Gaussian 09 GINC-KIMIK2028 CBGUSER 000008811 EM64L-G09RevD.01 17-Apr-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 248.19799999999987 0 1 AuxInfo=1/0/N:7,8,11,13,12,14,15,17,16,18,5,6,9,10,19,20,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:36NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;;s5;s6;s5;s6;s9s11;s10s12;s9s13;s10s14;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1416.inp" -scrdir="/scratch/" chk=000008811.chk nprocshared=4 mem=7GB #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 000008811 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 31 32 20 33 34 19 35 20 36 7 11 13 8 12 14 8 21 22 15 17 19 16 18 20 15 23 16 24 17 25 18 26 27 28 29 30 1.3937 1.0148 1.0124 1.3937 1.0149 1.0122 1.3214 1.0261 1.3212 1.0261 1.4546 1.3947 1.3949 1.4736 1.3854 1.3855 1.3541 1.0866 1.0867 1.395 1.395 1.4543 1.395 1.395 1.4543 1.3948 1.086 1.3948 1.0853 1.3948 1.0874 1.3949 1.0867 1.0844 1.0844 1.0866 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 31 20 20 33 19 20 7 7 11 8 8 12 5 5 8 6 6 7 15 15 17 16 16 18 5 5 15 6 6 16 5 5 17 6 6 18 9 9 11 10 10 12 9 9 13 10 10 14 1 1 3 2 2 4 1 1 1 2 2 2 3 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 31 32 32 33 34 34 35 36 11 13 13 12 14 14 8 21 21 7 22 22 17 19 19 18 20 20 15 23 23 16 24 24 17 25 25 18 26 26 11 27 27 12 28 28 13 29 29 14 30 30 3 9 9 4 10 10 120.1868 123.9067 115.9064 120.175 123.915 115.9099 108.2891 108.2892 119.9988 119.9966 120.0046 119.315 119.3172 121.3677 125.2111 114.3215 120.4574 125.189 114.0922 120.7106 119.9956 119.9957 120.0087 119.9979 119.9998 120.0023 120.0002 122.6403 117.3447 119.3191 123.1727 117.4923 120.0009 121.059 118.94 119.3218 121.555 119.1232 120.0042 122.9711 117.024 120.0014 122.974 117.0239 119.9945 121.8837 118.1218 119.9921 121.8918 118.1161 118.7716 121.3554 119.8726 118.782 121.3443 119.8733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 32 32 33 33 34 34 35 35 36 36 11 11 13 13 7 7 13 13 7 7 11 11 12 12 14 14 8 8 14 14 8 8 12 12 5 5 21 21 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 19 19 20 20 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 8 8 8 8 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 9 3 9 4 10 4 10 1 9 2 10 8 21 8 21 15 23 15 23 17 25 17 25 7 22 7 22 16 24 16 24 18 26 18 26 6 22 6 22 11 27 11 27 13 29 13 29 1 3 1 3 12 28 12 28 14 30 14 30 2 4 2 4 9 27 9 27 10 28 10 28 9 29 9 29 10 30 10 30 -0.0908 -179.877 -179.9863 0.2275 -0.0852 -179.8817 -179.9806 0.2229 0.1109 179.9003 0.1065 179.906 -19.9948 161.1602 160.044 -18.801 -179.945 -1.3845 0.0162 178.5766 179.9477 -0.126 -0.0135 179.9128 -19.9969 161.0369 160.0488 -18.9174 -179.9453 -1.4372 0.0081 178.5162 179.9568 -0.1439 0.0034 179.9027 179.0661 -2.0317 -2.1548 176.7474 0.0162 -179.6664 -179.9846 0.3329 -0.0135 -179.9758 179.9872 0.0249 -0.0021 -179.7859 179.9972 0.2133 0.0102 -179.6583 -179.9924 0.3392 0.0013 -179.9762 -179.9961 0.0264 0.006 -179.7882 -179.9966 0.2092 -0.0175 179.6836 -178.6528 1.0482 -0.0149 179.6729 -178.6071 1.0807 0.0122 179.9759 -179.9157 0.048 -0.0081 179.9703 -179.9099 0.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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= 11628 NPrTT= 59808 LenC2= 9102 LenP2D= 29252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.00D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00385 0.00449 0.01311 0.01565 0.01721 0.01776 0.01843 0.01850 0.01858 0.01879 0.01922 0.01928 0.01941 0.01975 0.02044 0.02137 0.02154 0.02155 0.02156 0.02157 0.02161 0.02163 0.02168 0.02171 0.02208 0.02218 0.02233 0.02270 0.02632 0.02671 0.02733 0.03668 0.13234 0.14897 0.15292 0.15902 0.15995 0.15999 0.15999 0.16000 0.16001 0.16002 0.16008 0.16027 0.16057 0.16120 0.16424 0.17060 0.20802 0.22001 0.22052 0.22277 0.22854 0.22952 0.23199 0.24023 0.24235 0.24871 0.24965 0.25001 0.25018 0.25158 0.27646 0.31410 0.35001 0.35103 0.35169 0.35205 0.35215 0.35260 0.35271 0.35367 0.35471 0.35601 0.36014 0.37255 0.37851 0.38578 0.42186 0.42393 0.42734 0.43371 0.43526 0.43641 0.45086 0.45174 0.45575 0.45778 0.46066 0.46457 0.46502 0.46543 0.46647 0.46834 0.47255 0.47389 0.48972 0.51585 0.55363 0.61609 0.63680 RFO step: Lambda=-2.67223167D-08. 1 2 0.00086959 0.00000069 0.00000045 0.00000018 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 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 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 2.64676 1.92311 1.92226 2.64671 1.92311 1.92223 2.49549 1.96749 2.49551 1.96747 2.77653 2.69462 2.69731 2.77660 2.69463 2.69730 2.59276 2.07780 2.07780 2.68788 2.68071 2.83244 2.68786 2.68073 2.83248 2.65749 2.06980 2.65750 2.06979 2.65390 2.07330 2.65388 2.07329 2.07253 2.07254 2.06740 2.06740 2.09495 2.12226 2.05634 2.09491 2.12242 2.05631 1.97974 1.97975 2.15865 2.07509 2.04942 2.15865 2.07511 2.04940 2.21385 1.99959 2.06974 2.21375 1.99960 2.06983 2.06581 2.14390 2.07345 2.06576 2.14404 2.07336 2.11264 2.09481 2.07564 2.11267 2.09479 2.07563 2.12209 2.07592 2.08518 2.12208 2.07594 2.08517 2.11157 2.10253 2.06807 2.11158 2.10270 2.06789 2.10467 2.05324 2.12524 2.10472 2.05311 2.12532 2.19360 2.02338 2.06621 2.19347 2.02353 2.06618 0.04547 -3.09313 -2.94414 0.20045 0.04549 -3.09327 -2.94485 0.19957 0.03362 -3.11103 0.03342 -3.11106 -0.03395 3.11115 3.11603 -0.02206 3.13714 -0.01932 -0.01272 3.11401 -3.13800 0.00136 0.01145 -3.13238 -0.03820 3.10719 3.11186 -0.02594 3.13671 -0.02015 -0.01323 3.11309 -3.13750 0.00163 0.01203 -3.13203 3.13754 -0.00798 -0.00768 3.12999 0.01393 -3.07843 -3.13534 0.05548 -0.01520 3.11825 3.13376 -0.01598 0.33787 -2.80095 -2.81143 0.33293 0.01418 -3.07806 -3.13519 0.05576 -0.01539 3.11811 3.13366 -0.01603 0.33629 -2.80269 -2.81311 0.33109 0.00013 3.09345 -3.12675 -0.03344 0.00025 3.09345 -3.12624 -0.03304 0.00251 -3.13060 -3.13684 0.01325 0.00228 -3.13087 -3.13684 0.01319 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 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 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 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 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00004 -0.00004 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00009 0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00003 0.00002 0.00005 -0.00004 -0.00001 -0.00007 -0.00001 0.00008 0.00005 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00005 0.00004 0.00001 0.00004 -0.00005 0.00000 0.00006 -0.00006 -0.00001 0.00005 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00005 -0.00063 -0.00070 0.00007 -0.00002 -0.00020 -0.00030 -0.00009 -0.00002 -0.00006 0.00004 -0.00108 -0.00114 -0.00095 -0.00101 0.00000 -0.00004 -0.00013 -0.00016 -0.00004 -0.00005 0.00008 0.00008 0.00150 0.00131 0.00156 0.00137 0.00017 0.00038 0.00011 0.00033 -0.00024 -0.00013 -0.00019 -0.00008 -0.00011 0.00009 -0.00005 0.00015 -0.00004 0.00010 -0.00011 0.00002 -0.00001 0.00004 0.00006 0.00011 -0.00015 -0.00022 -0.00023 -0.00029 -0.00013 -0.00009 -0.00016 -0.00012 0.00006 0.00010 0.00008 0.00013 0.00050 0.00041 0.00047 0.00038 0.00011 -0.00002 0.00015 0.00002 0.00005 0.00000 -0.00017 -0.00021 -0.00001 -0.00006 -0.00001 -0.00006 0.00011 0.00006 0.00000 -0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00009 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00008 0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00003 0.00003 -0.00006 -0.00010 0.00010 0.00000 0.00002 0.00007 -0.00010 -0.00006 0.00009 -0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00006 0.00005 0.00004 -0.00004 0.00000 0.00000 -0.00006 0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00012 -0.00012 0.00001 0.00006 -0.00006 0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00007 0.00010 -0.00003 0.00000 -0.00003 0.00002 0.00039 0.00005 0.00032 -0.00002 0.00025 0.00031 0.00014 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-0.00036 -0.00015 -0.00009 -0.00005 -0.00002 0.00002 0.00008 0.00015 -0.00002 0.00005 2.64670 1.92312 1.92223 2.64667 1.92312 1.92223 2.49551 1.96747 2.49552 1.96746 2.77655 2.69464 2.69730 2.77654 2.69464 2.69730 2.59276 2.07781 2.07781 2.68787 2.68071 2.83244 2.68785 2.68072 2.83244 2.65749 2.06979 2.65750 2.06980 2.65392 2.07330 2.65391 2.07330 2.07254 2.07254 2.06740 2.06740 2.09492 2.12244 2.05628 2.09492 2.12248 2.05629 1.97973 1.97974 2.15862 2.07515 2.04938 2.15859 2.07517 2.04939 2.21380 1.99965 2.06973 2.21374 1.99965 2.06979 2.06577 2.14398 2.07342 2.06576 2.14399 2.07341 2.11267 2.09474 2.07568 2.11267 2.09474 2.07568 2.12209 2.07593 2.08516 2.12209 2.07595 2.08514 2.11159 2.10267 2.06792 2.11159 2.10271 2.06787 2.10471 2.05322 2.12523 2.10471 2.05317 2.12527 2.19351 2.02353 2.06615 2.19350 2.02352 2.06617 0.04587 -3.09313 -2.94445 0.19973 0.04581 -3.09299 -2.94492 0.19947 0.03339 -3.11085 0.03343 -3.11101 -0.03571 3.10947 3.11433 -0.02367 3.13717 -0.01947 -0.01276 3.11378 -3.13796 0.00132 0.01155 -3.13234 -0.03614 3.10917 3.11381 -0.02407 3.13695 -0.01967 -0.01288 3.11368 -3.13773 0.00151 0.01170 -3.13225 3.13747 -0.00797 -0.00784 3.12990 0.01398 -3.07839 -3.13531 0.05550 -0.01519 3.11822 3.13379 -0.01598 0.33765 -2.80155 -2.81167 0.33231 0.01405 -3.07840 -3.13518 0.05555 -0.01523 3.11820 3.13368 -0.01608 0.33675 -2.80226 -2.81251 0.33166 0.00010 3.09343 -3.12660 -0.03328 0.00012 3.09353 -3.12660 -0.03319 0.00242 -3.13065 -3.13685 0.01326 0.00236 -3.13073 -3.13686 0.01323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.005807 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.203799e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 31 32 20 33 34 19 35 20 36 7 11 13 8 12 14 8 21 22 15 17 19 16 18 20 15 23 16 24 17 25 18 26 27 28 29 30 1.4006 1.0177 1.0172 1.4006 1.0177 1.0172 1.3206 1.0411 1.3206 1.0411 1.4693 1.4259 1.4274 1.4693 1.4259 1.4273 1.372 1.0995 1.0995 1.4224 1.4186 1.4989 1.4224 1.4186 1.4989 1.4063 1.0953 1.4063 1.0953 1.4044 1.0971 1.4044 1.0971 1.0967 1.0967 1.094 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 31 20 20 33 19 20 7 7 11 8 8 12 5 5 8 6 6 7 15 15 17 16 16 18 5 5 15 6 6 16 5 5 17 6 6 18 9 9 11 10 10 12 9 9 13 10 10 14 1 1 3 2 2 4 1 1 1 2 2 2 3 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 31 32 32 33 34 34 35 36 11 13 13 12 14 14 8 21 21 7 22 22 17 19 19 18 20 20 15 23 23 16 24 24 17 25 25 18 26 26 11 27 27 12 28 28 13 29 29 14 30 30 3 9 9 4 10 10 120.0317 121.5966 117.8195 120.0294 121.6059 117.818 113.4308 113.4311 123.6813 118.8937 117.4234 123.6813 118.8952 117.4218 126.8443 114.5679 118.5875 126.8385 114.5687 118.5925 118.3622 122.8362 118.8001 118.3594 122.8444 118.7947 121.0456 120.0237 118.9253 121.0469 120.0227 118.9248 121.5868 118.9413 119.4718 121.5862 118.9424 119.4712 120.9841 120.4661 118.4914 120.9844 120.4757 118.4813 120.5888 117.6421 121.7674 120.5917 117.6348 121.7719 125.6838 115.9309 118.3851 125.6768 115.9395 118.3835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 32 32 33 33 34 34 35 35 36 36 11 11 13 13 7 7 13 13 7 7 11 11 12 12 14 14 8 8 14 14 8 8 12 12 5 5 21 21 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 19 19 19 19 20 20 20 20 19 19 20 20 7 7 7 7 11 11 11 11 13 13 13 13 8 8 8 8 12 12 12 12 14 14 14 14 8 8 8 8 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 9 3 9 4 10 4 10 1 9 2 10 8 21 8 21 15 23 15 23 17 25 17 25 7 22 7 22 16 24 16 24 18 26 18 26 6 22 6 22 11 27 11 27 13 29 13 29 1 3 1 3 12 28 12 28 14 30 14 30 2 4 2 4 9 27 9 27 10 28 10 28 9 29 9 29 10 30 10 2.605 -177.2233 -168.6867 11.485 2.6065 -177.2316 -168.7275 11.4344 1.9265 -178.249 1.9147 -178.2507 -1.9449 178.2557 178.5353 -1.2641 179.7451 -1.1067 -0.7286 178.4197 -179.7939 0.0779 0.6562 -179.4719 -2.1885 178.0289 178.2965 -1.4861 179.7202 -1.1546 -0.7582 178.367 -179.7656 0.0935 0.689 -179.4519 179.7678 -0.4573 -0.4399 179.3349 0.7984 -176.3812 -179.6416 3.1788 -0.8708 178.6624 179.5511 -0.9158 19.3588 -160.4827 -161.083 19.0755 0.8123 -176.3598 -179.6332 3.1946 -0.8817 178.6545 179.5454 -0.9184 19.2681 -160.5824 -161.1793 18.9702 0.0076 177.2416 -179.1498 -1.9158 0.0144 177.2417 -179.1203 -1.8929 0.1436 -179.3699 -179.7275 0.7589 0.1308 -179.3859 -179.7276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19799999999987 AuxInfo=1/0/N:7,8,11,13,12,14,15,17,16,18,5,6,9,10,19,20,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:36NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;;s5;s6;s5;s6;s9s11;s10s12;s9s13;s10s14;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.668165 0.000000 2.336976 13.625836 0.000000 13.626626 2.336946 13.887438 0.000000 5.109624 8.667046 5.034392 8.874539 0.000000 8.686517 5.091083 8.893133 5.015761 3.870140 0.000000 6.532963 7.215455 6.459293 7.474153 1.454573 2.510878 0.000000 7.215969 6.532877 7.474614 6.459151 2.494099 1.473558 1.354057 0.000000 2.483300 11.453075 2.403167 11.597900 2.789712 6.592017 4.244285 5.145525 0.000000 11.453588 2.483207 11.597765 2.403060 6.573103 2.770720 5.145150 4.244278 9.334867 0.000000 4.271695 9.419869 4.818772 9.380852 1.394742 4.423706 2.467746 2.961736 2.416038 7.185347 0.000000 9.419691 4.271671 9.380261 4.818701 4.404317 1.385350 2.961243 2.467701 7.184846 2.416072 5.209392 0.000000 4.898957 9.461884 4.205397 9.868621 1.394940 4.962301 2.467889 3.714396 2.415997 7.533118 2.415991 5.269664 0.000000 9.462971 4.898894 9.869277 4.205301 4.945646 1.385465 3.714182 2.467826 7.533753 2.416027 5.270522 2.415961 6.106441 0.000000 2.876954 10.805512 3.665543 10.764531 2.415780 5.814310 3.746733 4.347275 1.394983 8.578716 1.394758 6.576334 2.789691 6.627676 0.000000 10.805490 2.876863 10.763923 3.665456 5.794953 2.399405 4.346848 3.746760 8.578284 1.394994 6.576506 1.394826 6.626770 2.789730 7.953068 0.000000 3.745586 10.842265 2.810785 11.192276 2.416037 6.234024 3.746954 4.891318 1.394985 8.872153 2.789850 6.624296 1.394846 7.310143 2.416130 7.994794 0.000000 10.843354 3.745483 11.192758 2.810624 6.216467 2.399611 4.891072 3.746966 8.872681 1.394986 6.625161 2.789886 7.309927 1.394912 7.995696 2.416168 8.571789 0.000000 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15907 0.83135 0.81704 0.73016 0.97128 0.99313 1.18939 0.22745 0.24484 0.52681 1.15907 0.83135 0.81706 0.73010 0.97130 0.99314 1.18936 0.22753 0.24471 0.52677 1.15982 0.83034 0.88799 0.79499 0.92074 1.06362 0.93100 0.05413 0.36623 0.36095 1.15982 0.83034 0.88799 0.79487 0.92076 1.06373 0.93102 0.05407 0.36613 0.36085 1.17432 0.81385 0.76164 0.37535 0.92758 0.91535 0.78787 -0.13969 -0.27183 0.12894 1.17432 0.81385 0.76156 0.37312 0.92354 0.91913 0.78910 -0.13660 -0.27277 0.12776 1.17434 0.81388 0.75282 0.54189 0.92170 0.94750 0.76287 0.03019 0.13646 0.24988 1.17436 0.81388 0.75261 0.55035 0.91647 0.94599 0.75928 0.03770 0.13317 0.25020 1.17428 0.81388 0.76107 0.37857 0.90791 0.92416 0.81502 -0.09034 -0.22569 0.15005 1.17428 0.81388 0.76102 0.37761 0.90808 0.92400 0.81553 -0.08974 -0.22636 0.15006 1.17432 0.81393 0.74955 0.55439 0.93456 0.91419 0.79205 0.12086 0.16000 0.22230 1.17431 0.81393 0.74939 0.55174 0.93545 0.91718 0.79382 0.11988 0.15848 0.22103 1.17433 0.81397 0.75026 0.55503 0.93623 0.91857 0.78313 0.08389 0.17216 0.23622 1.17432 0.81397 0.75008 0.55299 0.93756 0.92118 0.78501 0.08277 0.17143 0.23461 1.17433 0.81394 0.74889 0.54670 0.93731 0.91501 0.78671 0.08627 0.12873 0.23607 1.17433 0.81394 0.74896 0.54753 0.93766 0.91498 0.78590 0.08718 0.13051 0.23586 1.17435 0.81394 0.75305 0.57270 0.94317 0.92464 0.76081 0.08441 0.15917 0.20179 1.17435 0.81394 0.75310 0.57326 0.94367 0.92458 0.75991 0.08529 0.16015 0.20154 1.17448 0.81392 0.78565 0.25234 0.93399 0.82748 0.77459 0.05054 0.11423 0.19389 1.17448 0.81392 0.78563 0.25234 0.93395 0.82758 0.77464 0.05058 0.11466 0.19389 0.52259 0.24884 0.52263 0.25026 0.52167 0.24203 0.52157 0.24034 0.51969 0.23805 0.51966 0.23603 0.52534 0.27456 0.52542 0.27414 0.51268 0.19670 0.51280 0.19641 0.49567 0.18727 0.49875 0.19629 0.49561 0.18728 0.49880 0.19612 0.51926 0.28217 0.51925 0.28207 -0.0410 -0.0062 2.3776 2.3780 -95.6522 -104.5778 -124.9046 -45.6729 0.0052 0.0127 12.7260 3.8003 -16.5264 -45.6729 0.0052 0.0127 -0.3443 -0.0848 -2.5136 -0.1753 -0.1191 105.7123 -0.1324 -0.0055 8.5393 -25.9580 -10899.8214 -745.9885 -235.2673 -2192.0711 0.3976 -117.9291 0.1182 0.0287 0.0790 -2444.6684 -2676.0540 -172.9629 -0.0352 0.0413 -0.2424 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 0 248.19799999999987 AuxInfo=1/0/N:7,8,11,13,12,14,15,17,16,18,5,6,9,10,19,20,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:36NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;;s5;s6;s5;s6;s9s11;s10s12;s9s13;s10s14;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.910751 0.000000 2.421430 13.845964 0.000000 13.846183 2.421339 14.126771 0.000000 5.161909 8.838281 5.113914 9.028057 0.000000 8.838413 5.162171 9.027823 5.113881 3.918256 0.000000 6.609641 7.371141 6.537274 7.628188 1.469278 2.541397 0.000000 7.371289 6.609923 7.627960 6.537281 2.541430 1.469311 1.372029 0.000000 2.458515 11.708910 2.423303 11.840612 2.873896 6.744874 4.342173 5.306862 0.000000 11.709005 2.458622 11.840383 2.423310 6.744850 2.873938 5.306814 4.342249 9.599576 0.000000 4.307848 9.679387 4.869788 9.554937 1.425929 4.553078 2.552607 3.084300 2.461747 7.423360 0.000000 9.679300 4.308018 9.554602 4.869969 4.553006 1.425939 3.084294 2.552647 7.423213 2.461750 5.492353 0.000000 4.891700 9.632176 4.235871 10.087921 1.427356 5.032056 2.494550 3.794875 2.451979 7.729407 2.438318 5.369351 0.000000 9.632541 4.892014 10.087783 4.235543 5.032122 1.427349 3.794832 2.494592 7.729595 2.452018 5.369554 2.438299 6.273826 0.000000 2.912683 11.070531 3.713932 10.955674 2.465604 5.956984 3.832723 4.487748 1.422365 8.828605 1.406281 6.854928 2.809295 6.759150 0.000000 11.070441 2.912764 10.955347 3.714216 5.956908 2.465636 4.487719 3.832781 8.828464 1.422355 6.854975 1.406289 6.758899 2.809301 8.232249 0.000000 3.728925 11.028982 2.839300 11.423422 2.471755 6.331777 3.797011 5.004847 1.418569 9.087660 2.820575 6.757372 1.404384 7.498702 2.439770 8.152589 0.000000 11.029261 3.729190 11.423242 2.838882 6.331780 2.471732 5.004760 3.797035 9.087776 1.418583 6.757555 2.820524 7.498592 1.404374 8.152812 2.439737 8.777414 0.000000 1.400605 13.204789 1.320556 13.325142 4.372207 8.236934 5.839708 6.791577 1.498865 11.095733 3.851262 8.918812 3.809892 9.189805 2.565493 10.324530 2.511492 10.559405 0.000000 13.204858 1.400576 13.324951 1.320568 8.236923 4.372263 6.791552 5.839794 11.095740 1.498884 8.918971 3.851347 9.189626 3.809884 10.324684 2.565602 10.559292 2.511451 12.592502 0.000000 7.257807 7.013729 6.854236 7.603670 2.170504 2.787064 1.099523 2.129584 4.875726 5.206166 3.487567 2.779964 2.628111 4.192434 4.636005 4.147156 4.031418 5.203073 6.336640 6.628271 0.000000 7.014363 7.258370 7.603383 6.853967 2.787242 2.170545 2.129640 1.099526 5.206436 4.875846 2.780064 3.487568 4.192678 2.628230 4.147337 4.636055 5.203391 4.031517 6.628503 6.336750 3.099325 0.000000 4.950104 9.357189 5.826790 8.984112 2.189945 4.206002 2.802324 2.810418 3.444323 7.002060 1.095289 5.355301 3.439561 4.762040 2.160384 6.634428 3.915549 6.166046 4.723952 8.473119 3.875371 2.144093 0.000000 9.356967 4.950271 8.983686 5.827046 4.205908 2.189938 2.810493 2.802342 7.001793 3.444313 5.355215 1.095285 4.761812 3.439526 6.634256 2.160383 6.165783 3.915485 8.472838 4.724054 2.144293 3.875293 5.438662 0.000000 5.850190 9.247792 4.879778 9.950567 2.180986 5.068141 2.688085 4.059798 3.441540 7.549406 3.434013 5.106024 1.097144 6.421598 3.906428 6.434461 2.166140 7.522494 4.677089 8.953736 2.349232 4.695737 4.351367 4.320387 0.000000 9.248414 5.850524 9.950554 4.879258 5.068314 2.180989 4.059798 2.688148 7.549784 3.441562 5.106345 3.434004 6.421746 1.097140 6.434874 3.906430 7.522787 2.166121 8.954107 4.677032 4.695538 2.349420 4.320681 4.351345 6.746816 0.000000 2.628646 11.750329 4.073188 11.442424 3.446070 6.594913 4.706624 5.145990 2.192679 9.432262 2.156830 7.622611 3.904930 7.221154 1.096737 8.964252 3.441219 8.625307 2.809453 10.913348 5.598663 4.599306 2.459427 7.510125 5.001960 6.743303 0.000000 11.749977 2.628768 11.441867 4.073875 6.594689 3.446026 5.145873 4.706575 9.431885 2.192775 7.622513 2.156729 7.220700 3.904928 8.964064 1.096740 8.624839 3.441256 10.912945 2.809796 4.599106 5.598573 7.510204 2.459251 6.742680 5.001952 9.763238 0.000000 4.021662 11.718151 2.472479 12.265337 3.470907 7.219964 4.681587 5.960096 2.156215 9.895518 3.914212 7.501566 2.187911 8.449121 3.420628 8.870883 1.094022 9.685928 2.670573 11.342215 4.725068 6.243028 5.008922 6.799972 2.520303 8.538322 4.333378 9.242976 0.000000 11.718637 4.021816 12.265284 2.471558 7.220062 3.470918 5.960062 4.681665 9.895791 2.156146 7.501885 3.914158 8.449104 2.187948 8.871273 3.420550 9.686051 1.094022 11.342494 2.670353 6.242738 4.725248 6.800376 5.008852 8.538094 2.520352 9.243650 4.333382 10.629508 0.000000 1.017668 14.927293 2.687425 14.855452 6.163590 9.854432 7.617236 8.386763 3.398052 12.725394 5.318268 10.691000 5.820528 10.638343 3.918106 12.083960 4.582586 12.036936 2.103345 14.221244 8.243058 8.016622 5.933782 10.352757 6.735722 10.233641 3.551903 12.754907 4.711010 12.714010 0.000000 1.017215 13.509926 3.321837 13.333262 4.966165 8.415123 6.349013 6.958691 2.642260 11.263194 3.932512 9.357953 4.956838 9.099503 2.611733 10.723692 3.997304 10.498621 2.118806 12.747950 7.103446 6.489897 4.407520 9.138350 5.981341 8.636805 2.087108 11.468761 4.501953 11.129025 1.742582 0.000000 14.927285 1.017666 14.855294 2.687242 9.854352 6.163821 8.386683 7.617495 12.725334 3.398123 10.691101 5.318500 10.638060 5.820721 12.084062 3.918286 12.036725 4.582707 14.221205 2.103293 8.016142 8.243522 10.352971 5.934068 10.233137 6.735892 12.755256 3.552277 12.713604 4.710952 15.943962 14.521701 0.000000 13.509871 1.017202 13.332860 3.321863 8.414736 4.966625 6.958245 6.349479 11.262913 2.642492 9.357937 3.932540 9.098741 4.957636 10.723697 2.611464 10.498007 3.998063 12.747737 2.118862 6.488495 7.104577 9.138541 4.407378 8.635631 5.982302 11.469091 2.086106 11.128126 4.502769 14.521685 13.149883 1.742555 0.000000 2.558297 14.874718 1.041149 15.129406 6.116090 10.029052 7.552712 8.614657 3.340369 12.854605 5.774230 10.583475 5.267720 11.058165 4.527645 11.985754 3.866722 12.406665 1.980224 14.342405 7.888529 8.537907 6.678450 10.020823 5.900944 10.877680 4.705042 12.479414 3.447918 13.228116 2.406274 3.557208 15.885278 14.361976 0.000000 14.874867 2.558158 15.129370 1.041139 10.029215 6.116068 8.614812 7.552720 12.854770 3.340377 10.583753 5.774399 11.058219 5.267453 11.986027 4.527899 12.406766 3.866415 14.342540 1.980231 8.538066 7.888328 10.021196 6.678701 10.877596 5.900498 12.479929 4.705710 13.228081 3.447215 15.885375 14.362276 2.406016 3.557165 16.136350 0.000000 1.7218725 0.0861659 0.0823091 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= 214 214 214 214 214 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 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 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= 11628 NPrTT= 59808 LenC2= 9002 LenP2D= 28843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.27D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.787511667771 -836.909812472524 -0.122300804753 -836.990457073576 -0.080644601052 -836.407244803526 0.583212270049 -837.105433172580 -0.698188369054 -837.155441524804 -0.050008352223 -837.156789931384 -0.001348406580 -837.156844224486 -0.000054293102 -837.156894505975 -0.000050281489 -837.156827644178 0.000066861797 -837.156825572098 0.000002072080 -837.156828156472 -0.000002584374 -837.156828139698 0.000000016774 -837.156828174829 -0.000000035131 -837.156828176691 -0.000000001862 -837.156828176826 -0.000000000135 -837.156828176823 0.000000000003 -837.156828177 17 8.340924598481e+02 -4.538807614983e+03 1.571914084579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61471249e-02 -2.43412826e-03 9.35419436e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009818509 -0.013429888 0.005141732 0.009628197 0.013273534 0.005085544 -0.010943025 0.010644023 -0.003613710 0.010870710 -0.010700634 -0.003627610 -0.025771699 -0.003126158 0.000807579 0.050287278 0.000647927 0.000664495 0.004640712 0.004748805 0.000063404 -0.015423113 -0.003798588 0.000340778 0.010800196 -0.008445383 0.002120242 -0.010478754 0.008472657 0.002141688 0.013493575 -0.015833802 0.005111754 -0.018914912 0.020512338 0.006749181 0.011520422 0.009538428 -0.001439418 -0.017967363 -0.012953438 -0.003080019 -0.014023364 -0.008433576 0.002795097 0.013043161 0.009650672 0.003265963 -0.006882988 0.017553114 -0.006493201 0.005777053 -0.018665028 -0.006892730 0.034288807 0.006259350 -0.002687686 -0.034302185 -0.006120519 -0.002681003 -0.005696947 0.006796074 -0.002131499 0.005639792 -0.006698084 -0.002099121 -0.007077246 -0.001385700 0.001448733 0.007331094 0.001321920 0.001343237 -0.004580624 0.004060452 -0.001380183 0.004753392 -0.004047977 -0.001357770 0.005313836 -0.005318953 0.002093292 -0.005507717 0.005313752 0.002076395 0.009086540 -0.001193090 0.000066941 -0.009281336 0.001246994 0.000074466 0.001927517 0.002208500 -0.000894128 -0.003465457 -0.002726350 0.001044674 -0.001817130 -0.002208234 -0.000889643 0.003552715 0.002840838 0.001089276 0.015671620 0.004195938 -0.002127936 -0.015674246 -0.004199912 -0.002128813 0.050287278 0.010561004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.181111433436 -837.181145621883 -0.000034188447 -837.181145335241 0.000000286641 -837.181145754142 -0.000000418901 -837.181145799812 -0.000000045670 -837.181145804144 -0.000000004332 -837.181145804253 -0.000000000108 -837.181145804248 0.000000000005 -837.181145804299 -0.000000000051 -837.181145804 9 8.328941092523e+02 -4.494711195798e+03 1.550667831542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.016825 -14.016823 -13.962998 -13.962992 -9.978350 -9.978341 -9.922811 -9.922808 -9.919614 -9.919609 -9.915010 -9.914999 -9.912216 -9.911757 -9.910942 -9.910938 -9.907099 -9.907090 -9.902656 -9.902637 -0.866522 -0.866513 -0.787321 -0.782549 -0.773382 -0.772504 -0.731583 -0.699849 -0.679186 -0.679044 -0.657506 -0.603781 -0.572636 -0.558738 -0.552047 -0.535865 -0.518534 -0.500047 -0.492989 -0.492105 -0.470800 -0.464021 -0.452432 -0.431436 -0.413838 -0.409906 -0.407903 -0.390010 -0.378668 -0.375874 -0.373431 -0.365246 -0.352924 -0.349282 -0.335269 -0.326723 -0.323514 -0.316049 -0.308783 -0.302745 -0.294327 -0.273475 -0.239494 -0.231283 -0.231242 -0.207308 -0.206230 -0.202551 -0.198039 -0.183393 -0.094488 -0.050731 -0.043005 -0.040115 -0.012028 0.027788 0.046359 0.049087 0.052799 0.081731 0.087005 0.091575 0.095154 0.098096 0.106888 0.114184 0.121569 0.127222 0.128016 0.154282 0.154557 0.165326 0.171392 0.179317 0.183448 0.188364 0.199055 0.201082 0.208925 0.214554 0.224840 0.237678 0.238606 0.257571 0.258393 0.263625 0.267793 0.272393 0.278770 0.287084 0.292032 0.304162 0.305773 0.308940 0.314391 0.327128 0.331213 0.333886 0.341550 0.347366 0.353615 0.358462 0.364202 0.366581 0.371400 0.374540 0.382129 0.385852 0.393375 0.397358 0.398888 0.403327 0.406602 0.411300 0.412030 0.420557 0.428681 0.431714 0.434865 0.440599 0.440951 0.441363 0.458092 0.459953 0.476468 0.478772 0.488048 0.497982 0.509759 0.515050 0.515848 0.525066 0.529694 0.552382 0.555160 0.560946 0.574247 0.600602 0.603930 0.620752 0.637226 0.638997 0.656136 0.660496 0.668003 0.669664 0.695627 0.714598 0.750256 0.757053 0.766686 0.777833 0.784147 0.789822 0.861597 0.866639 0.873441 0.913312 0.917280 0.920117 0.937448 0.950044 0.950711 0.953357 0.974273 0.980133 1.003086 1.014393 1.027874 1.042926 1.055884 1.061407 1.067167 1.070189 1.094808 1.100388 1.137859 1.161271 1.208835 1.231195 1.247932 1.277757 1.308355 1.309143 1.338782 1.340135 1.370073 1.449542 1.471392 1.478790 1.489794 1.512098 22.256652 22.393585 22.496599 22.512978 22.550367 22.572659 22.575294 22.586521 22.651849 22.656137 22.702241 22.741542 22.746333 22.767951 22.784819 22.804606 31.441808 31.443132 31.549421 31.549593 22.046761 22.046764 22.047864 22.047864 15.957688 15.958031 15.954763 15.955020 15.954237 15.954532 15.954292 15.954545 15.952556 15.954998 15.954149 15.954355 15.954194 15.954218 15.953776 15.953881 1.855223 1.855458 1.526707 1.578332 1.998388 1.955989 1.567091 1.627157 1.611808 1.613022 1.656805 1.562601 1.653271 1.388506 1.455141 1.655561 1.520479 1.245471 1.321081 1.390199 1.370697 1.518019 1.184117 1.445286 1.416330 1.405576 1.299909 1.453238 1.361648 1.187849 1.233053 1.526853 1.048668 1.089571 1.297187 1.163548 1.557721 1.160011 1.519041 1.359490 1.397053 1.150674 1.245523 1.138513 1.147706 1.703675 1.766329 1.699087 1.701866 1.396040 1.419484 1.608370 1.363992 1.377068 1.701674 1.789875 1.390118 1.332351 1.638642 1.138142 1.232593 1.258062 1.270950 1.154308 1.639991 1.524873 1.443183 1.571581 1.307949 1.220705 1.307906 1.211042 1.385928 1.697214 1.327656 1.286633 1.430844 2.179641 1.043391 1.170398 1.656879 1.521196 1.339345 1.295245 1.359315 1.134019 1.206393 1.337612 1.532642 1.352986 1.208805 1.254259 1.326749 1.414073 1.406830 1.286865 1.726053 1.404609 2.048241 1.581292 1.452058 2.236662 1.766825 1.838214 1.459377 1.490011 1.557105 2.217528 1.727263 1.856048 1.897513 1.467557 1.676465 1.806372 1.764085 1.782845 2.384274 2.179916 2.336152 1.648168 1.844304 1.664776 2.332508 2.092026 1.799189 1.900348 2.247919 2.611631 1.765178 2.128652 1.691858 2.364228 1.906301 2.118465 2.402065 2.297196 2.746401 2.043828 1.997758 3.169037 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15910 0.83136 0.81820 0.73052 0.97846 0.99295 1.17240 0.22279 0.24605 0.50591 1.15910 0.83136 0.81819 0.73052 0.97831 0.99358 1.17196 0.22254 0.24697 0.50528 1.15982 0.83037 0.88647 0.79637 0.93699 1.04174 0.93380 0.06871 0.35714 0.36203 1.15982 0.83037 0.88646 0.79637 0.93683 1.04139 0.93434 0.06864 0.35719 0.36217 1.17439 0.81391 0.75887 0.41691 0.91296 0.91985 0.76161 -0.13650 -0.35828 0.20592 1.17439 0.81391 0.75887 0.41693 0.91296 0.91990 0.76155 -0.13652 -0.35845 0.20616 1.17437 0.81390 0.75059 0.56055 0.91225 0.93954 0.75849 0.02182 0.14762 0.25010 1.17437 0.81390 0.75059 0.56059 0.91224 0.93956 0.75847 0.02185 0.14760 0.25008 1.17437 0.81395 0.75747 0.44136 0.89230 0.92665 0.78128 -0.08933 -0.26451 0.22009 1.17437 0.81395 0.75746 0.44139 0.89226 0.92669 0.78127 -0.08929 -0.26491 0.22043 1.17436 0.81399 0.74858 0.56925 0.92482 0.92704 0.76441 0.11755 0.13430 0.24276 1.17436 0.81399 0.74858 0.56926 0.92479 0.92711 0.76436 0.11763 0.13430 0.24278 1.17438 0.81399 0.75040 0.57050 0.92871 0.92680 0.75587 0.08889 0.14695 0.25935 1.17438 0.81399 0.75040 0.57051 0.92871 0.92687 0.75581 0.08887 0.14695 0.25936 1.17437 0.81399 0.74770 0.56613 0.92394 0.92731 0.76368 0.08057 0.12273 0.25608 1.17437 0.81399 0.74770 0.56608 0.92393 0.92740 0.76360 0.08060 0.12236 0.25623 1.17439 0.81396 0.75281 0.58842 0.93724 0.94053 0.73165 0.08145 0.14612 0.21374 1.17439 0.81396 0.75281 0.58846 0.93726 0.94063 0.73154 0.08131 0.14616 0.21380 1.17452 0.81401 0.78334 0.26541 0.91732 0.82926 0.76855 0.08414 0.09886 0.19780 1.17452 0.81401 0.78334 0.26535 0.91740 0.82911 0.76862 0.08400 0.09919 0.19751 0.51795 0.26435 0.51795 0.26436 0.51799 0.25882 0.51799 0.25881 0.51591 0.25640 0.51591 0.25639 0.51765 0.26716 0.51766 0.26736 0.50876 0.20699 0.50875 0.20692 0.49444 0.19217 0.49401 0.19153 0.49444 0.19215 0.49402 0.19153 0.50616 0.28303 0.50617 0.28301 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.657747 -0.657801 -0.373458 -0.373582 0.530350 0.530287 -0.329233 -0.329243 0.346376 0.346366 -0.417064 -0.417158 -0.415840 -0.415851 -0.376504 -0.376262 -0.380312 -0.380313 0.066789 0.066942 0.217695 0.217688 0.223192 0.223206 0.227684 0.227695 0.215189 0.214982 0.284246 0.284333 0.313397 0.314463 0.313411 0.314450 0.210809 0.210819 0.00000 1.63809793e-03 -1.82263303e-03 -1.01699779e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0042 -0.0046 -2.5850 2.5850 -83.4622 -103.9768 -127.8588 -43.2880 0.1378 -0.1236 21.6371 1.1224 -22.7595 -43.2880 0.1378 -0.1236 0.4345 -0.0597 -32.8285 -0.0028 -0.2770 -122.9506 -0.3619 0.0480 -21.1513 6.5267 -10436.3021 -815.8189 -171.5385 -2010.4339 2.0847 -107.1087 0.4682 -10.3918 1.0809 -2526.6888 -2815.7477 -194.1412 -3.2749 -2.8216 -3.3034 0 -837.1811458 5.687E-9 1.229E-5 16.0866437,0.8344982,-16.9211419,-32.183578,0.1024305,-0.091903 C01 [X(C16H16N4)] 0.0016381 -0.0018226 -1.0169978 @ -0.000020630 0.000034711 -0.000005560 0.000018067 -0.000025781 -0.000003247 0.000008936 0.000008214 -0.000012810 -0.000003700 -0.000005564 -0.000003957 -0.000025189 0.000001904 -0.000002827 0.000039173 -0.000000286 0.000008266 0.000015365 0.000004973 0.000013623 -0.000036111 0.000001052 -0.000004207 0.000006304 -0.000009956 0.000000164 -0.000011226 0.000005027 0.000003402 0.000005786 -0.000013146 0.000004016 -0.000003241 0.000005368 -0.000002193 0.000010993 0.000002216 -0.000003704 -0.000013287 -0.000005182 0.000001025 0.000037874 0.000029127 -0.000000459 -0.000026205 -0.000020968 0.000008339 -0.000012009 0.000009331 -0.000001581 0.000003177 -0.000007025 -0.000007245 -0.000010027 -0.000036295 0.000022700 0.000010441 0.000023136 0.000012640 -0.000011003 0.000002043 0.000003001 0.000010491 0.000000363 -0.000010934 -0.000005683 0.000005720 0.000001014 0.000009894 -0.000001731 -0.000008628 -0.000001287 0.000000946 0.000000199 0.000002020 -0.000002069 -0.000002012 -0.000017207 -0.000005003 -0.000001899 0.000008934 0.000001806 -0.000003881 0.000001986 -0.000000900 0.000000612 0.000002060 -0.000002214 0.000001385 0.000006511 -0.000003918 0.000001500 0.000018490 -0.000001463 -0.000000777 -0.000006067 0.000004584 0.000002503 -0.000010960 0.000000865 -0.000004436 -0.000007835 0.000003970 -0.000001687 0.000005163 -0.000003854 -0.000002344 248.19799999999987 AuxInfo=1/0/N:7,8,11,13,12,14,15,17,16,18,5,6,9,10,19,20,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:36NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;;s5;s6;s5;s6;s9s11;s10s12;s9s13;s10s14;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000008811 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19799999999987 0 1 AuxInfo=1/0/N:7,8,11,13,12,14,15,17,16,18,5,6,9,10,19,20,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:36NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;;s5;s6;s5;s6;s9s11;s10s12;s9s13;s10s14;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20647.inp" -scrdir="/scratch/" chk=000008811-Freq.chk nprocshared=8 mem=21GB #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 000008811 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000042 0.000013 0.013343 0.003249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.833889e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.9681374958 232 544 232 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 248.19799999999987 AuxInfo=1/0/N:7,8,11,13,12,14,15,17,16,18,5,6,9,10,19,20,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:36NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;;s5;s6;s5;s6;s9s11;s10s12;s9s13;s10s14;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.910751 0.000000 2.421430 13.845964 0.000000 13.846183 2.421339 14.126771 0.000000 5.161910 8.838281 5.113914 9.028057 0.000000 8.838414 5.162170 9.027823 5.113881 3.918256 0.000000 6.609641 7.371141 6.537274 7.628189 1.469277 2.541397 0.000000 7.371289 6.609923 7.627960 6.537281 2.541430 1.469312 1.372030 0.000000 2.458515 11.708909 2.423303 11.840612 2.873896 6.744874 4.342173 5.306862 0.000000 11.709004 2.458623 11.840383 2.423310 6.744849 2.873938 5.306814 4.342249 9.599576 0.000000 4.307848 9.679387 4.869787 9.554938 1.425930 4.553078 2.552607 3.084300 2.461747 7.423360 0.000000 9.679300 4.308018 9.554601 4.869969 4.553006 1.425938 3.084294 2.552646 7.423213 2.461750 5.492353 0.000000 4.891700 9.632176 4.235871 10.087922 1.427357 5.032056 2.494550 3.794875 2.451979 7.729407 2.438318 5.369350 0.000000 9.632541 4.892014 10.087783 4.235543 5.032122 1.427349 3.794832 2.494592 7.729595 2.452017 5.369554 2.438299 6.273826 0.000000 2.912683 11.070531 3.713932 10.955673 2.465604 5.956984 3.832723 4.487748 1.422365 8.828605 1.406280 6.854927 2.809294 6.759150 0.000000 11.070441 2.912764 10.955347 3.714216 5.956908 2.465635 4.487720 3.832782 8.828464 1.422355 6.854976 1.406290 6.758900 2.809300 8.232249 0.000000 3.728924 11.028982 2.839300 11.423422 2.471755 6.331777 3.797011 5.004847 1.418568 9.087660 2.820575 6.757372 1.404385 7.498702 2.439769 8.152590 0.000000 11.029261 3.729190 11.423242 2.838882 6.331780 2.471732 5.004761 3.797035 9.087776 1.418583 6.757556 2.820525 7.498592 1.404374 8.152812 2.439737 8.777415 0.000000 1.400605 13.204788 1.320556 13.325142 4.372207 8.236934 5.839708 6.791576 1.498865 11.095733 3.851262 8.918811 3.809891 9.189805 2.565493 10.324530 2.511491 10.559405 0.000000 13.204857 1.400576 13.324950 1.320568 8.236922 4.372262 6.791552 5.839793 11.095740 1.498884 8.918970 3.851347 9.189626 3.809883 10.324684 2.565601 10.559292 2.511450 12.592501 0.000000 7.257807 7.013729 6.854236 7.603670 2.170504 2.787064 1.099523 2.129584 4.875727 5.206165 3.487567 2.779963 2.628112 4.192434 4.636005 4.147156 4.031418 5.203073 6.336640 6.628270 0.000000 7.014363 7.258371 7.603383 6.853968 2.787242 2.170546 2.129640 1.099526 5.206436 4.875847 2.780064 3.487568 4.192678 2.628230 4.147336 4.636055 5.203391 4.031518 6.628503 6.336750 3.099325 0.000000 4.950104 9.357189 5.826790 8.984112 2.189946 4.206002 2.802324 2.810418 3.444324 7.002059 1.095290 5.355300 3.439562 4.762040 2.160384 6.634428 3.915550 6.166046 4.723952 8.473118 3.875371 2.144092 0.000000 9.356967 4.950271 8.983685 5.827047 4.205907 2.189938 2.810492 2.802342 7.001792 3.444313 5.355214 1.095284 4.761812 3.439526 6.634255 2.160383 6.165783 3.915485 8.472837 4.724054 2.144293 3.875293 5.438662 0.000000 5.850190 9.247792 4.879777 9.950567 2.180985 5.068141 2.688084 4.059798 3.441540 7.549406 3.434012 5.106024 1.097143 6.421598 3.906428 6.434461 2.166141 7.522494 4.677089 8.953735 2.349232 4.695737 4.351367 4.320387 0.000000 9.248414 5.850523 9.950554 4.879257 5.068314 2.180989 4.059798 2.688147 7.549785 3.441562 5.106345 3.434004 6.421747 1.097140 6.434874 3.906429 7.522787 2.166121 8.954107 4.677031 4.695537 2.349420 4.320681 4.351344 6.746816 0.000000 2.628646 11.750328 4.073187 11.442424 3.446070 6.594914 4.706624 5.145990 2.192679 9.432262 2.156830 7.622610 3.904930 7.221155 1.096737 8.964253 3.441218 8.625308 2.809453 10.913348 5.598663 4.599306 2.459427 7.510125 5.001960 6.743304 0.000000 11.749977 2.628768 11.441867 4.073875 6.594689 3.446025 5.145873 4.706575 9.431885 2.192776 7.622513 2.156729 7.220700 3.904927 8.964064 1.096740 8.624840 3.441255 10.912944 2.809796 4.599106 5.598574 7.510203 2.459251 6.742680 5.001951 9.763238 0.000000 4.021661 11.718150 2.472479 12.265337 3.470907 7.219964 4.681586 5.960095 2.156214 9.895517 3.914211 7.501565 2.187911 8.449121 3.420627 8.870883 1.094022 9.685928 2.670573 11.342214 4.725068 6.243027 5.008922 6.799971 2.520302 8.538321 4.333377 9.242976 0.000000 11.718636 4.021817 12.265283 2.471558 7.220061 3.470917 5.960062 4.681664 9.895791 2.156146 7.501885 3.914158 8.449104 2.187948 8.871272 3.420550 9.686050 1.094022 11.342494 2.670353 6.242737 4.725248 6.800376 5.008852 8.538094 2.520351 9.243650 4.333382 10.629507 0.000000 1.017668 14.927293 2.687425 14.855453 6.163591 9.854432 7.617236 8.386763 3.398053 12.725394 5.318268 10.691000 5.820529 10.638343 3.918107 12.083960 4.582586 12.036937 2.103346 14.221244 8.243059 8.016622 5.933783 10.352757 6.735723 10.233642 3.551904 12.754908 4.711010 12.714010 0.000000 1.017215 13.509926 3.321836 13.333262 4.966165 8.415124 6.349013 6.958691 2.642260 11.263194 3.932512 9.357952 4.956839 9.099504 2.611733 10.723692 3.997304 10.498622 2.118806 12.747950 7.103447 6.489897 4.407520 9.138350 5.981341 8.636806 2.087108 11.468761 4.501953 11.129025 1.742582 0.000000 14.927285 1.017666 14.855294 2.687242 9.854352 6.163821 8.386683 7.617495 12.725334 3.398123 10.691101 5.318501 10.638061 5.820721 12.084062 3.918286 12.036726 4.582707 14.221205 2.103293 8.016143 8.243523 10.352971 5.934069 10.233137 6.735892 12.755256 3.552277 12.713604 4.710952 15.943963 14.521702 0.000000 13.509871 1.017202 13.332860 3.321864 8.414736 4.966626 6.958246 6.349479 11.262914 2.642493 9.357938 3.932541 9.098742 4.957636 10.723697 2.611464 10.498008 3.998064 12.747738 2.118862 6.488495 7.104578 9.138541 4.407379 8.635631 5.982302 11.469092 2.086107 11.128126 4.502770 14.521685 13.149883 1.742556 0.000000 2.558297 14.874717 1.041149 15.129406 6.116090 10.029052 7.552712 8.614657 3.340369 12.854605 5.774230 10.583475 5.267720 11.058165 4.527646 11.985754 3.866722 12.406666 1.980225 14.342404 7.888529 8.537907 6.678451 10.020823 5.900944 10.877680 4.705042 12.479414 3.447918 13.228116 2.406275 3.557208 15.885279 14.361976 0.000000 14.874868 2.558159 15.129370 1.041140 10.029215 6.116068 8.614813 7.552721 12.854770 3.340377 10.583753 5.774400 11.058220 5.267453 11.986028 4.527899 12.406766 3.866415 14.342540 1.980232 8.538066 7.888329 10.021196 6.678701 10.877596 5.900499 12.479930 4.705710 13.228081 3.447216 15.885376 14.362277 2.406015 3.557166 16.136350 0.000000 C16H16N4 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 0 248.19799999999987 AuxInfo=1/0/N:7,8,11,13,12,14,15,17,16,18,5,6,9,10,19,20,3,1,4,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:36NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;;s5;s6;s5;s6;s9s11;s10s12;s9s13;s10s14;s1s3s9;s2s4s10;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s1;s1;s2;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7218727 0.0861659 0.0823091 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= 11628 NPrTT= 59808 LenC2= 9002 LenP2D= 28843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.27D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.835739805385 -836.950930191568 -0.115190386184 -837.027189276179 -0.076259084610 -836.463106101077 0.564083175102 -837.130171895937 -0.667065794861 -837.179932978067 -0.049761082129 -837.180931509716 -0.000998531649 -837.180983537747 -0.000052028031 -837.181037333041 -0.000053795294 -837.181152940347 -0.000115607305 -837.181152454499 0.000000485848 -837.181153287616 -0.000000833117 -837.181153349796 -0.000000062180 -837.181153397808 -0.000000048011 -837.181153399399 -0.000000001592 -837.181153399485 -0.000000000085 -837.181153399526 -0.000000000041 -837.181153400 17 8.328940637053e+02 -4.494711196628e+03 1.550667842028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778184. IVT= 183726 IEndB= 183726 NGot= 2818572288 MDV= 2453118657 LenX= 2453118657 LenY= 2453064392 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= 27028 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= 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= 2818571692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605274. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.97D+03 3.99D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.90D+02 3.70D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.11D+00 9.35D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.32D-04 1.76D-03. 76 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 5.97D-08 2.61D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 8.77D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.28D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 536.416 -19.632 198.586 0.017 -0.002 84.629 938.820 -95.254 469.012 0.015 -0.006 130.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1746.400S 2017-04-17T06:26:18.000+02:00 -14.01683 -14.01682 -13.96300 -13.96299 -9.97835 -9.97834 -9.92281 -9.92281 -9.91962 -9.91961 -9.91501 -9.91500 -9.91221 -9.91176 -9.91094 -9.91094 -9.90710 -9.90709 -9.90266 -9.90264 -0.86652 -0.86651 -0.78732 -0.78255 -0.77338 -0.77250 -0.73158 -0.69985 -0.67919 -0.67904 -0.65751 -0.60378 -0.57264 -0.55874 -0.55205 -0.53586 -0.51853 -0.50005 -0.49299 -0.49211 -0.47080 -0.46402 -0.45243 -0.43144 -0.41384 -0.40991 -0.40790 -0.39001 -0.37867 -0.37587 -0.37343 -0.36525 -0.35292 -0.34928 -0.33527 -0.32672 -0.32351 -0.31605 -0.30878 -0.30275 -0.29433 -0.27347 -0.23949 -0.23128 -0.23124 -0.20731 -0.20623 -0.20255 -0.19804 -0.18339 -0.09449 -0.05073 -0.04301 -0.04012 -0.01203 0.02779 0.04636 0.04909 0.05280 0.08173 0.08700 0.09157 0.09515 0.09810 0.10689 0.11418 0.12157 0.12722 0.12801 0.15428 0.15456 0.16533 0.17139 0.17932 0.18345 0.18837 0.19906 0.20108 0.20892 0.21455 0.22484 0.23768 0.23860 0.25758 0.25840 0.26363 0.26780 0.27240 0.27877 0.28709 0.29203 0.30416 0.30577 0.30894 0.31440 0.32713 0.33121 0.33389 0.34155 0.34736 0.35362 0.35846 0.36420 0.36658 0.37140 0.37454 0.38213 0.38585 0.39337 0.39735 0.39889 0.40332 0.40660 0.41130 0.41203 0.42056 0.42868 0.43171 0.43486 0.44060 0.44095 0.44136 0.45809 0.45995 0.47647 0.47877 0.48805 0.49798 0.50976 0.51505 0.51585 0.52506 0.52969 0.55238 0.55515 0.56094 0.57425 0.60060 0.60393 0.62075 0.63722 0.63900 0.65613 0.66050 0.66800 0.66966 0.69562 0.71460 0.75025 0.75705 0.76669 0.77783 0.78415 0.78982 0.86160 0.86664 0.87344 0.91331 0.91728 0.92012 0.93745 0.95004 0.95071 0.95336 0.97427 0.98013 1.00309 1.01439 1.02788 1.04293 1.05588 1.06141 1.06717 1.07020 1.09481 1.10039 1.13786 1.16127 1.20884 1.23120 1.24793 1.27776 1.30835 1.30914 1.33879 1.34014 1.37008 1.44954 1.47139 1.47879 1.48979 1.51210 22.25665 22.39358 22.49660 22.51298 22.55037 22.57266 22.57529 22.58652 22.65185 22.65614 22.70224 22.74154 22.74633 22.76795 22.78482 22.80461 31.44181 31.44313 31.54942 31.54959 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.657739 -0.657793 -0.373464 -0.373586 0.530343 0.530277 -0.329226 -0.329234 0.346346 0.346336 -0.417080 -0.417176 -0.415825 -0.415834 -0.376474 -0.376236 -0.380319 -0.380321 0.066791 0.066944 0.217691 0.217683 0.223199 0.223215 0.227683 0.227694 0.215187 0.214982 0.284252 0.284340 0.313397 0.314460 0.313411 0.314448 0.210809 0.210819 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 N N N N C C C C C C C C C C C C C C C C -0.029882 -0.029934 -0.162654 -0.162766 0.530343 0.530277 -0.111535 -0.111551 0.346346 0.346336 -0.193882 -0.193961 -0.188142 -0.188140 -0.161288 -0.161255 -0.096067 -0.095981 0.066791 0.066944 0.00000 -3.51952213e-04 8.49193927e-04 1.01701069e+00 5.36416371e+02 -1.96315055e+01 1.98585748e+02 1.71696147e-02 -1.57906003e-03 8.46290815e+01 -2.3837 -0.0003 0.0003 0.0008 4.3445 11.2131 23.9995 26.0563 44.1598 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 23.9965 26.0451 44.1475 58.1001 62.9793 63.7316 131.4370 145.6052 152.6117 178.3813 215.6300 278.1040 284.7783 323.3304 346.4611 400.8539 403.9887 418.9242 420.3164 430.9447 434.0931 445.9054 449.8843 475.5840 480.4196 508.8035 533.4850 545.0750 582.9198 632.4868 635.6785 649.4272 652.5896 704.9087 738.7309 743.8879 763.8486 808.8905 810.6434 826.2515 835.8311 837.2710 844.9421 867.3673 874.2608 908.5120 957.3628 961.8686 983.1738 997.4527 1000.3517 1008.1025 1008.1984 1034.6422 1034.9100 1071.5480 1071.9927 1118.4379 1121.9406 1138.4257 1143.0915 1197.0821 1199.0048 1209.5356 1250.8913 1295.5202 1303.1399 1315.4244 1328.4697 1367.0813 1375.0413 1384.5581 1391.9190 1419.2806 1422.5741 1501.4453 1514.8353 1554.5831 1560.3061 1596.0066 1596.4951 1607.9448 1622.9722 1634.8897 1635.1113 1645.9251 3089.7051 3100.1689 3119.0998 3119.1642 3122.4941 3122.8753 3147.4286 3147.4811 3169.2501 3169.2981 3324.6935 3324.7969 3537.1765 3537.2835 3681.5900 3681.6748 3.9881 5.8663 5.4532 5.1388 4.0783 4.2487 5.3682 5.4625 2.6485 6.8146 4.3063 2.8741 4.1490 3.7954 5.0448 2.1264 2.0488 1.9459 1.3860 1.9320 3.5053 1.3421 1.2109 2.4481 4.5060 3.1604 3.0002 3.6129 3.3372 6.4439 5.2637 3.6062 2.9108 4.1893 4.4468 3.3208 3.9474 1.3776 1.3667 4.4583 1.3809 1.5419 1.4033 1.8148 2.8669 2.0490 1.3630 1.4091 1.1870 1.4480 1.4448 2.5968 2.7900 1.8402 1.8035 1.5308 1.5277 1.4550 1.4384 2.3743 2.0922 1.1534 1.4241 1.7567 1.3584 2.5761 1.4074 1.4625 1.4144 3.4618 2.9672 3.7425 4.1971 3.9555 3.4876 2.6618 2.8869 6.5141 5.9203 3.3990 3.4647 5.5441 6.0507 1.3804 1.3666 5.4310 1.0917 1.0860 1.0871 1.0870 1.0899 1.0895 1.0951 1.0953 1.0946 1.0946 1.0761 1.0761 1.0450 1.0450 1.1034 1.1034 0.0014 0.0023 0.0063 0.0102 0.0095 0.0102 0.0546 0.0682 0.0363 0.1278 0.1180 0.1310 0.1982 0.2338 0.3568 0.2013 0.1970 0.2012 0.1443 0.2114 0.3892 0.1572 0.1444 0.3262 0.6127 0.4821 0.5031 0.6324 0.6681 1.5188 1.2532 0.8961 0.7304 1.2265 1.4298 1.0827 1.3570 0.5311 0.5292 1.7932 0.5684 0.6369 0.5903 0.8044 1.2910 0.9964 0.7361 0.7681 0.6760 0.8488 0.8518 1.5549 1.6709 1.1606 1.1381 1.0356 1.0343 1.0723 1.0668 1.8130 1.6107 0.9738 1.2063 1.5142 1.2523 2.5474 1.4082 1.4910 1.4707 3.8119 3.3055 4.2270 4.7910 4.6944 4.1584 3.5355 3.9031 9.2754 8.4920 5.1012 5.2030 8.4454 9.3902 2.1739 2.1527 8.6687 6.1400 6.1496 6.2313 6.2309 6.2607 6.2601 6.3919 6.3929 6.4778 6.4781 7.0085 7.0089 7.7033 7.7038 8.8117 8.8121 7.3762 0.0031 2.5741 0.7487 13.3232 1.0833 0.1102 1.5984 1.8465 0.0021 15.1353 2.4187 4.8278 7.5041 27.3815 26.5848 4.9098 127.7065 41.9178 43.1203 27.0457 75.3264 261.7631 1.6127 9.9461 0.3476 28.4605 48.8358 0.0070 0.0091 0.3107 8.4821 10.0797 36.0599 0.8418 1.8730 4.2477 23.6486 93.5912 2.3318 72.0471 2.1063 3.2296 70.1338 33.0905 1.5780 17.8157 0.0260 52.5205 16.8635 4.3545 0.2533 11.4856 1.9384 7.4674 323.2120 2.6300 19.0286 0.0001 3.0956 71.8721 7.4833 0.7415 0.0529 10.0273 2.4706 0.0045 3.0055 0.1339 6.5688 212.2067 16.6536 141.6929 0.2848 44.1838 2.1238 51.8171 0.9287 51.1507 242.0539 1.8492 0.0533 46.5753 342.1219 45.2188 0.0356 0.0057 49.3519 37.5366 5.8843 0.0483 28.1491 0.6793 33.8933 2.7253 0.2281 43.2071 21.8047 23.0351 18.0432 20.9865 18.3168 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.05 0.19 -0.01 -0.05 0.19 -0.01 -0.05 -0.09 0.01 0.04 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 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