Gaussian 09 GINC-KIMIK2070 CBGUSER 000235416 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.18189999999993 0 1 AuxInfo=1/0/N:17,12,13,4,8,1,9,6,15,16,10,11,14,2,7,3,5/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s5;s2;s3;s7;s7;s8;s9s12;;s10s14;s11s14;s14;s1;s1;s4;s4;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6009.inp" -scrdir="/scratch/" chk=000235416.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235416 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 16 17 17 17 2 4 18 19 3 8 5 9 6 20 21 6 7 22 10 11 12 23 13 24 15 25 16 26 13 27 28 15 16 17 29 30 31 32 33 1.5049 1.537 1.1073 1.1122 1.4147 1.3999 1.4768 1.4024 1.4986 1.1075 1.1124 1.3462 1.4807 1.0875 1.403 1.4039 1.3981 1.0878 1.3974 1.0907 1.396 1.0891 1.395 1.0897 1.3974 1.0882 1.0879 1.4038 1.4046 1.4945 1.0879 1.0879 1.098 1.098 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 4 4 18 1 1 3 2 2 5 1 1 1 6 6 20 3 3 6 4 4 5 5 5 10 2 2 12 3 3 13 7 7 15 7 7 16 8 8 13 9 9 12 15 15 16 10 10 14 11 11 14 14 14 14 31 31 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 18 19 18 19 19 3 8 8 5 9 9 6 20 21 20 21 21 6 7 7 5 22 22 10 11 11 12 23 23 13 24 24 15 25 25 16 26 26 13 27 27 12 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 112.3015 111.0227 108.2259 109.5773 109.6246 105.871 119.8316 120.3328 119.8176 118.8041 119.3626 121.8228 112.0789 109.6007 109.8054 110.6345 108.5979 105.9317 120.5304 118.5101 120.959 121.8458 116.1255 122.0249 120.3311 120.1553 119.5118 120.2404 120.0884 119.6711 120.4183 119.8359 119.7456 120.2368 119.7703 119.9924 120.2381 119.6371 120.1249 120.09 119.8506 120.0593 120.068 119.8442 120.0877 119.3809 120.322 120.2932 120.3158 119.6861 119.9981 120.3161 119.7095 119.9744 112.3151 112.3207 110.6199 106.9377 107.1683 107.1823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 18 18 19 19 2 2 2 18 18 18 19 19 19 1 1 8 8 1 1 3 3 2 2 9 9 2 2 5 5 1 1 20 20 21 21 3 3 7 7 3 3 6 6 5 5 11 11 5 5 10 10 2 2 23 23 3 3 24 24 7 7 25 25 7 7 26 26 8 8 27 27 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 3 8 3 8 3 8 6 20 21 6 20 21 6 20 21 5 9 5 9 12 23 12 23 6 7 6 7 13 24 13 24 5 22 5 22 5 22 4 22 4 22 10 11 10 11 15 25 15 25 16 26 16 26 13 27 13 27 12 28 12 28 14 29 14 29 14 30 14 30 9 28 9 28 10 29 10 29 11 30 11 30 31 32 33 31 32 33 31.1382 -150.4079 154.2057 -27.3404 -90.0092 88.4447 -43.2281 -166.4668 77.561 -167.1043 69.657 -46.3151 77.113 -46.1257 -162.0979 -2.0115 179.1452 179.5266 0.6833 -178.8809 1.2644 -0.4268 179.7185 -15.2048 164.5296 163.6088 -16.6568 -0.5183 179.3341 -179.3254 0.527 29.5177 -151.1733 152.1721 -28.5189 -91.9675 87.3415 0.1068 -179.1614 -179.621 1.1108 115.033 -65.4541 -65.2338 114.2791 179.5083 -0.767 -0.0078 179.7169 -179.3488 0.6319 0.1681 -179.8511 -0.0016 -179.8788 179.8537 -0.0235 0.0932 -179.9785 -179.7593 0.169 -0.0887 179.9462 -179.8128 0.2221 -0.2325 179.7353 179.7869 -0.2453 0.1708 -179.7574 -179.9522 0.1196 0.0256 179.9905 -179.2606 0.7044 0.1349 -179.8328 179.4213 -0.5464 -150.7039 -30.1113 89.6031 30.0165 150.6091 -89.6765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8258 LenP2D= 27470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.12D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00836 0.00944 0.01089 0.01439 0.01544 0.01596 0.01678 0.01732 0.01919 0.02006 0.02043 0.02077 0.02085 0.02091 0.02093 0.02096 0.02101 0.02109 0.02113 0.02119 0.02125 0.02132 0.02520 0.03794 0.04386 0.05551 0.06060 0.07149 0.07260 0.08672 0.09055 0.09236 0.11576 0.15199 0.15966 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16007 0.16022 0.16051 0.16158 0.19942 0.21697 0.21977 0.21999 0.22646 0.22967 0.23939 0.24540 0.24685 0.24952 0.24996 0.26572 0.28122 0.30809 0.31957 0.32336 0.32374 0.32855 0.32891 0.33313 0.33685 0.33905 0.33992 0.34285 0.34774 0.34853 0.34933 0.35022 0.35054 0.35062 0.35068 0.35100 0.35456 0.36813 0.39589 0.41501 0.41580 0.42018 0.44598 0.45010 0.45185 0.45392 0.45679 0.46036 0.46161 0.49234 0.53638 RFO step: Lambda=-5.08549083D-08. 1 2 0.00067244 0.00000025 0.00000057 0.00000054 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.87701 2.92135 2.08887 2.09935 2.70633 2.66701 2.82114 2.68482 2.86731 2.08911 2.10185 2.59488 2.82629 2.07280 2.68534 2.68754 2.67416 2.07333 2.66803 2.06913 2.66643 2.07149 2.66516 2.07062 2.66994 2.07078 2.07064 2.68059 2.68201 2.87053 2.07346 2.07340 2.08709 2.08701 2.09332 1.93514 1.92962 1.90443 1.93424 1.89196 1.86656 2.07241 2.12260 2.08803 2.07813 2.07310 2.13121 1.92123 1.92483 1.91583 1.92565 1.91511 1.86031 2.07474 2.10950 2.09892 2.12835 2.06803 2.08677 2.10990 2.11980 2.05293 2.11321 2.07926 2.09071 2.11308 2.08205 2.08794 2.11467 2.07806 2.09011 2.11274 2.08231 2.08799 2.08556 2.09713 2.10046 2.09326 2.09220 2.09771 2.05393 2.11486 2.11430 2.11517 2.08509 2.08286 2.11684 2.08376 2.08258 1.94683 1.94657 1.93790 1.88604 1.87141 1.87154 0.64497 -2.51582 2.79739 -0.36340 -1.43762 1.68478 -0.88102 -3.00982 1.22877 -3.03078 1.12361 -0.92098 1.20905 -0.91976 -2.96435 -0.04298 3.13889 3.11742 0.01610 -3.12789 0.01720 -0.00567 3.13942 -0.31477 2.83472 2.78515 -0.34855 -0.01458 3.11077 -3.11462 0.01073 0.59037 -2.54218 2.71869 -0.41387 -1.51986 1.63077 0.01372 -3.13701 -3.13572 -0.00326 2.38146 -0.79670 -0.75212 2.35291 3.09635 -0.07350 -0.01004 3.10330 -3.09408 0.02917 0.01210 3.13535 -0.00669 -3.13925 3.13138 -0.00118 0.00237 3.13760 -3.12293 0.01231 -0.00016 3.12939 -3.11331 0.01624 -0.00403 3.13408 -3.12722 0.01089 0.00836 -3.12685 3.14091 0.00569 0.00838 -3.12119 -3.11865 0.03496 -0.00631 3.13877 3.12073 -0.01738 -2.62655 -0.51578 1.57042 0.53011 2.64088 -1.55610 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00002 0.00001 0.00000 0.00003 0.00014 0.00003 0.00003 0.00000 0.00002 -0.00006 0.00006 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00005 0.00004 -0.00010 0.00016 -0.00008 0.00008 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00011 0.00003 -0.00011 0.00003 -0.00004 -0.00003 0.00004 -0.00003 -0.00001 -0.00003 -0.00007 0.00010 -0.00004 -0.00002 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00004 0.00007 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00002 -0.00030 -0.00035 -0.00044 -0.00050 -0.00054 -0.00059 0.00023 0.00011 0.00019 0.00035 0.00023 0.00031 0.00041 0.00028 0.00036 0.00011 0.00023 0.00016 0.00028 -0.00015 -0.00008 -0.00020 -0.00013 0.00008 0.00006 -0.00005 -0.00006 -0.00016 -0.00018 -0.00004 -0.00006 -0.00005 0.00006 0.00007 0.00018 0.00004 0.00014 -0.00010 -0.00021 -0.00009 -0.00019 -0.00087 -0.00108 -0.00088 -0.00110 0.00005 -0.00001 0.00026 0.00020 0.00003 -0.00003 -0.00018 -0.00024 -0.00001 0.00016 -0.00007 0.00009 -0.00004 -0.00013 -0.00003 -0.00012 -0.00017 -0.00017 -0.00011 -0.00011 0.00000 -0.00005 0.00006 0.00001 0.00013 0.00022 -0.00004 0.00005 -0.00002 -0.00001 0.00004 0.00004 0.00010 0.00015 0.00004 0.00009 -0.00012 -0.00013 -0.00011 -0.00006 -0.00008 -0.00005 0.00007 -0.00005 0.00000 -0.00004 -0.00007 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 0.00000 -0.00011 0.00013 0.00005 0.00011 -0.00008 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00005 -0.00009 -0.00001 -0.00006 0.00009 -0.00004 0.00010 -0.00006 0.00000 0.00004 -0.00005 -0.00015 0.00016 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00052 -0.00045 -0.00071 -0.00063 -0.00068 -0.00061 0.00011 0.00008 -0.00001 0.00028 0.00024 0.00015 0.00020 0.00016 0.00007 0.00062 0.00018 0.00055 0.00011 -0.00008 -0.00008 0.00000 0.00000 -0.00030 -0.00014 0.00016 0.00032 -0.00012 0.00004 -0.00058 -0.00042 0.00025 0.00011 0.00032 0.00018 0.00039 0.00026 -0.00014 0.00000 -0.00029 -0.00016 -0.00001 -0.00017 0.00015 -0.00001 -0.00019 -0.00007 -0.00005 0.00007 0.00005 0.00029 -0.00010 0.00014 -0.00010 -0.00020 -0.00009 -0.00019 0.00003 0.00022 -0.00013 0.00006 0.00013 0.00018 0.00001 0.00006 0.00017 0.00015 -0.00007 -0.00009 0.00008 -0.00011 0.00018 -0.00001 -0.00006 -0.00011 -0.00002 -0.00007 -0.00008 -0.00006 -0.00013 -0.00011 -0.00040 -0.00040 -0.00043 -0.00035 -0.00035 -0.00038 0.00006 0.00002 0.00002 -0.00003 -0.00006 0.00005 0.00009 0.00000 -0.00001 -0.00003 0.00000 -0.00005 0.00010 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00011 0.00005 -0.00021 0.00029 -0.00003 0.00019 -0.00015 -0.00004 -0.00004 0.00002 0.00003 0.00013 0.00008 -0.00020 0.00002 -0.00010 0.00007 0.00000 0.00007 -0.00007 -0.00002 -0.00003 0.00005 -0.00019 0.00014 0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00006 0.00007 -0.00005 -0.00002 0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00007 -0.00006 0.00001 0.00004 -0.00005 0.00003 0.00000 0.00007 -0.00003 -0.00003 -0.00004 -0.00082 -0.00080 -0.00115 -0.00113 -0.00122 -0.00120 0.00035 0.00019 0.00018 0.00063 0.00047 0.00046 0.00060 0.00045 0.00044 0.00073 0.00041 0.00072 0.00039 -0.00022 -0.00016 -0.00020 -0.00014 -0.00022 -0.00008 0.00012 0.00026 -0.00028 -0.00014 -0.00062 -0.00048 0.00020 0.00017 0.00039 0.00036 0.00043 0.00040 -0.00024 -0.00021 -0.00038 -0.00035 -0.00088 -0.00125 -0.00074 -0.00111 -0.00014 -0.00008 0.00021 0.00027 0.00009 0.00026 -0.00028 -0.00010 -0.00010 -0.00004 -0.00016 -0.00010 -0.00002 0.00009 -0.00016 -0.00006 -0.00004 0.00001 -0.00009 -0.00005 0.00017 0.00010 -0.00001 -0.00008 0.00021 0.00011 0.00014 0.00004 -0.00008 -0.00013 0.00002 -0.00003 0.00002 0.00008 -0.00009 -0.00002 -0.00051 -0.00053 -0.00054 -0.00041 -0.00043 -0.00043 2.87706 2.92136 2.08889 2.09932 2.70627 2.66707 2.82123 2.68482 2.86730 2.08907 2.10185 2.59483 2.82639 2.07281 2.68536 2.68756 2.67414 2.07334 2.66802 2.06912 2.66642 2.07148 2.66516 2.07062 2.66997 2.07078 2.07064 2.68058 2.68202 2.87054 2.07345 2.07340 2.08709 2.08701 2.09334 1.93516 1.92951 1.90448 1.93402 1.89225 1.86653 2.07259 2.12245 2.08799 2.07810 2.07313 2.13124 1.92136 1.92491 1.91563 1.92567 1.91501 1.86038 2.07474 2.10957 2.09884 2.12833 2.06800 2.08682 2.10971 2.11994 2.05298 2.11324 2.07925 2.09069 2.11310 2.08202 2.08795 2.11466 2.07800 2.09018 2.11269 2.08229 2.08806 2.08555 2.09713 2.10047 2.09324 2.09222 2.09771 2.05395 2.11482 2.11432 2.11516 2.08516 2.08280 2.11685 2.08380 2.08253 1.94686 1.94657 1.93797 1.88601 1.87138 1.87149 0.64416 -2.51661 2.79624 -0.36453 -1.43884 1.68358 -0.88067 -3.00963 1.22896 -3.03015 1.12407 -0.92052 1.20965 -0.91931 -2.96391 -0.04224 3.13929 3.11814 0.01649 -3.12812 0.01704 -0.00587 3.13929 -0.31499 2.83464 2.78527 -0.34829 -0.01487 3.11063 -3.11524 0.01026 0.59057 -2.54202 2.71908 -0.41350 -1.51943 1.63117 0.01348 -3.13721 -3.13610 -0.00361 2.38058 -0.79795 -0.75286 2.35180 3.09621 -0.07358 -0.00983 3.10357 -3.09400 0.02943 0.01182 3.13525 -0.00679 -3.13929 3.13121 -0.00128 0.00235 3.13769 -3.12309 0.01225 -0.00020 3.12940 -3.11340 0.01620 -0.00386 3.13418 -3.12723 0.01081 0.00857 -3.12675 3.14105 0.00573 0.00830 -3.12132 -3.11863 0.03494 -0.00629 3.13885 3.12064 -0.01740 -2.62706 -0.51632 1.56988 0.52970 2.64045 -1.55654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.002754 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.031795e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 16 17 17 17 2 4 18 19 3 8 5 9 6 20 21 6 7 22 10 11 12 23 13 24 15 25 16 26 13 27 28 15 16 17 29 30 31 32 33 1.5224 1.5459 1.1054 1.1109 1.4321 1.4113 1.4929 1.4207 1.5173 1.1055 1.1123 1.3732 1.4956 1.0969 1.421 1.4222 1.4151 1.0972 1.4119 1.0949 1.411 1.0962 1.4103 1.0957 1.4129 1.0958 1.0957 1.4185 1.4193 1.519 1.0972 1.0972 1.1044 1.1044 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 4 4 18 1 1 3 2 2 5 1 1 1 6 6 20 3 3 6 4 4 5 5 5 10 2 2 12 3 3 13 7 7 15 7 7 16 8 8 13 9 9 12 15 15 16 10 10 14 11 11 14 14 14 14 31 31 32 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 18 19 18 19 19 3 8 8 5 9 9 6 20 21 20 21 21 6 7 7 5 22 22 10 11 11 12 23 23 13 24 24 15 25 25 16 26 26 13 27 27 12 28 28 16 17 17 14 29 29 14 30 30 31 32 33 32 33 33 110.8752 110.5589 109.1157 110.8235 108.4014 106.946 118.7401 121.6157 119.6351 119.0683 118.7801 122.1095 110.0785 110.2847 109.7691 110.3317 109.7277 106.5878 118.874 120.8654 120.2591 121.9455 118.4893 119.5632 120.8882 121.4557 117.6245 121.078 119.1328 119.7889 121.0708 119.2927 119.63 121.1619 119.0638 119.7546 121.0511 119.3076 119.6331 119.4938 120.1565 120.3477 119.9347 119.8742 120.1902 117.6816 121.1724 121.1406 121.1903 119.4669 119.3393 121.286 119.3906 119.3231 111.5452 111.5305 111.0334 108.0621 107.224 107.2312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 4 4 18 18 19 19 2 2 2 18 18 18 19 19 19 1 1 8 8 1 1 3 3 2 2 9 9 2 2 5 5 1 1 20 20 21 21 3 3 7 7 3 3 6 6 5 5 11 11 5 5 10 10 2 2 23 23 3 3 24 24 7 7 25 25 7 7 26 26 8 8 27 27 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 3 8 3 8 3 8 6 20 21 6 20 21 6 20 21 5 9 5 9 12 23 12 23 6 7 6 7 13 24 13 24 5 22 5 22 5 22 4 22 4 22 10 11 10 11 15 25 15 25 16 26 16 26 13 27 13 27 12 28 12 28 14 29 14 29 14 30 14 30 9 28 9 28 10 29 10 29 11 30 11 30 31 32 33 31 32 36.9543 -144.1457 160.2787 -20.8213 -82.3694 96.5306 -50.4786 -172.4501 70.4036 -173.6506 64.3778 -52.7684 69.2732 -52.6983 -169.8446 -2.4625 179.8449 178.6153 0.9227 -179.2152 0.9854 -0.3248 179.8757 -18.0352 162.4174 159.5772 -19.9702 -0.8356 178.2339 -178.4546 0.6149 33.8257 -145.6564 155.7694 -23.7128 -87.0813 93.4365 0.7861 -179.7372 -179.6636 -0.1869 136.4477 -45.6473 -43.0934 134.8115 177.4077 -4.2111 -0.5753 177.806 -177.2777 1.6713 0.6931 179.6422 -0.3834 -179.866 179.4147 -0.0679 0.1357 179.7715 -178.9307 0.7051 -0.0094 179.3009 -178.3795 0.9307 -0.2307 179.5694 -179.1764 0.6237 0.4791 -179.1555 179.9607 0.3261 0.48 -178.8312 -178.6856 2.0033 -0.3615 179.8382 178.8044 -0.9959 -150.4901 -29.5522 89.9785 30.3732 151.3112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:17,12,13,4,8,1,9,6,15,16,10,11,14,2,7,3,5/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s5;s2;s3;s7;s7;s8;s9s12;;s10s14;s11s14;s14;s1;s1;s4;s4;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.504876 0.000000 2.526679 1.414695 0.000000 1.537023 2.526379 2.887125 0.000000 2.875217 2.489060 1.476772 2.487358 0.000000 2.517868 2.861049 2.452162 1.498555 1.346241 0.000000 4.324714 3.814171 2.541807 3.855847 1.480704 2.460841 0.000000 2.520374 1.399918 2.435294 3.779310 3.776067 4.254611 4.965755 0.000000 3.810066 2.431784 1.402369 4.261257 2.516251 3.718379 2.947202 2.798469 0.000000 5.323870 4.862794 3.585521 4.567521 2.501796 3.151555 1.402977 5.998170 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8.790079 6.395180 7.313751 4.919483 9.366371 6.777690 4.614252 4.118374 9.100278 7.862972 2.181605 3.430440 2.728669 1.104443 10.240463 9.044297 9.387774 9.255031 7.124211 10.408064 5.836574 5.559130 4.816272 9.976334 7.884033 3.754108 2.526645 0.000000 9.251268 8.728130 7.346299 8.604589 6.393111 7.098589 4.919696 9.738941 7.163114 4.116748 4.616656 9.595563 8.377757 2.181386 2.725275 3.433216 1.104397 10.325138 9.266794 9.136509 8.941864 6.724894 10.775192 6.221202 4.812403 5.563986 10.540394 8.492109 2.517751 3.760174 1.787692 0.000000 9.037563 8.663463 7.376847 8.488725 6.352731 6.982475 4.895595 9.731550 7.372092 4.356895 4.353652 9.719656 8.613411 2.177697 3.093231 3.087580 1.107740 10.139505 8.841129 8.897282 9.030565 6.548906 10.711425 6.561149 5.193249 5.177103 10.688097 8.839324 3.208925 3.192919 1.780848 1.780893 0.000000 0.9674273 0.2753646 0.2273353 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= 198 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8224 LenP2D= 27279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.51D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -656.213953685359 -656.327310800731 -0.113357115372 -656.494323918029 -0.167013117297 -656.493747432740 0.000576485289 -656.495706405982 -0.001958973242 -656.496054766648 -0.000348360667 -656.496068760543 -0.000013993895 -656.496071859217 -0.000003098674 -656.496128213986 -0.000056354769 -656.496128376529 -0.000000162543 -656.496128400758 -0.000000024229 -656.496128503215 -0.000000102456 -656.496128510193 -0.000000006978 -656.496128510331 -0.000000000139 -656.496128510391 -0.000000000060 -656.496128510381 0.000000000010 -656.496128510 16 6.536995849557e+02 -3.696985199048e+03 1.300171975492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.80815667e-02 -1.91881552e-01 -2.07775252e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004031967 -0.008279641 -0.004269195 -0.008111165 -0.002457017 0.001307958 0.001662416 -0.008878724 0.000262684 -0.008721886 -0.007240915 0.003910029 0.004895130 0.013581334 -0.004568354 -0.004674748 -0.017728771 0.002479185 -0.007350878 -0.004073965 0.002770356 -0.002059404 -0.002005150 0.000008561 0.007684571 0.005953063 0.000607585 -0.001064381 -0.003728835 0.005556550 -0.003524314 0.001860046 -0.005889219 -0.008819100 0.008508587 -0.002073417 0.003297274 0.009310365 0.000816187 0.006458316 0.003822011 0.000670646 0.002707015 -0.000352535 0.002679222 0.000451880 0.000968927 -0.003651800 0.011091988 0.003415667 -0.000841148 0.000401570 0.001481963 -0.000816462 0.001501933 -0.001421769 0.000722729 0.000549761 0.000578115 0.000775921 -0.001114172 -0.000164685 0.000310169 0.007766790 -0.000869267 0.000447616 -0.005278573 -0.002983894 -0.000843092 0.002703027 0.000341851 0.000477501 -0.002867535 -0.001277904 0.003514997 -0.002946067 0.000058881 -0.002933312 -0.003870550 0.003810810 -0.000636358 0.000794459 0.005294295 0.000403655 0.004225806 0.000564658 0.004327048 0.002943857 0.002157106 -0.004741642 0.000023114 0.002347256 -0.003874379 0.001170946 0.000564029 0.004336540 0.004104887 -0.003155893 -0.001246764 0.017728771 0.004586598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.503414070847 -656.503794799340 -0.000380728492 -656.503795076490 -0.000000277150 -656.503795771298 -0.000000694808 -656.503844898201 -0.000049126904 -656.503845074285 -0.000000176084 -656.503845053682 0.000000020603 -656.503845198431 -0.000000144749 -656.503845209058 -0.000000010627 -656.503845209347 -0.000000000290 -656.503845209389 -0.000000000042 -656.503845209399 -0.000000000009 -656.503845209 12 6.529264563446e+02 -3.669880234245e+03 1.287034743383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -9.911932 -9.909391 -9.909120 -9.908454 -9.908175 -9.900655 -9.899440 -9.899090 -9.899021 -9.898883 -9.898871 -9.898657 -9.898351 -9.898175 -9.897368 -9.896742 -9.890430 -0.788982 -0.772459 -0.737546 -0.711500 -0.680293 -0.669805 -0.663025 -0.647608 -0.611544 -0.566601 -0.550918 -0.537931 -0.532216 -0.512143 -0.470119 -0.458532 -0.431061 -0.416804 -0.414348 -0.402554 -0.398131 -0.380240 -0.378000 -0.369808 -0.366126 -0.358736 -0.354223 -0.340083 -0.338027 -0.330952 -0.319841 -0.308674 -0.308582 -0.304445 -0.291317 -0.278173 -0.273795 -0.255953 -0.221648 -0.216333 -0.211913 -0.180277 -0.060978 -0.037168 -0.032260 -0.025885 0.025028 0.090018 0.093398 0.097899 0.105708 0.113619 0.115044 0.118989 0.129932 0.136074 0.142430 0.147210 0.153894 0.155349 0.158657 0.164176 0.170956 0.176768 0.178716 0.182657 0.191146 0.196823 0.205088 0.210241 0.216114 0.223516 0.230756 0.239517 0.251376 0.256514 0.261086 0.261631 0.267499 0.286194 0.292172 0.297275 0.311196 0.316444 0.325885 0.332491 0.336263 0.341697 0.344113 0.349028 0.356351 0.360031 0.365089 0.371134 0.378170 0.379608 0.383241 0.396097 0.400823 0.405017 0.413278 0.416694 0.421545 0.425161 0.430833 0.431402 0.442133 0.448756 0.455632 0.465393 0.471707 0.496797 0.507477 0.509705 0.518292 0.537723 0.555837 0.564371 0.571970 0.580713 0.589018 0.602555 0.621007 0.641209 0.643467 0.651125 0.676000 0.687945 0.690940 0.731342 0.751735 0.760264 0.774142 0.798387 0.819693 0.879603 0.894807 0.910125 0.916540 0.936637 0.954835 0.969660 0.979268 0.984947 0.995686 1.001130 1.009106 1.035023 1.056903 1.084286 1.089216 1.096874 1.132825 1.146825 1.167095 1.177495 1.190007 1.204060 1.222162 1.247618 1.274746 1.290417 1.296387 1.333261 1.370091 1.433652 1.479917 1.488793 22.293454 22.432689 22.510288 22.573226 22.581702 22.592262 22.606090 22.618999 22.646474 22.660800 22.683673 22.703728 22.717819 22.725345 22.762409 22.795651 22.801408 15.956562 15.954082 15.953556 15.953801 15.953677 15.955829 15.954202 15.957668 15.954150 15.955691 15.955003 15.954876 15.954506 15.956806 15.954990 15.954076 15.956156 1.453074 1.479242 1.476880 1.482820 1.558556 1.587202 1.611774 1.564862 1.532744 1.483866 1.420363 1.444647 1.485825 1.402110 1.340538 1.048833 1.200150 1.231457 1.134554 1.164192 1.333650 1.229564 1.264239 0.951224 1.186672 1.320025 1.298064 1.243781 1.136985 1.142352 1.204415 1.195243 1.081992 1.379043 1.339124 1.472787 1.455450 1.132271 1.130119 1.171515 1.199063 1.256330 1.387923 1.347418 1.416216 1.436182 1.529510 1.169991 1.377185 1.159006 1.203084 1.260094 1.232426 1.421945 1.214552 1.109751 1.095860 1.132386 1.199588 1.333864 1.191097 1.169365 1.204073 1.038620 1.159183 1.217661 0.990182 1.293996 1.060051 1.374566 1.087802 1.177871 1.570954 1.011679 1.411191 1.347316 1.181684 1.335986 1.173039 1.527781 1.426181 1.377707 1.355851 1.550966 1.682243 1.488644 1.606428 1.658501 1.584267 1.911338 1.655407 1.626489 1.839379 1.505008 1.856895 1.622925 1.619284 1.946874 1.980630 1.744574 2.002286 1.677727 1.841423 1.736101 1.974390 2.106895 1.800060 2.293508 1.947373 1.746313 1.749989 1.815227 2.019291 1.977321 2.018596 2.072040 2.131779 2.187044 1.913201 2.152138 2.281752 2.177114 2.415510 3.181275 3.361128 2.541857 1.987394 2.408488 2.340530 2.151664 2.280142 2.242652 2.322087 2.099740 2.231885 2.639901 2.852327 3.007658 2.945320 2.974391 2.859567 2.947987 3.044363 3.025878 3.041235 2.867445 2.947042 2.966556 2.944495 2.673058 2.696846 2.644393 2.672351 2.727520 2.779674 2.985599 2.583862 2.660755 2.610168 2.706613 2.972813 2.731907 2.773847 2.759524 2.773475 2.798750 2.904770 2.937962 57.410675 57.407703 57.412101 57.412063 57.408366 57.405260 57.408243 57.405429 57.398115 57.388392 57.389532 57.398989 57.393612 57.402980 57.391946 57.380706 57.384504 6.529264563446D+02 PT2067.199S 2017-12-17T12:05:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.599101 0.334333 0.120454 -0.455989 0.268176 -0.397183 0.285773 -0.438939 -0.379440 -0.415915 -0.395464 -0.245011 -0.268653 0.453904 -0.399123 -0.399869 -0.824193 0.221963 0.226952 0.214394 0.220840 0.251228 0.240351 0.259581 0.249493 0.254660 0.228709 0.230226 0.234753 0.236323 0.225659 0.225423 0.235686 0.00000 -9.90065 -9.89944 -9.89909 -9.89902 -9.89888 -9.89887 -9.89866 -9.89835 -9.89817 -9.89737 -9.89674 -9.89043 -0.78898 -0.77246 -0.73755 -0.71150 -0.68029 -0.66981 -0.66303 -0.64761 -0.61154 -0.56660 -0.55092 -0.53793 -0.53222 -0.51214 -0.47012 -0.45853 -0.43106 -0.41680 -0.41435 -0.40255 -0.39813 -0.38024 -0.37800 -0.36981 -0.36613 -0.35874 -0.35422 -0.34008 -0.33803 -0.33095 -0.31984 -0.30867 -0.30858 -0.30445 -0.29132 -0.27817 -0.27380 -0.25595 -0.22165 -0.21633 -0.21191 -0.18028 -0.06098 -0.03717 -0.03226 -0.02588 0.02503 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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 1 C 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.17425 0.81418 0.72131 0.67384 0.91286 0.86768 0.89665 0.23152 0.12942 0.17545 1.17439 0.81378 0.75377 0.42310 0.91030 0.90444 0.76333 -0.17412 -0.08456 0.18156 1.17435 0.81375 0.74720 0.51340 0.90084 0.91734 0.78380 -0.10593 -0.09024 0.21471 1.17426 0.81425 0.72256 0.64895 0.86452 0.91323 0.89564 0.07473 0.18642 0.16831 1.17435 0.81380 0.75146 0.43256 0.89089 0.91367 0.79641 -0.17366 -0.08177 0.20818 1.17442 0.81399 0.74760 0.57010 0.90254 0.91400 0.76542 0.12837 0.12552 0.24778 1.17435 0.81385 0.74997 0.47515 0.89964 0.81740 0.88340 -0.10755 0.13796 -0.15609 1.17438 0.81401 0.75018 0.56164 0.92495 0.91891 0.77300 0.18610 0.08246 0.25450 1.17438 0.81396 0.75189 0.56118 0.93720 0.91560 0.76169 0.17694 0.05088 0.24391 1.17439 0.81398 0.75060 0.56458 0.91420 0.80125 0.89479 0.07364 0.24345 0.19466 1.17439 0.81395 0.75128 0.55787 0.92563 0.79933 0.88628 0.11085 0.21037 0.17221 1.17442 0.81415 0.75462 0.52963 0.91989 0.92117 0.76186 0.07896 0.04740 0.24055 1.17440 0.81414 0.75289 0.53166 0.90535 0.93712 0.76595 -0.02080 0.15756 0.24198 1.17443 0.81405 0.75761 0.39721 0.89472 0.79585 0.87745 -0.11130 0.09792 -0.12819 1.17439 0.81404 0.75018 0.55388 0.91958 0.80348 0.88857 0.14124 0.20363 0.14225 1.17439 0.81404 0.75038 0.55204 0.91299 0.81130 0.88757 0.07133 0.24856 0.16965 1.17420 0.81432 0.72360 0.72904 0.87688 0.92208 0.93096 0.15712 0.23315 0.24796 0.51414 0.26205 0.50921 0.26503 0.51349 0.27087 0.50738 0.26897 0.51665 0.23997 0.51672 0.24987 0.51556 0.22317 0.51628 0.23980 0.51603 0.22659 0.51635 0.25809 0.51644 0.25700 0.51648 0.25674 0.51647 0.25463 0.51014 0.26525 0.51014 0.26579 0.50688 0.25792 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.597171 0.334013 0.130793 -0.462881 0.274090 -0.389737 0.311909 -0.440125 -0.387618 -0.425538 -0.402166 -0.242641 -0.260258 0.430250 -0.391247 -0.392269 -0.809318 0.223814 0.225763 0.215642 0.223645 0.243385 0.233405 0.261278 0.243927 0.257387 0.225560 0.226557 0.226780 0.228896 0.224612 0.224068 0.235197 0.00000 1.07637875e-01 -1.97874169e-01 -5.01696374e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2736 -0.5029 -0.0128 0.5727 -86.5307 -94.0871 -100.5740 3.3621 1.6292 -4.1455 7.1999 -0.3565 -6.8434 3.3621 1.6292 -4.1455 6.4810 8.6553 6.1697 -20.5718 6.2730 -4.4024 11.6446 -3.6046 1.6381 -5.5117 -4547.3443 -1213.2507 -403.0337 -41.6380 -15.2216 -81.9194 133.1039 -77.7543 140.7995 -1008.4841 -893.2209 -290.0920 10.1375 -23.0005 -6.2794 0 -656.5038452 4.604E-9 1.306E-5 5.3529502,-0.2650379,-5.0879123,2.4996266,1.2112564,-3.0820424 C01[X(C17H16)] 0.1076379 -0.1978742 -0.005017 @ 0.000004712 -0.000025367 -0.000016234 0.000060626 -0.000004845 0.000017085 -0.000044457 0.000020676 0.000007286 0.000002687 -0.000019364 0.000003132 -0.000002811 -0.000034434 0.000001431 0.000003569 0.000006375 0.000011491 0.000005831 0.000035290 -0.000007806 -0.000003041 0.000019523 -0.000016642 -0.000016698 0.000013011 0.000003384 0.000014259 -0.000011819 0.000011241 0.000029329 -0.000009953 -0.000024713 -0.000013984 -0.000012870 -0.000005801 0.000013452 -0.000001032 0.000004468 -0.000002711 0.000005601 0.000005078 -0.000013426 -0.000006454 0.000001788 -0.000017601 0.000001572 0.000005159 0.000000213 0.000000443 -0.000003242 -0.000001892 -0.000000523 0.000019344 -0.000021413 0.000011511 0.000000710 0.000006879 0.000008475 0.000003173 -0.000001874 0.000015072 -0.000003505 -0.000000936 -0.000005899 -0.000009947 -0.000003481 -0.000003204 0.000000963 -0.000011105 -0.000002950 0.000008394 -0.000002367 0.000003181 -0.000003775 0.000000532 -0.000004872 -0.000000867 -0.000001195 -0.000002035 -0.000002858 -0.000002185 -0.000000682 -0.000001382 0.000006261 0.000004449 -0.000005313 0.000004612 0.000000273 0.000001088 0.000001208 -0.000002935 -0.000003957 -0.000000484 0.000003745 -0.000000757 0.000007492 0.000000042 0.000001584 204.18189999999993 AuxInfo=1/0/N:17,12,13,4,8,1,9,6,15,16,10,11,14,2,7,3,5/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s5;s2;s3;s7;s7;s8;s9s12;;s10s14;s11s14;s14;s1;s1;s4;s4;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000235416 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:17,12,13,4,8,1,9,6,15,16,10,11,14,2,7,3,5/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s5;s2;s3;s7;s7;s8;s9s12;;s10s14;s11s14;s14;s1;s1;s4;s4;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6621.inp" -scrdir="/scratch/" chk=000235416-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235416 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000107 0.000042 0.045747 0.009440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.456892e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.4151992708 202 472 202 59 59 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 33 33 33 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 0 204.18189999999993 AuxInfo=1/0/N:17,12,13,4,8,1,9,6,15,16,10,11,14,2,7,3,5/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s5;s2;s3;s7;s7;s8;s9s12;;s10s14;s11s14;s14;s1;s1;s4;s4;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.522446 0.000000 2.542756 1.432128 0.000000 1.545910 2.526854 2.896995 0.000000 2.890211 2.521348 1.492883 2.528362 0.000000 2.510505 2.877996 2.468608 1.517316 1.373151 0.000000 4.344789 3.875112 2.599318 3.903306 1.495606 2.488401 0.000000 2.561722 1.411324 2.457983 3.776078 3.815839 4.278202 5.044075 0.000000 3.843089 2.455343 1.420745 4.273771 2.549904 3.752466 3.047057 2.814140 0.000000 5.330476 5.022425 3.786875 4.525502 2.537369 3.048062 1.421023 6.230192 4.183072 0.000000 5.088256 4.431888 3.156293 4.984792 2.545462 3.672870 1.422185 5.401633 3.202122 2.432293 0.000000 3.864611 2.460948 2.850156 4.918087 4.342546 5.129420 5.287612 1.415108 2.445487 6.476843 5.425145 0.000000 4.361596 2.839328 2.466240 5.113660 3.844413 4.913808 4.451687 2.442834 1.411861 5.586036 4.463135 1.412874 0.000000 7.184487 6.668156 5.320394 6.681472 4.375800 5.184151 2.880953 7.706314 5.268052 2.465001 2.466232 7.664803 6.545507 0.000000 6.666994 6.296471 4.989359 5.906432 3.836886 4.407273 2.466850 7.445554 5.151706 1.411011 2.811114 7.551421 6.517371 1.418509 0.000000 6.473931 5.836185 4.529422 6.263313 3.840917 4.858118 2.465934 6.768079 4.393972 2.809033 1.410342 6.672790 5.586850 1.419258 2.428370 0.000000 8.689714 8.166836 6.811490 8.171200 5.894208 6.664010 4.399779 9.167256 6.654788 3.860073 3.860500 9.044655 7.863076 1.519016 2.559341 2.559587 0.000000 1.105383 2.172942 3.442508 2.196965 3.942514 3.474987 5.418697 2.686131 4.611061 6.360305 6.170158 4.089547 4.872568 8.274256 7.720363 7.563497 9.783344 0.000000 1.110931 2.158646 2.993079 2.169856 3.167481 2.814801 4.453987 3.119232 4.276529 5.524155 4.993154 4.369686 4.833943 7.142522 6.766438 6.339364 8.604266 1.780981 0.000000 2.190197 3.483176 3.932142 1.105507 3.397275 2.165650 4.630709 4.669630 5.333911 5.119201 5.699822 5.901951 6.173566 7.256589 6.441957 6.909942 8.699425 2.570683 2.461582 0.000000 2.188624 2.862628 3.235336 1.112252 3.031563 2.163027 4.379114 3.914285 4.449322 4.829124 5.574497 4.974175 5.189466 7.136965 6.235414 6.827002 8.622644 2.492776 3.089418 1.778008 0.000000 3.458376 3.968035 3.472491 2.256797 2.138912 1.096882 2.689283 5.372120 4.661311 2.800482 3.915075 6.206575 5.906516 4.956970 4.042286 4.878056 6.348659 4.362827 3.604997 2.460258 2.825498 0.000000 2.764380 2.168703 3.448992 4.118365 4.688395 4.921131 6.002078 1.097161 3.911288 7.169125 6.391777 2.179214 3.437152 8.718449 8.424728 7.774413 10.189782 2.452445 3.268319 4.845145 4.222556 5.991959 0.000000 4.717497 3.447427 2.177074 4.907630 2.767389 4.088720 2.703322 3.908918 1.094936 3.672210 2.692386 3.435320 2.172742 4.448812 4.426832 3.656946 5.760922 5.568010 5.094950 5.941988 5.074461 4.820366 5.006028 0.000000 5.249596 5.109413 4.027239 4.191777 2.741911 2.843705 2.175855 6.354660 4.582990 1.096187 3.427287 6.720348 5.947904 3.452695 2.174355 3.904883 4.732707 6.191916 5.586476 4.719130 4.312017 2.454552 7.224523 4.207987 0.000000 4.798983 4.028145 2.916438 5.030824 2.757862 3.939707 2.179177 4.831961 2.876820 3.428550 1.095724 4.805146 3.939811 3.452504 3.906756 2.172061 4.730623 5.837388 4.598446 5.774026 5.695510 4.388618 5.790776 2.606484 4.337479 0.000000 4.742360 3.450761 3.945956 5.878840 5.438267 6.196475 6.359707 2.182050 3.440911 7.543511 6.423357 1.095808 2.182085 8.649308 8.586496 7.622973 9.989392 4.784197 5.223604 6.824369 5.876463 7.280671 2.510681 4.343070 7.786339 5.747572 0.000000 5.457261 3.935015 3.454987 6.169073 4.723833 5.877341 5.094152 3.438863 2.176033 6.145112 4.932690 2.180337 1.095735 6.818355 6.914884 5.866363 8.013518 5.949407 5.909223 7.240252 6.198403 6.821987 4.346478 2.499003 6.571693 4.424666 2.517546 0.000000 7.476295 7.185612 5.908956 6.558143 4.708278 5.096487 3.453877 8.356493 6.088494 2.172105 3.908203 8.480479 7.444393 2.177453 1.097226 3.426194 2.764059 8.496266 7.626826 7.017333 6.788991 4.581988 9.320280 5.347810 2.494833 5.003889 9.513118 7.816937 0.000000 7.165431 6.455949 5.208334 7.123213 4.714318 5.780149 3.452964 7.258125 4.921329 3.906182 2.170653 7.048562 5.949621 2.177927 3.426008 1.097197 2.763636 8.239361 6.936900 7.768192 7.739082 5.853566 8.251815 4.190494 5.002025 2.490601 7.919031 6.106867 4.338044 0.000000 9.151084 8.488849 7.122300 8.790078 6.395179 7.313750 4.919482 9.366371 6.777689 4.614252 4.118374 9.100278 7.862972 2.181605 3.430440 2.728669 1.104442 10.240463 9.044297 9.387775 9.255032 7.124211 10.408063 5.836574 5.559130 4.816271 9.976333 7.884033 3.754108 2.526645 0.000000 9.251268 8.728130 7.346299 8.604589 6.393110 7.098589 4.919695 9.738941 7.163114 4.116748 4.616657 9.595563 8.377757 2.181386 2.725275 3.433216 1.104397 10.325138 9.266794 9.136510 8.941864 6.724895 10.775192 6.221202 4.812403 5.563986 10.540394 8.492109 2.517751 3.760174 1.787692 0.000000 9.037564 8.663463 7.376847 8.488725 6.352731 6.982475 4.895595 9.731550 7.372092 4.356895 4.353652 9.719656 8.613411 2.177697 3.093232 3.087580 1.107740 10.139505 8.841129 8.897283 9.030566 6.548907 10.711426 6.561149 5.193250 5.177103 10.688097 8.839325 3.208925 3.192919 1.780849 1.780893 0.000000 C17H16 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 0 204.18189999999993 AuxInfo=1/0/N:17,12,13,4,8,1,9,6,15,16,10,11,14,2,7,3,5/E:(9,10)(11,12)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:33CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3;s4s5;s5;s2;s3;s7;s7;s8;s9s12;;s10s14;s11s14;s14;s1;s1;s4;s4;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9674273 0.2753646 0.2273353 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= 9045 NPrTT= 46158 LenC2= 8224 LenP2D= 27279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.51D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -656.243763748198 -656.347892042234 -0.104128294036 -656.500619862936 -0.152727820702 -656.496879677092 0.003740185844 -656.503320352135 -0.006440675043 -656.503715539071 -0.000395186936 -656.503730641652 -0.000015102581 -656.503735260468 -0.000004618816 -656.503893487638 -0.000158227169 -656.503893620447 -0.000000132809 -656.503893661968 -0.000000041521 -656.503893789713 -0.000000127745 -656.503893798306 -0.000000008593 -656.503893798430 -0.000000000124 -656.503893798496 -0.000000000066 -656.503893798467 0.000000000029 -656.503893798 16 6.529261464162e+02 -3.669879809183e+03 1.287034569697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 4.86D+02 1.34D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 9.90D+01 2.06D+00. 99 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 4.99D-01 5.97D-02. 99 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 1.33D-04 8.44D-04. 63 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 2.35D-08 1.30D-05. 6 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 3.30D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 8.44D-15 1.00D-09 XBig12= 1.57D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.954 -2.286 191.376 -7.604 -6.176 108.489 426.101 -10.515 409.700 -24.007 -23.339 198.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2069S 2017-12-17T12:14:49.000+01:00 -9.91193 -9.90939 -9.90913 -9.90847 -9.90818 -9.90066 -9.89944 -9.89909 -9.89902 -9.89889 -9.89887 -9.89865 -9.89836 -9.89818 -9.89737 -9.89675 -9.89043 -0.78899 -0.77247 -0.73755 -0.71150 -0.68029 -0.66980 -0.66303 -0.64761 -0.61154 -0.56660 -0.55092 -0.53794 -0.53222 -0.51215 -0.47012 -0.45854 -0.43107 -0.41681 -0.41435 -0.40255 -0.39813 -0.38024 -0.37800 -0.36981 -0.36612 -0.35874 -0.35422 -0.34008 -0.33803 -0.33096 -0.31984 -0.30868 -0.30858 -0.30445 -0.29131 -0.27818 -0.27380 -0.25596 -0.22164 -0.21633 -0.21191 -0.18028 -0.06098 -0.03716 -0.03226 -0.02589 0.02503 0.09001 0.09339 0.09789 0.10570 0.11362 0.11504 0.11898 0.12993 0.13607 0.14243 0.14721 0.15389 0.15535 0.15865 0.16418 0.17095 0.17677 0.17872 0.18265 0.19114 0.19683 0.20509 0.21024 0.21611 0.22351 0.23075 0.23951 0.25138 0.25651 0.26109 0.26163 0.26749 0.28619 0.29216 0.29725 0.31119 0.31644 0.32588 0.33249 0.33625 0.34169 0.34410 0.34903 0.35635 0.36005 0.36506 0.37112 0.37816 0.37962 0.38324 0.39609 0.40082 0.40502 0.41328 0.41667 0.42150 0.42515 0.43083 0.43139 0.44213 0.44876 0.45563 0.46540 0.47169 0.49679 0.50749 0.50969 0.51827 0.53773 0.55583 0.56437 0.57196 0.58070 0.58900 0.60255 0.62099 0.64121 0.64346 0.65111 0.67599 0.68792 0.69091 0.73133 0.75172 0.76027 0.77414 0.79838 0.81970 0.87960 0.89480 0.91012 0.91654 0.93663 0.95484 0.96967 0.97926 0.98495 0.99569 1.00113 1.00910 1.03503 1.05691 1.08429 1.08922 1.09687 1.13283 1.14682 1.16706 1.17746 1.19000 1.20407 1.22215 1.24761 1.27474 1.29040 1.29636 1.33325 1.37009 1.43366 1.47991 1.48880 22.29345 22.43269 22.51028 22.57323 22.58170 22.59226 22.60608 22.61900 22.64647 22.66080 22.68367 22.70372 22.71782 22.72534 22.76240 22.79565 22.80140 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.597080 0.333844 0.130659 -0.462775 0.274150 -0.389881 0.312157 -0.440056 -0.387621 -0.425672 -0.402277 -0.242665 -0.260166 0.430296 -0.391258 -0.392280 -0.809354 0.223808 0.225764 0.215633 0.223657 0.243429 0.233392 0.261307 0.243938 0.257408 0.225567 0.226530 0.226753 0.228884 0.224625 0.224080 0.235204 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 C C C C C C C C C C C C C C C C C -0.147508 0.333844 0.130659 -0.023485 0.274150 -0.146452 0.312157 -0.206664 -0.126314 -0.181733 -0.144869 -0.017098 -0.033636 0.430296 -0.164505 -0.163396 -0.125445 0.00000 1.00039867e-01 1.90390547e-01 6.68942653e-02 2.53953843e+02 -2.28620254e+00 1.91375653e+02 -7.60350803e+00 -6.17562875e+00 1.08489113e+02 -2.7304 -0.0006 -0.0004 0.0005 5.0096 9.6806 25.3226 48.7223 65.4125 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0844 48.6731 65.3961 73.7655 129.3850 159.5503 179.2025 237.9256 278.7293 285.8580 322.3163 350.2473 408.6224 416.7520 425.8149 449.5761 488.2403 506.2909 543.5653 568.1237 605.3264 628.2877 647.4120 692.2894 726.4492 747.6114 770.3208 775.5230 790.3784 816.1047 844.2604 848.9007 852.2378 885.0541 922.8996 949.9720 955.6055 959.0692 976.2321 986.1849 991.0237 1014.1775 1032.1985 1041.4487 1046.5345 1053.7371 1108.8198 1123.8211 1151.7382 1164.6605 1175.7159 1195.4080 1200.0826 1215.2533 1224.3651 1275.2655 1283.8381 1304.3473 1312.4053 1336.5471 1349.8722 1367.5392 1379.1640 1396.8389 1407.1108 1438.7753 1451.8179 1456.7859 1471.0656 1472.7210 1483.8354 1507.0808 1569.9230 1573.9451 1609.7555 1622.3173 1625.9459 2943.9715 2956.7826 2973.0599 3037.4131 3040.5100 3053.9547 3083.2673 3114.6114 3115.1640 3116.4768 3126.4572 3129.3486 3140.4307 3145.1789 3147.4577 3161.5067 1.0179 3.8715 3.8160 3.9991 3.2763 3.4444 3.6819 4.0550 3.0240 2.7953 3.5361 2.7788 2.8905 3.4694 3.3438 3.4424 4.6827 3.8028 3.5153 4.8564 3.2201 4.0717 4.5783 3.6002 3.0302 2.1458 4.1615 1.7478 3.6136 1.4873 1.6694 1.8627 1.3590 1.3336 2.4531 2.3032 1.8587 1.3889 1.3650 1.4067 1.3141 2.8654 2.1242 2.2709 1.5565 2.3203 1.9402 1.3155 1.2266 1.6698 1.1069 1.1208 1.3692 2.2796 2.9157 1.6469 1.5646 1.4032 1.5835 1.8869 2.0900 3.8662 4.8860 1.2249 3.1672 2.2974 1.1275 1.1071 1.0967 1.0538 2.5655 2.8052 5.7923 6.2512 6.4136 6.3916 7.6832 1.0691 1.0640 1.0387 1.0912 1.0962 1.0948 1.0997 1.0876 1.0867 1.0879 1.0916 1.0884 1.0952 1.0943 1.0957 1.1000 0.0004 0.0054 0.0096 0.0128 0.0323 0.0517 0.0697 0.1352 0.1384 0.1346 0.2164 0.2008 0.2844 0.3550 0.3572 0.4099 0.6577 0.5743 0.6120 0.9235 0.6952 0.9470 1.1306 1.0166 0.9422 0.7066 1.4549 0.6194 1.3300 0.5836 0.7011 0.7909 0.5816 0.6155 1.2311 1.2246 1.0001 0.7527 0.7664 0.8061 0.7604 1.7365 1.3334 1.4512 1.0044 1.5179 1.4055 0.9789 0.9586 1.3345 0.9015 0.9437 1.1618 1.9836 2.5752 1.5780 1.5194 1.4066 1.6069 1.9859 2.2438 4.2600 5.4756 1.4081 3.6947 2.8021 1.4002 1.3843 1.3983 1.3466 3.3281 3.7539 8.4113 9.1242 9.7921 9.9113 11.9676 5.4594 5.4804 5.4092 5.9317 5.9706 6.0160 6.1597 6.2161 6.2135 6.2252 6.2866 6.2796 6.3639 6.3777 6.3951 6.4781 0.5218 0.2511 0.5343 0.3649 1.8216 0.1387 0.9281 0.3779 3.3899 1.1365 2.1431 0.4287 0.4515 2.0174 3.1311 3.7607 2.2175 5.1635 6.4704 6.8677 4.3499 3.2815 3.1373 4.2290 1.3295 42.4869 5.4227 31.2397 12.0286 54.5163 15.7482 7.5576 0.6115 0.7762 3.7269 5.4375 3.0711 0.4390 0.5871 0.4431 0.0090 2.2084 3.3983 9.1435 19.9617 2.6746 3.0977 9.4815 2.1250 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