Gaussian 09 GINC-KIMIK2021 CBGUSER 000245369 EM64L-G09RevD.01 22-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 206.1332999999999 0 1 AuxInfo=1/0/N:14,16,12,11,15,8,5,7,6,9,10,13,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5;s6s7;s1s4s7;s8;s6;s2s3s9;s11;s2;s15;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22101.inp" -scrdir="/scratch/" chk=000245369.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 000245369 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 10 13 15 13 5 6 10 8 17 18 9 12 9 10 19 20 11 21 22 13 14 23 24 25 26 27 28 29 30 16 31 32 33 34 35 1.2037 1.3791 1.4704 1.2187 1.4794 1.4175 1.4471 1.5365 1.1118 1.1183 1.3761 1.474 1.5054 1.5196 1.1097 1.1094 1.5341 1.1067 1.1092 1.4456 1.5264 1.1088 1.1078 1.1004 1.1012 1.1139 1.096 1.0964 1.0967 1.5136 1.1036 1.1035 1.0963 1.0986 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 4 4 4 8 8 17 4 4 9 9 9 9 10 10 19 5 5 5 11 11 21 6 6 7 1 1 4 8 8 8 14 14 23 6 6 6 25 25 26 2 2 3 11 11 11 28 28 29 2 2 2 16 16 31 15 15 15 33 33 34 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 10 10 8 17 18 17 18 18 9 12 12 10 19 20 19 20 20 11 21 22 21 22 22 7 13 13 4 7 7 14 23 24 23 24 24 25 26 27 26 27 27 3 9 9 28 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 116.1935 125.6388 123.6963 110.4791 111.4267 109.3542 107.5676 111.0657 110.102 107.1711 109.346 122.3917 128.2559 103.7966 112.0613 112.1234 111.5276 111.6969 105.7977 110.8507 110.5758 109.778 110.1361 109.9173 105.4473 110.3384 126.2445 123.417 122.857 131.11 106.027 111.4716 109.8857 110.144 109.5679 109.6677 105.9529 112.7217 112.1783 110.7082 107.5202 106.9613 106.4024 120.5732 110.9491 128.4776 111.8327 111.1492 111.6533 107.3684 107.3422 107.2485 103.7958 107.6986 107.684 113.6724 113.6762 109.807 111.2146 111.3804 111.3722 108.0217 108.0173 106.6331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 12 12 4 4 4 9 9 9 10 10 19 19 20 20 9 9 19 19 20 20 5 5 5 21 21 21 22 22 22 6 6 7 7 8 8 8 23 23 23 24 24 24 2 2 2 31 31 31 32 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 9 16 31 32 8 17 18 8 17 18 9 12 9 12 1 7 1 7 11 21 22 11 21 22 11 21 22 7 13 7 13 25 26 27 25 26 27 6 13 6 13 6 13 1 4 1 4 1 4 14 23 24 14 23 24 14 23 24 2 3 2 3 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 -0.0186 -179.919 -179.8331 -59.0138 59.3502 -79.8737 43.2944 159.3614 94.696 -142.136 -26.0689 176.2097 -4.637 1.031 -179.8157 4.3336 -176.4649 179.6244 -1.1741 178.5779 56.1354 -59.7978 56.3922 -66.0504 178.0165 -62.1537 175.4037 59.4705 -0.4357 179.6239 -179.5252 0.5344 56.9211 -64.6229 176.6844 -124.0963 114.3597 -4.333 -0.2785 179.6638 120.2004 -59.8572 -120.9932 58.9492 179.9684 0.8586 59.1295 -119.9803 -59.0298 121.8604 -179.9553 58.3767 -57.9827 -57.2573 -178.9253 64.7153 58.5023 -63.1658 -179.5252 -179.6414 0.4681 0.4256 -179.4648 60.2684 -179.7454 -60.0326 -177.8795 -57.8933 61.8195 -61.979 58.0072 177.72 179.9682 -59.477 59.4246 63.26 -176.1852 -57.2836 -63.3392 57.2156 176.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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= 7911 LenP2D= 25566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.16D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00289 0.00338 0.00417 0.00586 0.00701 0.00749 0.01040 0.01111 0.01222 0.01416 0.01481 0.01495 0.01737 0.01967 0.03511 0.03537 0.03566 0.04108 0.04798 0.04837 0.05186 0.05300 0.05398 0.05510 0.05555 0.05645 0.05737 0.05807 0.06978 0.07464 0.07608 0.08151 0.08324 0.08705 0.09477 0.10232 0.11184 0.12068 0.12196 0.12756 0.13495 0.15479 0.15891 0.15992 0.16000 0.16000 0.16003 0.16018 0.16122 0.16199 0.21814 0.21882 0.22124 0.22294 0.22813 0.24220 0.24722 0.24958 0.24999 0.25040 0.25409 0.26209 0.27067 0.28899 0.29272 0.29661 0.30193 0.30886 0.31499 0.31907 0.32245 0.32426 0.32601 0.32660 0.32691 0.32726 0.32836 0.32931 0.33283 0.33304 0.33416 0.33576 0.33657 0.33831 0.33937 0.34053 0.34108 0.34159 0.34195 0.35082 0.35628 0.37207 0.38614 0.43085 0.48128 0.49592 0.83640 0.97168 RFO step: Lambda=-7.00669770D-08. 1 2 3 0.00246759 0.00000289 0.00000000 0.00000169 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.37715 2.66737 2.81730 2.39085 2.78334 2.67644 2.68491 2.92373 2.08863 2.08900 2.61941 2.83510 2.86629 2.89261 2.08812 2.08768 2.92025 2.09473 2.09160 2.75374 2.91693 2.09523 2.09691 2.08978 2.09191 2.07880 2.09052 2.08845 2.08983 2.88324 2.08883 2.08905 2.08892 2.08559 2.08547 2.01600 2.21467 2.12701 1.94048 1.97402 1.90258 1.86138 1.92858 1.90613 1.88821 1.91530 2.11187 2.25589 1.81135 1.97258 1.97535 1.92486 1.92772 1.85333 1.95168 1.91755 1.89788 1.91264 1.91471 1.86741 1.90337 2.19832 2.18149 2.16860 2.26035 1.85423 1.96362 1.90593 1.91120 1.91119 1.91124 1.85763 1.94353 1.93688 1.90562 1.87318 1.90767 1.89609 2.12725 1.92408 2.23185 1.93919 1.94322 1.93684 1.88128 1.87921 1.88141 1.86399 1.89487 1.89349 1.96371 1.96317 1.88257 1.91715 1.93702 1.93596 1.89066 1.89096 1.89082 0.00341 -3.13553 -3.11631 -0.99477 1.04676 -1.53807 0.61469 2.64955 1.55054 -2.57988 -0.54502 3.09876 -0.05811 0.00542 3.13174 0.03909 -3.10547 3.13524 -0.00932 -3.12944 1.02593 -1.01250 1.01540 -1.11241 3.13234 -1.05965 3.09572 1.05729 0.00103 -3.13895 -3.12366 0.01955 0.98494 -1.10065 3.09303 -2.17522 2.02238 -0.06713 -0.00639 3.13360 2.07892 -1.06427 -2.09661 1.04339 -3.13548 0.00929 1.03011 -2.10830 -1.01313 2.13164 3.13739 1.01154 -1.01617 -1.01516 -3.14101 1.11447 1.03021 -1.09564 -3.12335 3.13686 -0.00188 -0.00287 3.14158 1.04594 -3.14007 -1.04433 -3.11439 -1.01722 1.07852 -1.08367 1.01350 3.10924 -3.14041 -1.05012 1.05278 1.06540 -3.12749 -1.02459 -1.06504 1.02526 3.12815 0.00003 0.00003 0.00002 0.00011 -0.00004 -0.00007 0.00006 -0.00001 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00001 0.00003 0.00002 0.00004 0.00009 -0.00021 0.00000 -0.00006 -0.00003 0.00000 -0.00002 0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00008 0.00002 0.00001 0.00000 0.00004 0.00001 -0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00007 -0.00013 0.00013 0.00001 0.00001 0.00005 -0.00003 -0.00009 0.00012 -0.00001 0.00002 -0.00007 -0.00003 0.00005 0.00003 0.00004 -0.00008 -0.00007 0.00005 -0.00002 0.00008 -0.00003 -0.00003 0.00006 0.00004 -0.00007 0.00002 0.00003 -0.00006 0.00003 -0.00003 0.00002 0.00001 -0.00009 0.00012 -0.00003 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00005 -0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00008 0.00065 0.00069 0.00070 -0.00161 -0.00173 -0.00166 -0.00160 -0.00172 -0.00165 0.00000 0.00038 0.00000 0.00038 -0.00004 -0.00002 -0.00003 -0.00002 0.00036 0.00033 0.00032 0.00056 0.00053 0.00052 0.00049 0.00046 0.00045 0.00002 0.00009 -0.00039 -0.00033 -0.00014 -0.00020 -0.00021 0.00032 0.00026 0.00025 -0.00003 -0.00010 -0.00006 -0.00013 -0.00005 -0.00012 0.00005 0.00003 0.00004 0.00002 -0.00001 -0.00003 -0.00021 -0.00016 -0.00016 -0.00026 -0.00020 -0.00020 -0.00014 -0.00009 -0.00008 -0.00007 -0.00011 0.00001 -0.00004 0.00003 0.00004 0.00003 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 0.00007 0.00008 0.00006 0.00000 0.00001 -0.00001 0.00006 0.00007 0.00005 -0.00003 0.00002 0.00003 0.00007 -0.00008 -0.00014 0.00029 -0.00002 0.00001 0.00005 0.00003 0.00003 -0.00008 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00011 -0.00007 -0.00004 0.00000 0.00003 0.00012 0.00001 -0.00004 -0.00013 0.00006 -0.00001 -0.00005 0.00004 0.00009 0.00004 0.00006 -0.00019 -0.00004 0.00001 0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00009 -0.00010 -0.00010 0.00016 -0.00006 0.00000 0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00003 -0.00007 0.00002 -0.00004 0.00007 0.00000 -0.00002 -0.00001 0.00004 0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00002 0.00003 -0.00003 -0.00002 -0.00012 0.00000 0.00003 0.00002 0.00003 0.00003 0.00057 -0.00082 0.00061 0.00067 0.00065 -0.00137 -0.00132 -0.00140 -0.00143 -0.00139 -0.00146 -0.00017 -0.00020 -0.00011 -0.00014 0.00063 -0.00008 0.00057 -0.00013 -0.00025 -0.00030 -0.00029 -0.00030 -0.00036 -0.00035 -0.00013 -0.00018 -0.00017 0.00031 -0.00009 0.00034 -0.00006 -0.00037 -0.00029 -0.00026 -0.00041 -0.00032 -0.00029 -0.00038 0.00002 -0.00024 0.00016 -0.00019 0.00021 -0.00046 0.00030 -0.00061 0.00015 -0.00049 0.00027 -0.00115 -0.00110 -0.00109 -0.00108 -0.00103 -0.00102 -0.00110 -0.00105 -0.00104 0.00095 -0.00054 0.00049 -0.00100 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00014 0.00010 0.00016 0.00009 0.00004 0.00011 0.00011 0.00007 0.00013 0.00005 0.00001 0.00006 0.00009 -0.00004 -0.00006 0.00007 -0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00004 0.00005 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00012 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00007 0.00010 -0.00010 0.00000 -0.00007 -0.00009 0.00025 0.00002 -0.00003 -0.00008 0.00003 -0.00010 0.00008 0.00003 0.00011 -0.00003 0.00003 -0.00014 -0.00001 0.00005 -0.00004 -0.00010 0.00007 -0.00004 0.00007 -0.00002 0.00006 -0.00004 -0.00005 0.00009 -0.00004 0.00002 -0.00004 0.00004 -0.00007 0.00006 -0.00001 -0.00006 0.00004 -0.00001 -0.00001 0.00008 -0.00004 0.00002 -0.00004 0.00002 0.00006 0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00006 0.00006 -0.00002 0.00002 -0.00008 -0.00003 -0.00008 -0.00001 0.00001 0.00002 0.00004 0.00004 0.00053 -0.00090 0.00127 0.00136 0.00135 -0.00297 -0.00305 -0.00306 -0.00303 -0.00311 -0.00312 -0.00017 0.00018 -0.00011 0.00024 0.00059 -0.00010 0.00054 -0.00015 0.00011 0.00003 0.00003 0.00026 0.00017 0.00017 0.00036 0.00028 0.00028 0.00034 0.00000 -0.00005 -0.00039 -0.00051 -0.00049 -0.00046 -0.00009 -0.00007 -0.00004 -0.00041 -0.00008 -0.00030 0.00004 -0.00024 0.00009 -0.00041 0.00033 -0.00057 0.00017 -0.00050 0.00024 -0.00136 -0.00126 -0.00125 -0.00134 -0.00123 -0.00122 -0.00124 -0.00114 -0.00113 0.00088 -0.00065 0.00049 -0.00104 0.00004 0.00007 0.00005 -0.00005 -0.00002 -0.00004 -0.00007 -0.00004 -0.00005 0.00021 0.00018 0.00022 0.00009 0.00005 0.00009 0.00018 0.00014 0.00018 2.37721 2.66739 2.81736 2.39093 2.78330 2.67639 2.68498 2.92370 2.08858 2.08902 2.61944 2.83511 2.86625 2.89266 2.08812 2.08768 2.92026 2.09477 2.09159 2.75387 2.91693 2.09526 2.09691 2.08981 2.09193 2.07877 2.09056 2.08847 2.08985 2.88324 2.08883 2.08908 2.08893 2.08561 2.08548 2.01592 2.21477 2.12691 1.94048 1.97396 1.90249 1.86163 1.92860 1.90610 1.88813 1.91533 2.11177 2.25597 1.81138 1.97269 1.97532 1.92489 1.92758 1.85333 1.95173 1.91751 1.89778 1.91271 1.91467 1.86747 1.90335 2.19839 2.18145 2.16855 2.26045 1.85418 1.96365 1.90588 1.91124 1.91112 1.91129 1.85763 1.94347 1.93692 1.90560 1.87317 1.90774 1.89605 2.12727 1.92404 2.23187 1.93925 1.94323 1.93678 1.88127 1.87920 1.88143 1.86405 1.89493 1.89347 1.96373 1.96308 1.88254 1.91707 1.93700 1.93596 1.89068 1.89099 1.89086 0.00393 -3.13643 -3.11504 -0.99341 1.04810 -1.54104 0.61164 2.64649 1.54751 -2.58299 -0.54814 3.09859 -0.05792 0.00530 3.13197 0.03967 -3.10558 3.13578 -0.00947 -3.12932 1.02596 -1.01247 1.01566 -1.11224 3.13251 -1.05929 3.09600 1.05756 0.00136 -3.13895 -3.12371 0.01916 0.98442 -1.10114 3.09256 -2.17531 2.02231 -0.06717 -0.00680 3.13353 2.07862 -1.06424 -2.09685 1.04348 -3.13589 0.00962 1.02954 -2.10813 -1.01363 2.13189 3.13602 1.01028 -1.01741 -1.01650 3.14094 1.11324 1.02897 -1.09677 -3.12447 3.13774 -0.00253 -0.00237 3.14054 1.04598 -3.14001 -1.04428 -3.11444 -1.01724 1.07849 -1.08374 1.01346 3.10919 -3.14020 -1.04994 1.05300 1.06549 -3.12744 -1.02450 -1.06486 1.02540 3.12833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000014 0.009822 0.002468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.730902e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 10 13 15 13 5 6 10 8 17 18 9 12 9 10 19 20 11 21 22 13 14 23 24 25 26 27 28 29 30 16 31 32 33 34 35 1.2579 1.4115 1.4909 1.2652 1.4729 1.4163 1.4208 1.5472 1.1053 1.1055 1.3861 1.5003 1.5168 1.5307 1.105 1.1048 1.5453 1.1085 1.1068 1.4572 1.5436 1.1087 1.1096 1.1059 1.107 1.1001 1.1063 1.1052 1.1059 1.5257 1.1054 1.1055 1.1054 1.1036 1.1036 -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 = 0.0001|-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 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 13 5 5 6 4 4 4 8 8 17 4 4 9 9 9 9 10 10 19 5 5 5 11 11 21 6 6 7 1 1 4 8 8 8 14 14 23 6 6 6 25 25 26 2 2 3 11 11 11 28 28 29 2 2 2 16 16 31 15 15 15 33 33 34 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 6 10 10 8 17 18 17 18 18 9 12 12 10 19 20 19 20 20 11 21 22 21 22 22 7 13 13 4 7 7 14 23 24 23 24 24 25 26 27 26 27 27 3 9 9 28 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 115.508 126.8914 121.8688 111.1812 113.1032 109.0098 106.6492 110.4994 109.2133 108.1864 109.7385 121.0015 129.2531 103.7827 113.0205 113.1792 110.2864 110.4503 106.1883 111.823 109.8678 108.7407 109.5862 109.7049 106.9946 109.0552 125.9547 124.99 124.2516 129.5088 106.2394 112.5074 109.2016 109.5039 109.5033 109.5057 106.4345 111.3562 110.975 109.1837 107.3255 109.3013 108.6378 121.8825 110.2416 127.8757 111.1074 111.3385 110.9725 107.7897 107.6707 107.7971 106.7986 108.5679 108.4892 112.5125 112.4811 107.8635 109.8447 110.983 110.9223 108.3268 108.3439 108.3363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 12 12 4 4 4 9 9 9 10 10 19 19 20 20 9 9 19 19 20 20 5 5 5 21 21 21 22 22 22 6 6 7 7 8 8 8 23 23 23 24 24 24 2 2 2 31 31 31 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 9 16 31 32 8 17 18 8 17 18 9 12 9 12 1 7 1 7 11 21 22 11 21 22 11 21 22 7 13 7 13 25 26 27 25 26 27 6 13 6 13 6 13 1 4 1 4 1 4 14 23 24 14 23 24 14 23 24 2 3 2 3 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 0.1953 -179.6525 -178.5514 -56.9959 59.9747 -88.125 35.2193 151.8082 88.8395 -147.8163 -31.2274 177.546 -3.3292 0.3105 179.4353 2.2395 -177.9304 179.6361 -0.5337 -179.3035 58.7817 -58.0118 58.1782 -63.7366 179.4699 -60.7136 177.3716 60.5781 0.0588 -179.8486 -178.9725 1.1201 56.4326 -63.0624 177.2173 -124.6311 115.8738 -3.8465 -0.3662 179.5423 119.1132 -60.9784 -120.1267 59.7818 -179.6495 0.5325 59.0211 -120.7969 -58.0478 122.1342 179.759 57.9569 -58.2221 -58.1646 180.0333 63.8543 59.0266 -62.7755 -178.9545 179.7288 -0.1074 -0.1643 179.9994 59.9281 -179.913 -59.8357 -178.4413 -58.2824 61.7949 -62.0898 58.0691 178.1464 -179.9324 -60.1674 60.3198 61.0429 -179.192 -58.7049 -61.0222 58.7428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:14,16,12,11,15,8,5,7,6,9,10,13,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5;s6s7;s1s4s7;s8;s6;s2s3s9;s11;s2;s15;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.249321 0.000000 5.970467 2.257657 0.000000 2.330896 4.563191 4.381234 0.000000 2.930398 6.018327 5.584869 1.479442 0.000000 3.494379 3.650206 3.021489 1.417470 2.577165 0.000000 2.482601 2.767924 3.753084 2.370076 3.802460 2.366425 0.000000 3.705827 6.651983 6.109215 2.492059 1.536489 3.318310 4.574044 0.000000 3.569432 2.327476 2.401526 2.279295 3.705279 1.376091 1.505427 4.419309 0.000000 1.203724 4.233852 4.777114 1.447076 2.580357 2.353408 1.519551 3.444279 2.380422 0.000000 4.843336 8.152190 7.474918 3.844389 2.528257 4.694557 6.036651 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10.243982 9.870931 6.233022 6.398277 4.891171 10.067076 11.471670 10.437403 1.787061 0.000000 8.420255 3.394653 4.864298 7.987689 9.447403 7.056958 5.998810 10.111896 5.746937 7.527810 11.638015 7.747416 4.590911 12.463577 2.166772 1.105408 9.776273 9.938307 5.745469 5.733288 9.786876 9.965854 12.056559 11.911588 8.496716 8.396285 7.118913 12.249342 13.534616 12.393348 2.549068 2.548537 0.000000 7.088720 2.677056 4.671558 6.951943 8.409426 6.225382 4.807393 8.950087 4.865957 6.309678 10.492908 7.155345 4.021021 11.240888 2.179885 1.103649 8.907291 8.845824 4.660033 4.304052 8.693910 8.654812 10.866483 10.900950 7.804028 7.910338 6.720487 11.086172 12.326883 11.054679 3.115121 2.550621 1.790861 0.000000 7.105586 2.677388 4.646742 6.948651 8.415557 6.214471 4.814916 9.238877 4.858939 6.318487 10.741923 7.130783 4.006614 11.694413 2.179070 1.103583 8.793202 8.751974 4.319628 4.667990 9.093463 9.065140 11.023199 11.046972 7.972215 7.672338 6.704858 11.628138 12.739638 11.607200 2.549840 3.114357 1.791000 1.789487 0.000000 1.1216810 0.2077628 0.1874336 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= 189 189 191 191 191 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 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= 7871 LenP2D= 25339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.24D-03 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= 190 190 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.732516413641 -747.862701175512 -0.130184761871 -747.951059667533 -0.088358492021 -747.405112936172 0.545946731361 -748.117100190442 -0.711987254269 -748.153786457725 -0.036686267283 -748.157199157586 -0.003412699861 -748.157620333609 -0.000421176023 -748.157637253754 -0.000016920145 -748.157639809661 -0.000002555908 -748.157792783372 -0.000152973711 -748.157792875149 -0.000000091778 -748.157793016430 -0.000000141280 -748.157793147818 -0.000000131388 -748.157793158307 -0.000000010489 -748.157793158777 -0.000000000470 -748.157793158877 -0.000000000100 -748.157793158876 0.000000000002 -748.157793159 18 7.451649473438e+02 -3.967149021680e+03 1.363176877397e+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= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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. -3.27511233e-01 -5.91075819e-01 -4.97223959e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037819408 0.069441804 0.005325821 0.002468659 0.022486488 -0.000937626 0.007183291 -0.071736898 -0.000166805 0.003957893 -0.002280217 0.001352998 0.007129266 0.007025763 0.003824167 -0.001663841 0.013918239 0.000039009 0.007201072 0.002046073 -0.001525424 -0.001321381 0.002383308 -0.000587012 0.002995576 0.003231163 -0.000989563 0.023296472 -0.067762662 -0.001026252 -0.001283233 0.000762231 0.001679263 0.005380020 -0.023055513 -0.001082160 -0.015060994 0.042215131 0.002264738 -0.006220746 -0.000799439 -0.001750690 -0.001370176 0.002179202 0.000216543 0.006957591 0.003598869 -0.001456652 0.001110485 0.001675495 -0.003057096 0.004210687 -0.005324566 -0.004293907 -0.003360559 0.000420357 -0.001471999 -0.002363130 0.000519352 0.002581497 -0.000284507 -0.001818404 0.001307161 -0.000311518 0.000608207 0.002451570 0.000905831 0.000531807 -0.000106356 0.000857129 -0.001123904 0.000538205 -0.004115156 0.000854668 -0.001013472 -0.003088143 0.000759665 0.003688463 -0.004363986 0.007573625 0.001359578 0.003229385 -0.005443942 -0.002295900 -0.006112818 -0.001231409 0.000544044 0.001095574 0.005092514 -0.003231156 0.003414761 -0.002328211 -0.001659377 0.003829707 -0.002306933 0.000208738 0.005575327 -0.002237456 -0.001132298 -0.001844459 0.000018892 -0.003794295 -0.000214671 0.000106703 0.004196244 0.071736898 0.014045909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -748.169841859871 -748.169916642765 -0.000074782894 -748.170037755865 -0.000121113100 -748.170034298271 0.000003457594 -748.170038466069 -0.000004167798 -748.170038484621 -0.000000018553 -748.170038522865 -0.000000038244 -748.170038532827 -0.000000009963 -748.170038533044 -0.000000000217 -748.170038533159 -0.000000000114 -748.170038533146 0.000000000013 -748.170038533 11 7.445195322108e+02 -3.941397654218e+03 1.350668845492e+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= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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. (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 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 -18.793268 -18.749716 -18.745090 -14.055042 -10.019186 -10.009336 -9.973313 -9.949838 -9.945801 -9.918628 -9.917776 -9.907299 -9.904183 -9.902184 -9.892351 -9.888172 -0.990566 -0.963934 -0.913315 -0.894612 -0.762828 -0.721057 -0.705469 -0.697410 -0.661865 -0.626012 -0.601623 -0.577243 -0.554495 -0.531918 -0.516497 -0.480794 -0.444949 -0.442047 -0.437895 -0.425664 -0.420557 -0.401111 -0.394648 -0.391522 -0.385509 -0.374035 -0.369105 -0.364257 -0.357099 -0.353312 -0.350145 -0.345491 -0.335658 -0.331900 -0.318917 -0.315454 -0.308322 -0.300398 -0.294368 -0.290238 -0.278378 -0.244812 -0.225608 -0.210033 -0.195202 -0.080060 -0.029317 0.041537 0.059878 0.067966 0.075447 0.090473 0.092706 0.094426 0.103483 0.108472 0.116761 0.125767 0.128183 0.137798 0.145151 0.154006 0.157069 0.158992 0.160224 0.165166 0.166202 0.170691 0.174331 0.183448 0.185901 0.192590 0.196319 0.200918 0.202324 0.208043 0.217319 0.223750 0.231915 0.237883 0.244822 0.260934 0.265599 0.269211 0.271069 0.273538 0.274546 0.281802 0.293626 0.302764 0.309650 0.315490 0.321504 0.329932 0.334125 0.354718 0.360731 0.369696 0.376995 0.384056 0.396555 0.402767 0.412627 0.420835 0.437164 0.439564 0.449318 0.459645 0.468006 0.482441 0.509412 0.511719 0.518187 0.527406 0.534763 0.545239 0.575390 0.603681 0.659437 0.683224 0.702664 0.729615 0.734256 0.747183 0.792459 0.811767 0.828477 0.843606 0.850650 0.859630 0.872489 0.875538 0.900666 0.907182 0.930982 0.944361 0.960908 0.980393 0.992771 1.016953 1.021997 1.036859 1.060292 1.067569 1.074138 1.082565 1.083134 1.093070 1.105880 1.119412 1.124042 1.140639 1.170844 1.176760 1.201363 1.240030 1.248965 1.263368 1.287394 1.330304 1.372161 1.436246 1.525289 1.674752 1.692948 1.760139 22.332906 22.444990 22.490257 22.497950 22.565521 22.584080 22.623122 22.627145 22.633963 22.645179 22.658389 22.750499 31.497834 41.523616 41.550101 41.567616 29.115896 29.117277 29.117391 22.044531 15.956377 15.956883 15.956329 15.959760 15.958090 15.953016 15.954524 15.954924 15.957827 15.958945 15.956628 15.957673 2.466376 2.402055 2.792340 2.111004 1.521542 1.462039 1.522642 1.519851 1.521221 1.619662 1.505986 1.645941 1.572654 1.271867 1.538688 1.576987 1.638105 1.200314 1.051833 1.096162 1.256773 1.445027 1.076245 2.089985 0.999513 1.478207 1.188899 1.368278 1.712495 1.398796 1.300663 1.460153 1.451832 1.413097 1.158684 1.237335 1.511272 1.211397 2.097786 1.047350 1.547232 2.260002 2.394850 2.426455 1.814100 1.933640 2.140201 2.017137 2.080126 1.200796 1.130243 1.377988 1.175677 1.193164 1.115760 1.136910 1.429319 1.040869 1.319369 1.295829 1.182069 1.169345 1.539385 1.219173 1.256364 1.433403 1.100321 1.263592 1.040186 1.278995 1.570839 1.210423 1.306773 1.373652 1.760751 1.607278 1.720910 1.210953 1.313522 1.528067 1.434428 1.501169 0.994293 1.235143 1.857269 1.538002 1.715045 1.616676 1.643993 1.951834 1.750948 1.502523 2.197638 1.422955 2.036947 1.871138 1.472346 2.001080 1.795422 1.966696 2.223392 1.563616 2.002508 2.139373 2.282783 2.360068 1.690008 2.434625 2.125827 2.242782 2.925612 1.672250 1.794887 2.875942 1.911417 2.218471 3.031546 1.905203 2.140084 2.327524 2.450640 2.527687 2.534626 2.493927 2.643751 2.582789 2.768799 2.815831 2.758260 2.915401 2.895574 2.850425 3.038616 2.750999 3.085131 2.963456 2.955833 2.850042 2.879248 2.590963 2.676735 2.973550 2.708768 2.543039 2.600413 2.673287 2.683033 2.711288 2.721692 2.852421 2.614228 2.633783 2.824311 2.622808 2.738195 2.785036 2.766625 3.100474 2.978691 2.772608 3.410006 2.825154 3.429085 5.084142 5.138874 5.381487 57.409505 57.405090 57.414049 57.404799 57.404464 57.403710 57.386956 57.391412 57.388982 57.390790 57.373374 57.393235 80.074202 105.849238 105.843812 105.840952 7.445195322108D+02 PT1788S 2018-01-22T12:30:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.174601 -0.273407 -0.261063 -0.233786 -0.380054 0.343819 -0.596265 -0.353427 -0.003324 0.140563 -0.340621 -0.805945 0.159088 -0.705627 -0.216747 -0.685317 0.212354 0.243340 0.272215 0.270144 0.199092 0.226552 0.204355 0.195054 0.236169 0.239745 0.311138 0.214140 0.222605 0.219707 0.224794 0.224590 0.210995 0.229750 0.229973 0.00000 -10.00934 -9.97331 -9.94984 -9.94580 -9.91863 -9.91778 -9.90730 -9.90418 -9.90218 -9.89235 -9.88817 -0.99057 -0.96393 -0.91332 -0.89461 -0.76283 -0.72106 -0.70547 -0.69741 -0.66186 -0.62601 -0.60162 -0.57724 -0.55450 -0.53192 -0.51650 -0.48079 -0.44495 -0.44205 -0.43790 -0.42566 -0.42056 -0.40111 -0.39465 -0.39152 -0.38551 -0.37404 -0.36910 -0.36426 -0.35710 -0.35331 -0.35015 -0.34549 -0.33566 -0.33190 -0.31892 -0.31545 -0.30832 -0.30040 -0.29437 -0.29024 -0.27838 -0.24481 -0.22561 -0.21003 -0.19520 -0.08006 -0.02932 0.04154 0.05988 0.06797 0.07545 0.09047 0.09271 0.09443 0.10348 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13252 0.85917 0.97590 0.85081 1.22529 1.11851 1.03279 0.36954 0.28370 0.37454 1.13241 0.85927 0.94990 0.90760 0.98638 1.17330 1.25034 0.18098 0.38159 0.46305 1.13251 0.85919 0.97143 0.86379 1.28131 1.04185 1.05653 0.44641 0.22787 0.40383 1.15924 0.83096 0.82819 0.72023 0.97514 0.97541 1.12495 0.11457 0.05779 0.41906 1.17430 0.81423 0.73280 0.65595 0.75578 0.97153 0.91495 0.03931 0.18182 0.13612 1.17449 0.81394 0.77035 0.32311 0.87213 0.89036 0.76352 0.00248 -0.11449 0.18819 1.17419 0.81414 0.72282 0.68329 0.87551 0.89087 0.94369 0.11708 0.10693 0.26160 1.17431 0.81424 0.72744 0.60669 0.86368 0.92699 0.86556 0.06255 0.20182 0.10718 1.17422 0.81400 0.73714 0.45673 0.89462 0.87720 0.86657 0.00894 -0.09710 0.23240 1.17458 0.81404 0.79143 0.26275 0.90356 0.83359 0.73269 0.09482 0.08300 0.16494 1.17430 0.81431 0.72388 0.61035 0.85335 0.91853 0.88093 0.06933 0.17983 0.11168 1.17414 0.81431 0.72187 0.72359 0.96454 0.86619 0.92380 0.25141 0.14952 0.19634 1.17459 0.81381 0.79637 0.26156 0.86516 0.83913 0.75270 0.09353 0.07900 0.17448 1.17426 0.81437 0.72473 0.68753 0.90502 0.91887 0.87732 0.20153 0.23199 0.15820 1.17443 0.81422 0.75014 0.59286 0.70023 0.90822 0.96732 0.02435 0.09001 0.19138 1.17422 0.81436 0.72606 0.68165 0.89972 0.88718 0.93220 0.17553 0.15532 0.22917 0.51428 0.27299 0.50823 0.24526 0.50135 0.22417 0.50156 0.22490 0.51377 0.29285 0.51177 0.25915 0.51321 0.28281 0.51391 0.29389 0.50650 0.25848 0.50490 0.25781 0.49928 0.18932 0.51075 0.27853 0.51103 0.26937 0.51045 0.27200 0.51300 0.26127 0.51332 0.26229 0.50759 0.28233 0.50893 0.26283 0.50891 0.26269 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.222770 -0.284811 -0.284731 -0.205534 -0.376790 0.315927 -0.590131 -0.350450 0.035278 0.144606 -0.336490 -0.785703 0.149673 -0.693818 -0.213174 -0.675414 0.212730 0.246511 0.274481 0.273538 0.193373 0.229082 0.203987 0.192204 0.235022 0.237284 0.311399 0.210716 0.219606 0.217558 0.225726 0.224390 0.210083 0.228244 0.228396 0.00000 -2.77240664e-01 -6.66626698e-01 -1.64282255e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7047 -1.6944 -0.0418 1.8356 -80.9564 -110.1736 -94.3883 12.4398 -2.6141 -2.2488 14.2163 -15.0008 0.7845 12.4398 -2.6141 -2.2488 72.6790 -16.8527 8.7768 7.3538 4.0718 -6.2356 10.5835 2.3544 -0.9960 5.9596 -5830.9799 -1125.7670 -377.0623 -43.9535 -78.9527 60.1649 -27.4195 -15.4605 -14.3882 -1306.5674 -1125.1916 -215.8989 -0.6060 7.0076 -14.4496 0 -748.1700385 6.351E-9 2.952E-5 10.5695068,-11.1527553,0.5832485,9.2486891,-1.9435016,-1.6719503 C01 [X(C12H19N1O3)] -0.2772407 -0.6666267 -0.0164282 @ -0.000033032 0.000013939 0.000014862 0.000004669 0.000030721 0.000004147 0.000039822 -0.000102841 0.000022410 -0.000023949 -0.000155328 0.000006193 0.000044858 0.000035749 -0.000030930 -0.000052620 0.000095788 0.000033465 0.000028226 -0.000058956 0.000040120 0.000004669 0.000004603 0.000001076 0.000013075 0.000006364 -0.000010070 0.000046796 0.000064147 -0.000059719 -0.000000334 -0.000003026 -0.000002361 0.000016391 -0.000049103 -0.000012293 -0.000050976 0.000089556 -0.000036189 -0.000007984 0.000006334 -0.000006153 0.000010768 -0.000004265 0.000014094 0.000000411 0.000024617 0.000006442 -0.000005891 0.000000774 -0.000004147 -0.000014658 0.000000484 0.000011534 0.000001777 0.000008951 -0.000003377 -0.000014887 0.000008764 -0.000002187 0.000003784 -0.000006637 -0.000000836 0.000000886 -0.000001010 -0.000001640 -0.000003799 0.000001094 -0.000001034 -0.000000175 -0.000000750 -0.000005574 -0.000013497 0.000005135 0.000007329 -0.000006428 0.000011433 0.000008072 -0.000006152 0.000015241 0.000003265 0.000002721 -0.000003165 -0.000007348 0.000002430 -0.000001866 -0.000003806 0.000006291 -0.000001131 -0.000003127 0.000001826 -0.000005541 0.000002571 0.000005344 -0.000003957 0.000001515 -0.000000945 -0.000014438 0.000005596 0.000000162 -0.000006119 0.000004171 0.000000421 -0.000005558 0.000003930 206.1332999999999 AuxInfo=1/0/N:14,16,12,11,15,8,5,7,6,9,10,13,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5;s6s7;s1s4s7;s8;s6;s2s3s9;s11;s2;s15;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245369 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:14,16,12,11,15,8,5,7,6,9,10,13,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5;s6s7;s1s4s7;s8;s6;s2s3s9;s11;s2;s15;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22702.inp" -scrdir="/scratch/" chk=000245369-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 000245369 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000037 0.087777 0.026131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.669786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.0392615816 198 460 198 61 61 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 0 206.1332999999999 AuxInfo=1/0/N:14,16,12,11,15,8,5,7,6,9,10,13,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5;s6s7;s1s4s7;s8;s6;s2s3s9;s11;s2;s15;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339536 0.000000 6.080858 2.340836 0.000000 2.369154 4.601675 4.416195 0.000000 2.914434 6.055479 5.618965 1.472880 0.000000 3.541735 3.687716 3.050334 1.416314 2.584540 0.000000 2.524972 2.816533 3.828395 2.361796 3.781159 2.365328 0.000000 3.598488 6.772097 6.279982 2.520209 1.547169 3.433476 4.580619 0.000000 3.635941 2.353537 2.447036 2.292019 3.718336 1.386130 1.516776 4.518962 0.000000 1.257936 4.289676 4.834853 1.420791 2.529381 2.340672 1.530704 3.379513 2.397900 0.000000 4.725485 8.282109 7.658221 3.881730 2.561124 4.813945 6.045268 1.545330 5.990345 4.734428 0.000000 4.879503 4.564418 3.095059 2.538819 3.075940 1.500269 3.840313 3.737647 2.608418 3.757513 4.864430 0.000000 5.023430 1.411513 1.265181 3.703013 5.071180 2.533138 2.637990 5.795386 1.457219 3.816702 7.258317 3.191153 0.000000 5.779291 9.196514 8.561109 5.087870 3.942605 5.912750 7.065898 2.568437 7.013810 5.838093 1.543570 5.903237 8.204570 0.000000 6.825812 1.490852 2.735255 6.015815 7.444489 4.968333 4.305447 8.122832 3.728377 5.778713 9.626184 5.583862 2.455084 10.491121 0.000000 7.318180 2.421842 4.229824 6.962610 8.430338 6.109332 4.913500 9.111479 4.763355 6.444083 10.639232 6.922385 3.731819 11.489324 1.525743 0.000000 3.882382 6.399509 5.607112 2.109853 1.105253 2.764076 4.432270 2.193856 4.062432 3.369612 2.803056 2.748706 5.269126 4.245836 7.702293 8.807041 0.000000 2.547364 6.587056 6.422645 2.079519 1.105453 3.389421 4.059482 2.177486 4.332063 2.615797 2.803554 4.053518 5.748903 4.235317 8.027468 8.885742 1.790610 0.000000 2.889121 2.859335 4.214470 3.118352 4.475629 3.132775 1.104986 5.464191 2.198284 2.176445 6.856509 4.545311 3.005824 7.970419 4.261024 4.658550 5.047489 4.569305 0.000000 2.886547 2.843720 4.211452 3.128753 4.467730 3.140638 1.104754 4.970281 2.200045 2.178354 6.468155 4.561352 3.000815 7.301080 4.242065 4.649316 5.237456 4.756391 1.766959 0.000000 4.282606 6.511547 5.761844 2.778002 2.188187 3.240487 4.704551 1.108484 4.346471 3.793003 2.182944 3.260144 5.443385 2.800379 7.757151 8.844282 2.558106 3.095833 5.686506 5.027018 0.000000 3.131088 6.710148 6.565845 2.753812 2.172366 3.789740 4.367757 1.106828 4.608376 3.150351 2.183239 4.411929 5.919292 2.808375 8.094780 8.939666 3.095779 2.500130 5.270485 4.550202 1.780732 0.000000 4.525164 8.691929 8.271003 4.154020 2.781974 5.292441 6.238065 2.178167 6.398501 4.794407 1.108749 5.528736 7.755957 2.180526 10.097131 11.020505 3.115972 2.567210 6.931142 6.691864 3.095095 2.529190 0.000000 5.383268 8.541241 7.650718 4.167968 2.789175 4.914022 6.477968 2.182740 6.213111 5.237139 1.109636 4.662109 7.400815 2.181218 9.830918 10.945441 2.573843 3.141169 7.250135 7.026681 2.540509 3.098195 1.776730 0.000000 5.151756 5.331047 3.858785 2.842849 2.997014 2.163817 4.440643 3.204622 3.346347 4.144998 4.219710 1.105862 3.985996 5.076197 6.343176 7.677436 2.688082 4.082659 5.289556 5.014876 2.494063 3.960402 5.042826 3.999410 0.000000 5.179920 5.251242 3.773875 2.881184 3.118998 2.159913 4.408369 4.034841 3.298739 4.157744 4.924157 1.106990 3.909013 6.118954 6.253731 7.580366 2.452391 3.961954 4.942204 5.279846 3.746536 4.852348 5.482751 4.530015 1.782548 0.000000 5.671837 4.183352 2.284183 3.433274 4.150524 2.132030 4.191598 4.741976 2.739948 4.468914 5.895117 1.100055 2.773824 6.835577 4.961436 6.398885 3.840268 5.112646 4.831060 4.824597 4.144905 5.344590 6.604063 5.678841 1.799237 1.792735 0.000000 6.268465 9.054178 8.233288 5.263694 4.272599 5.847488 7.193486 2.836426 6.950664 6.130714 2.199153 5.653367 8.006526 1.106256 10.258091 11.326792 4.477471 4.805451 8.170344 7.386953 2.615423 3.175135 3.108009 2.548729 4.698961 5.968775 6.476071 0.000000 6.648646 10.243978 9.546932 6.018534 4.756907 6.870925 8.071997 3.531952 8.022315 6.785611 2.201241 6.774260 9.223919 1.105161 11.543644 12.557408 4.928132 4.924099 8.936121 8.348475 3.816899 3.822418 2.526666 2.525794 5.941954 6.870866 7.720936 1.786685 0.000000 5.545455 9.199027 8.817050 5.252931 4.267196 6.171282 6.978391 2.833480 7.118982 5.755844 2.197171 6.390893 8.339126 1.105892 10.516811 11.401888 4.809892 4.448178 7.888021 7.069613 3.161133 2.621733 2.544118 3.107250 5.618939 6.723742 7.305777 1.785921 1.786475 0.000000 7.295847 2.119897 2.650230 6.295055 7.678961 5.155992 4.796941 8.488174 4.041602 6.201558 9.940293 5.583816 2.696754 10.896026 1.105362 2.200270 7.791686 8.266330 4.650261 4.956305 8.122586 8.586320 10.409869 10.031907 6.442533 6.102469 4.870381 10.660356 11.913589 11.020166 0.000000 7.279622 2.118971 2.692393 6.298577 7.672150 5.168818 4.789426 8.173232 4.049745 6.192656 9.670932 5.614616 2.717425 10.408350 1.105480 2.199972 7.919853 8.365494 4.967752 4.615743 7.673062 8.152519 10.243982 9.870931 6.233021 6.398277 4.891171 10.067076 11.471670 10.437402 1.787061 0.000000 8.420254 3.394653 4.864298 7.987689 9.447403 7.056957 5.998810 10.111896 5.746937 7.527810 11.638015 7.747415 4.590911 12.463576 2.166772 1.105408 9.776273 9.938307 5.745468 5.733288 9.786876 9.965854 12.056560 11.911588 8.496716 8.396286 7.118913 12.249341 13.534615 12.393348 2.549068 2.548537 0.000000 7.088719 2.677056 4.671559 6.951943 8.409426 6.225381 4.807393 8.950086 4.865957 6.309678 10.492907 7.155344 4.021022 11.240887 2.179885 1.103649 8.907291 8.845823 4.660033 4.304051 8.693910 8.654811 10.866483 10.900951 7.804027 7.910339 6.720487 11.086171 12.326883 11.054679 3.115122 2.550622 1.790861 0.000000 7.105586 2.677388 4.646741 6.948651 8.415557 6.214471 4.814916 9.238876 4.858939 6.318487 10.741923 7.130782 4.006614 11.694413 2.179070 1.103583 8.793201 8.751974 4.319627 4.667990 9.093463 9.065139 11.023199 11.046972 7.972215 7.672338 6.704857 11.628138 12.739637 11.607200 2.549840 3.114357 1.791000 1.789488 0.000000 C12H19NO3 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 0 206.1332999999999 AuxInfo=1/0/N:14,16,12,11,15,8,5,7,6,9,10,13,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s5;s6s7;s1s4s7;s8;s6;s2s3s9;s11;s2;s15;s5;s5;s7;s7;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1216810 0.2077628 0.1874336 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= 7871 LenP2D= 25339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.24D-03 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= 188 190 190 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.744225351157 -747.860969361528 -0.116744010371 -747.925211353690 -0.064241992163 -747.402047423420 0.523163930270 -748.139140839155 -0.737093415735 -748.161666633549 -0.022525794394 -748.169058202259 -0.007391568710 -748.169904674232 -0.000846471973 -748.169924774594 -0.000020100362 -748.169928706857 -0.000003932262 -748.170043836552 -0.000115129695 -748.170043793140 0.000000043412 -748.170044089264 -0.000000296124 -748.170044185302 -0.000000096038 -748.170044202186 -0.000000016884 -748.170044202897 -0.000000000711 -748.170044203003 -0.000000000106 -748.170044203056 -0.000000000053 -748.170044203 18 7.445195287276e+02 -3.941397675840e+03 1.350668841328e+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= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025047. 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= 8.36D-15 1.00D-09 XBig12= 4.07D+02 1.65D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 1.66D+02 3.22D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 3.47D-01 5.45D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 1.95D-04 1.30D-03. 56 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 2.18D-08 1.17D-05. 6 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 1.77D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 4.21D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.369 3.897 145.285 -10.639 3.201 101.782 342.922 29.382 288.709 -29.955 7.778 164.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949.900S 2018-01-22T12:39:01.000+01:00 -18.79327 -18.74972 -18.74509 -14.05505 -10.01919 -10.00934 -9.97331 -9.94984 -9.94580 -9.91863 -9.91777 -9.90730 -9.90418 -9.90218 -9.89235 -9.88817 -0.99057 -0.96394 -0.91332 -0.89461 -0.76283 -0.72106 -0.70547 -0.69741 -0.66187 -0.62601 -0.60162 -0.57724 -0.55450 -0.53192 -0.51650 -0.48079 -0.44495 -0.44205 -0.43789 -0.42566 -0.42056 -0.40111 -0.39465 -0.39152 -0.38551 -0.37404 -0.36911 -0.36426 -0.35710 -0.35331 -0.35015 -0.34549 -0.33566 -0.33190 -0.31892 -0.31545 -0.30832 -0.30040 -0.29437 -0.29024 -0.27838 -0.24481 -0.22561 -0.21003 -0.19520 -0.08006 -0.02931 0.04154 0.05988 0.06796 0.07544 0.09047 0.09271 0.09443 0.10348 0.10847 0.11676 0.12577 0.12818 0.13780 0.14515 0.15400 0.15707 0.15899 0.16022 0.16516 0.16620 0.17069 0.17433 0.18345 0.18590 0.19259 0.19632 0.20092 0.20232 0.20804 0.21732 0.22375 0.23191 0.23788 0.24482 0.26093 0.26561 0.26921 0.27107 0.27354 0.27455 0.28180 0.29363 0.30277 0.30966 0.31551 0.32150 0.32993 0.33412 0.35472 0.36072 0.36969 0.37702 0.38407 0.39655 0.40277 0.41264 0.42083 0.43716 0.43955 0.44932 0.45965 0.46801 0.48245 0.50941 0.51172 0.51817 0.52741 0.53475 0.54522 0.57538 0.60368 0.65944 0.68322 0.70267 0.72962 0.73425 0.74718 0.79246 0.81177 0.82848 0.84361 0.85064 0.85963 0.87249 0.87554 0.90067 0.90718 0.93098 0.94437 0.96092 0.98040 0.99278 1.01696 1.02200 1.03686 1.06030 1.06757 1.07414 1.08256 1.08314 1.09308 1.10588 1.11942 1.12405 1.14064 1.17085 1.17676 1.20136 1.24003 1.24896 1.26339 1.28739 1.33030 1.37216 1.43626 1.52529 1.67475 1.69294 1.76014 22.33290 22.44499 22.49026 22.49795 22.56552 22.58408 22.62312 22.62715 22.63396 22.64518 22.65839 22.75050 31.49783 41.52361 41.55010 41.56761 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.222770 -0.284813 -0.284732 -0.205531 -0.376797 0.315863 -0.590072 -0.350484 0.035238 0.144638 -0.336480 -0.785691 0.149716 -0.693829 -0.213133 -0.675412 0.212733 0.246516 0.274457 0.273502 0.193386 0.229088 0.203983 0.192204 0.235026 0.237293 0.311407 0.210717 0.219609 0.217563 0.225719 0.224378 0.210079 0.228238 0.228391 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 O O O N C C C C C C C C C C C C -0.222770 -0.284813 -0.284732 -0.205531 0.082451 0.315863 -0.042112 0.071989 0.035238 0.144638 0.059707 -0.001965 0.149716 -0.045940 0.236964 -0.008703 0.00000 2.83981757e-01 -6.63992980e-01 -4.52766591e-03 2.21369281e+02 3.89727014e+00 1.45285343e+02 -1.06393859e+01 3.20109348e+00 1.01782366e+02 -16.7052 -5.5765 -0.0005 -0.0003 0.0005 5.0027 24.4739 26.7720 49.2898 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 23.4024 26.6572 49.1531 56.3735 78.5483 91.3495 95.9538 106.3943 133.2909 154.8175 164.2898 209.0656 223.6019 231.3732 248.7389 269.4794 275.1521 296.6195 301.2443 355.9455 402.2930 417.4309 434.5957 508.4065 566.4022 606.2286 621.8019 701.9949 710.0811 730.8318 734.7955 779.3299 798.7089 802.7823 853.4792 900.1431 916.7505 933.1978 985.9935 1012.2167 1016.9067 1037.5392 1049.4758 1073.3988 1087.2936 1111.4259 1113.5478 1118.4977 1133.4387 1136.3901 1160.7596 1206.7901 1211.6438 1248.0402 1254.2212 1268.3156 1290.0130 1312.5193 1328.2270 1342.8321 1356.3267 1367.5104 1388.2069 1393.8413 1399.5164 1401.2293 1415.1034 1447.8884 1463.7885 1467.8917 1468.7125 1474.3843 1476.0652 1476.6418 1485.6195 1487.8475 1489.4694 1596.7082 1628.4305 1656.3987 2965.3154 2975.3474 2978.6490 2980.1659 2994.2117 3005.9481 3007.7883 3011.1109 3019.4175 3040.9429 3054.6792 3062.7230 3067.4035 3070.2427 3075.6976 3077.0074 3090.6910 3104.5909 3116.0448 3.7036 3.5995 2.6425 1.6308 4.2254 3.8213 3.5413 2.4597 3.4459 2.0222 1.2055 3.2449 1.1915 3.1593 1.3129 2.9905 3.4162 2.4663 4.4358 4.7567 4.0076 4.5545 4.2681 2.6109 4.5773 3.8255 4.4375 7.0211 5.2850 5.3938 1.1056 1.3211 1.0999 3.3319 2.6969 1.7397 1.4591 2.4603 2.3717 3.0561 2.1475 3.1856 1.5478 2.5626 4.9149 2.2206 2.3388 1.1722 3.6359 1.4773 2.3222 2.1641 1.6820 1.1340 1.7442 1.3094 1.0870 1.5212 2.2753 1.4440 1.5943 1.7531 1.2705 1.8452 1.3825 1.4517 1.1131 1.0818 1.0405 1.1487 1.0690 1.0576 1.0431 1.0659 1.0606 1.0716 1.0768 11.0229 7.1435 11.4695 1.0591 1.0374 1.0394 1.0594 1.0358 1.0580 1.0702 1.0863 1.0621 1.1020 1.0963 1.1064 1.0990 1.1022 1.1014 1.1021 1.0985 1.1023 1.0983 0.0012 0.0015 0.0038 0.0031 0.0154 0.0188 0.0192 0.0164 0.0361 0.0286 0.0192 0.0836 0.0351 0.0996 0.0479 0.1280 0.1524 0.1278 0.2372 0.3551 0.3821 0.4676 0.4750 0.3976 0.8652 0.8284 1.0109 2.0386 1.5700 1.6974 0.3517 0.4727 0.4134 1.2652 1.1574 0.8305 0.7225 1.2624 1.3585 1.8449 1.3084 2.0205 1.0044 1.7396 3.4234 1.6162 1.7087 0.8640 2.7520 1.1240 1.8435 1.8569 1.4549 1.0407 1.6165 1.2410 1.0658 1.5440 2.3651 1.5341 1.7280 1.9316 1.4426 2.1122 1.5954 1.6794 1.3133 1.3362 1.3136 1.4583 1.3586 1.3545 1.3390 1.3694 1.3792 1.3977 1.4075 16.5576 11.1609 18.5406 5.4868 5.4111 5.4331 5.5434 5.4714 5.6327 5.7042 5.8032 5.7050 6.0040 6.0271 6.1147 6.0926 6.1212 6.1387 6.1481 6.1826 6.2595 6.2832 0.1503 0.6389 0.1605 0.0913 3.6935 0.6991 0.3779 0.2392 1.5385 9.7754 0.3888 3.2882 0.1414 6.4352 3.6752 1.9232 2.5506 4.6071 0.3941 12.3581 1.4701 3.8415 4.8565 1.3392 20.7583 2.2932 1.3547 14.9483 23.6623 5.2545 14.6843 1.1174 3.2381 14.4281 1.0821 4.9264 47.1733 2.0132 100.6125 23.2399 12.2188 293.0084 3.8982 1.1116 44.1770 6.0583 18.1292 1.3498 125.0335 6.4589 26.0661 255.2374 119.6319 0.0087 52.8024 7.1392 1.7239 38.2275 43.5838 8.1740 46.2069 11.2840 15.7128 64.7550 65.0389 92.3418 24.6901 44.0342 12.0868 0.0360 0.3732 6.4307 12.5200 2.2334 7.4449 11.6625 33.3882 279.9661 295.7458 316.5305 26.9360 29.9180 27.6741 27.3493 24.8376 25.8726 30.0008 19.7928 2.6712 10.9094 13.8510 10.5508 1.4200 18.0380 54.7875 64.0278 34.2787 46.5648 0.8561 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.10 0.12 -0.01 0.02 0.00 -0.08 0.01 -0.08 0.00 -0.09 0.03 -0.01 -0.11 0.00 -0.03 -0.06 0.00 0.03 -0.05 0.07 0.03 0.02 0.00 -0.02 -0.04 0.01 0.03 -0.08 0.08 0.03 0.05 -0.04 -0.07 -0.06 -0.05 -0.04 0.00 -0.03 0.10 0.29 -0.04 -0.04 0.06 -0.05 0.00 0.09 -0.01 -0.04 -0.17 0.07 -0.02 -0.15 -0.09 0.04 0.00 0.10 0.04 -0.08 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