Gaussian 09 GINC-KIMIK2064 CBGUSER 000033229 EM64L-G09RevD.01 2-May-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 194.16719999999992 0 1 AuxInfo=1/0/N:13,14,16,15,11,3,12,10,8,2,9,5,7,4,6,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:35NCCC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s4;s6;s7;s8s10;s7;s1;s1;s9;s12s15;s2;s2;s3;s3;s5;s5;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30523.inp" -scrdir="/scratch/" chk=000033229.chk nprocshared=4 mem=3GB #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 000033229 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 14 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 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 5 13 14 3 4 17 18 5 19 20 6 8 21 22 7 9 10 12 11 23 15 24 11 25 26 16 33 27 28 29 30 31 32 16 34 35 1.4582 1.464 1.4639 1.5356 1.4977 1.0951 1.0993 1.5279 1.0947 1.0979 1.4045 1.395 1.0973 1.098 1.4152 1.4045 1.4045 1.4044 1.3918 1.0871 1.3951 1.0856 1.3951 1.088 1.0861 1.3952 1.088 1.0961 1.0973 1.0943 1.0958 1.0957 1.0961 1.3917 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 13 3 3 3 4 4 17 2 2 2 5 5 19 2 2 6 1 1 1 3 3 21 4 4 7 6 6 10 4 4 11 6 6 15 7 7 11 8 8 10 7 7 16 1 1 1 27 27 28 1 1 1 30 30 31 9 9 16 12 12 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 14 4 17 18 17 18 18 5 19 20 19 20 20 6 8 8 3 21 22 21 22 22 7 9 9 10 12 12 11 23 23 15 24 24 11 25 25 10 26 26 16 33 33 27 28 29 28 29 29 30 31 32 31 32 32 16 34 34 15 35 35 110.6057 110.6188 110.2858 111.8881 111.3701 108.5665 112.1653 108.8358 103.6001 111.4906 106.8127 109.9499 111.6407 109.809 107.0007 122.0203 117.2959 120.6837 110.3216 109.6236 111.2093 108.5768 109.8089 107.2141 119.2858 121.4452 119.269 119.259 119.2831 121.4579 120.0343 120.9646 119.0009 120.6839 122.7048 116.605 120.6864 120.5314 118.7822 120.0508 120.0172 119.9319 120.6707 120.5355 118.7938 112.6016 110.3022 111.9715 107.4558 109.5272 104.5854 110.5584 110.6251 112.1672 106.5282 108.3589 108.4032 120.0395 119.9853 119.9749 120.0538 119.9408 120.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 2 19 19 19 20 20 20 2 2 8 8 2 2 6 6 4 4 9 9 4 4 7 7 6 6 12 12 6 6 10 10 4 4 23 23 6 6 24 24 7 7 25 25 7 7 33 33 9 9 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 16 16 16 16 3 21 22 3 21 22 27 28 29 27 28 29 30 31 32 30 31 32 5 19 20 5 19 20 5 19 20 6 8 6 8 6 8 1 21 22 1 21 22 1 21 22 7 9 7 9 11 23 11 23 10 12 10 12 15 24 15 24 11 25 11 25 16 33 16 33 10 26 10 26 16 34 16 34 8 26 8 26 15 35 15 35 12 35 12 35 -58.6013 -178.1203 63.4953 178.9044 59.3854 -58.999 -49.8165 -169.8467 74.1266 72.872 -47.1581 -163.1849 -58.7509 -176.513 62.3163 178.5683 60.8061 -60.3646 178.3742 -59.4171 56.3438 -55.1978 67.0109 -177.2282 58.2428 -179.5485 -63.7876 90.0066 -89.9996 -35.9878 144.0061 -150.0196 29.9742 179.1538 -60.6951 56.2351 59.7714 179.9225 -63.1473 -58.7345 61.4167 178.3468 179.9572 -0.0041 -0.0364 -179.9977 -179.9656 0.2132 0.0283 -179.7928 0.0217 179.9983 179.9839 -0.0395 -179.9991 -0.9518 0.0396 179.0869 0.0009 179.9766 -179.9752 0.0005 0.0093 -179.9669 179.9854 0.0092 -0.0052 -179.958 179.8194 -0.1334 -0.0088 179.779 -179.1122 0.6756 -0.0092 179.9436 -179.9854 -0.0326 0.0217 -179.9425 179.9984 0.0342 -0.0221 179.9421 -179.8099 0.1543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 45543 LenC2= 8175 LenP2D= 26851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.10D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00356 0.00559 0.00761 0.00847 0.00935 0.01609 0.01985 0.02001 0.02036 0.02086 0.02090 0.02092 0.02099 0.02150 0.02164 0.02167 0.02169 0.02177 0.02183 0.02327 0.02532 0.03663 0.04161 0.04252 0.04865 0.05412 0.05623 0.07047 0.07066 0.07430 0.07511 0.08155 0.09352 0.09603 0.12133 0.12966 0.13062 0.13945 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16023 0.16031 0.16096 0.16384 0.17945 0.18857 0.21910 0.21999 0.22027 0.22105 0.22630 0.23385 0.24317 0.24571 0.24831 0.26020 0.29036 0.30134 0.32958 0.33735 0.33845 0.33959 0.33985 0.34014 0.34057 0.34124 0.34156 0.34182 0.34236 0.34316 0.34734 0.35040 0.35047 0.35162 0.35265 0.35270 0.35291 0.35364 0.36484 0.36837 0.38753 0.39539 0.41514 0.42056 0.42656 0.43655 0.45622 0.45717 0.45802 0.45825 0.46611 0.49430 RFO step: Lambda=-7.64216891D-08. 1 2 0.00119938 0.00000084 0.00000056 0.00000021 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.80068 2.79077 2.79161 2.93953 2.87625 2.09486 2.09173 2.91450 2.08983 2.09033 2.73651 2.64923 2.09457 2.12626 2.74380 2.71558 2.70961 2.71163 2.70066 2.07277 2.64021 2.06913 2.63538 2.07225 2.07042 2.63745 2.07275 2.11915 2.08756 2.08380 2.08787 2.08804 2.11831 2.70310 2.07075 2.07037 1.97892 1.95147 1.94814 1.97150 1.90221 1.89316 1.93345 1.90435 1.85514 1.94665 1.90394 1.91376 1.93328 1.89833 1.86611 2.12073 2.08905 2.07309 1.98128 1.87238 1.94734 1.89430 1.90369 1.85998 2.08284 2.14051 2.05983 2.08749 2.08397 2.11173 2.12719 2.07780 2.07819 2.11735 2.08490 2.08091 2.09886 2.07734 2.10698 2.09688 2.08564 2.10066 2.11250 2.06982 2.10086 1.97362 1.90873 1.92826 1.88428 1.88745 1.87865 1.91473 1.91418 1.98144 1.88462 1.88395 1.88222 2.10164 2.09487 2.08667 2.09107 2.10165 2.09046 -1.13820 3.05237 1.02135 2.92391 0.83129 -1.19974 -1.05856 3.12440 1.05965 1.16426 -0.93596 -3.00071 -0.98646 -3.05369 1.12283 3.05917 0.99194 -1.11473 -3.09239 -0.95124 1.08697 -0.93538 1.20578 -3.03920 1.07738 -3.06465 -1.02644 1.37626 -1.73782 -0.76342 2.40569 -2.79987 0.36923 -2.98876 -0.90864 1.11128 1.17017 -3.03290 -1.01298 -0.87592 1.20420 -3.05907 -3.10659 0.03883 0.00774 -3.13002 3.10581 -0.03275 -0.00902 3.13560 -0.00131 -3.14069 3.13663 -0.00275 3.13832 0.00442 0.00051 -3.13339 -0.00413 3.13974 3.13521 -0.00410 0.00169 3.14132 -3.13766 0.00197 0.00365 -3.13959 -3.14098 -0.00103 0.00285 -3.13715 3.13677 -0.00324 0.00310 -3.13684 -3.14082 0.00243 0.00167 3.14071 -3.13793 0.00111 -0.00396 3.14016 3.13605 -0.00301 -0.00001 0.00000 0.00005 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00006 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00007 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00006 0.00001 0.00001 0.00002 0.00002 0.00000 0.00005 0.00000 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00011 0.00000 0.00004 -0.00002 -0.00001 0.00004 0.00004 0.00002 -0.00007 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00005 0.00008 -0.00007 0.00005 -0.00004 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00006 0.00001 0.00002 -0.00006 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00053 0.00044 0.00037 0.00055 0.00047 0.00040 0.00015 0.00015 0.00017 0.00010 0.00010 0.00013 -0.00002 0.00001 0.00001 0.00008 0.00011 0.00012 -0.00013 -0.00012 -0.00012 -0.00010 -0.00009 -0.00009 -0.00017 -0.00016 -0.00016 0.00003 0.00003 0.00003 0.00003 0.00008 0.00009 -0.00040 -0.00030 -0.00023 -0.00042 -0.00032 -0.00025 -0.00040 -0.00030 -0.00023 -0.00007 -0.00013 -0.00007 -0.00014 0.00007 0.00004 0.00007 0.00005 0.00002 -0.00001 0.00008 0.00005 0.00002 -0.00004 -0.00004 -0.00011 0.00004 0.00000 0.00007 0.00003 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00007 0.00006 -0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00005 -0.00002 0.00002 -0.00006 0.00003 0.00008 -0.00005 0.00003 0.00001 0.00006 0.00004 -0.00003 0.00003 0.00006 0.00014 -0.00006 -0.00002 -0.00009 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00003 0.00001 0.00004 0.00002 0.00000 0.00002 0.00003 0.00006 -0.00009 0.00001 0.00001 0.00009 0.00001 -0.00002 0.00008 0.00009 -0.00006 -0.00011 -0.00005 0.00005 -0.00010 -0.00004 0.00028 -0.00006 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00002 -0.00009 0.00004 0.00004 -0.00005 0.00004 0.00000 0.00004 -0.00004 -0.00009 -0.00005 0.00014 -0.00002 -0.00006 0.00008 0.00007 -0.00006 -0.00001 0.00006 0.00002 -0.00008 0.00002 0.00008 -0.00011 0.00006 -0.00001 -0.00005 0.00003 -0.00005 -0.00017 0.00006 0.00000 0.00015 -0.00003 -0.00003 0.00001 0.00006 -0.00001 -0.00001 -0.00004 -0.00009 0.00013 0.00000 -0.00012 0.00012 0.00080 0.00080 0.00079 0.00074 0.00074 0.00073 -0.00137 -0.00143 -0.00147 -0.00129 -0.00135 -0.00140 0.00038 0.00034 0.00036 0.00026 0.00022 0.00024 -0.00006 -0.00023 -0.00014 -0.00008 -0.00025 -0.00016 -0.00001 -0.00018 -0.00009 0.00069 0.00040 0.00060 0.00031 0.00063 0.00034 0.00078 0.00071 0.00075 0.00095 0.00087 0.00091 0.00105 0.00097 0.00101 -0.00033 -0.00013 -0.00003 0.00016 0.00007 0.00022 -0.00022 -0.00007 0.00020 0.00007 0.00002 -0.00011 -0.00002 -0.00021 0.00017 -0.00002 -0.00012 0.00016 0.00002 0.00029 0.00002 0.00000 -0.00011 -0.00014 0.00031 0.00000 0.00016 -0.00015 -0.00013 -0.00013 0.00006 0.00006 -0.00013 0.00018 -0.00041 -0.00010 0.00001 -0.00009 0.00004 -0.00007 0.00004 0.00015 0.00004 0.00015 0.00003 0.00000 0.00009 -0.00003 0.00007 0.00008 -0.00003 0.00002 0.00004 0.00005 0.00005 0.00001 0.00004 0.00005 0.00019 -0.00005 -0.00001 -0.00008 0.00000 0.00002 0.00006 0.00002 0.00000 0.00002 0.00002 0.00006 0.00002 0.00004 0.00003 0.00003 0.00002 0.00002 0.00007 -0.00008 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00006 0.00008 -0.00001 -0.00007 -0.00003 -0.00003 -0.00007 -0.00004 0.00028 -0.00007 -0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00009 -0.00009 0.00009 0.00001 0.00002 -0.00004 -0.00009 -0.00005 0.00014 -0.00002 -0.00006 0.00009 0.00006 0.00000 -0.00005 0.00006 0.00006 -0.00012 0.00003 0.00011 -0.00015 0.00005 0.00004 -0.00009 0.00003 -0.00004 -0.00015 0.00006 0.00000 0.00011 0.00004 -0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00003 -0.00011 0.00015 0.00001 -0.00015 0.00014 0.00132 0.00124 0.00116 0.00129 0.00121 0.00112 -0.00122 -0.00128 -0.00130 -0.00119 -0.00125 -0.00127 0.00036 0.00035 0.00037 0.00034 0.00033 0.00036 -0.00019 -0.00035 -0.00026 -0.00018 -0.00034 -0.00025 -0.00018 -0.00034 -0.00025 0.00072 0.00043 0.00063 0.00034 0.00072 0.00043 0.00038 0.00041 0.00051 0.00053 0.00055 0.00066 0.00065 0.00067 0.00078 -0.00039 -0.00027 -0.00011 0.00002 0.00013 0.00026 -0.00015 -0.00002 0.00022 0.00006 0.00010 -0.00006 0.00000 -0.00025 0.00012 -0.00013 -0.00007 0.00016 0.00009 0.00032 0.00000 -0.00001 -0.00016 -0.00017 0.00029 -0.00003 0.00017 -0.00016 -0.00013 -0.00014 0.00013 0.00011 -0.00018 0.00015 -0.00041 -0.00008 0.00000 -0.00008 0.00001 -0.00007 0.00007 0.00014 0.00008 0.00016 2.80071 2.79077 2.79170 2.93950 2.87633 2.09494 2.09169 2.91451 2.08987 2.09038 2.73656 2.64924 2.09462 2.12630 2.74399 2.71554 2.70960 2.71155 2.70066 2.07279 2.64027 2.06915 2.63538 2.07228 2.07044 2.63751 2.07276 2.11919 2.08759 2.08383 2.08790 2.08807 2.11838 2.70302 2.07077 2.07039 1.97890 1.95148 1.94816 1.97156 1.90229 1.89315 1.93338 1.90432 1.85511 1.94658 1.90390 1.91404 1.93320 1.89827 1.86607 2.12073 2.08905 2.07310 1.98125 1.87237 1.94731 1.89439 1.90360 1.86007 2.08285 2.14053 2.05979 2.08739 2.08392 2.11187 2.12716 2.07774 2.07828 2.11741 2.08489 2.08086 2.09891 2.07740 2.10687 2.09691 2.08576 2.10052 2.11255 2.06986 2.10077 1.97365 1.90869 1.92811 1.88433 1.88746 1.87876 1.91477 1.91416 1.98148 1.88461 1.88392 1.88219 2.10161 2.09476 2.08682 2.09108 2.10150 2.09060 -1.13687 3.05361 1.02250 2.92520 0.83250 -1.19861 -1.05978 3.12312 1.05835 1.16307 -0.93722 -3.00199 -0.98610 -3.05334 1.12320 3.05951 0.99227 -1.11437 -3.09258 -0.95159 1.08671 -0.93555 1.20544 -3.03944 1.07721 -3.06499 -1.02668 1.37698 -1.73739 -0.76279 2.40602 -2.79916 0.36966 -2.98838 -0.90823 1.11179 1.17069 -3.03235 -1.01233 -0.87527 1.20488 -3.05829 -3.10698 0.03857 0.00763 -3.13001 3.10594 -0.03249 -0.00917 3.13558 -0.00110 -3.14064 3.13673 -0.00281 3.13832 0.00417 0.00063 -3.13352 -0.00421 3.13990 3.13530 -0.00378 0.00169 3.14131 -3.13782 0.00180 0.00394 -3.13962 -3.14081 -0.00118 0.00272 -3.13729 3.13689 -0.00312 0.00292 -3.13669 -3.14123 0.00234 0.00166 3.14063 -3.13793 0.00104 -0.00390 3.14031 3.13613 -0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.005707 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618761e-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 R36 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 5 13 14 3 4 17 18 5 19 20 6 8 21 22 7 9 10 12 11 23 15 24 11 25 26 16 33 27 28 29 30 31 32 16 34 35 1.4821 1.4768 1.4773 1.5555 1.522 1.1086 1.1069 1.5423 1.1059 1.1062 1.4481 1.4019 1.1084 1.1252 1.452 1.437 1.4339 1.4349 1.4291 1.0969 1.3971 1.0949 1.3946 1.0966 1.0956 1.3957 1.0969 1.1214 1.1047 1.1027 1.1049 1.1049 1.121 1.4304 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 13 3 3 3 4 4 17 2 2 2 5 5 19 2 2 6 1 1 1 3 3 21 4 4 7 6 6 10 4 4 11 6 6 15 7 7 11 8 8 10 7 7 16 1 1 1 27 27 28 1 1 1 30 30 31 9 9 16 12 12 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 13 14 14 4 17 18 17 18 18 5 19 20 19 20 20 6 8 8 3 21 22 21 22 22 7 9 9 10 12 12 11 23 23 15 24 24 11 25 25 10 26 26 16 33 33 27 28 29 28 29 29 30 31 32 31 32 32 16 34 34 15 35 35 113.3836 111.8109 111.6201 112.9587 108.9888 108.4701 110.7783 109.1111 106.2914 111.535 109.0876 109.6503 110.7685 108.7661 106.9202 121.509 119.6936 118.7791 113.5189 107.2796 111.5745 108.5356 109.0734 106.5689 119.338 122.642 118.0196 119.6041 119.4027 120.9931 121.8788 119.0493 119.0717 121.3152 119.4557 119.2276 120.2556 119.023 120.7212 120.1422 119.4986 120.3591 121.0373 118.5921 120.3705 113.08 109.362 110.481 107.9611 108.143 107.639 109.706 109.6743 113.5283 107.9806 107.9423 107.8433 120.415 120.0273 119.5577 119.8097 120.4155 119.7747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 5 5 5 14 14 14 5 5 5 13 13 13 4 4 4 17 17 17 18 18 18 3 3 17 17 18 18 2 2 2 19 19 19 20 20 20 2 2 8 8 2 2 6 6 4 4 9 9 4 4 7 7 6 6 12 12 6 6 10 10 4 4 23 23 6 6 24 24 7 7 25 25 7 7 33 33 9 9 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 5 5 5 5 5 5 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 16 16 16 3 21 22 3 21 22 27 28 29 27 28 29 30 31 32 30 31 32 5 19 20 5 19 20 5 19 20 6 8 6 8 6 8 1 21 22 1 21 22 1 21 22 7 9 7 9 11 23 11 23 10 12 10 12 15 24 15 24 11 25 11 25 16 33 16 33 10 26 10 26 16 34 16 34 8 26 8 26 15 35 15 35 12 35 12 -65.2139 174.8877 58.5188 167.5275 47.6291 -68.7398 -60.6512 179.0149 60.7134 66.7071 -53.6268 -171.9282 -56.5199 -174.9633 64.3333 175.2773 56.8339 -63.8695 -177.1811 -54.502 62.2788 -53.5931 69.0861 -174.1332 61.7296 -175.5913 -58.8105 78.8541 -99.5696 -43.7407 137.8356 -160.4209 21.1554 -171.2432 -52.061 63.6714 67.0456 -173.7722 -58.0398 -50.1863 68.9958 -175.2717 -177.9944 2.2251 0.4433 -179.3372 177.9498 -1.8765 -0.5169 179.6567 -0.0752 -179.9485 179.7154 -0.1578 179.8125 0.2534 0.0292 -179.5299 -0.2368 179.8941 179.6344 -0.2346 0.0968 179.9845 -179.7747 0.113 0.2089 -179.8851 -179.9648 -0.0587 0.1634 -179.7457 179.7235 -0.1856 0.1775 -179.7278 -179.9557 0.139 0.0954 179.9495 -179.7903 0.0638 -0.227 179.918 179.6825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:13,14,16,15,11,3,12,10,8,2,9,5,7,4,6,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:35NCCC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s4;s6;s7;s8s10;s7;s1;s1;s9;s12s15;s2;s2;s3;s3;s5;s5;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.816152 0.000000 2.451209 1.535641 0.000000 4.964137 1.497679 2.513168 0.000000 1.458230 2.532147 1.527892 3.865808 0.000000 5.726191 2.538956 3.372284 1.404501 4.729863 0.000000 6.954833 3.824625 4.601614 2.433091 6.040418 1.415184 0.000000 5.639550 2.470907 3.303151 1.395023 4.625304 2.432772 2.808853 0.000000 5.630842 2.932173 3.578466 2.450176 4.689295 1.404489 2.432871 3.723891 0.000000 7.439088 4.285227 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1.787547 0.000000 2.181962 5.298156 4.287657 6.706348 2.802162 7.368410 8.757746 7.607664 6.960413 9.446763 8.943075 9.598869 2.791713 1.120961 7.993100 9.272597 5.201321 5.396778 4.618316 4.721958 2.986448 2.702984 7.428928 5.996780 10.511279 9.688597 2.694168 3.072059 3.826314 1.800089 1.799030 0.000000 8.970998 6.049203 6.653105 4.683758 8.080549 3.479554 2.183704 4.896874 3.928393 2.711284 4.100169 1.096851 8.747055 10.370657 3.444955 2.167710 6.229271 6.821721 6.120490 6.851455 8.641244 8.139413 5.973855 5.023199 2.470150 4.807181 8.859801 9.607595 7.826094 10.694060 11.063860 10.646427 0.000000 6.935061 5.052411 5.284916 4.692980 6.113156 3.462026 3.942400 5.902441 2.164490 5.376247 6.196366 3.432904 6.395948 8.098460 1.095796 2.189362 4.596465 6.106548 4.462691 6.065177 6.935913 5.636667 6.837287 2.480138 5.986186 7.274614 5.987366 7.322286 5.767612 8.679711 8.825367 7.965013 4.345090 0.000000 8.751153 6.358640 6.760011 5.411572 7.930691 3.963723 3.459006 6.192280 3.440873 4.661603 5.891689 2.167142 8.243823 10.067129 2.191549 1.095592 6.188222 7.339256 5.976578 7.262713 8.683140 7.691800 7.273892 4.337302 4.810996 6.818964 8.058138 9.107383 7.406043 10.580796 10.750708 10.112436 2.504898 2.515036 0.000000 0.9375569 0.2502271 0.2108385 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 45543 LenC2= 8131 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.25D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -636.550570042863 -636.658640816909 -0.108070774046 -636.836286345216 -0.177645528308 -636.836194189366 0.000092155850 -636.839963559758 -0.003769370391 -636.840284614508 -0.000321054751 -636.840323792663 -0.000039178155 -636.840326463040 -0.000002670377 -636.840213271484 0.000113191556 -636.840213718707 -0.000000447222 -636.840213581284 0.000000137423 -636.840213817339 -0.000000236055 -636.840213819594 -0.000000002255 -636.840213820556 -0.000000000962 -636.840213820593 -0.000000000037 -636.840213820617 -0.000000000023 -636.840213821 16 6.344968411632e+02 -3.540769162647e+03 1.238286585319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08568170e-01 3.11649741e-01 2.22650012e-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 7 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 1 1 1 -0.007857480 -0.001425669 -0.006239665 -0.005788114 -0.008029414 0.006734729 0.005279121 0.002106436 0.008455467 -0.018567770 -0.022057614 0.009474419 0.009346200 -0.010449674 -0.009875716 -0.008208422 0.002760000 0.003481220 0.010159459 -0.002513004 -0.004764173 -0.010961233 0.004265387 0.004443907 0.000251025 0.027469922 0.002774785 0.004477775 -0.022399565 -0.005279956 0.022283195 -0.003343705 -0.010578770 0.013021378 0.019079190 -0.002224971 -0.005890025 -0.000893222 -0.016593802 -0.005536241 -0.008046450 -0.004915773 -0.021725453 0.003248853 0.009111405 0.023763376 -0.005868920 -0.010289024 -0.000887392 0.008714439 0.001703878 -0.001786744 -0.006306476 0.001297676 -0.000439965 0.005436780 -0.004221349 -0.000972535 -0.003780254 -0.002793502 -0.003411241 -0.005347815 0.002813484 0.001644379 0.012068553 0.011433887 -0.005712480 -0.002571145 0.002673213 -0.006253634 -0.003539892 0.002485417 0.005868656 0.001357820 -0.001991864 0.002263883 -0.006090268 -0.001717342 0.004487462 0.011874137 0.008254615 -0.006482063 0.000422932 -0.001091104 0.006104222 -0.001184333 -0.000138396 0.000144811 -0.005190221 0.003941901 -0.003072934 0.002106661 -0.004886836 -0.002867101 0.011173259 0.010279724 0.004574066 -0.003655931 -0.002386274 -0.001942582 0.006026180 0.001767800 0.004694401 0.004583026 -0.001139012 0.027469922 0.008498290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -636.855649347529 -636.855658309774 -0.000008962245 -636.855658170546 0.000000139227 -636.855658363135 -0.000000192589 -636.855658370933 -0.000000007798 -636.855658371446 -0.000000000513 -636.855658371587 -0.000000000141 -636.855658371597 -0.000000000010 -636.855658371602 -0.000000000005 -636.855658372 9 6.334100749414e+02 -3.503879390512e+03 1.220508484192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 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 -13.984646 -9.914537 -9.913414 -9.913184 -9.912001 -9.906366 -9.905228 -9.904833 -9.904720 -9.903967 -9.903432 -9.903124 -9.901267 -9.899937 -9.898277 -9.889045 -0.830231 -0.792040 -0.745200 -0.720762 -0.686624 -0.667567 -0.653297 -0.631277 -0.614020 -0.563628 -0.552835 -0.549201 -0.513486 -0.508979 -0.458736 -0.451865 -0.439598 -0.422462 -0.417677 -0.402433 -0.396784 -0.385781 -0.378033 -0.366317 -0.364818 -0.352267 -0.350705 -0.339944 -0.334392 -0.327637 -0.322460 -0.318408 -0.307757 -0.301683 -0.292877 -0.285653 -0.280269 -0.276437 -0.245873 -0.218857 -0.189174 -0.155656 -0.067300 -0.038726 -0.005549 0.049483 0.074187 0.080158 0.100591 0.108385 0.111976 0.114748 0.121547 0.127552 0.131437 0.133204 0.137089 0.141298 0.142457 0.149745 0.153543 0.160750 0.166253 0.171084 0.184680 0.189983 0.195097 0.198412 0.206433 0.210227 0.220752 0.225866 0.230417 0.235556 0.242289 0.247679 0.252922 0.263839 0.268844 0.279638 0.284995 0.296012 0.303030 0.305459 0.319779 0.321127 0.332533 0.335491 0.339670 0.346530 0.353932 0.359994 0.365634 0.368479 0.375405 0.381976 0.384498 0.387778 0.395270 0.399150 0.402748 0.406202 0.411677 0.423983 0.425889 0.432971 0.441192 0.451469 0.465746 0.471639 0.482479 0.505831 0.513420 0.526114 0.570424 0.574640 0.582825 0.589964 0.599361 0.612856 0.622285 0.643526 0.646069 0.673908 0.687450 0.731780 0.745601 0.779825 0.804302 0.813151 0.841662 0.852498 0.873842 0.899718 0.913721 0.936273 0.943167 0.957581 0.970349 0.993952 0.995832 1.011363 1.023585 1.026804 1.044840 1.061222 1.066851 1.079546 1.107788 1.126487 1.135138 1.157087 1.165556 1.175335 1.186249 1.211486 1.227920 1.248182 1.273159 1.297369 1.336363 1.366250 1.433826 1.463941 1.480744 1.530613 22.305045 22.478583 22.522368 22.567956 22.574116 22.586690 22.598159 22.621323 22.656833 22.677380 22.682378 22.706120 22.730860 22.770504 22.800793 31.536808 22.050100 15.958724 15.953642 15.953234 15.954715 15.957756 15.955410 15.955465 15.957731 15.954592 15.954230 15.955418 15.954370 15.954583 15.956707 15.957243 1.745203 1.470901 1.494761 1.456662 1.535653 1.638639 1.590978 1.416649 1.520424 1.514951 1.441236 1.475820 1.402800 1.300019 1.228927 1.314914 1.170066 0.972176 1.179952 1.200424 1.093073 1.241141 1.225724 1.312721 1.292656 1.082497 1.279497 1.025411 1.101260 1.268247 1.219574 1.143171 1.342898 1.298524 1.421999 1.065872 1.141591 1.486465 1.153961 1.170186 1.231465 1.652031 1.385832 1.423628 1.438683 1.562737 1.064541 1.148831 1.297360 1.200367 1.251239 1.224360 1.198554 1.271954 1.266077 1.121664 1.360804 1.187788 1.302147 1.087607 1.084836 1.082455 1.117775 1.299761 1.153880 1.131967 1.224553 1.218736 1.313439 1.352372 1.390128 1.186128 1.240361 1.271229 1.312306 1.185027 1.190622 1.359817 1.413655 1.521268 1.601289 1.382656 1.555411 1.313678 1.307502 1.641775 1.526228 1.769521 1.535230 1.701445 1.537656 1.667648 1.794536 1.891539 1.642267 2.067003 1.931295 1.678843 1.691067 2.004315 1.895495 1.776035 2.039149 1.786237 2.028114 2.066184 1.984897 2.037320 1.848859 1.962673 1.842528 2.222842 2.126457 2.020605 1.737352 2.022364 1.982563 2.211074 2.133337 2.281450 2.037307 2.593902 3.360089 2.272548 2.768038 2.470300 2.537163 1.897229 2.310024 2.174334 2.933979 2.506147 2.385179 2.970274 2.844477 3.052418 2.987950 2.958884 2.907400 2.914004 2.976187 2.941057 2.703567 2.596060 2.735349 2.842888 2.979810 2.628420 2.587137 2.641623 2.608124 2.617962 2.707634 2.679021 2.600792 2.864383 2.718702 2.916529 2.670976 2.757998 2.816274 3.060599 2.886289 3.203609 2.933445 3.442762 57.409343 57.406617 57.393537 57.407897 57.399603 57.405752 57.397315 57.410252 57.404026 57.399005 57.379682 57.400308 57.398882 57.389991 57.378226 80.072008 6.334100749414D+02 PT1689.400S Tue May 2 20:53:54 2017 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 N 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 H H H -0.036766 -0.609611 -0.410609 0.423708 -0.382582 0.179900 0.413756 -0.453030 -0.400715 -0.474742 -0.251623 -0.453136 -0.663476 -0.639623 -0.281661 -0.246306 0.218178 0.217526 0.236004 0.240407 0.225211 0.178596 0.245299 0.243245 0.240956 0.229414 0.192525 0.221108 0.246341 0.228852 0.228527 0.189719 0.240871 0.231301 0.232436 0.00000 -9.90637 -9.90523 -9.90483 -9.90472 -9.90397 -9.90343 -9.90312 -9.90127 -9.89994 -9.89828 -9.88904 -0.83023 -0.79204 -0.74520 -0.72076 -0.68662 -0.66757 -0.65330 -0.63128 -0.61402 -0.56363 -0.55283 -0.54920 -0.51349 -0.50898 -0.45874 -0.45187 -0.43960 -0.42246 -0.41768 -0.40243 -0.39678 -0.38578 -0.37803 -0.36632 -0.36482 -0.35227 -0.35070 -0.33994 -0.33439 -0.32764 -0.32246 -0.31841 -0.30776 -0.30168 -0.29288 -0.28565 -0.28027 -0.27644 -0.24587 -0.21886 -0.18917 -0.15566 -0.06730 -0.03873 -0.00555 0.04948 0.07419 0.08016 0.10059 0.10839 0.11198 0.11475 0.12155 0.12755 0.13144 0.13320 0.13709 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15940 0.83092 0.83315 0.73179 0.89184 1.08223 1.03266 0.05640 0.24259 0.21674 1.17425 0.81414 0.71781 0.70750 0.86208 0.92820 0.88640 0.09141 0.24813 0.15645 1.17430 0.81417 0.72528 0.62548 0.85545 0.92033 0.88026 0.05962 0.21521 0.13540 1.17440 0.81385 0.75543 0.40238 0.88214 0.91745 0.77487 -0.13983 -0.15322 0.14666 1.17437 0.81419 0.73217 0.62025 0.84559 0.92698 0.84459 0.04465 0.22168 0.11183 1.17435 0.81374 0.74997 0.50236 0.89256 0.91621 0.79620 -0.14112 -0.03750 0.15728 1.17436 0.81380 0.75497 0.44715 0.89398 0.92291 0.78800 -0.24168 -0.07872 0.13128 1.17439 0.81403 0.75130 0.56030 0.89926 0.92784 0.78697 0.17165 0.13270 0.24049 1.17437 0.81398 0.75151 0.55410 0.91765 0.91299 0.78564 0.18722 0.04463 0.24577 1.17437 0.81400 0.75116 0.57002 0.91458 0.91230 0.78876 0.19989 0.09470 0.24139 1.17440 0.81413 0.75367 0.52410 0.89266 0.93816 0.77733 0.02379 0.13092 0.21484 1.17438 0.81399 0.75236 0.55938 0.90803 0.91981 0.78342 0.17786 0.10447 0.24285 1.17429 0.81434 0.73336 0.69205 0.94858 0.82863 0.89823 0.22634 0.12965 0.18131 1.17431 0.81432 0.73461 0.68148 0.81464 0.93816 0.91785 0.10932 0.22241 0.20881 1.17441 0.81411 0.75302 0.53590 0.89002 0.93695 0.77914 0.01583 0.15286 0.21729 1.17441 0.81415 0.75368 0.53421 0.89639 0.93150 0.77872 0.07862 0.07313 0.21014 0.51306 0.28146 0.51458 0.26875 0.51671 0.25323 0.51119 0.25838 0.51636 0.27459 0.51019 0.32110 0.51684 0.24838 0.51822 0.24268 0.51594 0.24642 0.51642 0.25906 0.50819 0.30921 0.51328 0.26760 0.51518 0.24731 0.51386 0.26155 0.51330 0.26510 0.50879 0.30620 0.51607 0.24751 0.51644 0.25842 0.51621 0.25643 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 N 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 H H H -0.077735 -0.586371 -0.405489 0.425874 -0.336298 0.175963 0.393952 -0.458918 -0.387857 -0.461180 -0.243996 -0.436563 -0.626785 -0.615900 -0.269539 -0.244952 0.205479 0.216668 0.230056 0.230428 0.209054 0.168708 0.234786 0.239100 0.237640 0.224518 0.182608 0.219125 0.237508 0.224589 0.221595 0.185014 0.236421 0.225134 0.227363 0.00000 -2.23336340e-01 2.50447360e-01 2.04300322e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5677 0.6366 0.5193 0.9986 -88.6038 -88.8583 -100.8944 -1.9018 -6.8155 -0.3237 4.1817 3.9272 -8.1089 -1.9018 -6.8155 -0.3237 56.0094 -9.0821 -0.9039 29.1263 12.0856 -14.2989 6.8815 0.2374 0.8369 11.5119 -5073.2596 -1261.1908 -367.2112 54.0978 -87.3086 112.9577 44.7287 18.9858 19.0316 -1084.4701 -985.5484 -307.8306 -24.0683 -19.4956 15.4283 0 -636.8556584 3.242E-9 2.394E-5 3.1090136,2.9197627,-6.0287763,-1.4139205,-5.067121,-0.2406336 C01 [X(C15H19N1)] -0.2233363 0.2504474 0.2043003 @ 0.000006850 -0.000001995 -0.000028730 -0.000045278 -0.000008531 0.000026071 0.000011808 -0.000020313 0.000006596 0.000002720 -0.000043124 -0.000016150 0.000026918 -0.000029727 -0.000006083 -0.000081341 0.000038260 0.000036059 0.000131494 0.000003292 -0.000026862 0.000026341 0.000009129 0.000005809 0.000043627 -0.000004940 -0.000005704 -0.000046978 -0.000010665 0.000002087 -0.000018264 0.000014391 -0.000006339 -0.000047279 -0.000015939 0.000008601 0.000008749 0.000007221 -0.000041399 -0.000026159 -0.000012082 0.000014460 0.000041528 0.000000857 -0.000019500 -0.000045287 0.000016031 0.000008163 0.000011420 0.000024969 0.000011937 0.000006113 0.000019348 -0.000006482 0.000003397 0.000021861 -0.000006841 -0.000018262 0.000006500 -0.000028635 -0.000012545 -0.000013432 0.000003997 0.000001786 0.000024382 0.000006533 -0.000015422 0.000001296 0.000011428 -0.000012728 -0.000008051 -0.000005381 0.000011525 -0.000009702 0.000012145 0.000011479 -0.000004037 0.000002425 -0.000000243 0.000013814 0.000004416 -0.000006473 -0.000015973 0.000003079 0.000029727 -0.000011775 0.000024038 0.000000575 0.000002084 0.000012280 0.000001104 0.000004805 -0.000006463 -0.000010527 0.000020211 0.000013659 0.000007872 -0.000007479 -0.000000946 -0.000016013 0.000000502 -0.000004076 0.000017769 -0.000011187 -0.000004190 194.16719999999992 AuxInfo=1/0/N:13,14,16,15,11,3,12,10,8,2,9,5,7,4,6,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:35NCCC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s4;s6;s7;s8s10;s7;s1;s1;s9;s12s15;s2;s2;s3;s3;s5;s5;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000033229 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:13,14,16,15,11,3,12,10,8,2,9,5,7,4,6,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:35NCCC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s4;s6;s7;s8s10;s7;s1;s1;s9;s12s15;s2;s2;s3;s3;s5;s5;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30027.inp" -scrdir="/scratch/" chk=000033229-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 000033229 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 14 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 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000044 0.091547 0.029163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.889041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.1051854579 198 460 198 58 58 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 35 35 35 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 0 194.16719999999992 AuxInfo=1/0/N:13,14,16,15,11,3,12,10,8,2,9,5,7,4,6,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:35NCCC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s4;s6;s7;s8s10;s7;s1;s1;s9;s12s15;s2;s2;s3;s3;s5;s5;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.891336 0.000000 2.529703 1.555533 0.000000 5.091601 1.522048 2.565805 0.000000 1.482054 2.561168 1.542285 3.925787 0.000000 5.793074 2.591807 3.349471 1.448097 4.714423 0.000000 7.072015 3.911610 4.633339 2.503101 6.078922 1.451954 0.000000 5.886160 2.529026 3.476406 1.401913 4.817392 2.452971 2.834684 0.000000 5.631757 3.020346 3.504392 2.531186 4.603809 1.437024 2.476605 3.787716 0.000000 7.644972 4.390933 5.180411 2.869843 6.672107 2.494206 1.433862 2.447214 3.790230 0.000000 7.133728 3.860020 4.714327 2.474665 6.144507 2.854395 2.452731 1.429126 4.290305 1.394582 0.000000 7.986272 5.084141 5.679212 3.811313 7.064123 2.492574 1.434932 4.269540 2.831567 2.496786 3.767723 0.000000 1.476811 4.535967 3.071140 5.514049 2.472811 5.874944 7.080277 6.453827 5.471565 7.825134 7.554324 7.772213 0.000000 1.477258 4.984745 3.830368 6.329463 2.450648 7.105656 8.434915 7.087390 6.887298 8.994505 8.403099 9.364082 2.443543 0.000000 6.738612 4.417380 4.790449 3.806732 5.835321 2.470638 2.846638 4.923101 1.397141 4.280487 5.124454 2.445184 6.344975 7.993320 0.000000 7.850279 5.291301 5.750205 4.315990 6.969910 2.868200 2.464167 5.122549 2.453898 3.774841 4.916824 1.395679 7.460551 9.178732 1.430418 0.000000 4.177653 1.108551 2.184202 2.177760 2.744809 2.808877 4.214135 3.352513 2.792709 4.921613 4.583727 5.202435 4.727452 5.125120 4.126032 5.175968 0.000000 4.125294 1.106893 2.176204 2.155230 2.801082 3.468075 4.646004 2.617625 4.061269 4.854370 4.039313 5.923370 5.063154 5.014719 5.453936 6.259456 1.772717 0.000000 2.863526 2.183522 1.105891 2.767645 2.193451 3.054503 4.293658 3.854339 2.916937 5.062083 4.885578 5.126784 2.836753 4.265684 4.040650 5.032440 2.568581 3.086344 0.000000 2.705349 2.191004 1.106155 2.836827 2.167921 3.769318 4.840838 3.336441 4.217324 5.128981 4.501422 5.977399 3.331993 4.023204 5.466607 6.243146 3.097162 2.498956 1.777252 0.000000 2.097837 2.721686 2.166577 4.170795 1.108401 5.199263 6.541154 4.849360 5.277491 6.968323 6.251092 7.650543 3.400449 2.571968 6.589198 7.677931 2.955877 2.503737 3.092490 2.545002 0.000000 2.165373 2.831031 2.186041 4.221027 1.125166 4.791298 6.224242 5.310939 4.384826 6.998750 6.617841 7.073292 2.758768 2.812736 5.523663 6.789473 2.553610 3.215340 2.517070 3.095419 1.790485 0.000000 5.763672 2.713157 3.591050 2.159113 4.730890 3.448205 3.931420 1.096862 4.683222 3.431343 2.183774 5.366315 6.550368 6.833724 5.906467 6.196986 3.626831 2.356408 4.232989 3.284500 4.532651 5.352472 0.000000 4.873658 2.657208 2.995565 2.769354 3.809355 2.193496 3.472532 4.158760 1.094938 4.680785 4.948107 3.926356 4.748704 6.026378 2.155184 3.441826 2.171696 3.707594 2.452984 3.912071 4.520653 3.418846 4.875131 0.000000 8.672127 5.487436 6.238272 3.966421 7.744586 3.483316 2.187272 3.447903 4.661605 1.096589 2.170223 2.718343 8.793728 10.042045 4.908958 4.109489 6.000913 5.929243 6.067780 6.134225 8.050893 8.076223 4.343199 5.627996 0.000000 7.851778 4.716104 5.535305 3.454792 6.916755 3.949818 3.450021 2.187409 5.385898 2.165576 1.095617 4.659010 8.359344 9.076127 6.195494 5.894401 5.499450 4.703554 5.803559 5.174553 6.912682 7.478179 2.501585 6.026463 2.508533 0.000000 2.176457 4.792883 3.516464 5.818672 2.795045 6.016493 7.277848 6.919724 5.360613 8.181338 8.027148 7.841723 1.121407 2.808017 6.115435 7.345183 4.725559 5.407834 3.150883 4.058048 3.764840 2.608354 7.104954 4.518871 9.158799 8.912399 0.000000 2.117322 5.558863 4.049931 6.497653 3.418013 6.867172 8.006271 7.347978 6.492629 8.699182 8.409054 8.671885 1.104688 2.640840 7.301027 8.366845 5.810524 6.019187 3.835648 4.113900 4.206751 3.769234 7.391627 5.812560 9.631866 9.159244 1.800532 0.000000 2.129910 4.225412 2.740971 4.937209 2.747623 5.160519 6.252123 5.857505 4.817594 6.997158 6.827759 6.893838 1.102700 3.399358 5.628851 6.631371 4.538095 4.897690 2.219783 2.903755 3.759327 3.128909 6.079764 4.265779 7.916407 7.648105 1.801004 1.781718 0.000000 2.122193 4.985481 4.043886 6.376679 2.675507 7.333801 8.657011 6.983402 7.276842 9.084140 8.345308 9.703080 3.397664 1.104856 8.484383 9.634684 5.184297 4.770335 4.718242 4.136300 2.313821 3.163165 6.571659 6.442191 10.142260 8.929662 3.823285 3.640600 4.228564 0.000000 2.121860 5.914060 4.630624 7.174441 3.404045 7.914450 9.188183 7.877778 7.697841 9.723391 9.140388 10.084404 2.670737 1.104946 8.743793 9.894964 6.130879 5.967085 4.958853 4.660165 3.582634 3.822590 7.614748 6.878236 10.739402 9.777521 3.146339 2.387533 3.646746 1.787547 0.000000 2.181962 5.298156 4.287657 6.706347 2.802162 7.368410 8.757746 7.607664 6.960412 9.446762 8.943074 9.598869 2.791713 1.120960 7.993099 9.272596 5.201321 5.396778 4.618315 4.721958 2.986448 2.702983 7.428928 5.996779 10.511279 9.688597 2.694168 3.072058 3.826315 1.800089 1.799030 0.000000 8.970998 6.049204 6.653105 4.683759 8.080549 3.479554 2.183704 4.896874 3.928394 2.711284 4.100169 1.096851 8.747056 10.370657 3.444955 2.167711 6.229271 6.821720 6.120491 6.851455 8.641244 8.139413 5.973856 5.023199 2.470150 4.807181 8.859801 9.607596 7.826094 10.694060 11.063860 10.646427 0.000000 6.935061 5.052411 5.284916 4.692980 6.113157 3.462026 3.942400 5.902442 2.164490 5.376247 6.196365 3.432904 6.395949 8.098460 1.095797 2.189362 4.596465 6.106548 4.462691 6.065178 6.935914 5.636668 6.837288 2.480139 5.986186 7.274614 5.987366 7.322287 5.767612 8.679711 8.825367 7.965013 4.345091 0.000000 8.751153 6.358641 6.760010 5.411572 7.930691 3.963723 3.459005 6.192281 3.440873 4.661603 5.891689 2.167142 8.243823 10.067129 2.191549 1.095592 6.188222 7.339255 5.976578 7.262713 8.683140 7.691800 7.273893 4.337302 4.810996 6.818964 8.058137 9.107383 7.406043 10.580796 10.750708 10.112436 2.504899 2.515036 0.000000 C15H19N 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 0 194.16719999999992 AuxInfo=1/0/N:13,14,16,15,11,3,12,10,8,2,9,5,7,4,6,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:35NCCC3CC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s4;s6;s7;s8s10;s7;s1;s1;s9;s12s15;s2;s2;s3;s3;s5;s5;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9375570 0.2502271 0.2108385 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= 45543 LenC2= 8131 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.25D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -636.592372151487 -636.690902381279 -0.098530229792 -636.852328715234 -0.161426333954 -636.852405972007 -0.000077256773 -636.855743708807 -0.003337736799 -636.855842135735 -0.000098426929 -636.855856620691 -0.000014484955 -636.855860262591 -0.000003641900 -636.855637140416 0.000223122175 -636.855637394742 -0.000000254326 -636.855637311091 0.000000083651 -636.855637501166 -0.000000190075 -636.855637503955 -0.000000002789 -636.855637504377 -0.000000000422 -636.855637504382 -0.000000000005 -636.855637504394 -0.000000000011 -636.855637504 16 6.334101517573e+02 -3.503879554374e+03 1.220508579655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025019. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 4.94D+02 1.39D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 1.07D+02 2.56D+00. 105 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 4.83D-01 6.90D-02. 105 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 8.12D-05 8.53D-04. 53 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 1.39D-08 9.60D-06. 3 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 7.29D-13 6.55D-08. 2 vectors produced by pass 6 Test12= 8.12D-15 1.00D-09 XBig12= 6.63D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.033 -8.990 200.727 -22.158 -7.788 105.818 338.771 -22.963 427.968 -63.098 -29.408 183.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2012.400S Tue May 2 21:02:39 2017 -13.98464 -9.91453 -9.91341 -9.91318 -9.91200 -9.90636 -9.90523 -9.90483 -9.90472 -9.90397 -9.90343 -9.90312 -9.90127 -9.89994 -9.89828 -9.88904 -0.83023 -0.79204 -0.74520 -0.72076 -0.68662 -0.66757 -0.65330 -0.63128 -0.61402 -0.56363 -0.55284 -0.54920 -0.51349 -0.50898 -0.45874 -0.45187 -0.43960 -0.42246 -0.41767 -0.40243 -0.39678 -0.38578 -0.37803 -0.36632 -0.36482 -0.35227 -0.35070 -0.33994 -0.33439 -0.32764 -0.32246 -0.31841 -0.30776 -0.30168 -0.29288 -0.28565 -0.28027 -0.27644 -0.24587 -0.21885 -0.18917 -0.15565 -0.06730 -0.03872 -0.00555 0.04948 0.07419 0.08016 0.10059 0.10839 0.11198 0.11474 0.12155 0.12755 0.13144 0.13321 0.13709 0.14130 0.14246 0.14974 0.15355 0.16075 0.16626 0.17109 0.18469 0.18999 0.19510 0.19842 0.20643 0.21023 0.22074 0.22586 0.23042 0.23556 0.24229 0.24769 0.25292 0.26384 0.26885 0.27963 0.28500 0.29602 0.30303 0.30545 0.31979 0.32112 0.33253 0.33549 0.33967 0.34654 0.35395 0.35999 0.36564 0.36848 0.37541 0.38198 0.38450 0.38778 0.39526 0.39915 0.40275 0.40619 0.41169 0.42396 0.42589 0.43297 0.44119 0.45147 0.46575 0.47164 0.48248 0.50583 0.51342 0.52612 0.57043 0.57464 0.58283 0.58996 0.59937 0.61285 0.62230 0.64353 0.64607 0.67392 0.68746 0.73179 0.74561 0.77984 0.80430 0.81318 0.84167 0.85250 0.87385 0.89972 0.91373 0.93627 0.94317 0.95758 0.97034 0.99394 0.99583 1.01137 1.02359 1.02681 1.04485 1.06124 1.06685 1.07955 1.10779 1.12647 1.13514 1.15709 1.16555 1.17534 1.18625 1.21150 1.22792 1.24819 1.27316 1.29737 1.33637 1.36625 1.43383 1.46395 1.48075 1.53062 22.30504 22.47858 22.52237 22.56796 22.57411 22.58669 22.59816 22.62132 22.65683 22.67738 22.68238 22.70612 22.73086 22.77050 22.80079 31.53682 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 N 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 H H H -0.077784 -0.586279 -0.405451 0.425794 -0.336292 0.176063 0.393969 -0.458918 -0.387917 -0.461195 -0.243979 -0.436554 -0.626759 -0.615850 -0.269538 -0.244970 0.205449 0.216651 0.230046 0.230401 0.209042 0.168705 0.234783 0.239103 0.237644 0.224516 0.182611 0.219122 0.237497 0.224578 0.221580 0.185002 0.236424 0.225134 0.227371 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 N C C C C C C C C C C C C C C C -0.077784 -0.164179 0.054996 0.425794 0.041455 0.176063 0.393969 -0.224135 -0.148813 -0.223551 -0.019464 -0.200130 0.012470 0.015311 -0.044404 -0.017599 0.00000 2.34573389e-01 2.30274932e-01 -2.15194897e-01 2.04033461e+02 -8.99004843e+00 2.00726927e+02 -2.21583505e+01 -7.78821906e+00 1.05818357e+02 -20.9454 -9.8713 -7.3652 -0.0007 -0.0005 0.0003 13.4147 27.8116 48.4024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.4908 27.7603 48.3818 94.4243 124.8464 134.7645 172.8501 181.2187 220.7030 235.7841 248.7121 286.5179 314.0936 334.3764 410.9193 425.9609 430.6356 466.1949 475.6806 497.8298 508.5637 564.3385 596.9025 655.2969 701.6448 743.0523 759.5486 784.8090 790.5016 811.0537 812.3801 853.7119 869.9770 879.0441 916.5543 958.5198 982.1663 990.6370 1003.2795 1017.9713 1026.1069 1030.5136 1033.9991 1071.6370 1074.9187 1089.8473 1092.7173 1124.6464 1149.4440 1156.5920 1173.2041 1181.0992 1210.2326 1235.3336 1243.8892 1258.1268 1265.8655 1273.7347 1284.9846 1295.5672 1334.9909 1373.4137 1379.5932 1405.6930 1416.8694 1417.3568 1439.5109 1441.6829 1455.6009 1459.7010 1461.0551 1473.9743 1475.7933 1479.2408 1484.5811 1493.4509 1517.5671 1589.7509 1598.4529 1632.5499 2804.1144 2837.3255 2854.8831 2974.7906 2994.8606 3002.0770 3016.5257 3024.9578 3030.0734 3063.9933 3075.7849 3088.3392 3117.3770 3119.6179 3127.1534 3129.7873 3146.2268 3153.9501 3161.8079 2.8481 3.4483 4.0353 2.7399 2.5902 2.3443 3.6598 3.4776 1.2184 1.1777 2.6627 2.8265 2.8266 2.3769 2.8164 2.5361 3.1209 2.9696 3.1388 5.6159 5.4849 3.8619 4.0697 3.4323 4.3996 1.2711 1.1751 4.2771 1.9145 4.1577 1.6332 1.5601 2.4508 2.0060 1.4459 1.3811 1.3564 1.3546 3.1682 2.5562 2.9061 1.8833 1.9699 2.2394 2.2679 1.7481 1.4093 1.2974 1.4667 1.5698 1.1154 1.2177 1.8088 1.8001 1.6479 2.0557 1.6652 1.3676 1.6502 1.2157 1.4591 1.3998 2.1056 2.9655 5.2671 1.1435 1.1750 2.3713 2.5538 1.0601 1.0591 1.0703 1.0623 1.0800 1.0652 1.1057 3.6844 7.5938 5.2880 6.5641 1.0702 1.0578 1.0576 1.0603 1.0730 1.0719 1.0715 1.0993 1.0715 1.1042 1.1010 1.1000 1.0862 1.0856 1.0910 1.0881 1.0944 1.0993 1.1003 0.0001 0.0016 0.0056 0.0144 0.0238 0.0251 0.0644 0.0673 0.0350 0.0386 0.0970 0.1367 0.1643 0.1566 0.2802 0.2711 0.3410 0.3803 0.4184 0.8200 0.8358 0.7247 0.8543 0.8684 1.2762 0.4135 0.3994 1.5521 0.7049 1.6114 0.6351 0.6699 1.0929 0.9133 0.7157 0.7476 0.7709 0.7833 1.8789 1.5607 1.8028 1.1783 1.2409 1.5152 1.5440 1.2234 0.9915 0.9668 1.1417 1.2372 0.9045 1.0008 1.5609 1.6185 1.5022 1.9172 1.5722 1.3073 1.6054 1.2023 1.5321 1.5557 2.3612 3.4524 6.2299 1.3535 1.4345 2.9038 3.1881 1.3308 1.3321 1.3701 1.3632 1.3924 1.3832 1.4530 4.9994 11.3076 7.9604 10.3075 4.9579 5.0173 5.0789 5.5281 5.6704 5.6917 5.7446 5.9263 5.7964 6.1079 6.1368 6.1816 6.2193 6.2250 6.2861 6.2800 6.3829 6.4426 6.4807 0.3663 0.2370 0.1811 0.5118 0.6239 0.2496 1.7497 0.7200 0.9562 0.1166 1.3990 1.8705 8.2351 4.1622 3.4134 2.0732 1.9846 7.4759 5.7235 0.7079 0.8330 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