.0013 179.9908 -179.9852 0.0043 0.001 179.9979 179.9997 -0.0034 0.0037 -179.9979 -179.9941 0.0043 -0.0034 179.9996 179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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0.17260 0.21487 1.17435 0.81404 0.75416 0.53887 0.93355 0.90390 0.79097 0.09518 0.12493 0.22159 1.17437 0.81400 0.75348 0.55681 0.93407 0.87187 0.81803 0.05929 0.18956 0.20322 1.17435 0.81400 0.75432 0.52898 0.91650 0.88229 0.83117 0.08659 0.19370 0.22503 1.17437 0.81411 0.75410 0.51963 0.91658 0.92162 0.78945 -0.03746 0.14077 0.22640 1.17438 0.81411 0.75508 0.51957 0.91749 0.92020 0.78423 -0.03411 0.15609 0.23115 1.17438 0.81412 0.75516 0.51776 0.92398 0.91519 0.78420 0.04465 0.10175 0.20882 1.17438 0.81412 0.75482 0.52063 0.92985 0.87353 0.82007 0.01136 0.16634 0.17888 1.17438 0.81412 0.75562 0.52055 0.94253 0.86389 0.81471 0.15568 0.06050 0.13656 0.51207 0.21513 0.51830 0.23955 0.51293 0.21337 0.51865 0.23809 0.51929 0.23894 0.51868 0.23588 0.51237 0.22327 0.51318 0.22948 0.51897 0.23714 0.51813 0.24895 0.51899 0.24741 0.51919 0.24875 0.51883 0.24731 0.51886 0.24763 -0.3932 -0.3383 0.1542 0.5412 -97.6348 -116.2878 -127.7517 1.0582 3.0153 -0.7921 16.2567 -2.3964 -13.8603 1.0582 3.0153 -0.7921 -1.9506 -0.0457 0.4544 13.4496 -8.4453 -3.6631 -9.6960 6.4271 -3.7391 47.7469 -9916.3580 -1534.0345 -540.2553 240.3719 103.6497 166.5168 -10.5501 -23.4704 -62.5956 -2014.8392 -2096.6172 -321.9111 -53.1838 -27.3571 69.4669 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 0 268.2273999999999 AuxInfo=1/0/N:22,21,20,19,18,17,13,14,12,11,15,10,16,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s5;s2s8;s6;s3;s4;s4;s5;s7;s9s10;s6;s12s15;s11;s13s19;s14;s17s21;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.310729 0.000000 2.440176 3.610684 0.000000 3.769740 4.800289 1.450130 0.000000 4.225594 3.808169 6.458693 7.888373 0.000000 5.048163 4.280246 7.433257 8.812933 1.453444 0.000000 1.429706 2.308267 1.449338 2.493018 5.654240 6.426352 0.000000 2.802222 2.523339 5.050914 6.472433 1.425835 2.486310 4.231733 0.000000 2.312669 1.430421 4.752629 6.061200 2.460321 2.855158 3.612289 1.407784 0.000000 4.763210 3.707025 7.202709 8.482023 2.487401 1.435873 6.002454 2.846445 2.455721 0.000000 2.845453 4.155128 1.432739 2.482273 6.163096 7.339574 2.527302 4.856885 4.968696 7.388552 0.000000 4.275130 5.005295 2.488504 1.432043 8.500661 9.240618 2.846911 7.077099 6.395904 8.693031 3.788768 0.000000 4.928412 6.073043 2.488314 1.435298 8.842441 9.889332 3.803186 7.463266 7.240599 9.690965 2.841319 2.500893 0.000000 5.177458 5.023639 7.158652 8.608775 1.437917 2.488967 6.587715 2.501747 3.785038 3.794596 6.588927 9.394079 9.393226 0.000000 2.506427 2.763962 2.479309 2.853569 6.512200 7.040275 1.410381 5.140085 4.194378 6.344512 3.804173 2.448498 4.288828 7.608291 0.000000 3.590006 2.412053 5.998132 7.212161 2.850022 2.458285 4.719549 2.463757 1.437349 1.391524 6.355641 7.341773 8.475034 4.287577 4.967539 0.000000 6.453878 5.712648 8.810714 10.207574 2.487034 1.432454 7.845226 3.786736 4.287304 2.510301 8.625701 10.667293 11.245718 2.841799 8.471926 3.777371 0.000000 3.792502 4.182030 2.861320 2.463125 7.905892 8.459511 2.457364 6.516891 5.612246 7.745305 4.293627 1.401232 3.780582 8.957986 1.419289 6.361486 9.891208 0.000000 4.242883 5.552332 2.458420 2.844910 7.339156 8.590839 3.798258 6.106624 6.335322 8.730868 1.397449 4.276857 2.448379 7.588660 4.937421 7.736390 9.823494 5.127181 0.000000 5.118068 6.383797 2.855939 2.460532 8.611266 9.796798 4.304739 7.314585 7.358827 9.802514 2.457703 3.774222 1.395366 8.955229 5.137691 8.702653 11.080352 4.923653 1.431549 0.000000 6.524958 6.254986 8.551802 10.001853 2.463546 2.853925 7.945632 3.773412 4.923837 4.289476 7.974421 10.766487 10.785349 1.395323 8.913319 5.125155 2.455482 10.284080 8.941527 10.322156 0.000000 7.075517 6.546476 9.297301 10.733650 2.853581 2.460300 8.502230 4.279268 5.127241 3.783517 8.900537 11.349125 11.645075 2.452649 9.298066 4.918548 1.397540 10.706898 9.978741 11.314620 1.433041 0.000000 2.515044 2.776867 4.413194 5.862582 2.194953 3.485606 3.878961 1.095146 2.162187 3.941353 3.979302 6.652548 6.710803 2.752796 5.014484 3.451236 4.677761 6.301451 5.145752 6.420189 4.141641 4.936067 0.000000 5.722348 4.574475 8.147931 9.374699 3.478150 2.187632 6.882117 3.942583 3.452826 1.096144 8.418706 9.474181 10.630090 4.672606 7.067218 2.162570 2.739682 8.432891 9.775931 10.809556 4.928578 4.130937 5.037494 0.000000 2.467811 3.728896 2.172676 3.463944 5.171273 6.415137 2.738617 3.932273 4.266819 6.603712 1.092923 4.657291 3.934159 5.516832 4.140549 5.696546 7.652265 4.920365 2.176256 3.457229 6.896842 7.857980 2.976341 7.667131 0.000000 5.371580 6.080768 3.477478 2.184180 9.597152 10.329445 3.943516 8.173392 7.480874 9.753175 4.663395 1.096605 2.723164 10.480876 3.444295 8.391046 11.757544 2.172253 4.909498 4.113006 11.856358 12.445726 7.735106 10.507934 5.610688 0.000000 5.900730 6.979607 3.476747 2.185411 9.898734 10.909291 4.675536 8.507286 8.209412 10.645809 3.937825 2.721815 1.096525 10.479857 4.916175 9.391502 12.280800 4.117705 3.448259 2.168789 11.873125 12.714026 7.784587 11.553482 5.030633 2.482911 0.000000 5.035628 5.163595 6.733231 8.170873 2.188037 3.478827 6.376913 2.727655 4.129414 4.671445 5.977937 9.090873 8.817017 1.096492 7.535817 4.925541 3.938286 8.815302 6.844794 8.248381 2.167768 3.451145 2.521508 5.626767 4.885778 10.155661 9.912778 0.000000 2.734843 2.443932 3.460508 3.947608 6.239203 6.550616 2.155838 4.964364 3.801301 5.680141 4.679249 3.444776 5.382814 7.465929 1.094127 4.288889 7.963863 2.195383 5.904213 6.202704 8.694232 8.914462 5.075767 6.289945 4.829455 4.355738 5.996116 7.552286 0.000000 3.864922 2.560603 6.122505 7.189072 3.943790 3.463045 4.731962 3.436375 2.173730 2.177835 6.709522 7.102915 8.534753 5.381593 4.659890 1.094614 4.683599 5.977817 8.106884 8.932721 6.201476 5.909011 4.327287 2.522456 6.199469 8.098493 9.370714 5.996237 3.802256 0.000000 7.190721 6.309823 9.598736 10.960449 3.477724 2.184844 8.536847 4.666834 4.926347 2.738422 9.522907 11.312701 12.064326 3.938373 9.025551 4.123609 1.096574 10.438081 10.762994 11.980442 3.452810 2.168583 5.632292 2.509819 8.586772 12.390576 13.075359 5.034860 8.409277 4.852814 0.000000 4.680337 4.844805 3.956717 3.455200 8.642921 9.056850 3.443956 7.295225 6.258404 8.204605 5.389042 2.167438 4.665565 9.776722 2.178796 6.813814 10.477183 1.095418 6.196139 5.896954 11.066665 11.385567 7.192131 8.782296 5.999252 2.502795 4.817382 9.713625 2.525901 6.269435 10.935117 0.000000 4.886496 6.186434 3.451447 3.940574 7.426639 8.766923 4.687547 6.324377 6.776591 9.078543 2.163783 5.372555 3.434328 7.465899 5.917256 8.208470 9.905388 6.198869 1.095722 2.188987 8.761494 9.906256 5.281483 10.153559 2.512830 5.986770 4.346281 6.608598 6.833154 8.696830 10.899227 7.275336 0.000000 6.184217 7.461396 3.951346 3.455540 9.526718 10.759294 5.400234 8.272993 8.396735 10.828476 3.443269 4.663298 2.165394 9.768207 6.207624 9.758827 12.008919 5.900343 2.191735 1.095503 11.110413 12.167609 7.332100 11.849546 4.356689 4.817918 2.504749 8.992101 7.280741 10.015192 12.937172 6.822991 2.512887 0.000000 7.323324 7.180887 9.196695 10.641866 3.458005 3.949184 8.720734 4.663150 5.902064 5.384816 8.479985 11.500326 11.318393 2.164655 9.769952 6.196661 3.440522 11.111557 9.324319 10.736791 1.095365 2.190910 4.849951 6.005761 7.387960 12.579001 12.413856 2.502228 9.624597 7.279198 4.348878 11.940287 9.020091 11.449822 0.000000 8.170766 7.622985 10.388026 11.826076 3.949056 3.454003 9.597112 5.374790 6.198461 4.673016 9.965535 12.443957 12.724703 3.437957 10.379777 5.896008 2.166035 11.791140 11.015932 12.366456 2.191034 1.095551 6.013903 4.837579 8.913302 13.540545 13.796939 4.347933 9.971727 6.839579 2.501450 12.455032 10.900926 13.200244 2.512371 0.000000 0.7140438 0.1194259 0.1023140 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10597 LenP2D= 33904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.06D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -878.535956137620 -878.511192911448 0.024763226172 -878.391760995821 0.119431915627 -878.751361586909 -0.359600591088 -878.796789532483 -0.045427945574 -878.810576212903 -0.013786680420 -878.813430097168 -0.002853884265 -878.813779198960 -0.000349101791 -878.813831860886 -0.000052661926 -878.813837952679 -0.000006091793 -878.813833477967 0.000004474712 -878.813845195385 -0.000011717419 -878.813841174530 0.000004020855 -878.813845922378 -0.000004747848 -878.813846063373 -0.000000140995 -878.813846064346 -0.000000000973 -878.813846064400 -0.000000000054 -878.813846064415 -0.000000000015 -878.813846064 18 8.751562222030e+02 -5.020761122231e+03 1.777376377418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54708783e-01 -1.33116398e-01 6.06853370e-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 33 34 35 36 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032140270 -0.045413314 0.008644012 -0.029277945 0.045017733 -0.013455429 -0.014003570 -0.001907719 0.000631692 0.016021901 0.001970913 0.001926095 0.010950033 -0.009873076 0.009032877 -0.010338703 0.010401942 -0.009750375 -0.015782546 -0.012637348 -0.005177228 -0.006864803 -0.012140736 0.006457568 0.016005191 0.012615278 -0.004814736 -0.015281823 -0.001585750 -0.002738298 -0.016843989 0.010330121 0.003450861 0.011739374 -0.012079365 -0.004438329 0.004460415 0.013699007 0.006019277 0.015373281 0.001613911 0.001875261 0.002258900 0.015104038 0.004838566 0.014171481 0.003008297 0.002670998 0.008534470 0.012503691 -0.007567827 -0.010739589 0.014239673 0.004721311 0.009990049 -0.011951952 -0.004754860 -0.001261160 -0.015460287 -0.006758264 -0.015709240 -0.004930040 0.000742427 -0.010982103 -0.011421597 0.006589866 0.003478476 -0.000399616 0.001408198 -0.002097555 0.002606167 -0.002551357 -0.001353417 0.001108549 0.000543121 0.004529057 0.000720833 0.000764885 0.004988616 0.000886289 0.000682043 0.002304540 -0.003090043 0.002742329 -0.004035655 -0.000501777 -0.000091838 0.002440166 0.001223489 0.000299546 -0.002765755 0.003042951 -0.002769381 0.002121223 0.002955828 0.001681686 -0.002278120 -0.003654182 -0.001525855 0.003820609 -0.002611404 -0.000776970 -0.001309429 -0.003559333 0.002379527 -0.004402649 0.000168827 -0.000931398 0.045413314 0.010683113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.825249184240 -878.825544738067 -0.000295553827 -878.825546658105 -0.000001920038 -878.825664900071 -0.000118241966 -878.825677125189 -0.000012225118 -878.825663536876 0.000013588312 -878.825678736340 -0.000015199463 -878.825679482319 -0.000000745979 -878.825679483337 -0.000000001018 -878.825679483502 -0.000000000166 -878.825679483545 -0.000000000043 -878.825679483598 -0.000000000053 -878.825679484 12 8.743246444320e+02 -5.004271725589e+03 1.769681397579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.036463 -14.036344 -9.938855 -9.938636 -9.925557 -9.925179 -9.923009 -9.922792 -9.916715 -9.915442 -9.914884 -9.914048 -9.913566 -9.913308 -9.913053 -9.912600 -9.911653 -9.910965 -9.910931 -9.910577 -9.910184 -9.904713 -0.939168 -0.806827 -0.798513 -0.764744 -0.748210 -0.725705 -0.707207 -0.688910 -0.677459 -0.665254 -0.651520 -0.621463 -0.576233 -0.563852 -0.560580 -0.548131 -0.545323 -0.513708 -0.473535 -0.468709 -0.462871 -0.457280 -0.449265 -0.431718 -0.409061 -0.406770 -0.396263 -0.393534 -0.382604 -0.382425 -0.379070 -0.375533 -0.368080 -0.359097 -0.357275 -0.345437 -0.340613 -0.334170 -0.323672 -0.308473 -0.301907 -0.300564 -0.297997 -0.293319 -0.288714 -0.265988 -0.256093 -0.228567 -0.227552 -0.206183 -0.190364 -0.178298 -0.122515 -0.072791 -0.059996 -0.046140 -0.035464 -0.013629 0.003650 0.046678 0.057352 0.092732 0.100764 0.106359 0.110981 0.112938 0.122492 0.126082 0.126802 0.130408 0.131139 0.136937 0.138353 0.143595 0.156766 0.166928 0.172613 0.178592 0.186484 0.196047 0.202129 0.213614 0.214732 0.221049 0.225697 0.238566 0.240903 0.245850 0.256040 0.258469 0.260924 0.262488 0.267441 0.277212 0.286218 0.292513 0.295691 0.299198 0.307304 0.310095 0.326267 0.331630 0.335830 0.340019 0.342951 0.346105 0.346600 0.352942 0.355807 0.356560 0.357737 0.362805 0.364157 0.369903 0.375426 0.377298 0.383408 0.390065 0.394874 0.395287 0.396526 0.401354 0.404224 0.409030 0.412113 0.414797 0.419334 0.422941 0.424807 0.429897 0.433555 0.436485 0.446529 0.454874 0.463227 0.475897 0.487729 0.489265 0.501620 0.501956 0.539283 0.550912 0.555059 0.563927 0.568203 0.578763 0.586754 0.598152 0.615986 0.623302 0.630740 0.632259 0.635534 0.635920 0.649478 0.662360 0.680037 0.685854 0.706742 0.715433 0.723278 0.757307 0.762073 0.772743 0.787658 0.803391 0.820916 0.874888 0.896435 0.916888 0.922973 0.942825 0.953781 0.957566 0.969855 0.977261 0.985224 0.992053 0.996508 1.003071 1.013804 1.035759 1.064764 1.074483 1.124648 1.126704 1.127876 1.156159 1.168958 1.169769 1.208591 1.218963 1.231037 1.234216 1.267183 1.287844 1.325850 1.341222 1.427732 1.439150 1.462188 1.474946 1.502212 1.582235 22.250791 22.259180 22.467143 22.470836 22.559487 22.561822 22.570503 22.572949 22.584935 22.606090 22.659898 22.666640 22.683646 22.689615 22.714466 22.733273 22.754196 22.759300 22.782234 22.790000 31.485366 31.608985 22.046072 22.044431 15.953556 15.954430 15.953850 15.953548 15.953666 15.953056 15.954368 15.955889 15.955447 15.955153 15.955032 15.954589 15.954184 15.953113 15.954343 15.953843 15.955247 15.955332 15.955802 15.954161 2.084435 1.522068 1.500474 1.598915 1.528885 1.643197 1.610327 1.677465 1.646023 1.665152 1.696419 1.730369 1.557506 1.506594 1.503216 1.521610 1.376324 1.531314 1.552858 1.126530 1.176940 1.358647 1.296987 1.388116 1.379090 1.282531 1.436964 1.346986 1.183876 1.287168 1.304953 1.366487 1.408597 1.339131 0.924460 1.431593 1.076147 1.382100 1.628352 1.548167 1.035824 1.461839 1.526552 1.541937 1.073697 1.109958 1.167467 1.197697 1.212489 1.224473 1.320239 1.984062 1.646330 1.413010 1.488495 1.434714 1.542291 1.429052 1.620230 1.636652 1.762312 1.291326 1.206428 1.232493 1.183839 1.203612 1.258323 1.713628 1.145609 1.236210 1.170382 1.867468 1.222312 1.161686 1.428884 1.315027 1.843471 1.427342 1.286061 1.581126 1.517338 1.248136 1.330576 1.107352 1.130401 1.169631 1.390817 1.292576 1.369595 1.274850 1.464666 1.273211 1.668552 1.651459 1.641414 1.318310 1.309855 1.449903 1.337293 1.396858 1.991134 1.762326 1.862773 1.981681 1.464006 1.454981 1.989019 1.532853 1.407304 1.726979 1.762487 1.403872 2.088786 2.056354 1.672260 1.436045 1.724439 1.649974 1.548696 2.003710 2.247841 1.521527 1.481335 2.010226 2.161448 2.191145 1.484533 2.256058 1.504046 2.530325 2.090586 1.494294 2.063455 1.884938 2.004509 2.064706 1.534978 2.184184 2.188014 1.554403 1.506568 1.546475 2.300399 2.298085 2.651936 2.349150 2.424132 2.346112 2.473730 2.223363 3.049589 3.076587 1.943610 2.597285 1.970502 2.923292 2.614195 2.671852 2.585956 2.727967 2.444664 2.077447 2.201154 1.839992 2.078328 2.206301 2.280035 2.644081 2.898124 2.847350 2.893332 2.906614 2.940111 2.934022 2.908133 2.950467 2.877356 2.874391 2.944147 2.871954 2.933904 2.933025 2.931468 2.623673 2.646197 2.730561 2.909224 2.657748 2.657040 2.768992 2.824707 2.641602 3.050055 2.819192 2.830531 2.723950 2.751808 2.791338 2.877224 3.006053 2.886777 2.973567 3.844380 4.158683 57.412024 57.413672 57.407293 57.406720 57.412662 57.400089 57.399575 57.409410 57.400754 57.407088 57.403054 57.403570 57.403769 57.403234 57.398778 57.398650 57.389290 57.388968 57.377706 57.377618 80.093545 80.041209 8.743246444320D+02 PT4720.100S 2017-12-15T02:14:13.000+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 33 34 35 36 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.106532 -0.086555 0.166844 0.424011 0.384477 0.371837 0.081214 -0.508625 0.173841 -0.391470 -0.370450 -0.447355 -0.423469 -0.404944 -0.351554 -0.374687 -0.406930 -0.219575 -0.238187 -0.240026 -0.243984 -0.238557 0.272802 0.242149 0.273706 0.243260 0.241768 0.245441 0.264363 0.257347 0.243895 0.232923 0.233593 0.232063 0.233857 0.233507 0.00000 -9.92518 -9.92301 -9.92279 -9.91672 -9.91544 -9.91488 -9.91405 -9.91357 -9.91331 -9.91305 -9.91260 -9.91165 -9.91096 -9.91093 -9.91058 -9.91018 -9.90471 -0.93917 -0.80683 -0.79851 -0.76474 -0.74821 -0.72571 -0.70721 -0.68891 -0.67746 -0.66525 -0.65152 -0.62146 -0.57623 -0.56385 -0.56058 -0.54813 -0.54532 -0.51371 -0.47353 -0.46871 -0.46287 -0.45728 -0.44927 -0.43172 -0.40906 -0.40677 -0.39626 -0.39353 -0.38260 -0.38242 -0.37907 -0.37553 -0.36808 -0.35910 -0.35728 -0.34544 -0.34061 -0.33417 -0.32367 -0.30847 -0.30191 -0.30056 -0.29800 -0.29332 -0.28871 -0.26599 -0.25609 -0.22857 -0.22755 -0.20618 -0.19036 -0.17830 -0.12251 -0.07279 -0.06000 -0.04614 -0.03546 -0.01363 0.00365 0.04668 0.05735 0.09273 0.10076 0.10636 0.11098 0.11294 0.12249 0.12608 0.12680 0.13041 0.13114 0.13694 0.13835 0.14360 0.15677 0.16693 0.17261 0.17859 0.18648 0.19605 0.20213 0.21361 0.21473 0.22105 0.22570 0.23857 0.24090 0.24585 0.25604 0.25847 0.26092 0.26249 0.26744 0.27721 0.28622 0.29251 0.29569 0.29920 0.30730 0.31009 0.32627 0.33163 0.33583 0.34002 0.34295 0.34610 0.34660 0.35294 0.35581 0.35656 0.35774 0.36281 0.36416 0.36990 0.37543 0.37730 0.38341 0.39007 0.39487 0.39529 0.39653 0.40135 0.40422 0.40903 0.41211 0.41480 0.41933 0.42294 0.42481 0.42990 0.43356 0.43648 0.44653 0.45487 0.46323 0.47590 0.48773 0.48927 0.50162 0.50196 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EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,13,14,12,11,15,10,16,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s5;s2s8;s6;s3;s4;s4;s5;s7;s9s10;s6;s12s15;s11;s13s19;s14;s17s21;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16820.inp" -scrdir="/scratch/" chk=000232972-Freq.chk nprocshared=4 mem=3GB #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 000232972 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000035 0.020267 0.008209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.4400173458 248 584 248 74 74 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 36 36 36 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 0 268.2273999999999 AuxInfo=1/0/N:22,21,20,19,18,17,13,14,12,11,15,10,16,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s5;s2s8;s6;s3;s4;s4;s5;s7;s9s10;s6;s12s15;s11;s13s19;s14;s17s21;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.310729 0.000000 2.440176 3.610684 0.000000 3.769740 4.800289 1.450131 0.000000 4.225595 3.808169 6.458693 7.888373 0.000000 5.048163 4.280246 7.433257 8.812933 1.453444 0.000000 1.429705 2.308267 1.449338 2.493018 5.654240 6.426352 0.000000 2.802223 2.523339 5.050914 6.472434 1.425835 2.486310 4.231733 0.000000 2.312670 1.430421 4.752629 6.061201 2.460321 2.855157 3.612289 1.407785 0.000000 4.763210 3.707024 7.202709 8.482023 2.487402 1.435874 6.002454 2.846445 2.455720 0.000000 2.845454 4.155128 1.432739 2.482274 6.163096 7.339574 2.527303 4.856886 4.968697 7.388552 0.000000 4.275130 5.005296 2.488505 1.432043 8.500661 9.240618 2.846911 7.077100 6.395904 8.693032 3.788769 0.000000 4.928412 6.073042 2.488314 1.435297 8.842441 9.889331 3.803185 7.463266 7.240599 9.690965 2.841319 2.500892 0.000000 5.177459 5.023639 7.158652 8.608776 1.437917 2.488967 6.587716 2.501747 3.785038 3.794596 6.588927 9.394079 9.393226 0.000000 2.506426 2.763963 2.479309 2.853569 6.512200 7.040275 1.410381 5.140086 4.194378 6.344512 3.804173 2.448498 4.288827 7.608292 0.000000 3.590006 2.412053 5.998131 7.212161 2.850023 2.458286 4.719549 2.463757 1.437349 1.391524 6.355641 7.341773 8.475034 4.287578 4.967539 0.000000 6.453877 5.712647 8.810713 10.207574 2.487033 1.432454 7.845226 3.786735 4.287303 2.510302 8.625700 10.667293 11.245717 2.841798 8.471926 3.777371 0.000000 3.792502 4.182030 2.861321 2.463125 7.905893 8.459511 2.457364 6.516891 5.612247 7.745305 4.293628 1.401232 3.780581 8.957986 1.419289 6.361486 9.891208 0.000000 4.242883 5.552332 2.458419 2.844911 7.339156 8.590839 3.798258 6.106623 6.335322 8.730867 1.397449 4.276858 2.448380 7.588660 4.937421 7.736389 9.823493 5.127182 0.000000 5.118068 6.383797 2.855939 2.460532 8.611266 9.796797 4.304739 7.314585 7.358828 9.802513 2.457703 3.774222 1.395366 8.955229 5.137691 8.702653 11.080352 4.923653 1.431549 0.000000 6.524958 6.254986 8.551802 10.001853 2.463546 2.853925 7.945632 3.773411 4.923836 4.289477 7.974421 10.766487 10.785348 1.395323 8.913319 5.125156 2.455481 10.284080 8.941526 10.322156 0.000000 7.075517 6.546475 9.297300 10.733649 2.853581 2.460299 8.502230 4.279267 5.127240 3.783517 8.900536 11.349125 11.645074 2.452648 9.298066 4.918548 1.397540 10.706898 9.978740 11.314619 1.433041 0.000000 2.515044 2.776866 4.413193 5.862582 2.194954 3.485606 3.878961 1.095147 2.162187 3.941353 3.979302 6.652548 6.710802 2.752797 5.014484 3.451236 4.677760 6.301451 5.145752 6.420188 4.141641 4.936067 0.000000 5.722348 4.574475 8.147932 9.374700 3.478151 2.187632 6.882118 3.942583 3.452826 1.096145 8.418707 9.474182 10.630090 4.672606 7.067219 2.162571 2.739682 8.432892 9.775931 10.809556 4.928578 4.130936 5.037495 0.000000 2.467811 3.728896 2.172675 3.463944 5.171273 6.415137 2.738617 3.932273 4.266819 6.603712 1.092922 4.657290 3.934158 5.516833 4.140548 5.696546 7.652265 4.920364 2.176255 3.457228 6.896842 7.857980 2.976341 7.667131 0.000000 5.371579 6.080768 3.477479 2.184179 9.597152 10.329445 3.943515 8.173392 7.480875 9.753174 4.663395 1.096604 2.723163 10.480876 3.444294 8.391045 11.757543 2.172253 4.909498 4.113006 11.856358 12.445725 7.735106 10.507934 5.610687 0.000000 5.900729 6.979607 3.476747 2.185410 9.898734 10.909291 4.675536 8.507286 8.209412 10.645808 3.937825 2.721815 1.096526 10.479857 4.916175 9.391502 12.280800 4.117705 3.448260 2.168789 11.873125 12.714026 7.784587 11.553483 5.030632 2.482911 0.000000 5.035629 5.163594 6.733230 8.170874 2.188037 3.478826 6.376913 2.727654 4.129414 4.671445 5.977937 9.090873 8.817017 1.096492 7.535817 4.925541 3.938286 8.815302 6.844794 8.248381 2.167768 3.451144 2.521508 5.626767 4.885779 10.155661 9.912778 0.000000 2.734843 2.443932 3.460509 3.947609 6.239203 6.550616 2.155838 4.964364 3.801301 5.680140 4.679249 3.444777 5.382814 7.465929 1.094128 4.288889 7.963863 2.195383 5.904214 6.202704 8.694231 8.914462 5.075766 6.289945 4.829455 4.355738 5.996116 7.552286 0.000000 3.864921 2.560603 6.122504 7.189072 3.943790 3.463045 4.731961 3.436375 2.173729 2.177834 6.709521 7.102915 8.534751 5.381593 4.659889 1.094614 4.683599 5.977816 8.106884 8.932720 6.201476 5.909011 4.327287 2.522457 6.199468 8.098492 9.370714 5.996237 3.802255 0.000000 7.190721 6.309823 9.598736 10.960449 3.477724 2.184844 8.536847 4.666834 4.926347 2.738422 9.522906 11.312701 12.064325 3.938372 9.025551 4.123610 1.096574 10.438081 10.762994 11.980441 3.452810 2.168583 5.632292 2.509819 8.586772 12.390575 13.075359 5.034860 8.409277 4.852814 0.000000 4.680337 4.844805 3.956718 3.455200 8.642922 9.056850 3.443956 7.295226 6.258405 8.204605 5.389043 2.167439 4.665564 9.776722 2.178796 6.813814 10.477183 1.095418 6.196140 5.896955 11.066665 11.385566 7.192131 8.782296 5.999251 2.502795 4.817383 9.713625 2.525901 6.269434 10.935116 0.000000 4.886497 6.186434 3.451446 3.940574 7.426640 8.766923 4.687548 6.324377 6.776592 9.078543 2.163783 5.372556 3.434328 7.465899 5.917256 8.208470 9.905387 6.198869 1.095722 2.188987 8.761494 9.906256 5.281483 10.153560 2.512830 5.986770 4.346281 6.608598 6.833155 8.696830 10.899227 7.275337 0.000000 6.184216 7.461396 3.951346 3.455539 9.526717 10.759293 5.400234 8.272993 8.396735 10.828476 3.443269 4.663298 2.165395 9.768207 6.207623 9.758826 12.008918 5.900343 2.191735 1.095503 11.110412 12.167608 7.332099 11.849546 4.356688 4.817918 2.504749 8.992100 7.280741 10.015191 12.937171 6.822991 2.512886 0.000000 7.323324 7.180887 9.196695 10.641866 3.458005 3.949184 8.720735 4.663149 5.902063 5.384816 8.479985 11.500326 11.318393 2.164654 9.769952 6.196662 3.440521 11.111557 9.324318 10.736791 1.095365 2.190910 4.849951 6.005762 7.387960 12.579001 12.413856 2.502227 9.624596 7.279198 4.348877 11.940287 9.020091 11.449822 0.000000 8.170766 7.622985 10.388026 11.826077 3.949056 3.454004 9.597112 5.374790 6.198461 4.673017 9.965535 12.443958 12.724703 3.437957 10.379778 5.896008 2.166035 11.791141 11.015932 12.366456 2.191035 1.095552 6.013904 4.837579 8.913303 13.540545 13.796940 4.347933 9.971727 6.839579 2.501450 12.455032 10.900927 13.200244 2.512370 0.000000 C20H14N2 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 0 268.2273999999999 AuxInfo=1/0/N:22,21,20,19,18,17,13,14,12,11,15,10,16,8,6,4,5,9,3,7,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:36N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s5;s2s8;s6;s3;s4;s4;s5;s7;s9s10;s6;s12s15;s11;s13s19;s14;s17s21;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7140437 0.1194259 0.1023140 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= 12880 NPrTT= 66934 LenC2= 10597 LenP2D= 33904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.06D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -878.568845457287 -878.532652918935 0.036192538352 -878.669825629756 -0.137172710821 -878.500966741938 0.168858887818 -878.806987265652 -0.306020523714 -878.807780194977 -0.000792929326 -878.824062118876 -0.016281923899 -878.825628973584 -0.001566854708 -878.825738604440 -0.000109630855 -878.825758903209 -0.000020298769 -878.825699539059 0.000059364150 -878.825714641737 -0.000015102678 -878.825700881666 0.000013760071 -878.825716190260 -0.000015308594 -878.825717001769 -0.000000811509 -878.825717004842 -0.000000003072 -878.825717005508 -0.000000000667 -878.825717005613 -0.000000000105 -878.825717005621 -0.000000000008 -878.825717006 19 8.743242709220e+02 -5.004270797833e+03 1.769680792560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.71D+03 4.32D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 4.67D+02 3.67D+00. 108 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.90D+00 2.12D-01. 108 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.48D-03 2.82D-03. 88 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.48D-07 3.75D-05. 17 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.98D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 8.96D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 543.852 -18.547 278.049 0.085 0.025 85.007 1109.813 -72.094 656.849 0.377 0.122 128.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3572.600S 2017-12-15T02:29:24.000+01:00 -14.03646 -14.03635 -9.93886 -9.93864 -9.92556 -9.92518 -9.92302 -9.92280 -9.91673 -9.91545 -9.91490 -9.91405 -9.91357 -9.91331 -9.91306 -9.91261 -9.91166 -9.91098 -9.91094 -9.91059 -9.91020 -9.90472 -0.93917 -0.80683 -0.79852 -0.76475 -0.74822 -0.72571 -0.70721 -0.68891 -0.67746 -0.66526 -0.65152 -0.62147 -0.57624 -0.56386 -0.56058 -0.54813 -0.54533 -0.51371 -0.47354 -0.46871 -0.46288 -0.45728 -0.44927 -0.43172 -0.40906 -0.40677 -0.39627 -0.39354 -0.38261 -0.38243 -0.37907 -0.37554 -0.36808 -0.35910 -0.35729 -0.34544 -0.34062 -0.33417 -0.32368 -0.30848 -0.30192 -0.30057 -0.29800 -0.29332 -0.28872 -0.26599 -0.25609 -0.22857 -0.22755 -0.20619 -0.19036 -0.17830 -0.12252 -0.07279 -0.06000 -0.04614 -0.03547 -0.01364 0.00364 0.04667 0.05735 0.09271 0.10075 0.10634 0.11096 0.11293 0.12248 0.12608 0.12680 0.13040 0.13113 0.13693 0.13835 0.14359 0.15675 0.16692 0.17261 0.17858 0.18648 0.19603 0.20212 0.21360 0.21471 0.22103 0.22568 0.23854 0.24089 0.24583 0.25603 0.25839 0.26091 0.26241 0.26741 0.27718 0.28620 0.29245 0.29563 0.29918 0.30727 0.31008 0.32625 0.33160 0.33584 0.34001 0.34294 0.34609 0.34659 0.35291 0.35579 0.35653 0.35770 0.36279 0.36415 0.36989 0.37542 0.37729 0.38338 0.39001 0.39486 0.39527 0.39649 0.40133 0.40421 0.40901 0.41207 0.41479 0.41931 0.42294 0.42479 0.42989 0.43355 0.43646 0.44653 0.45486 0.46322 0.47588 0.48773 0.48925 0.50161 0.50195 0.53927 0.55092 0.55507 0.56393 0.56820 0.57876 0.58674 0.59815 0.61599 0.62331 0.63074 0.63226 0.63553 0.63592 0.64949 0.66236 0.68004 0.68587 0.70674 0.71544 0.72329 0.75732 0.76211 0.77276 0.78769 0.80341 0.82093 0.87489 0.89643 0.91689 0.92296 0.94281 0.95376 0.95752 0.96985 0.97722 0.98519 0.99205 0.99650 1.00305 1.01379 1.03577 1.06476 1.07446 1.12462 1.12668 1.12784 1.15613 1.16895 1.16975 1.20859 1.21895 1.23103 1.23420 1.26717 1.28783 1.32584 1.34121 1.42773 1.43915 1.46219 1.47495 1.50221 1.58225 22.25078 22.25917 22.46714 22.47083 22.55948 22.56182 22.57049 22.57294 22.58493 22.60608 22.65989 22.66664 22.68364 22.68961 22.71446 22.73327 22.75419 22.75929 22.78223 22.78999 31.48536 31.60898 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.112803 -0.112107 0.189732 0.437232 0.400503 0.383748 0.019237 -0.481414 0.154384 -0.399620 -0.366267 -0.444211 -0.422672 -0.402644 -0.312754 -0.371695 -0.408662 -0.217918 -0.236920 -0.237683 -0.242975 -0.235186 0.273463 0.239002 0.270932 0.240493 0.238676 0.241890 0.276577 0.251381 0.240756 0.229342 0.228562 0.229003 0.230567 0.230053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C C C C C C C C C C C C C -0.112803 -0.112107 0.189732 0.437232 0.400503 0.383748 0.019237 -0.207951 0.154384 -0.160617 -0.095334 -0.203719 -0.183996 -0.160754 -0.036176 -0.120315 -0.167906 0.011424 -0.008358 -0.008681 -0.012409 -0.005133 0.00000 -8.61444935e-02 1.69298362e-01 2.23849670e-03 5.43851701e+02 -1.85466783e+01 2.78048528e+02 8.50740231e-02 2.54058617e-02 8.50072050e+01 -6.8258 -0.0007 0.0000 0.0007 2.6323 10.9932 15.8207 43.1075 43.9769 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0195 42.9395 43.8710 80.3894 154.8606 157.4945 163.0000 184.1168 197.0323 201.1948 266.4435 327.3702 329.0853 405.9299 414.8769 428.5931 460.8127 470.4652 477.3864 483.2473 509.8597 525.5742 525.6746 561.1764 566.2085 612.8616 637.1961 641.9449 672.0774 709.1290 752.0330 755.1057 762.2311 782.3661 786.6459 790.3407 806.1911 829.0931 835.9601 873.0112 882.4678 893.8308 918.6413 933.8152 940.8479 964.8035 967.4562 975.4838 985.0494 994.3740 996.0740 1003.9253 1013.3561 1021.0087 1030.0558 1078.9535 1111.0064 1138.8832 1145.6754 1153.7587 1166.2968 1172.7924 1180.9378 1200.8956 1235.9252 1238.5997 1255.2267 1270.8339 1273.6933 1339.1676 1355.2755 1373.8147 1400.7249 1409.1076 1418.1259 1422.0374 1437.8411 1440.8925 1444.9309 1452.3935 1513.2432 1514.2104 1570.5980 1571.9020 1585.0633 1597.0228 1629.3003 1630.9924 3122.0492 3123.1610 3125.6190 3127.5678 3130.9361 3136.5149 3144.4760 3147.7372 3150.4805 3156.6439 3163.2785 3164.3230 3168.2216 3176.4218 4.5046 5.0168 5.5741 4.9557 6.2424 5.5897 4.8507 3.8680 4.3076 6.4860 5.1066 4.6812 5.1425 3.2019 4.2238 3.2169 8.0813 3.2106 2.5435 6.6283 6.8472 3.9482 5.8343 6.4651 3.3194 6.8547 6.7943 3.1409 2.7046 6.2970 1.3624 4.8098 1.3454 5.6089 2.4114 1.8695 6.1112 1.5999 1.3278 5.2571 1.5970 1.7334 5.2422 1.5537 1.4047 3.7068 1.4203 1.3853 1.3699 1.3590 1.3768 1.3384 3.6930 2.2677 2.5228 1.9957 1.8477 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