Gaussian 09 GINC-KIMIK2024 CBGUSER 000052932 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.1863999999998 0 1 AuxInfo=1/0/N:14,15,17,18,13,10,11,12,9,8,16,7,6,2,3,4,5,1/E:(1,2)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SO1O1OOO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s8;s8;s9;s4s11;s10s12;s7;s7;s5s6s9;s4;s5;s10;s11;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15318.inp" -scrdir="/scratch/" chk=000052932.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052932 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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 1 1 1 1 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 17 17 17 18 18 18 2 3 7 8 12 17 16 18 16 14 15 9 10 11 16 13 19 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4513 1.4513 1.7245 1.7711 1.3608 1.4269 1.3672 1.4315 1.2367 1.4851 1.485 1.3843 1.3853 1.3949 1.457 1.3948 1.0857 1.3949 1.0876 1.3948 1.0847 1.0934 1.0948 1.0933 1.092 1.0921 1.0957 1.0954 1.0953 1.0949 1.094 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 12 16 1 1 14 1 1 9 8 8 11 8 8 13 9 9 12 4 4 11 10 10 12 7 7 7 22 22 23 7 7 7 25 25 26 5 5 6 4 4 4 28 28 29 5 5 5 31 31 32 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 7 8 7 8 8 17 18 14 15 15 9 10 10 11 16 16 13 19 19 12 20 20 11 13 13 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 9 9 28 29 30 29 30 30 31 32 33 32 33 33 119.4616 109.4339 107.2657 109.4551 107.2543 102.608 117.0836 116.7716 117.8318 117.7969 111.968 120.6621 117.893 121.4449 119.2876 122.2749 118.4375 119.2735 122.0408 118.6845 119.9992 120.3732 119.6276 120.0255 119.976 119.9985 119.9963 116.1636 123.84 110.6821 109.4126 111.05 107.1288 109.7118 108.754 111.2386 110.8946 108.8283 111.3719 106.3485 107.9681 124.18 111.4792 124.3408 111.554 111.5495 107.1654 112.2843 106.9632 106.969 110.4009 108.1434 109.9914 108.7705 110.6349 108.8383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 7 7 17 17 12 12 12 18 18 16 16 16 1 1 1 15 15 15 1 1 1 14 14 14 1 1 10 10 1 1 9 9 8 8 16 16 8 8 11 11 8 8 19 19 9 9 20 20 4 4 11 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 12 12 17 17 17 16 16 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 12 12 12 12 13 13 13 13 14 15 14 15 14 15 9 10 9 10 9 10 11 13 28 29 30 6 9 31 32 33 22 23 24 22 23 24 25 26 27 25 26 27 11 16 11 16 13 19 13 19 12 20 12 20 5 6 5 6 12 21 12 21 4 13 4 13 10 21 10 21 -173.6681 -34.5094 53.6624 -167.1788 -60.0006 79.1581 25.2501 -154.7896 154.7334 -25.3063 -89.9987 89.9617 -179.9875 0.0066 63.2064 -63.2594 179.9713 0.0014 -179.9456 -58.4039 -177.2951 63.9676 -41.0701 -158.8982 81.0432 177.5236 59.6956 -60.3631 41.5834 -82.9485 158.4288 -176.9957 58.4725 -60.1502 179.9616 0.0157 0.0027 -179.9432 -179.9549 -0.3499 0.0052 179.6102 -0.0037 -179.9877 179.9442 -0.0398 -90.1072 89.9458 89.9465 -90.0005 -0.012 179.8986 -179.6303 0.2803 179.991 -0.0031 -0.0248 179.9811 -179.9831 0.1135 0.011 -179.8924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 9169 LenP2D= 29429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.10D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00345 0.00502 0.00588 0.00841 0.01086 0.01335 0.01652 0.01829 0.02135 0.02142 0.02165 0.02171 0.02178 0.02206 0.02251 0.02255 0.02473 0.03429 0.05340 0.06895 0.06949 0.07647 0.07739 0.08827 0.10049 0.10147 0.10439 0.10731 0.10736 0.12144 0.14926 0.15355 0.15720 0.15887 0.15974 0.15993 0.16003 0.16008 0.16027 0.16043 0.16057 0.16091 0.16184 0.16378 0.17070 0.17336 0.18154 0.18561 0.19369 0.21651 0.22199 0.23116 0.23616 0.24841 0.25005 0.25335 0.25426 0.25612 0.26643 0.29591 0.32784 0.34167 0.34206 0.34212 0.34282 0.34295 0.34344 0.34364 0.34401 0.34446 0.34513 0.34644 0.34709 0.35112 0.35270 0.35406 0.35922 0.36937 0.39831 0.41158 0.42633 0.42959 0.46477 0.47246 0.47866 0.50198 0.51759 0.54113 0.56801 0.77619 0.91759 0.97371 RFO step: Lambda=-9.49031767D-08. 1 2 3 0.00125920 0.00000113 0.00000000 0.00000079 0.00000029 0.00000029 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.08030 3.07375 3.62697 3.67167 2.63498 2.77549 2.62295 2.80528 2.36903 2.79747 2.79824 2.68079 2.64904 2.66671 2.82383 2.66817 2.07017 2.67827 2.06482 2.67847 2.06621 2.08554 2.08964 2.10004 2.08767 2.08786 2.09117 2.09102 2.09142 2.07700 2.08302 2.07560 2.08435 2.09031 1.88568 1.89724 1.80663 1.78262 2.00555 2.05661 2.01544 1.92713 1.96052 2.01949 2.16935 1.98323 2.12129 2.06450 2.13368 2.08258 2.09455 2.07016 2.11768 2.10563 2.09575 2.08176 2.00746 2.17740 2.09833 2.08159 2.08120 2.12022 1.91783 1.86299 1.98550 1.87629 1.92154 1.89560 1.90002 1.98430 1.86250 1.89314 1.89009 1.93158 2.15350 1.95333 2.17561 1.93921 1.93998 1.83182 1.91835 1.91663 1.91615 1.91618 1.82622 1.92434 1.94233 1.91020 1.94328 -2.52384 -0.24114 1.52583 -2.47466 -0.40254 1.88016 0.69356 -2.30328 2.91906 -0.07777 -1.42144 1.86491 -3.12435 0.01721 1.06517 -1.07706 3.13573 -0.02981 -3.13151 -1.03041 -3.11642 1.07548 -0.86716 -2.89665 1.29614 -3.11841 1.13529 -0.95511 0.44059 -1.67180 2.47696 2.67542 0.56303 -1.57140 -2.96485 0.25210 0.02105 -3.04519 3.00620 -0.09306 0.00490 -3.09436 -0.02848 3.12441 3.04002 -0.09027 -2.63072 0.55136 0.58698 -2.51412 -0.02342 3.13782 3.07466 -0.04729 -3.13124 0.01038 -0.00086 3.14077 -3.12564 -0.00415 0.01591 3.13741 -0.00010 0.00001 0.00010 0.00006 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00006 0.00001 0.00000 -0.00004 0.00005 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 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00006 0.00085 0.00054 -0.00002 -0.00005 -0.00012 0.00017 0.00006 0.00036 0.00020 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00013 0.00025 0.00016 -0.00003 -0.00013 -0.00017 0.00000 0.00001 -0.00048 -0.00022 -0.00027 0.00004 -0.00012 0.00003 0.00002 -0.00026 0.00024 -0.00004 -0.00002 0.00005 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00013 -0.00017 0.00009 0.00008 0.00009 0.00003 -0.00010 0.00003 -0.00016 0.00005 0.00002 0.00015 0.00004 0.00014 -0.00018 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00007 -0.00009 0.00005 0.00009 -0.00001 0.00137 0.00040 0.00140 0.00043 0.00165 0.00068 0.00006 0.00044 -0.00008 0.00030 -0.00027 0.00012 -0.00016 -0.00024 0.00030 0.00029 0.00030 0.00020 0.00005 0.00143 0.00140 0.00149 -0.00169 -0.00163 -0.00160 -0.00070 -0.00064 -0.00062 -0.00077 -0.00078 -0.00088 -0.00190 -0.00191 -0.00201 0.00039 0.00034 -0.00003 -0.00008 -0.00031 -0.00021 0.00006 0.00016 -0.00008 -0.00009 -0.00005 -0.00006 -0.00095 -0.00111 -0.00099 -0.00115 0.00001 0.00011 -0.00008 0.00001 0.00008 0.00015 0.00009 0.00016 -0.00004 -0.00013 -0.00012 -0.00022 -0.00008 -0.00002 0.00054 0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00006 0.00002 -0.00002 -0.00004 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00006 -0.00008 -0.00007 0.00006 0.00011 0.00009 -0.00002 -0.00011 -0.00010 0.00003 -0.00016 0.00014 0.00003 0.00001 0.00004 -0.00006 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00001 -0.00006 0.00004 0.00005 -0.00010 0.00012 0.00003 0.00004 -0.00005 -0.00011 -0.00003 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00050 0.00036 0.00049 0.00036 0.00042 0.00029 -0.00029 -0.00040 -0.00022 -0.00033 -0.00023 -0.00034 -0.00016 -0.00002 0.00003 0.00005 0.00003 -0.00003 0.00015 0.00087 0.00084 0.00085 -0.00017 -0.00025 -0.00010 0.00005 -0.00004 0.00012 0.00024 0.00020 0.00019 0.00002 -0.00002 -0.00003 -0.00015 -0.00006 -0.00002 0.00006 0.00014 0.00002 0.00005 -0.00007 0.00006 0.00010 -0.00002 0.00002 0.00029 0.00047 0.00037 0.00056 -0.00011 -0.00016 0.00001 -0.00004 0.00001 -0.00012 -0.00003 -0.00016 0.00000 0.00005 0.00014 0.00020 -0.00022 0.00004 0.00139 0.00056 0.00002 -0.00003 -0.00013 0.00015 0.00005 0.00030 0.00022 -0.00006 -0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00006 0.00019 0.00009 -0.00010 -0.00007 -0.00007 0.00009 -0.00002 -0.00058 -0.00032 -0.00024 -0.00012 0.00002 0.00006 0.00004 -0.00022 0.00018 -0.00008 0.00002 0.00006 -0.00006 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00007 -0.00016 0.00003 0.00013 0.00014 -0.00007 0.00001 0.00006 -0.00012 0.00000 -0.00009 0.00012 0.00005 0.00009 -0.00015 0.00001 0.00003 0.00004 -0.00003 -0.00003 -0.00002 0.00002 -0.00007 -0.00011 0.00007 0.00007 0.00000 0.00186 0.00076 0.00190 0.00079 0.00207 0.00097 -0.00023 0.00004 -0.00031 -0.00004 -0.00050 -0.00022 -0.00031 -0.00026 0.00033 0.00033 0.00032 0.00017 0.00020 0.00230 0.00224 0.00234 -0.00185 -0.00188 -0.00170 -0.00066 -0.00068 -0.00050 -0.00053 -0.00058 -0.00069 -0.00187 -0.00193 -0.00204 0.00024 0.00028 -0.00005 -0.00002 -0.00017 -0.00019 0.00011 0.00009 -0.00002 0.00001 -0.00007 -0.00004 -0.00066 -0.00064 -0.00062 -0.00060 -0.00009 -0.00005 -0.00007 -0.00003 0.00009 0.00003 0.00005 0.00000 -0.00004 -0.00008 0.00002 -0.00002 3.08008 3.07379 3.62835 3.67223 2.63500 2.77546 2.62282 2.80543 2.36908 2.79777 2.79846 2.68073 2.64900 2.66670 2.82381 2.66820 2.07018 2.67828 2.06482 2.67851 2.06621 2.08553 2.08964 2.10002 2.08773 2.08780 2.09117 2.09103 2.09142 2.07701 2.08301 2.07560 2.08434 2.09024 1.88587 1.89733 1.80653 1.78255 2.00548 2.05670 2.01543 1.92655 1.96020 2.01925 2.16923 1.98325 2.12135 2.06454 2.13345 2.08276 2.09448 2.07018 2.11773 2.10557 2.09577 2.08179 2.00744 2.17741 2.09834 2.08162 2.08118 2.12022 1.91775 1.86284 1.98554 1.87642 1.92168 1.89552 1.90004 1.98436 1.86238 1.89315 1.89000 1.93170 2.15355 1.95343 2.17546 1.93923 1.94001 1.83186 1.91832 1.91660 1.91613 1.91620 1.82615 1.92423 1.94240 1.91027 1.94328 -2.52198 -0.24038 1.52772 -2.47387 -0.40047 1.88112 0.69333 -2.30324 2.91875 -0.07781 -1.42193 1.86469 -3.12466 0.01695 1.06550 -1.07673 3.13606 -0.02964 -3.13131 -1.02811 -3.11418 1.07782 -0.86901 -2.89853 1.29444 -3.11907 1.13461 -0.95561 0.44007 -1.67238 2.47627 2.67355 0.56110 -1.57344 -2.96461 0.25238 0.02099 -3.04521 3.00604 -0.09325 0.00502 -3.09427 -0.02850 3.12442 3.03995 -0.09031 -2.63138 0.55073 0.58636 -2.51471 -0.02351 3.13776 3.07459 -0.04732 -3.13115 0.01042 -0.00080 3.14077 -3.12568 -0.00423 0.01594 3.13739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.006220 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.979760e-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 1 1 1 1 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 17 17 17 18 18 18 2 3 7 8 12 17 16 18 16 14 15 9 10 11 16 13 19 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 1.63 1.6266 1.9193 1.943 1.3944 1.4687 1.388 1.4845 1.2536 1.4804 1.4808 1.4186 1.4018 1.4112 1.4943 1.4119 1.0955 1.4173 1.0927 1.4174 1.0934 1.1036 1.1058 1.1113 1.1047 1.1049 1.1066 1.1065 1.1067 1.0991 1.1023 1.0984 1.103 -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|-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 2 2 2 3 3 7 12 16 1 1 14 1 1 9 8 8 11 8 8 13 9 9 12 4 4 11 10 10 12 7 7 7 22 22 23 7 7 7 25 25 26 5 5 6 4 4 4 28 28 29 5 5 5 31 31 32 1 1 1 1 1 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 7 8 7 8 8 17 18 14 15 15 9 10 10 11 16 16 13 19 19 12 20 20 11 13 13 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 9 9 28 29 30 29 30 30 31 32 33 32 33 33 119.7657 108.0416 108.7039 103.5125 102.1367 114.9095 117.835 115.4764 110.4165 112.3295 115.7085 124.2944 113.631 121.541 118.2874 122.2506 119.323 120.0091 118.6113 121.3339 120.6435 120.0774 119.276 115.0189 124.7557 120.2253 119.2664 119.244 121.4797 109.8834 106.7416 113.7609 107.5035 110.0963 108.6096 108.8633 113.6918 106.7134 108.4691 108.294 110.6714 123.3863 111.9177 124.6531 111.1087 111.1527 104.9555 109.9133 109.8147 109.7873 109.7891 104.6344 110.2563 111.2874 109.4462 111.342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 7 7 17 17 12 12 12 18 18 16 16 16 1 1 1 15 15 15 1 1 1 14 14 14 1 1 10 10 1 1 9 9 8 8 16 16 8 8 11 11 8 8 19 19 9 9 20 20 4 4 11 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 12 12 17 17 17 16 16 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 12 12 12 12 13 13 13 14 15 14 15 14 15 9 10 9 10 9 10 11 13 28 29 30 6 9 31 32 33 22 23 24 22 23 24 25 26 27 25 26 27 11 16 11 16 13 19 13 19 12 20 12 20 5 6 5 6 12 21 12 21 4 13 4 13 10 21 10 -144.6053 -13.8162 87.4235 -141.7874 -23.0641 107.725 39.738 -131.968 167.2498 -4.4562 -81.4424 106.8517 -179.0119 0.9861 61.0298 -61.7112 179.6642 -1.708 -179.4223 -59.0382 -178.5579 61.6207 -49.6845 -165.9658 74.2634 -178.6716 65.0471 -54.7237 25.2441 -95.7871 141.9192 153.2905 32.2593 -90.0344 -169.8734 14.4441 1.206 -174.4765 172.2428 -5.3317 0.281 -177.2935 -1.6319 179.0154 174.1804 -5.1724 -150.7292 31.5909 33.6315 -144.0484 -1.3418 179.7836 176.1652 -2.7093 -179.4069 0.595 -0.049 179.9528 -179.0862 -0.2376 0.9118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.1863999999998 AuxInfo=1/0/N:14,15,17,18,13,10,11,12,9,8,16,7,6,2,3,4,5,1/E:(1,2)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SO1O1OOO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s8;s8;s9;s4s11;s10s12;s7;s7;s5s6s9;s4;s5;s10;s11;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451327 0.000000 1.451334 2.506932 0.000000 5.901061 6.501260 6.462187 0.000000 3.571554 2.714398 4.699284 5.425133 0.000000 3.598234 3.123546 5.034286 5.543824 2.301855 0.000000 1.724547 2.597293 2.597634 6.498530 4.605047 3.689016 0.000000 1.771060 2.601692 2.601509 4.130367 3.204215 3.283958 2.728386 0.000000 2.748401 2.967950 3.844199 3.658582 2.334712 2.384296 3.520307 1.384339 0.000000 2.711302 3.822573 2.910685 3.658036 4.428626 4.546491 3.484787 1.385276 2.415827 0.000000 4.040778 4.343858 4.966861 2.386949 3.161355 3.239256 4.713156 2.398175 1.394857 2.789578 0.000000 4.540263 5.177034 5.144193 1.360847 4.398638 4.515606 5.196170 2.769520 2.416025 2.415845 1.394940 0.000000 4.015658 4.967206 4.285314 2.386236 4.915036 5.047707 4.686641 2.398780 2.789723 1.394823 2.415972 1.394806 0.000000 2.751526 3.947816 3.144050 6.389044 5.745529 4.705024 1.485067 3.210488 4.156110 3.403847 5.064785 5.195921 4.468109 0.000000 2.751006 3.007588 3.939165 6.783713 4.449307 2.901741 1.485045 3.423354 3.669870 4.411411 4.808684 5.563085 5.395903 2.461870 0.000000 3.079359 2.629472 4.403264 4.836997 1.367250 1.236671 3.717662 2.488592 1.456950 3.761522 2.450272 3.736119 4.246317 4.722414 3.415727 0.000000 6.664376 7.457551 6.975730 1.426878 6.679060 6.816833 7.230898 4.945798 4.793285 4.102672 3.671131 2.378237 2.708099 6.880665 7.699343 6.094545 0.000000 4.532130 3.354819 5.686665 6.716379 1.431530 2.718802 5.380205 4.510417 3.662914 5.799883 4.455398 5.760202 6.330419 6.670061 4.956597 2.383670 8.022126 0.000000 2.863408 4.165869 2.550230 4.523174 5.265027 5.382903 3.544172 2.166472 3.408317 1.085717 3.875079 3.390685 2.139645 3.223114 4.731952 4.652581 4.708075 6.590194 0.000000 4.907428 4.979823 5.936008 2.623915 3.240709 3.283918 5.513517 3.388081 2.159335 3.877188 1.087626 2.151476 3.399103 5.948133 5.368286 2.660769 4.041716 4.330151 4.962633 0.000000 4.821585 5.887167 4.838554 2.693153 5.968486 6.112231 5.424135 3.356450 3.872667 2.111007 3.423147 2.192512 1.084702 4.973088 6.247272 5.329579 2.407833 7.391220 2.394334 4.328527 0.000000 2.860601 4.221898 2.718951 6.528080 6.177221 5.483394 2.132600 3.366130 4.550622 3.232746 5.417440 5.342248 4.369218 1.093419 3.412838 5.294433 6.845218 7.193114 2.712944 6.399653 4.701841 0.000000 3.657106 4.705280 4.008035 7.326685 6.594084 5.323192 2.117728 4.270224 5.121152 4.483940 6.022530 6.183247 5.490814 1.094800 2.703575 5.536536 7.794327 7.390219 4.254789 6.842796 5.942212 1.760477 0.000000 3.174973 4.356431 3.738279 5.566669 5.664234 4.480810 2.137089 3.017319 3.776156 3.060147 4.441158 4.473077 3.850724 1.093321 2.732955 4.507331 6.047499 6.681263 3.092680 5.291057 4.349133 1.788113 1.778651 0.000000 2.872066 2.572226 4.146808 7.191707 3.932486 2.539393 2.138379 3.722509 3.772918 4.913138 5.009330 5.956119 5.915870 3.415747 1.091981 3.124572 8.221839 4.179218 5.307504 5.453783 6.848427 4.250206 3.691660 3.747031 0.000000 3.187748 3.516961 4.457521 6.042347 4.322772 2.457580 2.134184 3.266237 3.236522 4.192616 4.156212 4.921944 4.937288 2.715408 1.092057 3.083103 7.001864 4.934385 4.691509 4.627258 5.810049 3.730095 3.055174 2.529645 1.803927 0.000000 3.651017 3.938051 4.654687 7.680816 5.493441 3.815027 2.110935 4.433034 4.734453 5.294528 5.811527 6.500928 6.276160 2.698637 1.095653 4.468123 8.535304 5.878286 5.492444 6.347123 7.052106 3.686083 2.476384 3.080329 1.751119 1.769537 0.000000 6.636993 7.441668 6.753231 2.093854 6.781648 7.223039 7.402873 4.994345 5.013381 4.031117 4.033141 2.718466 2.717080 7.092766 8.038457 6.359535 1.095374 8.161724 4.503253 4.520836 2.227397 6.908151 8.062541 6.379623 8.519455 7.458975 8.914748 0.000000 6.637504 7.585097 6.911417 2.093721 7.114736 6.961059 6.977542 4.995050 5.013865 4.031912 4.033408 2.718724 2.717653 6.419486 7.472807 6.359616 1.095273 8.468714 4.501624 4.520800 2.226610 6.371164 7.251600 5.530752 8.121787 6.764664 8.209881 1.819162 0.000000 7.699383 8.426618 8.053951 2.038879 7.421899 7.555622 8.244271 5.957509 5.664929 5.182325 4.425372 3.273007 3.788058 7.895231 8.622574 6.875616 1.094927 8.707415 5.802869 4.571958 3.485388 7.899725 8.778714 7.017722 9.126473 7.861298 9.448171 1.760270 1.760255 0.000000 4.287400 2.980588 5.467613 7.378060 2.082804 2.686841 4.937272 4.651269 4.014602 6.012852 5.026364 6.313343 6.730779 6.326277 4.413965 2.669980 8.651386 1.094038 6.697269 5.030435 7.791891 6.896213 6.933038 6.476021 3.492222 4.579436 5.231697 8.805150 8.990083 9.403433 0.000000 5.106749 3.861756 6.080717 7.245521 2.054009 3.788016 6.160654 5.140462 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5.695440 1.815424 1.800571 0.000000 2.734523 2.316346 3.961559 8.217383 4.962319 3.024702 2.114453 4.220409 4.582539 5.403059 5.989715 6.886787 6.643546 3.393246 1.104745 3.943591 9.292564 5.104855 5.523750 6.550575 7.561323 4.200799 3.809007 3.645881 0.000000 3.403105 3.537267 4.755126 7.897160 4.675113 2.384312 2.174424 4.282340 4.381428 5.492638 5.680921 6.650466 6.573084 2.666312 1.104850 3.585289 9.031011 4.730102 5.784432 6.127381 7.523769 3.718785 2.910629 2.521342 1.792902 0.000000 3.691800 3.892889 4.572650 9.135734 6.269105 4.030809 2.087990 5.154371 5.659225 6.163303 7.022412 7.803752 7.432886 2.977145 1.106600 5.119566 10.125708 6.375458 6.134874 7.627717 8.262902 3.897814 2.836143 3.461155 1.792346 1.818915 0.000000 6.901638 7.642001 6.863438 2.133570 6.721457 7.554661 8.280707 5.163952 5.136550 4.224213 4.085372 2.773944 2.880807 7.929691 9.310591 6.513639 1.106521 8.176923 4.769944 4.515540 2.399644 7.292744 8.922355 7.623761 9.358499 9.304900 10.276337 0.000000 6.984730 7.983707 7.013333 2.134275 6.868670 7.384119 8.005233 5.177267 5.146471 4.234951 4.099064 2.779499 2.878088 7.343969 9.081369 6.491335 1.106729 8.282874 4.799821 4.531480 2.386214 6.666317 8.223559 6.957516 9.338863 8.973020 9.988558 1.812028 0.000000 7.978358 8.700546 8.183757 2.048994 6.937741 7.984249 9.158631 6.087273 5.719251 5.365001 4.419950 3.323113 3.961243 8.624041 10.078365 6.919904 1.099104 8.291911 6.080684 4.482696 3.690470 8.079622 9.565212 8.117587 10.209421 9.884383 11.068286 1.804699 1.804566 0.000000 5.185582 4.283006 6.759855 7.087656 2.127615 2.706394 5.602613 5.050100 4.096386 6.382032 4.856178 6.240350 6.902021 6.142318 4.906942 2.708183 8.506662 1.102287 7.157953 4.620067 7.987556 6.846844 6.857471 5.524917 4.441852 4.338285 5.825570 8.759790 8.951452 9.056791 0.000000 6.364731 5.639015 7.873161 6.560669 2.057670 3.796292 6.967765 5.702223 4.446073 6.865233 4.676170 6.047104 7.023967 7.266251 6.474793 3.305591 8.014004 1.098360 7.800689 4.055867 8.067001 7.842977 8.048681 6.487559 6.117551 5.823639 7.448084 8.360385 8.585099 8.361478 1.816733 0.000000 5.804384 5.357966 7.396778 6.682024 2.134032 2.726354 5.937898 5.273649 4.109821 6.528860 4.596175 6.001332 6.845807 6.048749 5.347457 2.734345 8.137547 1.102992 7.418396 4.147582 7.919941 6.756049 6.687840 5.179104 5.244344 4.500638 6.250829 8.609602 8.489064 8.585777 1.800325 1.817906 0.000000 0.4947371 0.2776529 0.2049228 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= 212 213 213 213 213 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 9017 LenP2D= 28518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.07D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1255.07994283052 -1254.95988694346 0.120055887057 -1255.45724861849 -0.497361675032 -1255.55845795967 -0.101209341177 -1255.66249903041 -0.104041070740 -1255.68043322586 -0.017934195447 -1255.68424851863 -0.003815292775 -1255.68461670791 -0.000368189278 -1255.68463488962 -0.000018181715 -1255.68463743264 -0.000002543017 -1255.68457374112 0.000063691525 -1255.68457355782 0.000000183295 -1255.68457405919 -0.000000501365 -1255.68457421157 -0.000000152382 -1255.68457423400 -0.000000022436 -1255.68457423499 -0.000000000990 -1255.68457423507 -0.000000000075 -1255.68457423512 -0.000000000048 -1255.68457423511 0.000000000005 -1255.68457424 19 1.252925537093e+03 -6.186974986253e+03 2.060725987085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.09185620e+00 3.02200222e-01 -1.11540119e+00 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 16 8 8 8 8 8 7 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 0.061850450 0.017090103 -0.102517562 -0.103703093 -0.139269630 0.021582322 0.008382153 0.128097444 0.118874245 0.007234636 -0.028888041 -0.012262417 0.021971496 0.001237073 0.011706757 -0.009810904 -0.008701206 -0.024924983 -0.022363373 0.024125325 -0.042747388 0.021058111 0.002324493 0.000908674 0.020575920 -0.002829388 0.000230320 0.009365011 0.006634667 -0.000482708 0.001284874 -0.012969088 -0.006074145 0.001479006 0.011597845 0.003999679 -0.007964696 0.020511892 0.008263900 -0.005989822 -0.005083268 0.012478464 -0.004339591 0.007569031 0.006779478 -0.013540249 -0.012081727 0.010795823 0.022100021 0.001788238 -0.001114081 -0.016207920 -0.014055035 0.000010068 -0.004983023 0.003471287 0.004480241 0.001850561 -0.003810807 -0.001129334 0.006185628 -0.000169135 -0.000341093 0.001407482 0.002959402 0.005798543 -0.005268881 0.000756344 -0.003050178 0.010745705 -0.001527178 -0.006207690 0.001405769 -0.005497560 0.003215700 0.005422706 -0.008203502 -0.005307776 -0.003428114 0.007123626 -0.001584929 -0.001512165 0.005612675 0.006421768 -0.002191709 0.008491772 -0.000571369 0.001855939 -0.005520429 -0.002386623 -0.004853472 0.002316008 -0.003844136 0.003285789 0.001002241 0.005934863 -0.001304246 -0.004103471 -0.006934427 0.139269630 0.029441453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1255.76701333520 -1255.76707981457 -0.000066479366 -1255.76705971547 0.000020099096 -1255.76708076471 -0.000021049237 -1255.76709607444 -0.000015309727 -1255.76709430385 0.000001770582 -1255.76709641169 -0.000002107835 -1255.76709639937 0.000000012322 -1255.76709658620 -0.000000186831 -1255.76709659309 -0.000000006887 -1255.76709659314 -0.000000000055 -1255.76709659329 -0.000000000150 -1255.76709659327 0.000000000017 -1255.76709659327 0.000000000010 -1255.76709659 14 1.250778071702e+03 -6.027596373435e+03 1.983029584047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O V V V V V V V V V V V V V V V V V V V 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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 0.74107 1.22731 0.97857 1.00463 1.14478 0.60069 1.79614 1.79601 1.79751 0.20973 0.20847 0.20982 0.68333 0.69518 0.69640 0.46906 0.30728 0.47987 1.13287 0.85891 0.97906 1.02065 1.11123 1.05080 1.09739 0.43417 0.41551 0.43403 1.13284 0.85891 0.97859 1.01321 1.20825 0.90717 1.15255 0.47924 0.33936 0.46588 1.13233 0.85935 0.94648 0.90089 0.95752 1.17801 1.29352 0.14424 0.37807 0.46695 1.13240 0.85928 0.95244 0.89496 1.17206 1.00052 1.24237 0.38543 0.17678 0.44939 1.13252 0.85914 0.97232 0.87543 1.08159 1.27120 1.02719 0.24954 0.43149 0.34104 1.15985 0.83039 0.86498 0.83191 0.88624 1.10404 0.88092 0.12929 0.36919 0.16216 1.17445 0.81374 0.73686 0.67379 0.81212 0.89531 0.84617 0.05089 0.07934 0.21227 1.17433 0.81383 0.75489 0.44961 0.90978 0.89775 0.80574 -0.16528 -0.18874 0.18328 1.17439 0.81398 0.75512 0.56253 0.89995 0.96062 0.75182 -0.11327 0.18865 0.21751 1.17433 0.81396 0.75039 0.59163 0.89757 0.94679 0.78200 0.06710 0.20377 0.22911 1.17447 0.81399 0.77899 0.30724 0.80181 0.92198 0.80534 -0.07728 -0.06477 0.18217 1.17432 0.81410 0.74815 0.54170 0.93331 0.90025 0.79930 0.10761 0.07275 0.26333 1.17427 0.81437 0.73573 0.69885 0.90038 0.95280 0.83021 0.17460 0.21171 0.12551 1.17426 0.81438 0.73705 0.69724 0.81636 0.90004 0.97143 0.10406 0.16322 0.22981 1.17458 0.81380 0.80112 0.26698 0.87221 0.81684 0.76802 0.10141 0.06522 0.15057 1.17435 0.81431 0.74915 0.69205 0.77322 0.90188 0.95991 0.11487 0.17414 0.18180 1.17437 0.81432 0.75279 0.67500 0.82756 0.83718 0.96398 0.12317 0.14449 0.18619 0.50164 0.19043 0.50638 0.19975 0.51330 0.22943 0.51079 0.23924 0.50664 0.24484 0.50689 0.25934 0.50178 0.21981 0.50963 0.25118 0.50676 0.25750 0.51095 0.25894 0.51129 0.26256 0.51212 0.23524 0.50849 0.23584 0.51261 0.24864 0.50979 0.24969 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 S O O O O O N 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 0.954144 -0.534616 -0.536021 -0.257367 -0.265620 -0.241445 -0.218976 -0.294930 0.364819 -0.211300 -0.456662 0.356064 -0.354812 -0.618429 -0.607863 0.169252 -0.535690 -0.499056 0.307925 0.293865 0.257264 0.249974 0.248528 0.233774 0.278412 0.239196 0.235738 0.230118 0.226149 0.252634 0.255665 0.238743 0.240522 0.00000 2.06862556e+00 -1.18970280e+00 -1.68979977e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2579 -3.0239 -4.2950 7.4322 -92.0178 -112.3676 -118.9239 15.8314 13.4288 -7.1118 15.7520 -4.5978 -11.1542 15.8314 13.4288 -7.1118 139.0105 -192.0680 -37.2566 4.0416 -17.5652 -9.4243 12.6500 -34.8712 -40.9821 21.3035 -3236.1350 -2260.3936 -683.2100 323.1215 -56.8371 442.4059 -136.2861 -169.2406 -115.1166 -1056.4634 -807.8565 -505.6036 -53.7469 -15.5180 80.2916 0 -1255.7670966 4.504E-9 2.544E-5 11.7112028,-3.4183607,-8.2928422,11.7702339,9.9839938,-5.2874491 C01 [X(C11H15N1O5S1)] 2.0686256 -1.1897028 -1.6897998 @ -0.000049422 -0.000090700 0.000128566 0.000058990 0.000054062 -0.000062263 0.000009452 0.000008050 -0.000003390 0.000007224 -0.000003203 0.000005082 0.000020993 0.000030528 -0.000025448 0.000001913 0.000007871 -0.000005324 -0.000082705 0.000043437 -0.000031208 0.000071659 -0.000011666 -0.000003327 -0.000012852 0.000006965 0.000010695 -0.000014838 -0.000002055 0.000002865 -0.000000083 -0.000010414 -0.000009194 -0.000006692 0.000000099 0.000002597 0.000006468 -0.000008645 0.000000886 0.000043236 0.000004558 0.000000879 -0.000007184 -0.000010835 -0.000042360 0.000006780 -0.000022136 0.000016971 -0.000004875 -0.000014453 -0.000006278 -0.000034470 -0.000006545 -0.000001697 0.000001305 -0.000002653 0.000006337 -0.000003134 -0.000003395 -0.000004956 0.000001166 -0.000004794 0.000002249 -0.000000633 0.000005978 0.000008637 -0.000000114 -0.000003540 -0.000000129 -0.000001453 0.000002263 -0.000002263 -0.000007407 0.000002734 0.000009730 -0.000004911 0.000022674 0.000011328 -0.000000264 0.000016347 0.000014046 0.000001291 -0.000008360 0.000002655 0.000001799 -0.000003094 0.000002747 0.000001281 -0.000006952 -0.000000586 -0.000004139 0.000005608 -0.000015427 -0.000004509 0.000002851 -0.000002851 0.000006128 -0.000000585 -0.000009570 258.1863999999998 AuxInfo=1/0/N:14,15,17,18,13,10,11,12,9,8,16,7,6,2,3,4,5,1/E:(1,2)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SO1O1OOO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s8;s8;s9;s4s11;s10s12;s7;s7;s5s6s9;s4;s5;s10;s11;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000052932 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.1863999999998 0 1 AuxInfo=1/0/N:14,15,17,18,13,10,11,12,9,8,16,7,6,2,3,4,5,1/E:(1,2)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SO1O1OOO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s8;s8;s9;s4s11;s10s12;s7;s7;s5s6s9;s4;s5;s10;s11;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26560.inp" -scrdir="/scratch/" chk=000052932-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 000052932 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 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| 0.000244 0.000065 0.095620 0.029830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.979047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.0216614494 218 504 218 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.1863999999998 AuxInfo=1/0/N:14,15,17,18,13,10,11,12,9,8,16,7,6,2,3,4,5,1/E:(1,2)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SO1O1OOO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s8;s8;s9;s4s11;s10s12;s7;s7;s5s6s9;s4;s5;s10;s11;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630027 0.000000 1.626560 2.816953 0.000000 6.124347 6.778291 6.568343 0.000000 4.565416 4.177182 6.014973 4.971571 0.000000 3.191657 3.135432 4.787176 5.946068 2.326628 0.000000 1.919307 2.877252 2.790758 7.294113 5.337557 3.261708 0.000000 1.942962 2.909177 2.783825 4.196977 3.669127 3.030049 3.255789 0.000000 2.982218 3.410945 4.129213 3.683872 2.389126 2.436168 4.050163 1.418614 0.000000 2.814909 3.981362 2.865391 3.751799 4.821129 4.392567 4.117454 1.401812 2.461316 0.000000 4.263072 4.717903 5.167385 2.371602 2.800462 3.609872 5.361919 2.429241 1.411162 2.821178 0.000000 4.733098 5.457160 5.218151 1.394371 4.203629 4.818608 5.932723 2.806192 2.457405 2.441159 1.417278 0.000000 4.160525 5.162168 4.242296 2.491308 5.046498 5.138852 5.413361 2.436894 2.850101 1.411935 2.457673 1.417386 0.000000 2.803124 4.059486 3.486739 6.856262 5.543082 3.498188 1.480358 3.334712 4.041018 3.978684 5.141128 5.583860 5.085044 0.000000 2.834779 3.012616 3.996544 8.115964 5.195599 2.981113 1.480764 4.164483 4.581390 5.276737 5.955568 6.790479 6.505681 2.507174 0.000000 3.347530 3.283326 4.835521 4.874500 1.388005 1.253637 4.003013 2.551041 1.494305 3.837779 2.507933 3.815152 4.340800 4.168213 4.027232 0.000000 6.973070 7.771820 7.109894 1.468726 6.405064 7.237072 8.173102 5.114294 4.907562 4.301933 3.721800 2.452326 2.891376 7.669185 9.154437 6.216168 0.000000 5.460167 4.813816 7.019856 6.371113 1.484491 2.732419 5.919193 4.931379 3.756600 6.184170 4.252911 5.665794 6.503386 6.218946 5.401933 2.429579 7.824248 0.000000 2.828907 4.150075 2.261511 4.670249 5.767553 5.082819 4.065558 2.153120 3.439537 1.095488 3.915201 3.444752 2.191429 4.008007 5.379175 4.702746 4.986437 7.073100 0.000000 5.147940 5.395511 6.180354 2.560200 2.494528 3.873055 6.142554 3.426204 2.175038 3.913738 1.092654 2.171900 3.441748 5.911063 6.547727 2.716047 4.026380 3.829399 5.007667 0.000000 4.973152 6.050417 4.745315 2.791404 6.115840 6.207891 6.197796 3.421626 3.943364 2.167362 3.457274 2.196144 1.093393 5.804573 7.393710 5.433746 2.596521 7.580594 2.516236 4.355688 0.000000 2.876421 4.392504 3.100159 6.449677 5.972527 4.188868 2.126203 3.148542 4.098632 3.396270 5.037475 5.196526 4.477608 1.103620 3.444704 4.597874 7.083589 6.847774 3.251852 5.925414 5.047350 0.000000 3.761068 4.915449 4.296376 7.847960 6.447944 4.282535 2.087418 4.440125 5.103865 5.024399 6.179276 6.615218 6.103467 1.105792 2.769286 5.103278 8.624918 6.975457 4.962239 6.901275 6.760369 1.781809 0.000000 3.166290 4.253220 4.155424 6.302369 4.808335 2.834941 2.179940 3.177455 3.504221 3.974938 4.513555 5.108507 4.878358 1.111295 2.802580 3.489116 7.238706 5.455937 4.290795 5.151979 5.695439 1.815424 1.800571 0.000000 2.734522 2.316346 3.961558 8.217383 4.962319 3.024702 2.114453 4.220408 4.582538 5.403059 5.989715 6.886787 6.643546 3.393247 1.104745 3.943590 9.292563 5.104855 5.523749 6.550575 7.561323 4.200800 3.809008 3.645881 0.000000 3.403105 3.537267 4.755125 7.897161 4.675113 2.384313 2.174423 4.282339 4.381428 5.492638 5.680921 6.650466 6.573084 2.666312 1.104850 3.585289 9.031012 4.730102 5.784432 6.127382 7.523769 3.718785 2.910629 2.521342 1.792902 0.000000 3.691799 3.892889 4.572650 9.135734 6.269105 4.030809 2.087990 5.154370 5.659225 6.163303 7.022412 7.803752 7.432886 2.977145 1.106600 5.119565 10.125707 6.375457 6.134874 7.627717 8.262902 3.897814 2.836143 3.461155 1.792346 1.818914 0.000000 6.901639 7.642001 6.863438 2.133570 6.721457 7.554661 8.280707 5.163953 5.136551 4.224213 4.085373 2.773945 2.880808 7.929691 9.310591 6.513639 1.106521 8.176924 4.769945 4.515540 2.399644 7.292744 8.922356 7.623762 9.358499 9.304900 10.276337 0.000000 6.984730 7.983707 7.013333 2.134275 6.868670 7.384118 8.005232 5.177268 5.146471 4.234951 4.099064 2.779500 2.878088 7.343969 9.081370 6.491335 1.106730 8.282874 4.799822 4.531480 2.386214 6.666316 8.223560 6.957516 9.338863 8.973020 9.988558 1.812028 0.000000 7.978359 8.700546 8.183757 2.048994 6.937741 7.984248 9.158631 6.087273 5.719251 5.365001 4.419950 3.323113 3.961244 8.624040 10.078365 6.919904 1.099104 8.291911 6.080685 4.482695 3.690470 8.079622 9.565212 8.117587 10.209420 9.884383 11.068285 1.804699 1.804567 0.000000 5.185582 4.283006 6.759854 7.087656 2.127615 2.706394 5.602612 5.050100 4.096387 6.382032 4.856178 6.240350 6.902021 6.142317 4.906942 2.708183 8.506662 1.102288 7.157953 4.620067 7.987556 6.846844 6.857471 5.524917 4.441852 4.338285 5.825569 8.759790 8.951452 9.056791 0.000000 6.364732 5.639015 7.873161 6.560669 2.057670 3.796292 6.967765 5.702224 4.446074 6.865234 4.676170 6.047104 7.023967 7.266251 6.474793 3.305592 8.014004 1.098360 7.800689 4.055867 8.067001 7.842977 8.048681 6.487559 6.117551 5.823639 7.448084 8.360386 8.585099 8.361477 1.816734 0.000000 5.804385 5.357966 7.396778 6.682024 2.134032 2.726354 5.937897 5.273648 4.109821 6.528860 4.596174 6.001332 6.845807 6.048748 5.347456 2.734346 8.137547 1.102993 7.418395 4.147582 7.919940 6.756049 6.687840 5.179103 5.244344 4.500638 6.250828 8.609602 8.489064 8.585776 1.800326 1.817907 0.000000 C11H15NO5S 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 0 258.1863999999998 AuxInfo=1/0/N:14,15,17,18,13,10,11,12,9,8,16,7,6,2,3,4,5,1/E:(1,2)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:33SO1O1OOO1NC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s8;s8;s9;s4s11;s10s12;s7;s7;s5s6s9;s4;s5;s10;s11;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4947372 0.2776529 0.2049228 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= 10153 NPrTT= 51143 LenC2= 9017 LenP2D= 28518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.07D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1255.11603750024 -1254.34239720786 0.773640292379 -1255.02936736716 -0.686970159297 -1255.49876223450 -0.469394867339 -1255.67950790966 -0.180745675155 -1255.73245598536 -0.052948075701 -1255.75150407528 -0.019048089924 -1255.76557135097 -0.014067275687 -1255.76681072086 -0.001239369896 -1255.76698640928 -0.000175688420 -1255.76702695920 -0.000040549920 -1255.76703248952 -0.000005530320 -1255.76701566174 0.000016827788 -1255.76701328733 0.000002374411 -1255.76701629922 -0.000003011894 -1255.76701623794 0.000000061279 -1255.76701632703 -0.000000089088 -1255.76701633719 -0.000000010163 -1255.76701633818 -0.000000000989 -1255.76701633825 -0.000000000071 -1255.76701633828 -0.000000000033 -1255.76701633830 -0.000000000014 -1255.76701634 22 1.250778598437e+03 -6.027597644460e+03 1.983030368235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185728. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 5.49D+02 7.30D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.73D+02 4.40D+00. 99 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 7.98D-01 1.55D-01. 99 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.71D-04 1.88D-03. 74 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.04D-08 2.44D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.20D-12 3.03D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.52D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.192 -7.356 178.774 -6.223 -1.494 117.721 454.117 -7.341 384.470 -19.020 -9.799 242.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2326.700S 2017-05-18T04:28:13.000+02:00 -88.28231 -18.82451 -18.81896 -18.77761 -18.75482 -18.74879 -14.03137 -10.04883 -9.99656 -9.97074 -9.96136 -9.96121 -9.96075 -9.93884 -9.93851 -9.93662 -9.92709 -9.90910 -7.87300 -5.89293 -5.89093 -5.89042 -1.02699 -0.99609 -0.95967 -0.94814 -0.86607 -0.83172 -0.81568 -0.73136 -0.72227 -0.67681 -0.66313 -0.64890 -0.62679 -0.60223 -0.57007 -0.54670 -0.52488 -0.50296 -0.47425 -0.46599 -0.46042 -0.44046 -0.43637 -0.43349 -0.42777 -0.41491 -0.41193 -0.40033 -0.39867 -0.38858 -0.38006 -0.37772 -0.37477 -0.36095 -0.35602 -0.35408 -0.34763 -0.32965 -0.32036 -0.30857 -0.30520 -0.27390 -0.26282 -0.24878 -0.24497 -0.23700 -0.22666 -0.22559 -0.22036 -0.19351 -0.10225 -0.09098 -0.06999 -0.02816 -0.00710 -0.00401 0.02131 0.02230 0.03257 0.07295 0.08414 0.08436 0.09246 0.09518 0.10335 0.11880 0.13418 0.13734 0.14877 0.15073 0.15361 0.15672 0.16273 0.16591 0.17404 0.17796 0.18323 0.19162 0.20088 0.20446 0.21156 0.21331 0.21850 0.22494 0.24565 0.25063 0.25483 0.25653 0.26761 0.27410 0.28695 0.29242 0.29717 0.30052 0.31084 0.32382 0.33408 0.33875 0.34939 0.35922 0.36029 0.37161 0.37317 0.38186 0.39519 0.39748 0.40391 0.41980 0.44572 0.44754 0.45705 0.47692 0.49258 0.49716 0.50341 0.51782 0.54024 0.57506 0.57853 0.59320 0.60516 0.61342 0.62577 0.64547 0.65869 0.67236 0.69043 0.71158 0.72876 0.74364 0.75200 0.76760 0.78034 0.79793 0.80158 0.81668 0.83102 0.83898 0.84944 0.85845 0.88707 0.91275 0.91363 0.92209 0.92712 0.95243 0.97924 0.98705 1.01560 1.02370 1.02956 1.03625 1.04987 1.05529 1.06523 1.09134 1.09502 1.10383 1.10890 1.13976 1.16788 1.17143 1.18470 1.22924 1.24926 1.27066 1.32382 1.37205 1.42920 1.47109 1.59975 1.67199 1.73743 1.77348 5.09827 5.13100 5.16561 7.39260 22.24610 22.47954 22.49244 22.49289 22.51694 22.54311 22.57884 22.58681 22.66622 22.68847 22.76631 31.46473 41.43427 41.47286 41.48681 41.53254 41.55582 191.63322 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 S O O O O O N 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 0.954054 -0.534644 -0.536044 -0.257323 -0.265688 -0.241487 -0.218941 -0.294417 0.364756 -0.211417 -0.456827 0.355937 -0.354656 -0.618484 -0.608137 0.169439 -0.535757 -0.499071 0.307919 0.293891 0.257225 0.250003 0.248540 0.233774 0.278465 0.239243 0.235774 0.230140 0.226162 0.252648 0.255669 0.238743 0.240510 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 S O O O O O N C C C C C C C C C C C 0.954054 -0.534644 -0.536044 -0.257323 -0.265688 -0.241487 -0.218941 -0.294417 0.364756 0.096502 -0.162936 0.355937 -0.097431 0.113833 0.145345 0.169439 0.173193 0.235851 0.00000 2.10198115e+00 9.86937231e-01 1.77685876e+00 2.46192465e+02 -7.35606954e+00 1.78774263e+02 -6.22343053e+00 -1.49380205e+00 1.17720967e+02 -14.7123 -9.1111 -0.0003 0.0004 0.0013 2.2385 27.2933 40.2722 44.3531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0600 39.6710 44.1617 72.7091 83.8145 92.1590 107.4552 112.8809 127.5594 141.7096 174.3340 182.6317 204.9144 215.3399 227.5096 233.0627 238.3192 250.0906 264.0667 286.9199 301.1782 308.5810 352.7897 377.0993 393.1933 404.7296 433.7049 453.8094 476.3464 518.9498 572.0921 585.4045 657.5839 696.1597 738.0576 750.6943 804.8036 829.5163 842.8113 851.1191 911.0057 926.0437 937.7796 970.6532 983.0385 1003.1778 1021.5462 1073.0759 1074.0595 1101.9609 1110.6530 1115.3424 1138.8041 1152.4979 1160.0167 1164.1015 1201.1347 1211.4061 1244.8809 1275.8471 1386.8282 1403.8763 1407.2039 1417.0873 1423.6984 1435.6908 1446.0158 1453.4860 1455.9907 1459.5654 1462.5956 1464.8013 1468.9863 1471.0894 1478.4624 1570.8795 1601.5921 1627.7149 2938.0085 2968.5934 2968.9982 3008.4092 3040.9188 3061.2333 3063.8130 3080.5609 3085.7540 3112.9445 3135.6865 3144.1438 3156.0579 3169.9794 3184.3727 5.3274 4.0730 3.4646 3.7154 3.5027 3.0903 1.6695 2.1669 4.6494 4.2247 2.3652 2.1927 1.7583 2.9884 1.6483 2.6457 1.9122 4.4824 6.5050 3.1909 4.0134 5.0773 6.0864 4.8646 3.4329 7.2927 4.1533 5.3825 6.6113 4.7701 5.9088 5.0079 6.7078 4.2403 5.9705 4.9155 16.1568 1.4260 6.4854 4.4241 1.7555 5.4150 15.7490 1.3808 6.1667 4.9154 1.4302 2.2464 1.4579 1.3850 1.2596 1.2653 1.4183 1.4543 4.1249 1.3414 2.4241 1.7099 1.7334 3.1376 5.8087 3.9809 1.1364 1.1300 1.2283 1.3512 1.0475 1.0657 2.2236 1.0538 1.0552 1.0560 1.0504 1.0575 1.0549 6.5007 7.5092 9.7756 1.0397 1.0314 1.0326 1.0295 1.0929 1.1045 1.1013 1.1003 1.0997 1.1048 1.1000 1.0894 1.1051 1.0944 1.0923 0.0023 0.0038 0.0040 0.0116 0.0145 0.0155 0.0114 0.0163 0.0446 0.0500 0.0424 0.0431 0.0435 0.0816 0.0503 0.0847 0.0640 0.1652 0.2673 0.1548 0.2145 0.2849 0.4463 0.4076 0.3127 0.7038 0.4603 0.6531 0.8839 0.7569 1.1394 1.0112 1.7090 1.2108 1.9162 1.6321 6.1657 0.5781 2.7143 1.8882 0.8584 2.7360 8.1603 0.7665 3.5111 2.9145 0.8794 1.5241 0.9909 0.9909 0.9155 0.9274 1.0837 1.1381 3.2703 1.0710 2.0606 1.4785 1.5827 3.0091 6.5823 4.6226 1.3259 1.3370 1.4668 1.6410 1.2905 1.3266 2.7774 1.3226 1.3299 1.3350 1.3355 1.3484 1.3585 9.4514 11.3488 15.2598 5.2878 5.3551 5.3632 5.4897 5.9544 6.0981 6.0910 6.1522 6.1694 6.3078 6.3724 6.3453 6.4852 6.4794 6.5256 1.5922 1.9850 2.3418 1.9400 4.9173 2.0016 0.2996 1.5479 4.8733 0.0727 0.0710 2.6140 0.4940 7.6873 0.8133 2.8876 2.8405 5.6524 1.4015 5.4736 10.6925 8.6465 9.5617 13.1120 5.8695 36.5814 17.9232 38.7940 35.9013 53.1176 3.8000 13.0093 2.4259 2.2336 20.1978 10.3894 67.7832 34.6335 3.8763 33.9766 20.5706 21.1970 77.2899 2.2683 1.9061 100.8862 0.8861 103.2272 38.7660 50.4941 0.1226 0.9947 1.9044 27.8934 6.9484 35.2420 212.5238 9.4872 80.7794 295.5044 7.2443 17.3669 12.9804 16.9493 42.2703 24.1816 29.7828 20.3183 37.3319 2.4420 12.1087 7.8803 15.4684 38.2355 32.0359 122.5100 83.8479 115.7210 42.3472 66.6098 38.8668 30.4847 20.6172 39.1710 13.3454 6.1910 15.5026 19.5667 19.1992 9.2802 13.5255 13.6663 1.3110 16 8 8 8 8 8 7 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 0.01 -0.05 0.04 0.05 -0.16 -0.08 0.03 -0.09 0.19 0.03 0.03 -0.10 0.06 0.04 0.18 -0.06 -0.05 -0.14 -0.08 0.06 -0.04 0.01 0.00 0.03 0.01 0.00 0.00 0.02 0.00 0.03 0.01 0.01 -0.03 0.02 0.02 -0.05 0.02 0.01 -0.01 -0.19 0.08 0.01 -0.06 0.08 -0.16 0.01 0.00 0.00 0.03 0.04 -0.14 0.06 0.04 0.22 0.02 0.00 0.06 0.01 0.02 -0.05 0.03 0.02 -0.01 -0.19 0.07 0.08 -0.24 0.10 -0.04 -0.21 0.08 0.04 0.07 0.08 -0.17 -0.12 0.07 -0.12 -0.11 0.09 -0.28 -0.01 0.03 -0.14 0.08 0.04 -0.13 0.04 0.05 -0.19 0.12 0.11 0.11 0.12 0.08 0.36 -0.04 -0.07 0.22 0.03 0.00 0.00 0.11 0.05 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