Gaussian 09 GINC-KIMIK2132 CBGUSER 000078531 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,11,6,9,5,4,8,10,7,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2/rA:32N2C3C3CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;;s2s7;s7;s1s7;s5;s6;s9;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21239.inp" -scrdir="/scratch/" chk=000078531.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078531 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 3 10 3 5 8 4 6 14 15 11 16 17 12 18 19 8 9 10 20 13 21 22 23 24 25 26 27 28 29 30 31 32 1.3519 1.3519 1.3856 1.4896 1.3904 1.4938 1.5342 1.0989 1.0942 1.5272 1.0983 1.094 1.5204 1.0958 1.0973 1.3906 1.4873 1.3855 1.0874 1.5282 1.0972 1.0971 1.0858 1.0943 1.0946 1.0954 1.0946 1.0947 1.0944 1.0954 1.0945 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 1 1 2 3 3 3 6 6 14 2 2 2 11 11 16 4 4 4 12 12 18 8 8 9 2 2 7 7 7 7 13 13 21 1 1 7 5 5 5 24 24 25 6 6 6 27 27 28 9 9 9 30 30 31 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 5 8 8 2 4 4 6 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 9 10 10 7 20 20 13 21 22 21 22 22 7 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.3619 122.1066 117.8988 119.9946 124.0523 115.7176 120.2301 112.1764 108.0666 112.4241 108.4036 110.8263 104.542 112.417 109.1745 112.2894 108.4051 109.8904 104.2779 111.8879 110.7302 109.7234 109.0297 108.8759 106.4268 121.0352 117.905 121.0598 119.7373 120.2491 120.0131 112.4946 109.9172 109.9328 109.2852 109.3069 105.6734 124.0447 114.586 121.3692 111.9345 110.084 111.0159 108.0638 107.6708 107.9264 110.9949 110.917 110.2919 108.3372 108.091 108.1058 111.1561 110.1814 111.1669 108.1444 107.9308 108.1461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 3 3 5 5 8 8 3 3 3 8 8 8 3 3 5 5 1 1 1 2 2 2 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 21 21 21 22 22 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 10 10 3 3 3 3 5 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 2 4 7 23 1 4 1 4 11 16 17 11 16 17 7 20 7 20 6 14 15 6 14 15 12 18 19 12 18 19 12 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 20 2 20 13 21 22 13 21 22 1 23 1 23 30 31 32 30 31 32 30 31 32 -0.0167 179.9672 0.0 179.8971 -179.975 0.0418 0.0279 -179.9553 90.0001 -149.665 -34.5308 -90.0028 30.332 145.4662 -0.0222 -179.7754 179.9807 0.2274 -89.9811 29.4631 144.3183 90.0035 -150.5524 -35.6971 178.616 -59.5294 57.6576 59.3694 -178.7761 -61.589 -54.8158 67.0387 -175.7742 -59.9959 179.7951 60.3529 179.2258 59.0168 -60.4254 65.8473 -54.3616 -173.8039 -59.7959 60.6968 -179.5654 177.3784 -62.129 57.6089 61.6525 -177.8548 -58.117 -179.9853 -0.2315 0.0072 179.7611 89.9938 -147.9836 -32.0678 -89.9985 32.0241 147.9399 0.0044 -179.8861 179.9969 0.1064 -60.1291 -179.9972 60.1257 177.4909 57.6229 -62.2543 62.2863 -57.5817 -177.4588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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= 6786 NPrTT= 33741 LenC2= 6348 LenP2D= 21308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.41D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00174 0.00335 0.00394 0.00404 0.00498 0.00851 0.01630 0.01678 0.01765 0.02106 0.02225 0.02246 0.02312 0.02403 0.03594 0.04193 0.04202 0.04366 0.04835 0.05094 0.05522 0.05534 0.05545 0.05556 0.05563 0.05574 0.05590 0.05620 0.08225 0.09264 0.09364 0.09445 0.12202 0.12792 0.12869 0.12899 0.15446 0.15962 0.15989 0.15993 0.16000 0.16001 0.16002 0.16012 0.16013 0.16101 0.16209 0.20763 0.21696 0.21932 0.21951 0.23371 0.23502 0.24572 0.24792 0.25288 0.26660 0.28723 0.29527 0.29686 0.30592 0.33197 0.33668 0.33807 0.33928 0.33987 0.34012 0.34030 0.34129 0.34191 0.34205 0.34214 0.34238 0.34271 0.34279 0.34289 0.34301 0.34313 0.34429 0.34455 0.35070 0.35330 0.36003 0.45215 0.45386 0.46483 0.47986 0.52202 0.53880 RFO step: Lambda=-4.83940395D-09. 1 2 0.00028666 0.00000004 0.00000004 0.00000003 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 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 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 2.59154 2.57368 2.70292 2.87720 2.67559 2.87188 2.93887 2.08839 2.09089 2.93516 2.09218 2.08868 2.91607 2.09557 2.09134 2.67582 2.87152 2.67727 2.07622 2.93379 2.09158 2.09313 2.07535 2.08837 2.08893 2.08812 2.09042 2.09138 2.08913 2.08865 2.08896 2.08782 2.07407 2.13657 2.05233 2.09378 2.12637 2.00939 2.14668 1.95749 1.88167 1.94158 1.89433 1.90788 1.87847 1.95986 1.90672 1.93007 1.89896 1.90614 1.85910 1.96129 1.91275 1.88952 1.91672 1.92113 1.85948 2.13157 2.03093 2.12043 2.11823 2.07828 2.08667 1.96446 1.91138 1.91682 1.90388 1.90225 1.86218 2.16438 2.02074 2.09806 1.93919 1.93567 1.93349 1.88723 1.87732 1.88885 1.93527 1.94136 1.94242 1.87893 1.88162 1.88156 1.93709 1.93533 1.93454 1.88678 1.87910 1.88900 0.00737 3.10864 0.00108 -3.13934 -3.11553 0.06959 -0.00791 -3.10598 1.52520 -2.64955 -0.60881 -1.58163 0.52680 2.56754 0.00014 3.13640 3.10862 -0.03831 -1.53568 0.54878 2.60455 1.56507 -2.63366 -0.57789 3.11030 -1.03674 0.98484 1.03328 -3.11376 -1.09219 -1.01098 1.12516 -3.13645 -1.04302 3.14055 1.04267 3.12727 1.02765 -1.07023 1.10451 -0.99511 -3.09298 -1.03407 1.05625 -3.12849 3.11521 -1.07765 1.02080 1.07330 -3.11957 -1.02112 -3.11066 0.03629 0.00747 -3.12876 1.36201 -2.80024 -0.76071 -1.75493 0.36601 2.40554 -0.00836 3.13201 3.10992 -0.03289 -1.03885 -3.13627 1.04839 3.11913 1.02171 -1.07682 1.09212 -1.00530 -3.10382 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00007 -0.00016 -0.00001 -0.00004 0.00011 0.00021 0.00011 0.00021 -0.00004 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00009 -0.00003 -0.00009 -0.00003 -0.00024 -0.00026 -0.00025 -0.00034 -0.00035 -0.00034 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00013 0.00013 0.00013 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00008 0.00008 0.00009 0.00006 0.00007 0.00007 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00015 0.00010 0.00001 -0.00004 0.00082 0.00075 0.00079 0.00096 0.00089 0.00093 0.00004 0.00006 -0.00009 -0.00007 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00004 0.00005 0.00002 0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00047 -0.00050 -0.00048 -0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00007 -0.00004 -0.00005 -0.00002 0.00004 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00005 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00005 -0.00003 -0.00002 0.00005 -0.00002 0.00001 0.00008 -0.00007 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00022 -0.00001 -0.00007 0.00012 0.00034 0.00004 0.00026 -0.00043 -0.00045 -0.00044 -0.00034 -0.00036 -0.00035 -0.00003 -0.00010 -0.00012 -0.00019 -0.00036 -0.00036 -0.00036 -0.00057 -0.00057 -0.00056 0.00014 0.00014 0.00014 0.00012 0.00012 0.00013 0.00014 0.00015 0.00015 0.00014 0.00014 0.00016 0.00013 0.00013 0.00015 0.00017 0.00017 0.00019 0.00012 0.00013 0.00013 0.00010 0.00011 0.00010 0.00012 0.00013 0.00013 0.00011 0.00018 0.00001 0.00008 0.00038 0.00028 0.00034 0.00049 0.00039 0.00045 0.00002 0.00008 -0.00009 -0.00003 -0.00003 -0.00006 -0.00004 0.00002 -0.00001 0.00001 0.00006 0.00003 0.00005 2.59161 2.57364 2.70287 2.87718 2.67563 2.87184 2.93889 2.08839 2.09089 2.93515 2.09219 2.08868 2.91607 2.09557 2.09134 2.67578 2.87149 2.67731 2.07622 2.93383 2.09159 2.09312 2.07536 2.08837 2.08893 2.08812 2.09042 2.09138 2.08913 2.08864 2.08896 2.08782 2.07403 2.13658 2.05235 2.09375 2.12638 2.00936 2.14669 1.95748 1.88169 1.94160 1.89432 1.90787 1.87845 1.95987 1.90675 1.93010 1.89893 1.90613 1.85908 1.96129 1.91277 1.88953 1.91671 1.92112 1.85947 2.13163 2.03093 2.12038 2.11820 2.07825 2.08672 1.96444 1.91139 1.91691 1.90381 1.90225 1.86218 2.16442 2.02074 2.09803 1.93922 1.93565 1.93349 1.88723 1.87732 1.88885 1.93528 1.94136 1.94242 1.87893 1.88161 1.88156 1.93711 1.93531 1.93452 1.88680 1.87910 1.88901 0.00736 3.10842 0.00107 -3.13941 -3.11540 0.06994 -0.00787 -3.10572 1.52477 -2.65000 -0.60925 -1.58197 0.52644 2.56719 0.00011 3.13629 3.10851 -0.03849 -1.53604 0.54842 2.60419 1.56450 -2.63423 -0.57845 3.11044 -1.03660 0.98498 1.03340 -3.11364 -1.09206 -1.01084 1.12531 -3.13630 -1.04287 3.14069 1.04284 3.12740 1.02777 -1.07008 1.10469 -0.99494 -3.09279 -1.03395 1.05638 -3.12836 3.11531 -1.07754 1.02090 1.07342 -3.11944 -1.02099 -3.11055 0.03648 0.00747 -3.12869 1.36238 -2.79995 -0.76037 -1.75444 0.36641 2.40599 -0.00835 3.13209 3.10984 -0.03291 -1.03889 -3.13633 1.04835 3.11914 1.02170 -1.07680 1.09218 -1.00526 -3.10377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001126 0.000287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296674e-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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 3 10 3 5 8 4 6 14 15 11 16 17 12 18 19 8 9 10 20 13 21 22 23 24 25 26 27 28 29 30 31 32 1.3714 1.3619 1.4303 1.5225 1.4159 1.5197 1.5552 1.1051 1.1064 1.5532 1.1071 1.1053 1.5431 1.1089 1.1067 1.416 1.5195 1.4167 1.0987 1.5525 1.1068 1.1076 1.0982 1.1051 1.1054 1.105 1.1062 1.1067 1.1055 1.1053 1.1054 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 1 1 2 3 3 3 6 6 14 2 2 2 11 11 16 4 4 4 12 12 18 8 8 9 2 2 7 7 7 7 13 13 21 1 1 7 5 5 5 24 24 25 6 6 6 27 27 28 9 9 9 30 30 31 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 5 8 8 2 4 4 6 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 9 10 10 7 20 20 13 21 22 21 22 22 7 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.8357 122.4167 117.5898 119.9649 121.8318 115.1297 122.9958 112.1558 107.8116 111.2446 108.5369 109.3136 107.6282 112.292 109.2473 110.5849 108.8024 109.2139 106.5186 112.3735 109.5923 108.2617 109.8198 110.0726 106.5405 122.1302 116.3639 121.4919 121.3656 119.0765 119.5573 112.5554 109.5141 109.8259 109.0842 108.9909 106.695 124.0101 115.7797 120.2102 111.1072 110.9059 110.7811 108.1306 107.5627 108.2233 110.8826 111.2317 111.2927 107.6548 107.8089 107.8057 110.987 110.8862 110.8412 108.1044 107.6646 108.2318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 3 3 5 5 8 8 3 3 3 8 8 8 3 3 5 5 1 1 1 2 2 2 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 21 21 21 22 22 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 10 10 3 3 3 3 5 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 2 4 7 23 1 4 1 4 11 16 17 11 16 17 7 20 7 20 6 14 15 6 14 15 12 18 19 12 18 19 12 18 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 20 2 20 13 21 22 13 21 22 1 23 1 23 30 31 32 30 31 32 30 31 0.4224 178.1121 0.0618 -179.8712 -178.5065 3.9875 -0.4534 -177.9594 87.3876 -151.8082 -34.8824 -90.6207 30.1835 147.1093 0.0081 179.7023 178.1111 -2.1948 -87.9878 31.4428 149.2298 89.6719 -150.8975 -33.1105 178.2073 -59.4006 56.4271 59.2023 -178.4055 -62.5779 -57.9252 64.467 -179.7054 -59.7604 179.9402 59.7408 179.1793 58.8799 -61.3194 63.2839 -57.0155 -177.2149 -59.248 60.5184 -179.2492 178.4887 -61.745 58.4874 61.4954 -178.7383 -58.5058 -178.2278 2.0795 0.4277 -179.265 78.0372 -160.4418 -43.5853 -100.5501 20.9708 137.8274 -0.4793 179.4509 178.1856 -1.8842 -59.5219 -179.695 60.0682 178.7129 58.5397 -61.6971 62.574 -57.5992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:12,13,11,6,9,5,4,8,10,7,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2/rA:32N2C3C3CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;;s2s7;s7;s1s7;s5;s6;s9;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417647 0.000000 1.351867 1.385565 0.000000 2.410689 2.497039 1.493763 0.000000 3.779313 1.489624 2.516497 2.929508 0.000000 3.251684 3.335731 2.512982 1.534179 3.560305 0.000000 2.417515 2.405202 2.728543 4.221734 3.770625 5.006101 0.000000 2.795251 1.390418 2.378219 3.757900 2.494615 4.540925 1.390558 0.000000 3.768062 3.776798 4.215400 5.708065 4.999827 6.444926 1.487260 2.505612 0.000000 1.351860 2.728726 2.297403 3.646971 4.218295 4.430129 1.385520 2.378379 2.501579 0.000000 4.558585 2.507262 3.355281 3.563994 1.527189 4.527274 4.551188 3.331709 5.691482 5.003771 0.000000 4.567880 4.682000 3.860936 2.530697 4.632197 1.520396 6.475820 5.969383 7.932090 5.833222 5.335949 0.000000 4.548295 4.560833 5.003293 6.449074 5.695471 7.431901 2.507263 3.345218 1.528170 3.341874 6.016584 8.852473 0.000000 2.494235 3.333839 2.111157 1.098882 3.922944 2.150754 4.662390 4.454892 6.110477 3.821594 4.337377 2.751503 6.725118 0.000000 3.278208 2.700937 2.162304 1.094195 2.626021 2.178219 4.764409 4.054067 6.233225 4.403392 2.877090 2.752021 6.836950 1.734538 0.000000 4.500494 2.121292 3.353587 3.919633 1.098276 4.323478 3.982267 2.617083 4.992091 4.700711 2.144216 5.425167 5.758876 4.947055 3.689155 0.000000 4.051559 2.156846 2.723866 2.624033 1.093989 2.876046 4.514399 3.352800 5.824214 4.737420 2.160083 3.772050 6.638288 3.689375 2.265038 1.730798 0.000000 3.704388 3.152090 2.775916 2.178238 3.101253 1.095827 4.978932 4.312426 6.359032 4.679302 4.275163 2.144510 7.441482 3.069634 2.572871 3.651654 2.288045 0.000000 3.039742 3.731852 2.746662 2.166539 4.277099 1.097255 4.908795 4.720853 6.269223 4.154494 5.363883 2.143596 7.352339 2.489586 3.078938 4.954873 3.730453 1.756376 0.000000 3.882611 2.153810 3.372276 4.646226 2.705723 5.364166 2.151433 1.087367 2.721662 3.370872 3.399873 6.755014 3.419549 5.419787 4.783336 2.423040 3.670133 4.974391 5.622134 0.000000 3.982260 4.492720 4.688953 6.143854 5.807259 6.746464 2.127818 3.348737 1.097206 2.651765 6.615082 8.234549 2.155622 6.453688 6.811878 5.830534 6.525082 6.721487 6.393480 3.690328 0.000000 4.500809 4.016119 4.718498 6.193251 5.021691 6.800844 2.127962 2.654778 1.097137 3.344226 5.789228 8.306667 2.155848 6.746182 6.651111 4.773081 5.860360 6.538896 6.676538 2.474746 1.748709 0.000000 2.056172 3.813364 3.257702 4.466690 5.302621 5.176044 2.159812 3.378752 2.740105 1.085780 6.051231 6.516417 3.438868 4.443950 5.295005 5.773267 5.792325 5.524578 4.729390 4.292382 2.494951 3.707114 0.000000 4.340525 2.792646 3.200846 3.130373 2.185962 4.299376 4.798380 3.780792 6.037722 4.978731 1.094326 4.947922 6.271763 3.693730 2.301895 3.072910 2.561603 4.305330 5.163681 4.092302 6.900567 6.317333 5.963388 0.000000 5.564250 3.448363 4.299102 4.291740 2.163024 5.050177 5.556223 4.268110 6.650695 6.050740 1.094639 5.658035 6.987368 5.098692 3.468569 2.470159 2.461640 4.675458 5.983309 4.181926 7.590149 6.640104 7.110691 1.771626 0.000000 4.803544 2.781976 3.785352 4.308859 2.175328 5.387176 4.325653 3.157744 5.257458 4.980771 1.095389 6.311948 5.366212 4.998193 3.748542 2.493595 3.074027 5.153841 6.119019 3.015180 6.265487 5.324311 5.985149 1.767812 1.770943 0.000000 4.647168 5.202206 4.169748 2.789257 5.334036 2.168484 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160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15975 0.83027 0.88934 0.74388 0.98246 1.07419 0.87712 -0.04475 0.19036 0.27664 1.17431 0.81382 0.75761 0.33697 0.92657 0.90813 0.79471 -0.12334 -0.16381 0.14660 1.17434 0.81380 0.76298 0.38699 0.91919 0.87955 0.79323 -0.03305 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0.51592 0.26076 0.51480 0.26077 0.51505 0.26777 0.51612 0.27498 0.51602 0.26217 0.51482 0.26296 0.51578 0.26299 0.51432 0.25787 -0.8767 -2.2204 -0.9688 2.5763 -73.5666 -80.8807 -82.1639 -2.1069 0.8570 -0.1766 5.3038 -2.0103 -3.2935 -2.1069 0.8570 -0.1766 -31.1349 1.9532 -2.4711 -8.9805 8.7558 -5.1748 -2.1324 2.1086 -6.1000 -2.5258 -3192.9252 -998.9027 -273.4161 -20.1401 18.0733 -21.3821 9.2171 8.3193 10.2457 -675.4593 -574.3875 -213.8496 5.9018 0.2855 3.0284 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,11,6,9,5,4,8,10,7,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2/rA:32N2C3C3CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;;s2s7;s7;s1s7;s5;s6;s9;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.448603 0.000000 1.371384 1.430326 0.000000 2.441396 2.592861 1.519732 0.000000 3.850119 1.522546 2.588211 3.075442 0.000000 3.274021 3.437740 2.551633 1.555184 3.748077 0.000000 2.453678 2.469145 2.815922 4.332524 3.857075 5.100428 0.000000 2.810820 1.415859 2.434406 3.858200 2.544843 4.637559 1.415982 0.000000 3.835658 3.872392 4.334542 5.849887 5.112409 6.573810 1.519543 2.569572 0.000000 1.361932 2.782740 2.353119 3.707559 4.304972 4.469478 1.416748 2.407046 2.562292 0.000000 4.615781 2.554355 3.413319 3.707004 1.553218 4.722122 4.637781 3.399163 5.797132 5.081026 0.000000 4.615295 4.819173 3.925209 2.574253 4.861347 1.543120 6.599293 6.103050 8.086828 5.894111 5.591412 0.000000 4.690281 4.581636 5.118987 6.598682 5.671098 7.571351 2.555198 3.317671 1.552497 3.507289 5.966723 9.026395 0.000000 2.524662 3.421116 2.135035 1.105129 4.057574 2.175477 4.756960 4.540995 6.229587 3.868149 4.464166 2.796883 6.888494 0.000000 3.327237 2.778100 2.180001 1.106450 2.730889 2.186562 4.890755 4.158169 6.393274 4.488135 3.020983 2.799406 6.985164 1.784977 0.000000 4.577140 2.157601 3.438071 4.071342 1.107137 4.524103 4.065136 2.667011 5.102258 4.791576 2.178697 5.668950 5.690943 5.088476 3.795137 0.000000 4.110900 2.173280 2.765867 2.733501 1.105279 3.063354 4.600913 3.400344 5.945251 4.815860 2.182675 3.997799 6.639559 3.796353 2.294110 1.772922 0.000000 3.715975 3.227968 2.797561 2.192011 3.270365 1.108928 5.062493 4.394051 6.484726 4.713633 4.457397 2.184343 7.543692 3.093342 2.549336 3.844654 2.468776 0.000000 3.014859 3.787027 2.752403 2.173017 4.426770 1.106690 4.933166 4.754106 6.325370 4.128115 5.515398 2.185914 7.447682 2.503099 3.087558 5.119595 3.895272 1.775741 0.000000 3.909472 2.173416 3.433262 4.757814 2.734249 5.473139 2.178757 1.098690 2.786156 3.412323 3.467556 6.906130 3.327086 5.519387 4.897151 2.441343 3.703877 5.067223 5.667191 0.000000 4.021164 4.614604 4.804372 6.269549 5.967665 6.893438 2.158163 3.444676 1.106819 2.666001 6.725712 8.391121 2.181499 6.527958 6.952498 6.021235 6.705136 6.897297 6.475370 3.810208 0.000000 4.546157 4.155094 4.850075 6.350952 5.203366 6.917004 2.162767 2.779746 1.107636 3.369837 6.010248 8.454723 2.180891 6.876598 6.846015 4.959442 6.031911 6.654934 6.692649 2.643185 1.776593 0.000000 2.088534 3.880149 3.324483 4.529385 5.402331 5.208247 2.186110 3.415963 2.785023 1.098230 6.139696 6.562924 3.669887 4.492666 5.389575 5.875401 5.885712 5.555823 4.694088 4.341337 2.450956 3.688550 0.000000 4.374215 2.824725 3.223196 3.234283 2.206815 4.449462 4.876819 3.839611 6.137428 5.037373 1.105118 5.163118 6.264275 3.789447 2.432508 3.106300 2.558050 4.436277 5.274847 4.161042 6.974700 6.523957 6.035115 0.000000 5.643555 3.512423 4.377597 4.456936 2.204487 5.289399 5.657778 4.350440 6.769076 6.146651 1.105416 5.968450 6.921705 5.248985 3.619619 2.521270 2.514914 4.908803 6.186129 4.259531 7.729044 6.879689 7.217082 1.789838 0.000000 4.830884 2.819516 3.828324 4.434331 2.202576 5.560617 4.386260 3.214689 5.334732 5.029435 1.104984 6.546433 5.262840 5.099479 3.890882 2.534975 3.105173 5.323577 6.238494 3.090700 6.330779 5.551030 6.041598 1.783039 1.790779 0.000000 4.695029 5.337969 4.233239 2.830942 5.554804 2.195868 6.917979 6.585159 8.398471 6.031212 6.135625 1.106202 9.272188 2.601187 3.149703 6.457334 4.803832 3.108729 2.548131 7.478238 8.620162 8.888129 6.573269 5.543031 6.591939 7.032358 0.000000 5.177554 4.956429 4.264457 2.846537 4.681372 2.200668 7.013391 6.330573 8.522012 6.450388 5.199018 1.106709 9.351353 3.176057 2.620362 5.497466 3.736039 2.552554 3.112633 7.033785 8.945665 8.862199 7.219403 4.745771 5.403028 6.229799 1.786356 0.000000 5.361689 5.564687 4.744813 3.539157 5.574627 2.200537 7.259594 6.783331 8.702179 6.570897 6.447543 1.105520 9.757724 3.807372 3.819872 6.250557 4.642535 2.532003 2.534882 7.546861 8.952343 8.986038 7.192736 6.126690 6.757126 7.419839 1.787150 1.787524 0.000000 4.949935 4.317152 5.090652 6.525178 5.164955 7.566116 2.823514 3.095594 2.204768 3.951784 5.284168 8.989207 1.105268 6.911627 6.742351 5.111460 6.209576 7.457024 7.600211 2.847197 3.107163 2.548875 4.363946 5.678067 6.162462 4.464427 9.303313 9.187177 9.757737 0.000000 5.696028 5.620705 6.182996 7.675036 6.669725 8.594608 3.511796 4.298599 2.203609 4.442865 6.973600 10.069492 1.105428 7.961010 8.080023 6.588193 7.648138 8.535158 8.418083 4.170178 2.522341 2.515315 4.444492 7.321501 7.885880 6.218557 10.321268 10.419106 10.766736 1.789674 0.000000 4.479380 4.772088 5.056951 6.456360 5.946666 7.553346 2.825314 3.713684 2.202584 3.375781 6.100176 8.938742 1.104825 6.574655 6.862568 6.158614 6.877404 7.682988 7.416339 3.963764 2.541735 3.105171 3.382795 6.205595 7.112829 5.418310 9.056627 9.278468 9.735180 1.784193 1.790757 0.000000 1.2729461 0.4295359 0.3469960 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= 164 164 164 164 164 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 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= 6786 NPrTT= 33741 LenC2= 6332 LenP2D= 21094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.02D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.374978313694 -522.483559028171 -0.108580714477 -522.686905409811 -0.203346381640 -522.685666538138 0.001238871673 -522.693328860925 -0.007662322787 -522.694202223933 -0.000873363007 -522.694229571488 -0.000027347555 -522.694232695352 -0.000003123864 -522.694258776658 -0.000026081306 -522.694258694233 0.000000082425 -522.694258988248 -0.000000294015 -522.694259046426 -0.000000058179 -522.694259052959 -0.000000006532 -522.694259053192 -0.000000000233 -522.694259053221 -0.000000000029 -522.694259053217 0.000000000004 -522.694259053 16 5.208070763771e+02 -2.797207984334e+03 9.616494165364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289264. IVT= 105638 IEndB= 105638 NGot= 4160749568 MDV= 4059873625 LenX= 4059873625 LenY= 4059844960 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44918731e-01 -8.73580256e-01 -3.81145570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002089145 0.008445625 0.003297643 -0.003917358 -0.015318185 -0.011440649 0.021686541 0.009149400 0.014213178 0.006879419 0.009139485 0.007834870 0.003402400 -0.009457393 -0.008649506 0.001579618 0.001429709 -0.000370921 -0.013178833 -0.003788897 -0.007076008 -0.004220413 -0.007722014 -0.002559446 -0.009014738 0.003308772 -0.006022817 0.006497843 0.019457150 0.007941074 0.001236647 -0.005910032 0.002936290 0.004330682 0.000514573 -0.001722087 -0.004753370 -0.001007582 0.002372390 -0.000071449 0.005621607 0.002208928 0.002448262 -0.008419453 -0.001704848 -0.004008646 -0.003554570 -0.004365678 0.006701025 0.003517311 0.000756498 -0.002792296 -0.005283673 -0.006238425 -0.004943202 0.004729676 -0.000866264 -0.002807583 -0.005337923 -0.003635684 -0.002117082 0.006427400 -0.000805223 -0.001450601 -0.004504326 -0.004786199 -0.006482064 0.006352919 -0.000015016 0.002542797 0.003106166 0.005533738 0.003784630 -0.006540434 0.000201143 -0.005760005 -0.001586009 0.001904398 0.001876168 0.004014395 0.005714220 0.003899071 -0.006207205 0.002658678 0.005942313 0.002244936 -0.004522117 0.001357164 -0.005832977 0.002195913 -0.007559171 -0.000235538 -0.000191627 0.001001377 0.003247088 0.005203554 0.021686541 0.006164754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -522.704969187083 -522.704984490123 -0.000015303040 -522.704984464225 0.000000025898 -522.704984530083 -0.000000065858 -522.704984540183 -0.000000010100 -522.704984541892 -0.000000001709 -522.704984541921 -0.000000000028 -522.704984541929 -0.000000000008 -522.704984542 8 5.198607416602e+02 -2.766965244581e+03 9.471237499573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289264. IVT= 105638 IEndB= 105638 NGot= 4160749568 MDV= 4059873625 LenX= 4059873625 LenY= 4059844960 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.983973 -9.930919 -9.920950 -9.913852 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15977 0.83029 0.88740 0.75280 0.97843 1.06904 0.87421 -0.02568 0.19310 0.28592 1.17440 0.81388 0.75448 0.40499 0.90816 0.89146 0.78062 -0.11643 -0.15240 0.15332 1.17444 0.81387 0.76155 0.43475 0.90479 0.86158 0.77876 -0.03390 0.11041 0.21202 1.17426 0.81412 0.72367 0.67528 0.86008 0.92724 0.88976 0.07567 0.17608 0.15285 1.17425 0.81419 0.71945 0.70946 0.92264 0.86711 0.88563 0.20286 0.12580 0.13835 1.17432 0.81427 0.72666 0.60794 0.85405 0.91883 0.87199 0.05328 0.20649 0.13703 1.17440 0.81398 0.75635 0.38747 0.90277 0.90249 0.77771 -0.17557 -0.20246 0.15227 1.17439 0.81392 0.75108 0.56866 0.91768 0.91238 0.78432 0.09964 0.21451 0.25566 1.17426 0.81422 0.72079 0.69403 0.85692 0.92289 0.89452 0.10558 0.19910 0.15245 1.17440 0.81404 0.76156 0.54416 0.87041 0.93524 0.78566 0.22428 0.21955 0.23430 1.17427 0.81435 0.72673 0.68274 0.92353 0.89672 0.87604 0.23456 0.19796 0.15525 1.17426 0.81437 0.72545 0.68318 0.86935 0.91576 0.91495 0.14089 0.22739 0.22407 1.17428 0.81438 0.72739 0.67834 0.89977 0.90832 0.88777 0.19312 0.21547 0.17637 0.51019 0.26494 0.51503 0.29089 0.51412 0.27307 0.51471 0.26665 0.51469 0.28929 0.51277 0.25948 0.51617 0.23682 0.51337 0.27707 0.51262 0.27717 0.51759 0.23785 0.51084 0.26663 0.51140 0.26875 0.51078 0.26664 0.51047 0.27452 0.51125 0.28147 0.51118 0.26903 0.51140 0.26850 0.51121 0.27046 0.51025 0.26403 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.005272 0.387519 -0.018263 -0.469015 -0.559732 -0.364873 0.510581 -0.492229 -0.534769 -0.563595 -0.682153 -0.689685 -0.675217 0.224873 0.194075 0.212804 0.218640 0.196024 0.227757 0.247007 0.209559 0.210203 0.244568 0.222531 0.219851 0.222572 0.215015 0.207286 0.219788 0.220098 0.218327 0.225723 0.00000 -3.53183045e-01 -8.59731814e-01 -3.50374028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8977 -2.1852 -0.8906 2.5247 -72.9420 -80.8142 -82.6949 -2.2402 0.9927 -0.0925 5.8750 -1.9971 -3.8779 -2.2402 0.9927 -0.0925 -31.7997 0.8082 -1.8842 -9.5783 9.1533 -4.3308 -3.0299 1.7612 -5.4157 -2.8120 -3273.8214 -1056.9725 -277.1746 -44.2134 14.5247 -49.4934 21.9703 5.3229 23.9718 -705.2032 -593.6067 -226.9101 10.4991 0.5923 -4.0707 0 -522.7049845 6.767E-9 8.291E-6 4.3679376,-1.4848067,-2.883131,-1.66551,0.7380475,-0.0687972 C01 [X(C12H19N1)] -0.353183 -0.8597318 -0.350374 @ -0.000014539 0.000027688 0.000009924 0.000024996 0.000013553 0.000000405 0.000004333 -0.000042821 0.000005596 -0.000009865 0.000004516 -0.000009976 -0.000010325 0.000006572 0.000010676 -0.000000211 -0.000005091 0.000001804 -0.000006197 -0.000018026 -0.000008111 -0.000023126 0.000007756 -0.000003194 0.000016873 0.000002436 -0.000005413 0.000021389 0.000005719 -0.000000407 0.000001329 0.000004690 -0.000004905 -0.000000261 -0.000003308 0.000000611 -0.000003848 -0.000003146 0.000005308 0.000002452 -0.000000385 0.000001504 0.000000300 -0.000001781 0.000002688 -0.000003665 -0.000004327 -0.000000874 0.000001424 -0.000003176 -0.000006398 0.000001509 0.000000098 -0.000001342 0.000001894 -0.000000074 -0.000000837 0.000003716 0.000001215 -0.000004228 -0.000001915 0.000003864 0.000003662 -0.000003870 0.000005649 0.000002471 0.000000063 0.000000991 0.000003657 -0.000002342 -0.000003344 0.000000904 -0.000000983 -0.000001050 -0.000002674 -0.000002272 -0.000001747 -0.000001317 0.000001956 -0.000002848 0.000000953 0.000000540 -0.000003465 -0.000000833 0.000000832 -0.000001511 -0.000000195 -0.000001460 0.000004646 0.000001244 -0.000000169 0.000004345 -0.000000998 0.000001440 0.000002363 0.000000294 158.13509999999997 AuxInfo=1/0/N:12,13,11,6,9,5,4,8,10,7,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2/rA:32N2C3C3CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;;s2s7;s7;s1s7;s5;s6;s9;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000078531 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:12,13,11,6,9,5,4,8,10,7,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2/rA:32N2C3C3CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;;s2s7;s7;s1s7;s5;s6;s9;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20108.inp" -scrdir="/scratch/" chk=000078531-Freq.chk nprocshared=8 mem=31GB #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 000078531 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000104 0.000034 0.087365 0.021525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.530739e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.2757540924 168 388 168 49 49 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,11,6,9,5,4,8,10,7,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2/rA:32N2C3C3CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;;s2s7;s7;s1s7;s5;s6;s9;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.448603 0.000000 1.371384 1.430327 0.000000 2.441396 2.592861 1.519732 0.000000 3.850119 1.522546 2.588212 3.075443 0.000000 3.274022 3.437740 2.551633 1.555184 3.748078 0.000000 2.453679 2.469145 2.815923 4.332525 3.857074 5.100429 0.000000 2.810820 1.415860 2.434407 3.858201 2.544843 4.637559 1.415982 0.000000 3.835658 3.872392 4.334542 5.849887 5.112409 6.573810 1.519543 2.569572 0.000000 1.361933 2.782741 2.353119 3.707560 4.304973 4.469478 1.416748 2.407046 2.562292 0.000000 4.615781 2.554355 3.413320 3.707005 1.553218 4.722123 4.637781 3.399163 5.797132 5.081026 0.000000 4.615294 4.819173 3.925209 2.574252 4.861347 1.543119 6.599293 6.103050 8.086828 5.894111 5.591412 0.000000 4.690281 4.581635 5.118986 6.598682 5.671098 7.571351 2.555198 3.317670 1.552497 3.507289 5.966722 9.026394 0.000000 2.524661 3.421116 2.135035 1.105129 4.057574 2.175477 4.756960 4.540995 6.229587 3.868148 4.464166 2.796883 6.888493 0.000000 3.327237 2.778100 2.180002 1.106450 2.730889 2.186562 4.890755 4.158170 6.393275 4.488136 3.020983 2.799405 6.985164 1.784978 0.000000 4.577140 2.157601 3.438072 4.071343 1.107136 4.524103 4.065136 2.667011 5.102258 4.791576 2.178697 5.668951 5.690943 5.088476 3.795137 0.000000 4.110900 2.173279 2.765867 2.733501 1.105280 3.063354 4.600912 3.400344 5.945251 4.815860 2.182676 3.997799 6.639559 3.796353 2.294110 1.772922 0.000000 3.715974 3.227968 2.797561 2.192011 3.270365 1.108928 5.062493 4.394051 6.484726 4.713633 4.457398 2.184344 7.543692 3.093343 2.549336 3.844654 2.468775 0.000000 3.014859 3.787027 2.752403 2.173017 4.426770 1.106690 4.933167 4.754107 6.325370 4.128115 5.515398 2.185913 7.447682 2.503100 3.087558 5.119595 3.895272 1.775741 0.000000 3.909472 2.173416 3.433263 4.757814 2.734249 5.473139 2.178757 1.098690 2.786156 3.412323 3.467556 6.906130 3.327086 5.519387 4.897151 2.441343 3.703877 5.067222 5.667191 0.000000 4.021163 4.614603 4.804372 6.269548 5.967664 6.893437 2.158163 3.444675 1.106819 2.666000 6.725712 8.391120 2.181499 6.527958 6.952498 6.021234 6.705136 6.897296 6.475370 3.810208 0.000000 4.546158 4.155095 4.850075 6.350953 5.203366 6.917004 2.162767 2.779746 1.107637 3.369837 6.010248 8.454723 2.180891 6.876599 6.846016 4.959442 6.031911 6.654934 6.692650 2.643185 1.776593 0.000000 2.088534 3.880148 3.324482 4.529384 5.402331 5.208247 2.186110 3.415963 2.785024 1.098230 6.139696 6.562924 3.669887 4.492666 5.389575 5.875401 5.885711 5.555823 4.694088 4.341336 2.450956 3.688550 0.000000 4.374215 2.824725 3.223196 3.234285 2.206815 4.449463 4.876819 3.839612 6.137428 5.037373 1.105118 5.163118 6.264275 3.789447 2.432509 3.106300 2.558051 4.436277 5.274848 4.161042 6.974700 6.523958 6.035116 0.000000 5.643555 3.512423 4.377597 4.456936 2.204486 5.289399 5.657778 4.350440 6.769077 6.146651 1.105416 5.968449 6.921705 5.248985 3.619618 2.521270 2.514914 4.908802 6.186128 4.259531 7.729044 6.879690 7.217082 1.789839 0.000000 4.830883 2.819515 3.828325 4.434331 2.202576 5.560617 4.386260 3.214689 5.334732 5.029435 1.104983 6.546433 5.262840 5.099479 3.890882 2.534974 3.105173 5.323576 6.238494 3.090700 6.330779 5.551030 6.041598 1.783039 1.790779 0.000000 4.695029 5.337969 4.233239 2.830942 5.554805 2.195869 6.917980 6.585160 8.398472 6.031212 6.135626 1.106202 9.272189 2.601188 3.149703 6.457335 4.803832 3.108730 2.548131 7.478239 8.620162 8.888129 6.573269 5.543032 6.591939 7.032358 0.000000 5.177553 4.956429 4.264457 2.846536 4.681372 2.200668 7.013391 6.330573 8.522012 6.450388 5.199019 1.106709 9.351352 3.176058 2.620361 5.497466 3.736039 2.552554 3.112633 7.033785 8.945664 8.862199 7.219402 4.745771 5.403027 6.229799 1.786357 0.000000 5.361689 5.564687 4.744813 3.539157 5.574628 2.200537 7.259595 6.783331 8.702179 6.570898 6.447543 1.105521 9.757724 3.807373 3.819872 6.250557 4.642535 2.532004 2.534882 7.546861 8.952343 8.986039 7.192736 6.126691 6.757125 7.419839 1.787151 1.787524 0.000000 4.949934 4.317152 5.090652 6.525178 5.164955 7.566116 2.823513 3.095594 2.204767 3.951783 5.284168 8.989207 1.105268 6.911627 6.742352 5.111459 6.209576 7.457024 7.600211 2.847197 3.107163 2.548875 4.363946 5.678067 6.162462 4.464428 9.303313 9.187177 9.757738 0.000000 5.696028 5.620705 6.182996 7.675037 6.669725 8.594608 3.511796 4.298598 2.203609 4.442865 6.973600 10.069492 1.105428 7.961010 8.080024 6.588193 7.648138 8.535158 8.418083 4.170178 2.522341 2.515315 4.444492 7.321501 7.885880 6.218557 10.321268 10.419106 10.766736 1.789674 0.000000 4.479380 4.772088 5.056951 6.456360 5.946666 7.553346 2.825314 3.713684 2.202584 3.375781 6.100177 8.938741 1.104825 6.574655 6.862569 6.158614 6.877404 7.682988 7.416339 3.963764 2.541735 3.105171 3.382795 6.205595 7.112830 5.418310 9.056628 9.278468 9.735181 1.784193 1.790757 0.000000 C12H19N 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 0 158.13509999999997 AuxInfo=1/0/N:12,13,11,6,9,5,4,8,10,7,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,13.2/rA:32N2C3C3CCCC3C3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s2;s4;;s2s7;s7;s1s7;s5;s6;s9;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2729459 0.4295359 0.3469960 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= 6786 NPrTT= 33741 LenC2= 6332 LenP2D= 21094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.02D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.412279753511 -522.510252685618 -0.097972932107 -522.698550833077 -0.188298147459 -522.697643632266 0.000907200811 -522.704018084436 -0.006374452170 -522.704831263174 -0.000813178738 -522.704869181642 -0.000037918468 -522.704871994407 -0.000002812765 -522.704981876970 -0.000109882563 -522.704981912819 -0.000000035850 -522.704982003664 -0.000000090845 -522.704982047632 -0.000000043968 -522.704982055528 -0.000000007896 -522.704982055653 -0.000000000125 -522.704982055670 -0.000000000017 -522.704982055675 -0.000000000005 -522.704982056 16 5.198607784850e+02 -2.766965280368e+03 9.471237657347e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289548. IVT= 105922 IEndB= 105922 NGot= 4160749568 MDV= 4059873341 LenX= 4059873341 LenY= 4059844676 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= 14196 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192940. 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= 14196 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= 5.89D-15 1.01D-09 XBig12= 2.42D+02 8.04D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.89D-15 1.01D-09 XBig12= 6.88D+01 1.57D+00. 96 vectors produced by pass 2 Test12= 5.89D-15 1.01D-09 XBig12= 1.27D-01 2.99D-02. 96 vectors produced by pass 3 Test12= 5.89D-15 1.01D-09 XBig12= 1.49D-05 3.12D-04. 41 vectors produced by pass 4 Test12= 5.89D-15 1.01D-09 XBig12= 1.39D-09 3.26D-06. 3 vectors produced by pass 5 Test12= 5.89D-15 1.01D-09 XBig12= 6.19D-14 1.81D-08. 1 vectors produced by pass 6 Test12= 5.89D-15 1.01D-09 XBig12= 1.13D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 429 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.813 6.098 135.291 -5.900 7.478 96.748 276.015 13.552 247.323 -21.548 32.097 165.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.800S 2017-06-13T09:48:01.000+02:00 -13.98397 -9.93092 -9.92095 -9.91385 -9.91271 -9.90843 -9.90297 -9.90292 -9.88904 -9.88817 -9.88790 -9.88656 -9.87777 -0.85255 -0.74213 -0.73265 -0.70255 -0.67017 -0.65885 -0.61331 -0.57787 -0.56424 -0.54310 -0.52073 -0.50563 -0.45233 -0.43676 -0.40604 -0.39815 -0.38741 -0.38559 -0.37531 -0.36872 -0.35842 -0.34957 -0.34519 -0.33338 -0.32548 -0.31801 -0.31497 -0.30550 -0.30444 -0.29926 -0.28867 -0.28127 -0.27702 -0.23854 -0.21049 -0.18885 -0.04968 -0.03522 0.07465 0.08593 0.09034 0.09482 0.10077 0.10748 0.10940 0.12579 0.13774 0.14194 0.14737 0.15340 0.15814 0.15934 0.16158 0.16645 0.17088 0.17499 0.17957 0.18674 0.18697 0.19539 0.20230 0.20609 0.21054 0.22592 0.22787 0.23769 0.24318 0.25146 0.25691 0.26408 0.26670 0.27928 0.28291 0.29523 0.29852 0.30623 0.31274 0.31461 0.33972 0.34839 0.35225 0.36404 0.36855 0.38639 0.39332 0.39865 0.41406 0.42279 0.42693 0.43417 0.43587 0.44244 0.44894 0.47218 0.49148 0.50476 0.50796 0.52128 0.54502 0.57810 0.58274 0.59858 0.61347 0.63474 0.66794 0.68859 0.69756 0.75717 0.78055 0.80454 0.87105 0.87414 0.90851 0.92109 0.95904 0.96700 0.97677 0.99199 1.01773 1.04489 1.05317 1.05695 1.07619 1.08346 1.08609 1.09009 1.09340 1.09763 1.11491 1.13106 1.13263 1.15454 1.16362 1.18965 1.22090 1.25727 1.27453 1.32512 1.36455 1.41049 1.46841 1.51599 22.36656 22.50829 22.55925 22.58020 22.59443 22.63085 22.64909 22.65776 22.66566 22.68605 22.69409 22.77809 31.56177 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.005253 0.387533 -0.018234 -0.469087 -0.559773 -0.364804 0.510556 -0.492264 -0.534711 -0.563586 -0.682104 -0.689707 -0.675199 0.224881 0.194087 0.212805 0.218636 0.196001 0.227750 0.246997 0.209555 0.210188 0.244585 0.222526 0.219842 0.222556 0.215018 0.207288 0.219787 0.220091 0.218323 0.225718 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.005253 0.387533 -0.018234 -0.050119 -0.128332 0.058946 0.510556 -0.245267 -0.114967 -0.319001 -0.017179 -0.047615 -0.011067 0.00000 -3.74995224e-01 8.31938615e-01 3.92420842e-01 1.78813484e+02 6.09835602e+00 1.35290734e+02 -5.89999252e+00 7.47804285e+00 9.67482022e+01 -9.4275 -0.0007 -0.0006 -0.0005 3.8782 10.4379 30.9666 47.2878 56.1580 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 30.2391 47.1822 56.1227 73.9383 91.7723 116.4525 141.0512 191.8130 209.9482 230.1380 238.5867 281.7799 290.0350 325.4961 338.8374 403.5166 440.9154 481.2420 539.2896 561.8616 629.8395 689.4003 737.1963 744.1762 782.7568 789.5274 812.2337 864.7714 886.9866 909.3541 914.2338 936.3102 965.1217 1003.4677 1026.3819 1050.0271 1056.2412 1062.9802 1067.2851 1073.9998 1092.3693 1146.3899 1199.9476 1223.6521 1237.3103 1246.3188 1254.8505 1280.6426 1284.1866 1294.9590 1309.6766 1320.7261 1325.4921 1336.7809 1386.4820 1387.3616 1388.1456 1407.0070 1447.0795 1463.4663 1471.7524 1472.3525 1473.9250 1474.8405 1476.4181 1481.4179 1486.1811 1488.8729 1495.2665 1547.8160 1595.7482 2970.7920 2975.2762 2979.8147 2980.4057 2983.6850 2991.8963 2998.4525 3027.1082 3035.5189 3043.3098 3059.2534 3071.0901 3074.1203 3078.0898 3078.7734 3083.6888 3084.2353 3102.1163 3107.0053 2.5685 2.8313 3.5224 2.3056 1.7916 3.3878 3.4370 1.1916 1.1003 1.1207 2.8362 2.4946 2.1758 2.9350 2.2475 4.1228 2.4739 4.1976 3.8489 3.7352 3.5844 6.1685 1.5548 1.4884 1.1775 1.4935 2.9317 1.3007 2.0066 2.7444 1.5385 1.3742 2.3706 2.6038 1.7249 2.8535 1.7975 1.9278 1.6944 1.4650 2.1401 2.1904 1.8842 1.5254 1.8711 1.3254 1.3267 1.3081 1.4115 1.3424 1.4198 2.7287 1.8982 1.5374 1.2553 1.2139 1.1978 2.6554 1.8616 1.3623 1.0461 1.0459 1.0597 1.0822 1.0481 1.0527 1.0780 1.0959 1.0988 6.4554 6.0494 1.0363 1.0610 1.0355 1.0350 1.0597 1.0615 1.0607 1.0972 1.1011 1.0997 1.1013 1.0996 1.1019 1.1001 1.1000 1.1010 1.1010 1.0910 1.0918 0.0014 0.0037 0.0065 0.0074 0.0089 0.0271 0.0403 0.0258 0.0286 0.0350 0.0951 0.1167 0.1078 0.1832 0.1520 0.3955 0.2834 0.5728 0.6595 0.6947 0.8378 1.7273 0.4978 0.4856 0.4251 0.5485 1.1395 0.5731 0.9301 1.3371 0.7577 0.7098 1.3010 1.5447 1.0706 1.8536 1.1815 1.2834 1.1372 0.9957 1.5046 1.6960 1.5984 1.3457 1.6877 1.2130 1.2308 1.2640 1.3715 1.3263 1.4349 2.8043 1.9650 1.6187 1.4218 1.3766 1.3599 3.0972 2.2967 1.7190 1.3351 1.3359 1.3564 1.3870 1.3461 1.3611 1.4028 1.4313 1.4475 9.1120 9.0759 5.3888 5.5337 5.4171 5.4168 5.5581 5.5983 5.6187 5.9236 5.9780 6.0008 6.0727 6.1105 6.1350 6.1411 6.1431 6.1684 6.1707 6.1858 6.2097 0.0618 0.2978 1.3592 0.1728 0.0425 0.0124 0.0048 0.1986 0.0027 0.0212 0.1442 0.1006 0.5405 0.8802 0.2318 1.9061 2.1064 1.2564 2.0776 1.0963 3.5249 1.6910 3.6964 5.4511 4.2007 4.1347 2.0120 1.8887 5.3064 6.8385 15.8310 0.3141 5.0859 4.0002 1.8000 0.8249 14.1746 10.1845 5.7917 0.5709 22.2899 3.5903 0.7414 0.2584 0.2770 1.2274 1.5209 1.6943 2.2504 1.8747 2.6653 0.4461 1.9612 3.8811 12.3816 9.9140 5.7500 23.1117 32.2592 22.9190 5.5902 18.7575 4.4099 10.3662 11.3259 3.1187 15.3633 18.5095 7.0884 5.4149 0.9124 49.4533 12.8527 28.2895 48.4343 35.0304 36.3907 35.9639 2.0729 8.0381 9.2704 0.5793 56.8317 76.7340 77.1373 34.0815 32.4181 42.5088 29.6246 25.4422 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 0.03 0.00 0.04 0.03 -0.01 0.04 0.02 -0.01 0.03 0.00 0.01 0.04 0.03 -0.01 -0.06 -0.04 0.00 0.05 0.05 0.00 0.05 0.04 0.00 0.06 0.04 -0.01 0.05 0.05 0.03 0.04 0.04 -0.02 -0.10 -0.08 0.01 -0.24 -0.17 -0.04 0.08 -0.04 0.01 0.04 0.05 0.01 0.04 0.03 0.01 0.03 0.04 0.04 -0.09 -0.01 -0.04 -0.05 -0.08 0.01 0.05 0.04 0.04 0.05 0.28 -0.05 0.28 -0.07 -0.01 0.04 0.06 0.03 0.04 0.04 0.04 0.04 0.04 0.03 0.05 0.03 -0.07 -0.08 -0.12 0.02 -0.11 -0.05 -0.01 -0.17 -0.12 -0.04 -0.24 -0.41 0.00 -0.23 -0.18 0.07 -0.47 -0.06 0.08 0.05 0.01 -0.03 0.07 -0.02 0.03 0.09 0.01 0.04 0.11 0.05 -0.09 0.10 -0.03 -0.03 -0.11 0.00 0.03 -0.03 -0.02 -0.03 0.01 -0.04 0.04 -0.10 -0.01 0.08 0.00 -0.01 -0.04 0.05 -0.08 -0.03 -0.22 0.03 -0.01 0.00 0.10 0.06 0.24 -0.05 0.08 0.14 0.22 -0.17 0.13 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