Gaussian 09 GINC-KIMIK2030 CBGUSER 000248801 EM64L-G09RevD.01 26-Jan-2018 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 248.19469999999984 0 1 AuxInfo=1/0/N:12,13,19,20,15,17,16,18,8,10,9,11,14,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,18.1/rA:38ONN1CCC3C3C3C3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s2;s2;s3s5;s8;s9;s10;s11;s15s17;s16s18;s5;s1;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21095.inp" -scrdir="/scratch/" chk=000248801.chk nprocshared=4 mem=7GB #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 000248801 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 4 22 5 12 13 14 5 6 7 14 21 8 10 9 11 15 23 16 24 17 25 18 26 27 28 29 30 31 32 19 33 20 34 19 35 20 36 37 38 1.442 0.9828 1.4911 1.4895 1.4942 1.1545 1.576 1.528 1.5221 1.4737 1.1344 1.4039 1.4 1.4028 1.401 1.3963 1.0928 1.3972 1.0877 1.3985 1.0901 1.3979 1.0921 1.1081 1.0994 1.1021 1.1035 1.1004 1.1012 1.3991 1.0892 1.3989 1.0883 1.3977 1.089 1.398 1.0884 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 4 5 5 12 1 1 1 5 5 6 2 2 2 4 4 14 4 4 8 4 4 9 6 6 15 7 7 16 6 6 17 7 7 18 2 2 2 27 27 28 2 2 2 30 30 31 8 8 19 9 9 20 10 10 19 11 11 20 15 15 17 16 16 18 1 2 2 2 4 4 4 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 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 12 13 13 5 6 7 6 7 7 4 14 21 14 21 21 8 10 10 9 11 11 15 23 23 16 24 24 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 110.9044 113.4283 110.6895 110.5725 109.0739 108.2576 105.7733 112.088 111.4673 109.9298 111.6107 113.9436 106.3555 109.9689 106.7995 107.7752 117.8522 122.68 119.4439 119.6919 120.3941 119.9102 120.3008 119.426 120.2717 119.8733 120.4267 119.6998 120.1735 120.6223 119.2041 119.9432 119.7537 120.3031 109.4062 115.0014 108.33 108.1475 106.9979 108.6707 108.3706 114.9968 109.6267 108.0602 106.7359 108.728 120.0659 119.8964 120.0374 120.2233 119.8111 119.9655 120.209 119.7807 120.0103 120.1867 119.7741 120.0391 119.7996 120.083 120.1172 119.8629 120.0402 120.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 3 3 14 14 5 5 15 15 -1 -2 181.1687 estimate D2E/DX2|estimate D2E/DX2 180.0637 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 22 22 22 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 5 6 7 4 14 21 4 14 21 27 28 29 27 28 29 30 31 32 30 31 32 2 14 21 2 14 21 2 14 21 8 10 8 10 8 10 9 11 9 11 9 11 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 38 69.4807 -52.7301 -170.516 -68.4885 56.8091 175.392 166.5507 -68.1516 50.4313 53.1813 -68.7328 169.4909 178.205 56.2909 -65.4854 -175.075 63.9104 -58.9351 58.362 -62.6526 174.5018 73.1274 -54.3454 -171.0244 -167.0007 65.5265 -51.1525 -43.2984 -170.7712 72.5498 -34.9753 146.816 -155.3228 26.4685 80.1179 -98.0907 177.1861 -2.1104 -64.3915 116.312 60.5254 -118.7711 -179.2248 0.3281 -0.9562 178.5967 179.1156 -0.9347 0.9343 -179.1159 -179.4917 0.3523 -0.1917 179.6522 179.4344 -0.5328 0.1394 -179.8277 0.3691 -179.848 -179.18 0.6029 0.1074 -179.8696 -179.7377 0.2853 -0.3281 179.6361 179.7215 -0.3143 -0.0023 179.8933 179.9646 -0.1397 0.2448 -179.9012 -179.5379 0.3162 0.0296 -179.9437 -179.9935 0.0332 -0.2658 179.8802 179.7701 -0.0839 -0.0823 179.891 -179.9777 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11292 LenP2D= 36869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.92D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00416 0.00445 0.00452 0.00660 0.00818 0.00990 0.01362 0.01413 0.01459 0.02034 0.02064 0.02087 0.02089 0.02097 0.02107 0.02109 0.02109 0.02111 0.02114 0.02115 0.02116 0.02117 0.02117 0.02123 0.02154 0.04253 0.05013 0.05437 0.05988 0.06719 0.06821 0.07030 0.07334 0.07404 0.08229 0.09203 0.10506 0.15024 0.15773 0.15890 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16017 0.16022 0.16078 0.16149 0.16452 0.17282 0.19327 0.19449 0.20013 0.20815 0.21965 0.21997 0.22011 0.22019 0.23531 0.23849 0.24364 0.25374 0.26711 0.29353 0.29692 0.30017 0.30737 0.32354 0.33020 0.33291 0.33417 0.33490 0.33625 0.33674 0.33826 0.34499 0.34618 0.34853 0.34918 0.34921 0.34965 0.35000 0.35015 0.35050 0.35088 0.35510 0.37878 0.39179 0.41631 0.41701 0.41990 0.42572 0.45463 0.45499 0.45760 0.45829 0.46039 0.46074 0.46242 0.48332 0.50816 1.14437 RFO step: Lambda=-3.09945297D-07. 1 2 3 0.00139279 0.00000124 0.00000000 0.00000100 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.79453 1.87532 2.77856 2.79670 2.79312 2.25960 2.99395 2.92514 2.90673 2.84086 2.09066 2.68559 2.67732 2.67747 2.67133 2.66265 2.06923 2.66560 2.07345 2.67374 2.06944 2.67119 2.06565 2.07632 2.10960 2.08665 2.08637 2.11046 2.08816 2.67484 2.07062 2.67366 2.07095 2.66678 2.07043 2.67004 2.07127 2.07043 2.07096 1.88596 2.04243 1.97335 1.96612 1.91395 1.88914 1.86579 1.95932 1.90163 1.93164 2.00522 1.94942 1.85313 1.91677 1.85502 1.87632 2.03690 2.17729 2.06890 2.08372 2.11759 2.08187 2.11050 2.07346 2.09920 2.10361 2.09474 2.08459 2.10468 2.11832 2.06005 2.09768 2.07853 2.10692 1.91759 1.96835 1.89134 1.89388 1.90042 1.89114 1.89820 1.98111 1.92129 1.88347 1.88282 1.89423 2.09678 2.09118 2.09522 2.09614 2.09116 2.09585 2.10139 2.08577 2.09602 2.10180 2.08768 2.09371 2.08412 2.10058 2.09848 2.08519 2.09829 2.09967 3.24751 3.21531 1.25107 -0.89172 -2.97307 -1.21057 0.98748 3.02780 2.74443 -1.34071 0.69961 0.86194 -1.25324 2.93640 -3.08983 1.07816 -1.01538 -2.98140 1.20507 -0.92204 0.93755 -1.15917 2.99691 1.24982 -0.96500 -2.98962 -2.93273 1.13564 -0.88898 -0.78679 -3.00160 1.25696 -0.84095 2.31650 -2.95590 0.20155 1.19834 -1.92739 3.01994 -0.11614 -1.19615 1.95096 0.96629 -2.16979 -3.12805 0.00714 -0.00129 3.13390 3.12815 -0.03142 0.00269 3.12630 3.13288 -0.03249 -0.01411 3.10370 -3.13854 0.01426 0.00856 -3.12183 0.00029 3.13787 -3.13480 0.00278 0.00808 3.13984 -3.10987 0.02189 -0.00312 3.13331 -3.12732 0.00911 0.00300 -3.13847 3.13320 -0.00827 -0.00066 -3.14063 -3.13824 0.00499 0.00356 3.13693 -3.12817 0.00519 0.00206 -3.14115 -3.13433 0.00564 -0.00909 3.14073 3.13238 -0.00098 -0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00009 0.00006 -0.00002 -0.00013 -0.00008 0.00002 -0.00006 -0.00006 -0.00008 -0.00005 -0.00004 -0.00001 -0.00006 -0.00003 -0.00007 -0.00003 -0.00006 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00005 -0.00009 -0.00002 -0.00005 -0.00003 -0.00007 -0.00002 -0.00009 -0.00002 -0.00003 -0.00003 0.00000 0.00006 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00002 0.00004 -0.00006 -0.00005 0.00007 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00004 0.00003 -0.00004 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00004 -0.00005 0.00002 -0.00003 -0.00004 0.00004 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00007 0.00004 0.00007 0.00005 -0.00005 -0.00010 -0.00005 -0.00002 0.00001 -0.00005 -0.00007 -0.00006 -0.00006 -0.00006 0.00000 -0.00007 -0.00001 -0.00007 -0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00007 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 -0.00007 -0.00002 -0.00002 -0.00002 0.00000 0.00005 0.00015 0.00009 -0.00004 -0.00011 0.00009 0.00005 0.00004 -0.00002 -0.00021 -0.00007 0.00000 0.00008 0.00007 0.00016 -0.00009 0.00008 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00017 0.00000 -0.00003 0.00006 0.00013 0.00001 -0.00003 -0.00002 -0.00007 0.00001 0.00008 0.00004 -0.00001 0.00000 0.00001 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-0.00003 0.00006 0.00000 0.00009 -0.00002 0.00001 -0.00009 0.00005 0.00005 0.00013 0.00013 0.00011 0.00006 0.00022 0.00018 -0.00012 -0.00001 -0.00006 0.00004 -0.00021 -0.00009 -0.00011 0.00002 0.00008 -0.00003 0.00008 -0.00003 0.00012 0.00000 0.00016 0.00004 2.79453 1.87533 2.77897 2.79693 2.79328 2.25958 2.99409 2.92511 2.90631 2.84036 2.09073 2.68550 2.67716 2.67731 2.67119 2.66255 2.06922 2.66544 2.07338 2.67359 2.06935 2.67107 2.06563 2.07636 2.10947 2.08657 2.08632 2.11035 2.08801 2.67467 2.07056 2.67356 2.07088 2.66662 2.07038 2.66985 2.07120 2.07036 2.07087 1.88595 2.04245 1.97323 1.96595 1.91384 1.88910 1.86556 1.95960 1.90175 1.93160 2.00503 1.94921 1.85262 1.91740 1.85508 1.87655 2.03694 2.17730 2.06885 2.08386 2.11738 2.08193 2.11054 2.07347 2.09916 2.10355 2.09485 2.08454 2.10467 2.11836 2.06002 2.09765 2.07852 2.10696 1.91725 1.96838 1.89112 1.89399 1.90081 1.89118 1.89787 1.98120 1.92103 1.88351 1.88310 1.89443 2.09676 2.09119 2.09523 2.09617 2.09115 2.09582 2.10145 2.08571 2.09601 2.10179 2.08766 2.09374 2.08409 2.10060 2.09849 2.08519 2.09829 2.09968 3.24769 3.21572 1.25424 -0.88879 -2.96994 -1.21293 0.98564 3.02583 2.74244 -1.34218 0.69800 0.86109 -1.25402 2.93570 -3.09104 1.07704 -1.01643 -2.98148 1.20511 -0.92213 0.93773 -1.15886 2.99708 1.25009 -0.96482 -2.99007 -2.93241 1.13586 -0.88938 -0.78625 -3.00116 1.25678 -0.84104 2.31594 -2.95599 0.20100 1.19793 -1.92827 3.02013 -0.11598 -1.19616 1.95092 0.96668 -2.16943 -3.12838 0.00678 -0.00119 3.13397 3.12849 -0.03117 0.00255 3.12608 3.13299 -0.03231 -0.01397 3.10391 -3.13874 0.01395 0.00833 -3.12217 0.00032 3.13784 -3.13475 0.00278 0.00817 3.13983 -3.10986 0.02180 -0.00307 3.13336 -3.12719 0.00924 0.00311 -3.13841 3.13342 -0.00809 -0.00078 -3.14064 -3.13830 0.00503 0.00335 3.13684 -3.12828 0.00521 0.00214 -3.14118 -3.13425 0.00561 -0.00897 3.14073 3.13254 -0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000029 0.006729 0.001393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.685454e-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 R37 R38 R39 1 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 19 20 4 22 5 12 13 14 5 6 7 14 21 8 10 9 11 15 23 16 24 17 25 18 26 27 28 29 30 31 32 19 33 20 34 19 35 20 36 37 38 1.4788 0.9924 1.4703 1.4799 1.4781 1.1957 1.5843 1.5479 1.5382 1.5033 1.1063 1.4212 1.4168 1.4169 1.4136 1.409 1.095 1.4106 1.0972 1.4149 1.0951 1.4135 1.0931 1.0987 1.1164 1.1042 1.1041 1.1168 1.105 1.4155 1.0957 1.4148 1.0959 1.4112 1.0956 1.4129 1.0961 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A64 4 5 5 12 1 1 1 5 5 6 2 2 2 4 4 14 4 4 8 4 4 9 6 6 15 7 7 16 6 6 17 7 7 18 2 2 2 27 27 28 2 2 2 30 30 31 8 8 19 9 9 20 10 10 19 11 11 20 15 15 17 16 16 18 1 2 2 2 4 4 4 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 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 12 13 13 5 6 7 6 7 7 4 14 21 14 21 21 8 10 10 9 11 11 15 23 23 16 24 24 17 25 25 18 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 20 34 34 19 35 35 20 36 36 17 37 37 18 38 38 108.0573 117.0225 113.0649 112.6502 109.6615 108.24 106.9018 112.261 108.9551 110.6747 114.8907 111.6934 106.1768 109.8231 106.2847 107.5051 116.7056 124.7493 118.5391 119.3883 121.3288 119.2822 120.9228 118.8007 120.2755 120.5281 120.0196 119.4385 120.589 121.3709 118.0324 120.188 119.091 120.7178 109.8699 112.7782 108.3656 108.5111 108.886 108.3544 108.7589 113.5092 110.0817 107.915 107.8777 108.5315 120.1367 119.8158 120.0471 120.0998 119.8146 120.0832 120.4007 119.5056 120.093 120.424 119.6155 119.9605 119.4115 120.3543 120.2342 119.4726 120.2233 120.3024 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 3 14 5 15 -1 186.0685 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 22 22 22 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 5 6 7 4 14 21 4 14 21 27 28 29 27 28 29 30 31 32 30 31 32 2 14 21 2 14 21 2 14 21 8 10 8 10 8 10 9 11 9 11 9 11 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 19 33 19 33 20 34 20 34 19 35 19 35 20 36 20 36 17 37 17 37 18 38 18 38 15 37 15 37 16 38 16 71.681 -51.0919 -170.3445 -69.3605 56.5783 173.4803 157.244 -76.8172 40.0848 49.3858 -71.8056 168.2431 -177.0345 61.7742 -58.1772 -170.8218 69.0453 -52.8292 53.7175 -66.4154 171.71 71.6094 -55.2903 -171.2927 -168.0329 65.0674 -50.9349 -45.0796 -171.9793 72.0184 -48.183 132.7257 -169.3606 11.5481 68.66 -110.4313 173.0299 -6.6541 -68.5342 111.7818 55.3643 -124.3197 -179.224 0.4091 -0.0739 179.5592 179.2301 -1.8002 0.1541 179.1238 179.5011 -1.8614 -0.8083 177.8292 -179.8254 0.8169 0.4903 -178.8674 0.0167 179.7869 -179.6111 0.1591 0.463 179.8998 -178.1824 1.2544 -0.1786 179.5253 -179.182 0.5219 0.172 -179.821 179.5191 -0.4738 -0.0379 -179.9447 -179.8076 0.2856 0.2041 179.7328 -179.2312 0.2975 0.1183 -179.9749 -179.5838 0.323 -0.5208 179.9508 179.4721 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 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4.396376 5.276621 3.082182 1.098739 3.407735 3.218859 6.427510 5.250586 6.608699 4.214656 7.106803 5.179357 3.738899 2.813937 4.764507 4.941737 5.223730 2.609136 0.000000 3.525856 2.171587 3.152451 3.820324 2.930970 5.126794 4.508167 6.124782 5.475315 5.709319 4.725664 1.116353 2.783740 2.829515 7.394806 6.437540 7.057681 5.817397 7.806998 6.589869 3.840412 3.636141 6.079265 5.749439 5.352361 4.386657 1.797866 0.000000 3.984127 2.106967 4.698564 4.095950 3.425071 5.609219 4.134356 6.538345 4.963114 6.353500 4.024449 1.104209 2.682776 4.034046 7.905530 5.579679 7.757305 4.768455 8.446634 5.496410 4.176367 4.496983 6.338407 5.472469 6.043985 3.842450 1.792184 1.800515 0.000000 5.210003 2.110252 4.853074 4.629013 3.394004 5.890142 4.635730 7.119401 4.840470 6.161533 5.084142 2.653868 1.104061 4.111372 8.339070 5.436350 7.541532 5.659092 8.529214 5.820932 3.516353 5.653633 7.242714 4.969722 5.512646 5.363070 3.653706 3.055285 2.398395 0.000000 4.968689 2.179179 3.424133 4.392855 2.852349 5.396051 4.959414 6.736158 5.272132 5.393386 5.703945 2.830614 1.116807 2.944925 7.828197 6.221122 6.710516 6.595485 7.822982 6.827561 2.953142 5.105248 7.050545 5.127850 4.597207 5.869553 3.832181 2.695749 3.170007 1.795767 0.000000 5.011682 2.127738 4.371529 4.008275 2.670693 4.916132 4.144061 6.257309 4.010802 4.868009 5.043775 3.411757 1.105004 3.492612 7.307354 4.807327 6.162620 5.701287 7.272561 5.600763 2.246404 5.380870 6.618078 3.772995 4.089700 5.535552 4.230899 3.819785 3.649997 1.785784 1.803534 0.000000 4.865168 7.262855 6.824095 4.701221 6.025577 3.451480 5.133887 2.172837 5.480789 3.918028 5.722470 7.784859 8.425906 6.280274 1.095723 6.340174 3.435554 6.545509 2.181126 6.833241 6.134736 4.783809 2.505879 5.394684 5.012537 5.827685 7.125315 8.215695 8.677640 9.274772 8.833472 8.316940 0.000000 5.861282 5.242096 7.803014 4.725687 5.164318 5.064112 3.445430 5.508690 2.174370 5.491698 3.920753 6.290741 5.716070 6.613787 6.280416 1.095898 6.268378 3.437601 6.632329 2.181096 4.722238 6.666288 5.572498 2.494813 5.586629 5.013718 6.236034 7.291857 6.424210 5.944437 6.738780 5.149866 6.874716 0.000000 5.747978 6.429033 5.305861 4.798495 5.012117 3.446812 5.665939 3.911495 5.487748 2.174680 6.964753 7.477583 6.910479 4.919147 3.436439 6.668087 1.095624 7.926972 2.177698 7.806807 4.492761 5.478772 5.006447 4.645551 2.469199 7.360024 7.411243 7.665099 8.433478 7.965604 7.004154 6.458674 4.345360 6.860863 0.000000 4.734219 5.264958 7.932854 4.747244 5.636899 5.748063 3.440522 5.740987 3.913484 6.963101 2.175023 5.241456 6.366495 6.897230 6.929535 3.437254 7.975355 1.096069 7.967100 2.178195 6.067352 5.709951 5.024861 5.010277 7.316817 2.513596 4.629612 6.295529 5.129417 6.301176 7.343517 6.574005 7.212321 4.346057 8.932960 0.000000 6.080961 7.749759 6.759313 5.490622 6.330390 3.945604 6.168664 3.441917 6.158782 3.445580 7.178027 8.572777 8.584215 6.355697 2.184338 7.162897 2.179212 8.052876 1.095626 8.055286 6.090760 5.827674 4.349576 5.613601 4.328646 7.461017 8.190590 8.865104 9.539261 9.575445 8.822637 8.260912 2.517782 7.441234 2.512245 8.917267 0.000000 6.087979 5.882231 8.796296 5.473736 6.163073 6.185248 3.935755 6.333152 3.441932 7.061409 3.446583 6.417876 6.616396 7.628361 7.302470 2.182602 7.946025 2.181724 8.059287 1.095902 6.143459 7.048718 5.944300 4.343015 7.304840 4.354376 6.126840 7.527017 6.291817 6.556335 7.709296 6.416207 7.671352 2.515817 8.740412 2.513259 8.919450 0.000000 0.4040160 0.3324484 0.2262125 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11256 LenP2D= 36663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.98D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.823698586466 -841.886862689884 -0.063164103418 -842.038184111554 -0.151321421670 -841.459169317977 0.579014793577 -842.082005730954 -0.622836412977 -842.140890305232 -0.058884574278 -842.141133165643 -0.000242860412 -842.141218945887 -0.000085780244 -842.141239196600 -0.000020250713 -842.141385634706 -0.000146438106 -842.141385486949 0.000000147757 -842.141386132317 -0.000000645368 -842.141386263959 -0.000000131643 -842.141386279561 -0.000000015602 -842.141386280543 -0.000000000982 -842.141386280561 -0.000000000018 -842.141386280579 -0.000000000018 -842.141386280583 -0.000000000004 -842.141386281 18 8.385758690632e+02 -5.028747940239e+03 1.813253261584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.72252254e-01 -5.63649312e-01 5.19252404e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 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 1 1 -0.002805086 0.000262419 -0.020188708 0.010430048 0.014409893 -0.000061101 0.063055017 0.059532513 -0.027576521 0.003916009 0.000333777 0.003225355 -0.015194688 -0.011407694 0.018852547 -0.005391202 0.005331403 0.000951198 0.002828937 0.006054943 0.001519865 -0.002561539 -0.002998114 -0.009174044 0.001378780 0.001153310 0.002259313 -0.000966857 0.003186951 0.005819774 0.001052000 0.002716423 -0.009652714 -0.011004561 -0.015441998 -0.004634893 -0.010103958 -0.010630557 0.001631022 -0.055196606 -0.053472390 0.026102957 0.002618214 -0.005939302 -0.006328022 -0.000224286 -0.001637073 0.009528390 0.003858342 0.001629233 0.009073360 -0.004791084 -0.002713371 -0.005683320 0.009110258 -0.005207326 0.003080264 -0.008513301 -0.006196635 0.001058943 -0.003756040 0.005022744 -0.015691106 0.006790675 0.003237298 0.000068065 -0.000723487 0.000229698 -0.000798553 0.003523437 0.000870403 0.004497866 0.001163974 0.001751493 0.003059816 0.000953466 0.000044677 0.000490025 -0.000879071 0.005774866 0.004404026 0.006102205 0.007933435 0.000170780 -0.001623078 0.002400559 0.001881784 -0.000413206 0.000325942 -0.001340520 0.006161589 0.005815491 -0.003225185 0.001703723 -0.001264786 0.002385771 0.001646164 -0.003018467 -0.002791110 -0.000994131 -0.001763974 0.004790280 0.002114278 0.000732674 0.003897575 -0.002990347 -0.001495629 -0.003850342 0.003943540 -0.002199436 0.001244331 -0.004218129 -0.003363393 0.001002831 0.063055017 0.012796456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.153396514704 -842.153481117968 -0.000084603264 -842.153479252758 0.000001865209 -842.153481628822 -0.000002376064 -842.153481890821 -0.000000261999 -842.153481940539 -0.000000049718 -842.153481944958 -0.000000004419 -842.153481945333 -0.000000000376 -842.153481945356 -0.000000000023 -842.153481945348 0.000000000008 -842.153481945 10 8.377473238467e+02 -4.993975184778e+03 1.796364747050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776085 -14.018427 -14.010768 -9.990873 -9.980875 -9.948392 -9.927266 -9.921196 -9.918765 -9.917515 -9.915045 -9.914456 -9.913566 -9.911120 -9.908043 -9.906522 -9.905961 -9.905360 -9.904790 -9.900602 -0.950255 -0.862891 -0.833408 -0.789600 -0.776087 -0.730322 -0.686842 -0.680377 -0.677193 -0.673154 -0.644326 -0.608407 -0.568621 -0.552430 -0.550360 -0.542106 -0.519115 -0.484249 -0.482411 -0.464849 -0.453138 -0.440464 -0.430074 -0.412412 -0.404043 -0.397094 -0.389763 -0.386568 -0.381604 -0.380926 -0.372564 -0.370881 -0.349002 -0.343268 -0.334579 -0.331683 -0.324170 -0.320606 -0.314748 -0.310452 -0.307197 -0.302102 -0.297154 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20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85941 0.94060 0.93873 1.13857 1.28729 1.01477 0.34855 0.48786 0.31987 1.15935 0.83091 0.82525 0.76565 0.98966 1.10815 0.92020 0.20441 0.27488 0.02776 1.16044 0.82959 0.95312 0.75018 0.92834 0.93910 0.83877 0.19394 0.19344 0.21632 1.17449 0.81356 0.73045 0.66971 0.91358 0.87249 0.71380 0.07451 0.08023 0.00574 1.17438 0.81391 0.73210 0.62115 0.79191 0.85725 0.95041 -0.01822 0.02804 0.13584 1.17439 0.81385 0.74862 0.44084 0.84846 0.86311 0.87350 -0.04932 -0.06226 -0.02858 1.17439 0.81384 0.75355 0.41947 0.85029 0.81103 0.92305 -0.07667 0.07187 -0.21433 1.17438 0.81400 0.75252 0.55553 0.88037 0.85044 0.88221 0.11499 0.10091 0.23563 1.17436 0.81399 0.75080 0.54643 0.88509 0.82051 0.91512 0.13558 0.16977 0.16076 1.17437 0.81400 0.74986 0.56617 0.87313 0.87800 0.86823 0.10279 0.18278 0.19437 1.17438 0.81401 0.75158 0.56829 0.86022 0.81386 0.94201 0.07461 0.17176 0.23500 1.17426 0.81430 0.73125 0.72008 0.93630 0.93787 0.81330 0.20505 0.20664 0.11747 1.17428 0.81429 0.73441 0.69891 0.93851 0.88262 0.85746 0.21526 0.16711 0.14364 1.17470 0.81360 0.78584 0.38805 0.84525 0.86215 0.78138 0.19204 0.16911 0.23356 1.17441 0.81412 0.75479 0.53336 0.86735 0.87285 0.86534 0.06177 0.18290 0.10146 1.17441 0.81412 0.75425 0.53369 0.86611 0.81286 0.92714 0.06136 0.17794 0.12429 1.17441 0.81410 0.75417 0.53588 0.87138 0.85779 0.87637 0.12713 0.07082 0.16817 1.17441 0.81412 0.75430 0.52834 0.87409 0.80971 0.92042 0.13656 0.16302 0.04989 1.17442 0.81415 0.75607 0.54082 0.88210 0.86091 0.85794 0.16481 0.11523 0.07162 1.17442 0.81416 0.75500 0.53912 0.87969 0.81774 0.90501 0.16201 0.20987 -0.01233 0.51136 0.23932 0.48078 0.14987 0.51311 0.21750 0.51708 0.25461 0.51922 0.24859 0.51260 0.21192 0.50961 0.20824 0.50844 0.27873 0.51269 0.27022 0.51214 0.25903 0.50834 0.27665 0.51359 0.26642 0.51567 0.25549 0.51636 0.25973 0.51581 0.25520 0.51634 0.25859 0.51550 0.25258 0.51601 0.25691 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N 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 H H -0.467987 -0.106209 -0.003241 -0.048563 -0.086765 0.377401 0.473516 -0.360991 -0.372402 -0.403705 -0.405723 -0.656519 -0.626483 -0.245688 -0.228357 -0.246176 -0.250221 -0.224874 -0.238072 -0.244686 0.249312 0.369352 0.269394 0.228301 0.232187 0.275479 0.282149 0.212836 0.217093 0.228835 0.215012 0.219989 0.228843 0.223911 0.228994 0.225063 0.231920 0.227074 0.00000 -4.84275669e-01 -7.00570954e-01 6.43808489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2309 -1.7807 1.6364 2.7136 -113.1062 -123.7793 -110.0399 -11.5085 3.1468 4.0227 2.5356 -8.1375 5.6019 -11.5085 3.1468 4.0227 -2.8102 -65.5198 14.1406 -43.5531 -59.5219 12.0828 1.1152 -7.7828 9.6151 7.6652 -3295.8069 -3023.7503 -846.0791 22.3560 -18.5957 -100.2910 108.6535 -118.1714 52.7671 -966.9561 -653.4029 -598.2971 20.7198 -53.2243 52.3843 0 -842.1534819 4.235E-9 3.716E-5 1.8851501,-6.0500055,4.1648554,-8.5563035,2.3395378,2.990777 C01 [X(C17H18N2O1)] -0.4842757 -0.700571 0.6438085 @ -0.000018385 0.000000634 0.000026826 -0.000034689 -0.000030459 0.000031324 -0.000058756 -0.000059653 0.000020538 -0.000102209 -0.000076885 0.000066345 0.000159327 0.000043931 -0.000110678 0.000010205 -0.000074687 -0.000031054 0.000054957 -0.000000271 0.000034701 0.000021487 0.000031325 0.000042324 -0.000002792 0.000003701 -0.000041778 0.000004751 -0.000031104 -0.000014374 -0.000001968 -0.000009460 0.000018166 -0.000046666 0.000093859 -0.000067228 0.000023343 0.000044926 0.000080957 -0.000020317 0.000042511 0.000024165 0.000017500 0.000025655 0.000029710 0.000011025 0.000026240 -0.000029352 -0.000032110 -0.000021936 -0.000061835 0.000005173 -0.000000634 0.000061099 -0.000037859 0.000002708 -0.000031029 0.000021212 0.000023091 -0.000033250 -0.000027270 0.000017365 0.000033739 0.000020161 -0.000025349 -0.000008615 0.000001143 0.000003762 -0.000005755 -0.000024738 -0.000014205 -0.000010431 0.000029196 -0.000027817 -0.000021289 -0.000011966 0.000012174 0.000014033 0.000022102 -0.000008338 0.000028146 -0.000028288 -0.000026349 0.000015011 0.000031029 0.000021855 0.000046221 0.000022764 -0.000008234 -0.000019135 -0.000021166 -0.000026739 0.000011278 0.000023769 -0.000006204 -0.000047511 -0.000015407 0.000014393 -0.000004535 0.000004471 0.000009531 -0.000023613 -0.000007822 -0.000014493 -0.000024079 0.000011127 0.000015847 0.000019684 -0.000025304 0.000006386 -0.000019268 0.000022971 0.000022922 0.000000542 248.19469999999984 AuxInfo=1/0/N:12,13,19,20,15,17,16,18,8,10,9,11,14,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,18.1/rA:38ONN1CCC3C3C3C3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s2;s2;s3s5;s8;s9;s10;s11;s15s17;s16s18;s5;s1;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000248801 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:12,13,19,20,15,17,16,18,8,10,9,11,14,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,18.1/rA:38ONN1CCC3C3C3C3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s2;s2;s3s5;s8;s9;s10;s11;s15s17;s16s18;s5;s1;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21811.inp" -scrdir="/scratch/" chk=000248801-Freq.chk nprocshared=4 mem=7GB #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 000248801 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000353 0.000074 0.087230 0.028130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.243550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.7096272594 236 552 236 71 71 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:12,13,19,20,15,17,16,18,8,10,9,11,14,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,18.1/rA:38ONN1CCC3C3C3C3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s2;s2;s3s5;s8;s9;s10;s11;s15s17;s16s18;s5;s1;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.136921 0.000000 3.651600 3.454866 0.000000 1.478802 2.575455 3.587736 0.000000 2.504708 1.470348 2.693730 1.584331 0.000000 2.452724 3.918062 3.948753 1.547918 2.600813 0.000000 2.423937 2.908666 4.996559 1.538176 2.541512 2.538365 0.000000 2.868143 5.093235 5.043799 2.528431 3.897019 1.421154 3.131163 0.000000 3.753328 3.517709 5.757147 2.551945 3.157131 3.052439 1.416858 3.704808 0.000000 3.672781 4.416367 3.889930 2.627418 2.982658 1.416776 3.605178 2.439430 3.704262 0.000000 2.715302 3.533537 5.852548 2.573986 3.580225 3.671240 1.413608 3.900267 2.442342 4.900940 0.000000 3.076107 1.479948 3.672672 3.218937 2.515849 4.680603 3.596849 5.645402 4.550807 5.405164 3.725787 0.000000 4.568544 1.478055 3.911576 3.859699 2.459556 4.991577 4.126312 6.291158 4.350866 5.147363 4.828232 2.461641 0.000000 2.900580 2.460893 1.195728 2.526946 1.503318 3.086968 3.862459 4.316664 4.574671 3.176244 4.801002 2.990349 3.117789 0.000000 4.214311 6.356022 5.889497 3.845293 5.057109 2.462322 4.423932 1.409016 4.735665 2.822327 5.222089 6.984242 7.449645 5.305842 0.000000 4.872492 4.492760 7.097749 3.856292 4.440413 4.381367 2.455118 4.804089 1.410574 5.040303 2.824894 5.411106 5.190696 5.906591 5.746787 0.000000 4.800449 5.831047 4.937950 3.913284 4.393729 2.459533 4.774220 2.815911 4.738077 1.414882 6.009901 6.795054 6.515846 4.429261 2.440673 5.948823 0.000000 4.125972 4.508501 7.178013 3.870485 4.752496 4.831244 2.450691 4.952888 2.817442 5.974252 1.413533 4.742104 5.601042 6.085925 6.149944 2.442382 7.002472 0.000000 5.025529 6.672779 5.849772 4.395237 5.263686 2.849980 5.113551 2.447755 5.182548 2.452387 6.150510 7.486587 7.551895 5.358147 1.415463 6.265832 1.411201 7.084403 0.000000 5.026838 4.920105 7.724478 4.377848 5.107971 5.127027 2.839853 5.344166 2.448109 6.040198 2.452997 5.496332 5.762931 6.559604 6.388794 1.414839 6.985047 1.412924 7.143883 0.000000 3.422402 2.071782 3.233804 2.171881 1.106327 2.723524 2.832385 4.115183 2.925288 2.668629 4.086196 3.414360 2.515100 2.117653 5.102012 4.201873 4.029092 5.080604 5.073375 5.133317 0.000000 0.992376 3.591640 3.094590 2.020256 2.758844 2.542859 3.283746 2.943014 4.513098 3.561587 3.702302 3.483236 4.912029 2.619539 4.118198 5.726061 4.582057 5.111511 4.817090 5.978492 3.670294 0.000000 2.593519 5.198002 5.487601 2.677998 4.221185 2.172114 2.997084 1.094991 3.814163 3.428094 3.362882 5.525182 6.530960 4.743538 2.177158 4.742372 3.910874 4.383179 3.441798 4.988785 4.629500 2.853285 0.000000 4.158411 3.712081 5.521269 2.748700 3.080037 2.849992 2.183326 3.701656 1.097222 3.072358 3.438693 4.955356 4.319414 4.372408 4.532513 2.171401 4.037029 3.914303 4.679102 3.438299 2.501716 4.741171 4.112156 0.000000 4.045980 3.999411 3.449282 2.889058 2.629521 2.195871 3.878739 3.445859 3.863323 1.095098 5.240258 5.127165 4.453282 2.736385 3.916819 5.207304 2.158126 6.297196 3.428956 6.290943 2.057759 3.936740 4.351203 3.103269 0.000000 2.295713 3.714965 5.676468 2.768227 3.794123 3.930107 2.166956 4.040574 3.429211 5.257467 1.093095 3.497936 5.120433 4.763687 5.399822 3.917904 6.365197 2.184369 6.431738 3.446648 4.534909 3.245469 3.340393 4.337147 5.636204 0.000000 2.297057 2.121988 3.911538 2.842791 2.716414 4.315726 3.199911 5.052334 4.396377 5.276621 3.082182 1.098738 3.407735 3.218860 6.427510 5.250587 6.608699 4.214657 7.106803 5.179357 3.738899 2.813937 4.764507 4.941738 5.223730 2.609137 0.000000 3.525855 2.171587 3.152452 3.820324 2.930970 5.126793 4.508166 6.124782 5.475316 5.709319 4.725663 1.116353 2.783740 2.829515 7.394806 6.437540 7.057681 5.817397 7.806997 6.589868 3.840412 3.636141 6.079265 5.749439 5.352361 4.386657 1.797865 0.000000 3.984128 2.106967 4.698565 4.095951 3.425072 5.609219 4.134356 6.538346 4.963115 6.353501 4.024450 1.104210 2.682776 4.034047 7.905530 5.579680 7.757306 4.768456 8.446634 5.496410 4.176368 4.496983 6.338408 5.472469 6.043985 3.842451 1.792184 1.800515 0.000000 5.210002 2.110252 4.853075 4.629013 3.394004 5.890141 4.635729 7.119400 4.840470 6.161532 5.084142 2.653869 1.104061 4.111372 8.339069 5.436350 7.541532 5.659091 8.529213 5.820932 3.516353 5.653632 7.242714 4.969722 5.512646 5.363070 3.653706 3.055285 2.398395 0.000000 4.968689 2.179179 3.424133 4.392856 2.852350 5.396051 4.959414 6.736157 5.272132 5.393386 5.703945 2.830614 1.116807 2.944925 7.828197 6.221122 6.710516 6.595485 7.822982 6.827560 2.953142 5.105248 7.050545 5.127850 4.597207 5.869553 3.832181 2.695748 3.170007 1.795767 0.000000 5.011682 2.127738 4.371529 4.008276 2.670694 4.916132 4.144060 6.257309 4.010803 4.868009 5.043775 3.411758 1.105004 3.492612 7.307354 4.807327 6.162620 5.701287 7.272561 5.600763 2.246404 5.380870 6.618079 3.772995 4.089700 5.535552 4.230899 3.819785 3.649997 1.785784 1.803535 0.000000 4.865168 7.262854 6.824095 4.701221 6.025576 3.451480 5.133887 2.172837 5.480789 3.918028 5.722470 7.784859 8.425906 6.280274 1.095723 6.340174 3.435553 6.545509 2.181126 6.833240 6.134735 4.783808 2.505879 5.394684 5.012537 5.827684 7.125315 8.215695 8.677640 9.274771 8.833471 8.316940 0.000000 5.861282 5.242097 7.803014 4.725687 5.164318 5.064111 3.445430 5.508690 2.174370 5.491698 3.920754 6.290741 5.716070 6.613787 6.280415 1.095898 6.268378 3.437600 6.632329 2.181096 4.722238 6.666287 5.572498 2.494813 5.586629 5.013718 6.236035 7.291857 6.424210 5.944437 6.738780 5.149866 6.874715 0.000000 5.747978 6.429034 5.305860 4.798495 5.012117 3.446812 5.665940 3.911494 5.487748 2.174680 6.964753 7.477583 6.910479 4.919147 3.436439 6.668087 1.095623 7.926973 2.177698 7.806807 4.492761 5.478772 5.006447 4.645552 2.469199 7.360023 7.411243 7.665099 8.433478 7.965604 7.004155 6.458675 4.345359 6.860863 0.000000 4.734219 5.264958 7.932855 4.747244 5.636899 5.748063 3.440523 5.740987 3.913484 6.963101 2.175023 5.241456 6.366495 6.897231 6.929535 3.437255 7.975355 1.096069 7.967100 2.178195 6.067353 5.709950 5.024861 5.010277 7.316818 2.513596 4.629612 6.295529 5.129418 6.301176 7.343518 6.574005 7.212321 4.346057 8.932961 0.000000 6.080961 7.749759 6.759313 5.490621 6.330389 3.945604 6.168664 3.441916 6.158782 3.445580 7.178026 8.572776 8.584215 6.355696 2.184338 7.162896 2.179212 8.052876 1.095626 8.055286 6.090760 5.827673 4.349575 5.613601 4.328646 7.461016 8.190590 8.865103 9.539262 9.575444 8.822636 8.260912 2.517781 7.441234 2.512244 8.917267 0.000000 6.087979 5.882231 8.796296 5.473736 6.163072 6.185247 3.935755 6.333152 3.441931 7.061409 3.446583 6.417876 6.616396 7.628362 7.302469 2.182602 7.946025 2.181723 8.059287 1.095902 6.143459 7.048717 5.944300 4.343015 7.304840 4.354376 6.126840 7.527017 6.291817 6.556335 7.709296 6.416207 7.671352 2.515817 8.740412 2.513259 8.919449 0.000000 C17H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:12,13,19,20,15,17,16,18,8,10,9,11,14,6,7,5,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,18.1/rA:38ONN1CCC3C3C3C3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s4;s6;s7;s6;s7;s2;s2;s3s5;s8;s9;s10;s11;s15s17;s16s18;s5;s1;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4040160 0.3324484 0.2262126 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= 12246 NPrTT= 62602 LenC2= 11256 LenP2D= 36663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.98D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -841.851705779164 -841.889424229080 -0.037718449916 -842.023882506567 -0.134458277487 -841.577542839162 0.446339667405 -842.118842586194 -0.541299747032 -842.152686332867 -0.033843746673 -842.153298538319 -0.000612205451 -842.153413045064 -0.000114506745 -842.153428733767 -0.000015688703 -842.153433470377 -0.000004736610 -842.153380199595 0.000053270782 -842.153380459278 -0.000000259683 -842.153380389772 0.000000069506 -842.153380608929 -0.000000219156 -842.153380635147 -0.000000026219 -842.153380636301 -0.000000001153 -842.153380636455 -0.000000000155 -842.153380636464 -0.000000000008 -842.153380636 18 8.377479070761e+02 -4.993975901313e+03 1.796364986341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729644. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.39D+02 7.15D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.21D+02 2.31D+00. 114 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 6.12D-01 6.23D-02. 114 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.00D-04 1.01D-03. 81 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 5.42D-08 2.85D-05. 5 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 5.02D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.41D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.30D-15 Solved reduced A of dimension 545 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.033 17.572 191.112 10.495 3.745 162.201 363.125 51.912 342.082 36.480 11.677 343.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3774.300S 2018-01-26T22:21:30.000+01:00 -18.77610 -14.01842 -14.01074 -9.99087 -9.98087 -9.94838 -9.92726 -9.92120 -9.91875 -9.91751 -9.91505 -9.91446 -9.91356 -9.91112 -9.90804 -9.90651 -9.90595 -9.90536 -9.90479 -9.90059 -0.95026 -0.86288 -0.83340 -0.78959 -0.77608 -0.73032 -0.68685 -0.68038 -0.67719 -0.67315 -0.64432 -0.60841 -0.56862 -0.55243 -0.55036 -0.54211 -0.51911 -0.48424 -0.48240 -0.46484 -0.45313 -0.44046 -0.43007 -0.41241 -0.40405 -0.39709 -0.38976 -0.38657 -0.38161 -0.38093 -0.37257 -0.37088 -0.34900 -0.34326 -0.33458 -0.33168 -0.32417 -0.32060 -0.31475 -0.31045 -0.30720 -0.30210 -0.29715 -0.29679 -0.28350 -0.25145 -0.23529 -0.22751 -0.22441 -0.21732 -0.17838 -0.05385 -0.05005 -0.04192 -0.03407 -0.01950 -0.01428 0.03630 0.06765 0.06904 0.08547 0.08776 0.09411 0.09615 0.10565 0.10740 0.11888 0.12545 0.12938 0.13277 0.13416 0.14105 0.14837 0.15283 0.16119 0.16367 0.16636 0.17636 0.18095 0.18375 0.19628 0.19988 0.20426 0.20873 0.21728 0.22267 0.22533 0.23198 0.24524 0.25100 0.25314 0.26699 0.27084 0.27433 0.27526 0.28504 0.28935 0.29433 0.30306 0.31472 0.31927 0.33300 0.33993 0.34518 0.34945 0.35502 0.35670 0.36023 0.36198 0.36527 0.36934 0.37732 0.38139 0.39037 0.39544 0.40188 0.40933 0.41581 0.41810 0.42085 0.42543 0.43672 0.44649 0.45488 0.46406 0.46957 0.47518 0.48884 0.50077 0.50185 0.51086 0.52023 0.53882 0.54449 0.56106 0.57801 0.58028 0.59711 0.60578 0.61821 0.62281 0.62999 0.64211 0.64567 0.64976 0.66014 0.67624 0.69882 0.70047 0.71665 0.72488 0.75297 0.78422 0.80803 0.81552 0.84166 0.86298 0.88429 0.88739 0.90774 0.91383 0.92210 0.92396 0.94231 0.95846 0.97210 0.99575 1.00375 1.01858 1.03458 1.03602 1.04604 1.06244 1.06483 1.10042 1.11127 1.12175 1.14569 1.15372 1.15395 1.17019 1.18662 1.20775 1.23888 1.25920 1.28472 1.29547 1.30967 1.35138 1.37280 1.43994 1.46913 1.50832 1.52206 1.53774 1.79871 22.29162 22.38700 22.48600 22.54656 22.55028 22.56184 22.56783 22.58472 22.60626 22.63505 22.65072 22.67804 22.68504 22.69338 22.72820 22.77327 22.78808 31.49697 31.55148 41.56525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N 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 H H -0.467991 -0.106184 -0.003309 -0.048035 -0.087282 0.377086 0.473719 -0.361053 -0.372423 -0.403612 -0.405751 -0.656521 -0.626405 -0.245453 -0.228349 -0.246286 -0.250222 -0.224856 -0.238063 -0.244693 0.249332 0.369341 0.269439 0.228243 0.232200 0.275509 0.282184 0.212804 0.217075 0.228824 0.215017 0.219961 0.228817 0.223934 0.228996 0.225030 0.231910 0.227066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C C C C C C C C C -0.098650 -0.106184 -0.003309 -0.048035 0.162049 0.377086 0.473719 -0.091614 -0.144179 -0.171413 -0.130242 0.055542 0.037397 -0.245453 0.000469 -0.022353 -0.021226 0.000174 -0.006152 -0.017627 0.00000 -1.65414552e-01 -8.27618707e-01 6.53976876e-01 2.16032731e+02 1.75718713e+01 1.91111743e+02 1.04946474e+01 3.74544911e+00 1.62200607e+02 -6.6580 -0.0007 0.0001 0.0004 4.1186 9.0687 27.6284 34.5273 52.7709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3829 34.5150 52.7176 58.2792 65.2647 78.9574 113.9388 118.6296 168.1577 200.9377 208.2096 222.6095 232.4843 256.2725 277.5368 284.6169 316.3266 325.0807 344.4894 376.3155 395.3897 401.0924 403.7741 423.6289 443.5620 503.0416 548.5717 578.8769 615.4366 616.5157 630.9040 663.6036 702.3104 704.8301 753.3243 763.3058 795.2950 811.7653 850.8393 853.0780 856.8994 905.6855 920.3199 937.4398 954.4044 977.6659 978.9129 989.5572 990.4764 997.5296 998.7680 1012.7599 1028.9526 1030.9238 1040.5717 1065.9653 1084.9827 1092.4436 1102.8922 1145.7916 1156.6826 1170.7297 1172.7115 1176.3275 1190.0851 1196.0624 1202.4014 1238.1788 1270.4756 1304.5820 1322.3400 1330.4832 1358.3034 1379.8408 1383.8167 1425.5229 1433.9198 1436.4903 1446.2380 1459.5006 1471.3362 1482.0279 1482.9611 1484.3670 1495.9377 1590.5794 1594.3594 1609.6679 1614.1952 2146.7639 2888.4175 2898.3904 3012.3922 3025.5669 3043.2955 3082.1817 3114.6505 3125.8653 3126.1582 3126.5133 3134.0837 3139.7888 3146.3086 3155.2661 3158.0992 3167.7303 3175.7019 3543.4562 3.6472 3.8411 4.3740 4.6382 3.7722 4.7488 5.5362 4.2862 2.7469 1.3543 4.1163 1.2341 3.3938 4.7423 3.9680 4.7867 4.1213 3.2665 2.7327 1.5947 6.6516 2.8051 2.5719 2.5677 4.4713 3.9334 4.0194 5.7106 6.3853 6.4274 5.6959 6.0917 1.8469 1.6744 1.9927 2.1108 3.8817 4.7835 1.3282 1.2749 3.7983 2.1505 1.6216 2.0934 3.2106 1.3990 1.3979 5.7588 5.9431 1.3354 1.3235 3.9419 2.1704 2.2521 1.6859 2.2126 1.5899 1.2615 1.9082 1.4559 1.8955 1.6028 1.1171 1.3109 1.1875 1.6467 1.4682 1.4937 2.5782 1.5992 1.3443 1.4545 1.3746 6.7625 8.7454 1.1413 2.2026 2.2306 1.1540 1.0450 1.0570 2.2341 1.8763 1.1388 1.0537 5.8781 6.3485 5.9935 6.0721 12.5499 1.0532 1.0546 1.0818 1.0778 1.0796 1.1006 1.0866 1.0968 1.0880 1.0846 1.0877 1.0933 1.0922 1.0958 1.0985 1.1014 1.0958 1.0657 0.0016 0.0027 0.0072 0.0093 0.0095 0.0174 0.0423 0.0355 0.0458 0.0322 0.1051 0.0360 0.1081 0.1835 0.1801 0.2285 0.2430 0.2034 0.1911 0.1331 0.6127 0.2659 0.2471 0.2715 0.5183 0.5864 0.7126 1.1275 1.4249 1.4394 1.3358 1.5805 0.5367 0.4901 0.6663 0.7246 1.4465 1.8572 0.5665 0.5466 1.6432 1.0393 0.8093 1.0839 1.7231 0.7879 0.7893 3.3225 3.4352 0.7829 0.7778 2.3822 1.3539 1.4102 1.0755 1.4813 1.1027 0.8870 1.3675 1.1261 1.4942 1.2943 0.9052 1.0687 0.9909 1.3880 1.2506 1.3492 2.4518 1.6036 1.3850 1.5170 1.4942 7.5860 9.8670 1.3665 2.6683 2.7119 1.4222 1.3115 1.3482 2.8912 2.4311 1.4784 1.3892 8.7620 9.5081 9.1496 9.3218 34.0769 5.1769 5.2195 5.7841 5.8128 5.8910 6.1604 6.2105 6.3144 6.2649 6.2466 6.2945 6.3503 6.3701 6.4277 6.4551 6.5116 6.5111 7.8835 0.1943 0.3080 1.2235 0.0533 0.7929 2.3287 0.8785 1.2007 3.0590 0.6873 0.4813 0.8670 4.1497 1.7655 3.3856 3.6889 1.0142 25.1489 28.6137 136.5569 1.0191 4.0640 16.4258 4.8752 4.9167 1.8617 2.9393 16.7893 0.3287 0.0285 25.3654 22.2568 47.6334 58.5960 76.9503 52.7198 3.2939 12.1186 3.0138 0.2664 15.7394 10.0877 7.7914 0.9855 31.5600 0.9418 0.1806 1.2721 0.6506 1.2427 0.0656 40.3053 9.1957 2.1568 27.8054 48.4900 0.9357 5.6104 7.4829 3.6578 32.7211 4.0475 1.8957 1.8633 2.0962 10.2290 4.7062 10.1429 4.2724 9.4156 0.6478 32.5665 8.3576 0.4053 2.2008 10.0500 5.9311 25.0922 4.8755 10.4170 14.5530 20.4644 12.8659 9.8168 15.7871 1.5410 0.4107 4.0087 3.1539 7.3616 62.2993 128.4057 8.5347 30.0807 34.7469 29.1034 8.5092 3.6773 1.5699 1.9861 3.7022 31.0193 27.9257 24.7159 30.2737 16.6666 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