Gaussian 09 GINC-KIMIK2026 CBGUSER 000220987 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.21359999999987 0 1 AuxInfo=1/0/N:14,11,17,15,16,12,13,10,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:31SO1O1C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s4;s7;s5;s8s9;s5;s6;s6;s8;s12;s13;s15s16;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18591.inp" -scrdir="/scratch/" chk=000220987.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 000220987 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 2 3 4 6 5 7 9 11 12 13 8 18 10 14 10 19 20 21 22 23 15 24 16 25 26 27 28 17 29 17 30 31 1.4595 1.4567 1.7365 1.7435 1.3994 1.4022 1.411 1.4907 1.3966 1.3971 1.3972 1.0983 1.4089 1.4935 1.3902 1.0887 1.0904 1.0995 1.1112 1.0977 1.3988 1.0932 1.3985 1.097 1.0986 1.0989 1.1 1.3992 1.0885 1.399 1.0886 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 9 1 1 12 4 4 8 7 7 10 5 5 10 8 8 9 5 5 5 21 21 22 6 6 15 6 6 16 8 8 8 26 26 27 12 12 17 13 13 17 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 3 4 6 4 6 6 5 7 7 9 11 11 12 13 13 8 18 18 10 14 14 10 19 19 9 20 20 21 22 23 22 23 23 15 24 24 16 25 25 26 27 28 27 28 28 17 29 29 17 30 30 16 31 31 118.6161 109.8338 107.41 107.7518 108.2294 104.0325 122.5833 117.1782 120.2293 118.9529 121.8902 119.1563 120.2679 119.5734 120.1392 120.8338 119.411 119.7515 118.8943 121.0524 120.0522 120.6296 119.5821 119.7874 120.4498 119.6392 119.9104 111.7779 111.7598 112.9422 106.9777 106.9269 106.0563 119.9899 120.4465 119.5614 120.0404 119.9556 120.0018 112.6912 111.5604 111.1702 107.0046 106.7386 107.3692 119.8472 120.0382 120.1132 119.8038 120.0402 120.1541 120.1699 119.8986 119.9307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 6 6 2 2 3 3 4 4 1 1 7 7 1 1 5 5 4 4 11 11 4 4 4 9 9 9 1 1 13 13 1 1 12 12 4 4 18 18 7 7 14 14 7 7 7 10 10 10 5 5 19 19 6 6 24 24 6 6 25 25 12 12 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 7 5 7 5 7 12 13 12 13 12 13 9 11 9 11 8 18 8 18 10 19 10 19 21 22 23 21 22 23 15 24 15 24 16 25 16 25 10 14 10 14 9 20 9 20 26 27 28 26 27 28 8 20 8 20 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -41.8108 137.09 -172.3573 6.5435 72.898 -108.2012 -176.3896 2.0042 -47.2116 131.1821 67.194 -114.4122 -179.9165 -0.1945 1.2152 -179.0627 -179.9898 -0.6863 -1.0617 178.2418 -0.6507 179.6971 179.6195 -0.0327 -73.6582 46.2121 165.7065 106.0633 -134.0664 -14.572 179.5006 0.0344 1.116 -178.3503 -179.5155 -0.0578 -1.1196 178.3381 0.3137 179.9167 -178.9875 0.6155 0.2571 179.9728 -179.35 0.3658 2.8931 123.2939 -116.8884 -177.5085 -57.1076 62.7101 -0.0854 -179.8003 179.5661 -0.1489 -0.4713 179.9573 178.9996 -0.5717 0.4776 179.9802 -178.9799 0.5227 -0.1685 -179.8668 179.4026 -0.2958 0.1653 179.8636 -179.3367 0.3616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 45548 LenC2= 8309 LenP2D= 27096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.41D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00758 0.00886 0.01177 0.01524 0.01599 0.01764 0.01792 0.02021 0.02069 0.02078 0.02091 0.02099 0.02102 0.02104 0.02106 0.02109 0.02116 0.02121 0.02127 0.02159 0.02367 0.07177 0.07264 0.07268 0.07323 0.09986 0.10619 0.13476 0.14329 0.15657 0.15949 0.15995 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16012 0.16019 0.16043 0.16146 0.18802 0.19880 0.21934 0.22023 0.22106 0.22508 0.23503 0.24039 0.24489 0.24974 0.25011 0.25422 0.28707 0.30639 0.32478 0.33163 0.33528 0.33696 0.33770 0.33838 0.33890 0.33926 0.34019 0.34106 0.34460 0.34769 0.34837 0.34980 0.34993 0.35115 0.40121 0.41429 0.41766 0.41863 0.42532 0.44697 0.45620 0.45842 0.45888 0.46377 0.46642 0.48562 0.50691 0.90336 RFO step: Lambda=-1.83167883D-07. 1 2 3 0.00217120 0.00000231 0.00000000 0.00000187 0.00000026 0.00000026 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 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 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 3.09739 3.09819 3.62665 3.59296 2.67073 2.65372 2.68704 2.86645 2.65374 2.65152 2.67589 2.07225 2.68170 2.86853 2.66515 2.07188 2.07293 2.09193 2.08541 2.08332 2.67262 2.06905 2.67361 2.07005 2.08370 2.08986 2.09042 2.67549 2.06933 2.67383 2.06935 2.07016 2.11154 1.92281 1.86126 1.84117 1.86183 1.84917 2.12369 1.98244 2.17600 2.00248 2.17209 2.10858 2.06353 2.05471 2.16272 2.08550 2.07483 2.12271 2.05158 2.11564 2.11591 2.13082 2.06422 2.08814 2.11989 2.08168 2.08159 1.93884 1.93936 1.92865 1.87239 1.87803 1.90454 2.05294 2.10768 2.12227 2.05335 2.09426 2.13504 1.94619 1.94233 1.93916 1.88362 1.87954 1.86974 2.09649 2.08887 2.09776 2.09649 2.08896 2.09770 2.10399 2.08919 2.08991 -0.74660 2.34779 -3.05279 0.04160 1.26017 -1.92862 -2.88597 0.18678 -0.60705 2.46570 1.34877 -1.86167 3.10306 -0.04619 0.01407 -3.13518 -3.10722 0.01652 -0.01447 3.10927 -0.00414 3.14117 -3.13839 0.00693 -1.24142 0.84172 2.95859 1.89208 -2.30797 -0.19110 3.09931 -0.01643 0.03116 -3.08458 -3.09380 0.01344 -0.02531 3.08193 0.00416 3.13536 -3.11907 0.01213 0.00507 3.13820 -3.12613 0.00700 0.06344 2.16773 -2.03349 -3.08893 -0.98463 1.09733 -0.00507 -3.13820 3.13275 -0.00038 -0.01464 3.13948 3.10087 -0.02820 0.00293 3.13578 -3.10345 0.02939 -0.00603 -3.13365 3.12298 -0.00464 0.01207 3.13969 -3.12073 0.00688 -0.00019 -0.00004 0.00011 0.00012 -0.00004 -0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 -0.00026 0.00050 0.00070 -0.00008 -0.00011 -0.00003 0.00017 -0.00002 -0.00018 0.00001 0.00003 -0.00009 0.00004 -0.00002 -0.00002 -0.00005 -0.00007 -0.00007 -0.00008 -0.00006 -0.00002 0.00006 -0.00001 -0.00008 -0.00008 -0.00005 -0.00003 -0.00002 -0.00009 -0.00002 -0.00004 0.00029 -0.00013 0.00001 -0.00005 -0.00006 -0.00009 0.00005 -0.00016 0.00012 -0.00007 0.00006 0.00001 -0.00017 0.00003 0.00016 -0.00007 0.00003 0.00004 0.00002 -0.00011 0.00009 0.00001 0.00009 -0.00010 0.00000 0.00007 -0.00007 -0.00042 -0.00010 -0.00005 0.00035 0.00006 0.00018 -0.00010 -0.00014 0.00024 -0.00010 0.00022 -0.00013 -0.00007 -0.00003 -0.00008 0.00010 0.00003 0.00007 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00001 0.00110 0.00117 0.00087 0.00094 0.00100 0.00107 0.00117 0.00152 0.00149 0.00183 0.00136 0.00170 -0.00027 -0.00024 -0.00034 -0.00031 0.00005 -0.00009 0.00012 -0.00002 0.00031 0.00028 0.00028 0.00025 -0.00073 -0.00064 -0.00051 -0.00070 -0.00061 -0.00048 0.00024 0.00022 -0.00013 -0.00015 -0.00018 -0.00012 0.00018 0.00023 0.00013 -0.00003 0.00028 0.00011 -0.00015 -0.00018 0.00001 -0.00001 0.00155 0.00161 0.00162 0.00138 0.00144 0.00145 -0.00008 -0.00006 -0.00004 -0.00002 0.00005 0.00010 0.00007 0.00011 -0.00015 -0.00009 -0.00021 -0.00015 -0.00003 0.00014 -0.00008 0.00009 0.00008 -0.00009 0.00002 -0.00015 -0.00013 0.00001 0.00039 0.00030 -0.00002 0.00003 0.00004 -0.00009 -0.00005 0.00003 0.00006 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00004 0.00005 0.00000 0.00004 -0.00002 0.00005 0.00002 0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00015 0.00003 -0.00006 -0.00014 0.00006 0.00008 -0.00010 0.00003 0.00000 0.00007 -0.00007 -0.00010 0.00000 0.00009 -0.00003 0.00008 -0.00005 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00017 0.00008 0.00000 -0.00008 -0.00005 -0.00014 -0.00004 0.00004 0.00000 -0.00005 0.00009 -0.00005 0.00005 0.00004 0.00003 -0.00003 -0.00008 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00008 0.00006 0.00007 0.00004 0.00022 0.00020 0.00074 0.00053 0.00063 0.00042 0.00052 0.00032 0.00027 -0.00025 0.00030 -0.00022 0.00000 -0.00017 -0.00003 -0.00019 -0.00032 -0.00033 0.00018 0.00017 -0.00037 -0.00031 -0.00043 -0.00092 -0.00085 -0.00098 -0.00003 0.00005 0.00019 0.00027 -0.00007 -0.00037 -0.00029 -0.00060 -0.00022 -0.00018 -0.00006 -0.00001 0.00020 0.00022 0.00015 0.00018 0.00149 0.00151 0.00154 0.00154 0.00156 0.00159 0.00008 0.00006 0.00009 0.00006 -0.00003 -0.00010 -0.00011 -0.00018 0.00023 0.00006 0.00054 0.00037 -0.00001 -0.00014 0.00006 -0.00007 -0.00009 0.00003 0.00008 0.00021 -0.00074 -0.00025 0.00089 0.00100 -0.00010 -0.00008 0.00001 0.00008 -0.00007 -0.00015 0.00006 -0.00001 -0.00010 0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 0.00010 -0.00003 -0.00003 -0.00006 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 -0.00001 0.00025 0.00002 0.00004 -0.00012 -0.00020 -0.00004 0.00013 -0.00027 0.00014 -0.00007 0.00012 -0.00005 -0.00027 0.00003 0.00025 -0.00010 0.00011 -0.00001 0.00002 -0.00008 0.00006 0.00000 0.00011 -0.00011 0.00001 0.00005 -0.00006 -0.00024 -0.00002 -0.00005 0.00027 0.00001 0.00004 -0.00015 -0.00009 0.00024 -0.00014 0.00031 -0.00018 -0.00002 0.00001 -0.00006 0.00007 -0.00005 0.00005 -0.00001 0.00007 -0.00006 -0.00002 0.00001 0.00002 0.00007 -0.00006 0.00000 0.00118 0.00123 0.00093 0.00098 0.00122 0.00127 0.00191 0.00205 0.00212 0.00226 0.00188 0.00202 0.00000 -0.00049 -0.00004 -0.00053 0.00005 -0.00026 0.00009 -0.00021 -0.00001 -0.00005 0.00046 0.00042 -0.00111 -0.00094 -0.00094 -0.00162 -0.00146 -0.00145 0.00020 0.00027 0.00006 0.00013 -0.00024 -0.00049 -0.00012 -0.00037 -0.00009 -0.00021 0.00022 0.00010 0.00005 0.00005 0.00016 0.00016 0.00304 0.00312 0.00316 0.00292 0.00300 0.00304 0.00000 0.00000 0.00005 0.00005 0.00002 0.00000 -0.00005 -0.00007 0.00008 -0.00003 0.00033 0.00021 -0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00011 0.00006 3.09665 3.09794 3.62754 3.59396 2.67063 2.65365 2.68706 2.86653 2.65367 2.65137 2.67595 2.07224 2.68160 2.86854 2.66516 2.07187 2.07291 2.09189 2.08536 2.08328 2.67262 2.06903 2.67371 2.07002 2.08367 2.08980 2.09042 2.67549 2.06932 2.67376 2.06934 2.07014 2.11180 1.92283 1.86130 1.84105 1.86162 1.84913 2.12382 1.98218 2.17614 2.00241 2.17222 2.10853 2.06326 2.05474 2.16297 2.08540 2.07493 2.12270 2.05160 2.11556 2.11597 2.13082 2.06433 2.08803 2.11990 2.08172 2.08153 1.93860 1.93934 1.92860 1.87266 1.87804 1.90458 2.05279 2.10759 2.12251 2.05321 2.09457 2.13486 1.94617 1.94235 1.93910 1.88369 1.87948 1.86979 2.09648 2.08894 2.09770 2.09647 2.08897 2.09771 2.10406 2.08913 2.08991 -0.74542 2.34902 -3.05186 0.04258 1.26140 -1.92735 -2.88406 0.18883 -0.60494 2.46795 1.35065 -1.85965 3.10306 -0.04668 0.01403 -3.13570 -3.10717 0.01626 -0.01437 3.10906 -0.00415 3.14113 -3.13793 0.00735 -1.24253 0.84077 2.95765 1.89045 -2.30943 -0.19255 3.09951 -0.01616 0.03122 -3.08445 -3.09404 0.01295 -0.02542 3.08157 0.00406 3.13515 -3.11885 0.01224 0.00512 3.13825 -3.12597 0.00716 0.06648 2.17086 -2.03033 -3.08601 -0.98163 1.10037 -0.00506 -3.13820 3.13280 -0.00034 -0.01461 3.13947 3.10082 -0.02827 0.00301 3.13574 -3.10313 0.02961 -0.00608 -3.13365 3.12296 -0.00461 0.01207 3.13963 -3.12062 0.00695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000024 0.008378 0.002171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.162784e-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 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 2 3 4 6 5 7 9 11 12 13 8 18 10 14 10 19 20 21 22 23 15 24 16 25 26 27 28 17 29 17 30 31 1.6391 1.6395 1.9191 1.9013 1.4133 1.4043 1.4219 1.5169 1.4043 1.4031 1.416 1.0966 1.4191 1.518 1.4103 1.0964 1.0969 1.107 1.1035 1.1024 1.4143 1.0949 1.4148 1.0954 1.1026 1.1059 1.1062 1.4158 1.095 1.4149 1.0951 1.0955 -DE/DX = -0.0002|-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 2 2 2 3 3 4 1 1 5 4 4 9 1 1 12 4 4 8 7 7 10 5 5 10 8 8 9 5 5 5 21 21 22 6 6 15 6 6 16 8 8 8 26 26 27 12 12 17 13 13 17 15 15 16 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 3 4 6 4 6 6 5 7 7 9 11 11 12 13 13 8 18 18 10 14 14 10 19 19 9 20 20 21 22 23 22 23 23 15 24 24 16 25 25 26 27 28 27 28 28 17 29 29 17 30 30 16 31 31 120.9825 110.1686 106.6426 105.4912 106.6747 105.9496 121.6786 113.5856 124.6753 114.7339 124.4518 120.8128 118.2314 117.7262 123.9147 119.4906 118.8788 121.6225 117.547 121.2173 121.2329 122.087 118.2712 119.6414 121.4607 119.2713 119.2663 111.0876 111.1174 110.5034 107.2802 107.603 109.122 117.6247 120.7611 121.597 117.6483 119.9921 122.3289 111.5082 111.2875 111.1057 107.9236 107.6895 107.1281 120.1198 119.6835 120.1928 120.1202 119.6888 120.1891 120.5499 119.702 119.7433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 6 6 2 2 3 3 4 4 1 1 7 7 1 1 5 5 4 4 11 11 4 4 4 9 9 9 1 1 13 13 1 1 12 12 4 4 18 18 7 7 14 14 7 7 7 10 10 10 5 5 19 19 6 6 24 24 6 6 25 25 12 12 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 7 5 7 5 7 12 13 12 13 12 13 9 11 9 11 8 18 8 18 10 19 10 19 21 22 23 21 22 23 15 24 15 24 16 25 16 25 10 14 10 14 9 20 9 20 26 27 28 26 27 28 8 20 8 20 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -42.7771 134.5186 -174.9121 2.3836 72.2026 -110.5016 -165.3537 10.7018 -34.7816 141.2739 77.2787 -106.6658 177.7922 -2.6463 0.8062 -179.6324 -178.0305 0.9464 -0.829 178.1479 -0.2374 179.976 -179.8163 0.3971 -71.1281 48.2267 169.5147 108.4081 -132.2371 -10.9491 177.5773 -0.9414 1.7851 -176.7336 -177.2618 0.77 -1.4499 176.5818 0.2382 179.643 -178.7097 0.6951 0.2904 179.8057 -179.1143 0.401 3.6347 124.2019 -116.5104 -176.9825 -56.4152 62.8724 -0.2903 -179.8056 179.4934 -0.0219 -0.8386 179.8787 177.6669 -1.6158 0.1678 179.6667 -177.8148 1.6841 -0.3455 -179.5448 178.9335 -0.2658 0.6918 179.8908 -178.8046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.21359999999987 AuxInfo=1/0/N:14,11,17,15,16,12,13,10,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:31SO1O1C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s4;s7;s5;s8s9;s5;s6;s6;s8;s12;s13;s15s16;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.459533 0.000000 1.456681 2.507723 0.000000 1.736456 2.620179 2.584500 0.000000 2.755158 3.126342 3.894529 1.399413 0.000000 1.743512 2.587057 2.598216 2.742864 3.400445 0.000000 2.684361 3.768145 2.828522 1.402213 2.429078 3.684215 0.000000 4.001114 4.955988 4.218601 2.434499 2.823012 4.863161 1.397216 0.000000 4.047682 4.488612 4.996595 2.420924 1.410964 4.650754 2.788625 2.429521 0.000000 4.531778 5.238251 5.125368 2.796846 2.433517 5.252321 2.416503 1.408876 1.390151 0.000000 3.128291 2.930513 4.526900 2.526763 1.490663 3.444288 3.808528 4.313336 2.502458 3.786362 0.000000 2.728532 3.881457 3.087077 3.308455 4.063645 1.396573 3.823482 4.874789 5.062708 5.404127 4.404142 0.000000 2.719551 2.875571 3.734855 3.761920 4.037905 1.397068 4.908056 6.017359 5.332080 6.183633 3.533336 2.421059 0.000000 5.192967 6.234074 5.070439 3.807644 4.316401 6.049502 2.517008 1.493455 3.793724 2.514508 5.806579 5.846665 7.300368 0.000000 4.028898 5.005384 4.425293 4.577391 5.109329 2.420753 5.112304 6.027913 6.023190 6.427883 5.239229 1.398813 2.797339 6.954857 0.000000 4.023007 4.271554 4.900180 4.915853 5.088949 2.421563 5.968549 6.985965 6.251771 7.096979 4.530609 2.798517 1.398543 8.216847 2.425426 0.000000 4.536723 5.159489 5.177642 5.247542 5.546761 2.793298 6.050858 6.987589 6.555187 7.201698 5.289879 2.421325 2.420344 8.062742 1.399249 1.398999 0.000000 2.797232 4.005130 2.356135 2.164483 3.419317 3.832289 1.098292 2.163670 3.886784 3.415076 4.688805 3.823455 5.162859 2.732122 5.149701 6.211147 6.203069 0.000000 4.919704 5.167495 5.985155 3.407294 2.166275 5.388050 3.877311 3.414521 1.088697 2.149767 2.698119 5.847532 5.864430 4.663085 6.672192 6.687082 7.052711 4.975443 0.000000 5.622059 6.300671 6.176925 3.887264 3.420469 6.295945 3.405120 2.166434 2.152507 1.090422 4.654261 6.368091 7.200708 2.718021 7.312956 8.049687 8.097151 4.316666 2.474733 0.000000 3.260481 3.210099 4.688555 2.954691 2.155755 2.987866 4.249252 4.838234 3.153507 4.380462 1.099544 3.869274 2.829153 6.309570 4.470734 3.606896 4.356508 5.051227 3.320542 5.242688 0.000000 2.880825 2.188994 4.263740 2.785557 2.164444 3.466292 4.130700 4.844534 3.325676 4.507636 1.111154 4.662496 3.419393 6.312392 5.575108 4.584573 5.539847 4.860320 3.598458 5.426215 1.776842 0.000000 4.201719 3.877542 5.577947 3.438851 2.168573 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AuxInfo=1/0/N:14,11,17,15,16,12,13,10,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:31SO1O1C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s4;s7;s5;s8s9;s5;s6;s6;s8;s12;s13;s15s16;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639066 0.000000 1.639492 2.853265 0.000000 1.919142 2.922114 2.837568 0.000000 2.920489 3.392239 4.163341 1.413292 0.000000 1.901313 2.843693 2.844610 3.050158 3.685250 0.000000 2.794960 4.009884 2.934179 1.404290 2.495534 3.958196 0.000000 4.144684 5.221013 4.329268 2.436175 2.906330 5.180444 1.416021 0.000000 4.200873 4.743731 5.208978 2.387657 1.421923 4.953582 2.810542 2.468199 0.000000 4.677800 5.494600 5.278375 2.763861 2.478199 5.567701 2.424379 1.419097 1.410337 0.000000 3.302123 3.190435 4.852980 2.593023 1.516859 3.683099 3.900537 4.422984 2.555849 3.863866 0.000000 2.848342 4.119224 3.165896 3.673781 4.460479 1.404298 4.183878 5.318483 5.514871 5.874485 4.736858 0.000000 2.840090 3.052457 4.025010 3.969592 4.206574 1.403126 5.104333 6.251367 5.530142 6.402129 3.665148 2.477826 0.000000 5.334979 6.497337 5.124495 3.837778 4.424210 6.370938 2.556831 1.517959 3.861525 2.559678 5.940783 6.288038 7.555012 0.000000 4.162817 5.236874 4.528896 4.940208 5.519609 2.411240 5.488782 6.511122 6.518995 6.950106 5.583422 1.414291 2.844590 7.452676 0.000000 4.157571 4.453411 5.160351 5.165094 5.322412 2.410988 6.216081 7.290578 6.536697 7.402467 4.720647 2.844722 1.414815 8.543701 2.458258 0.000000 4.676254 5.368522 5.362578 5.561030 5.883208 2.776027 6.372163 7.397259 6.968899 7.638048 5.572046 2.452417 2.452114 8.493616 1.415810 1.414931 0.000000 2.817417 4.166652 2.325373 2.159161 3.464133 4.019265 1.096588 2.199077 3.905861 3.436902 4.752003 4.065990 5.301176 2.801553 5.417322 6.390930 6.435377 0.000000 5.083896 5.421111 6.221294 3.387173 2.168123 5.692441 3.906857 3.454517 1.096394 2.172698 2.739052 6.312830 6.065406 4.731536 7.194353 6.985476 7.492810 5.002198 0.000000 5.774476 6.556046 6.326402 3.860693 3.460223 6.620662 3.421745 2.177013 2.169094 1.096947 4.724730 6.863570 7.428112 2.763672 7.876285 8.373832 8.568557 4.354923 2.488847 0.000000 3.399106 3.460108 4.975170 3.002621 2.175920 3.171278 4.316896 4.934183 3.216046 4.458271 1.107002 4.157206 2.943805 6.429784 4.786905 3.795608 4.630144 5.083135 3.389837 5.321511 0.000000 3.037654 2.410182 4.613169 2.860953 2.173672 3.670496 4.215827 4.937764 3.350470 4.559954 1.103549 4.920148 3.524752 6.430316 5.832160 4.728013 5.748418 4.918605 3.611007 5.470970 1.780177 0.000000 4.382907 4.146782 5.906811 3.477742 2.165111 4.744014 4.655962 4.906632 2.646801 4.053329 1.102446 5.753824 4.608401 6.394536 6.510999 5.538475 6.412745 5.602968 2.372923 4.717564 1.782973 1.797298 0.000000 2.956392 4.464250 2.779628 3.565226 4.583237 2.177990 3.697677 4.807073 5.488110 5.582554 5.180288 1.094893 3.460570 5.574396 2.195827 3.938830 3.454444 3.379005 6.396107 6.541029 4.771838 5.399597 6.199231 0.000000 2.928873 2.535723 4.296151 4.072829 4.131948 2.169187 5.343737 6.474305 5.507413 6.512998 3.315758 3.455676 1.095425 7.854161 3.938914 2.204378 3.459248 5.620304 5.955316 7.538033 2.763324 2.903399 4.191566 4.342230 0.000000 5.230836 6.496563 4.688473 4.062997 4.940211 6.277677 2.663513 2.178841 4.646447 3.475082 6.436940 6.071242 7.562214 1.102645 7.261052 8.539769 8.404203 2.450448 5.608789 3.831570 6.859983 6.820138 7.031393 5.227822 7.926334 0.000000 6.062639 7.306375 5.911919 4.500419 4.938067 6.850473 3.312331 2.178565 4.209358 2.863813 6.426734 6.615070 8.020122 1.105907 7.642672 8.881130 8.708238 3.609776 4.954971 2.784552 6.810238 7.055515 6.808384 5.895598 8.407623 1.785891 0.000000 5.983487 6.963564 5.781716 4.463974 4.924054 7.207551 3.266608 2.176510 4.227594 2.903303 6.411487 7.249960 8.343415 1.106205 8.460642 9.410405 9.457180 3.530045 4.986395 2.863318 7.041269 6.834616 6.757697 6.564322 8.533699 1.783473 1.779691 0.000000 5.023545 6.222852 5.147702 5.667938 6.308187 3.408901 6.008229 6.936253 7.178532 7.455364 6.511554 2.175593 3.939577 7.707636 1.095043 3.449624 2.182438 5.849190 7.873103 8.316635 5.725703 6.833827 7.413088 2.530436 5.033749 7.445854 7.785164 8.764279 0.000000 5.015631 5.027511 6.109566 6.012888 6.001406 3.408477 7.153929 8.195837 7.207997 8.191115 5.164035 3.939674 2.176131 9.503838 3.449734 1.095055 2.181616 7.387323 7.533876 9.137973 4.210427 5.104821 5.849458 5.033598 2.543272 9.551226 9.841782 10.338272 4.353146 0.000000 5.771587 6.422230 6.414974 6.610561 6.866945 3.871507 7.395039 8.364479 7.892494 8.565766 6.495453 3.442372 3.442477 9.425189 2.177519 2.177174 1.095480 7.458044 8.351947 9.451973 5.493054 6.709075 7.260544 4.360060 4.367400 9.337640 9.564584 10.415084 2.509326 2.509080 0.000000 0.6868645 0.2733117 0.2634760 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= 201 201 202 203 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 45548 LenC2= 8201 LenP2D= 26442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.19D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1088.61079962932 -1088.58197733749 0.028822291831 -1089.01792281119 -0.435945473700 -1089.03128225396 -0.013359442766 -1089.17494075337 -0.143658499407 -1089.18154045658 -0.006599703210 -1089.18222368531 -0.000683228730 -1089.18238095207 -0.000157266766 -1089.18238795741 -0.000007005333 -1089.18213722967 0.000250727736 -1089.18213814586 -0.000000916187 -1089.18213792536 0.000000220494 -1089.18213834882 -0.000000423462 -1089.18213836029 -0.000000011470 -1089.18213836170 -0.000000001405 -1089.18213836193 -0.000000000226 -1089.18213836194 -0.000000000012 -1089.18213836191 0.000000000030 -1089.18213836 18 1.086589887935e+03 -5.237330743838e+03 1.720199281030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38281419e-01 -6.80894715e-01 2.36993652e+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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001768693 -0.022058548 0.094566695 0.013917345 0.168902891 -0.048116791 -0.005295733 -0.125515299 -0.129424815 -0.051226899 -0.015862184 0.032673351 0.000365884 0.012204907 0.008087713 0.043445578 -0.010047268 0.036041470 0.005256446 -0.007801347 -0.009891513 -0.003572992 -0.001793623 0.001280719 0.001721393 0.002628420 -0.000541383 -0.004693344 -0.004522071 0.001295401 0.007517903 0.021942708 -0.002581609 -0.008065656 -0.012361912 -0.003264929 -0.002273602 0.017377996 -0.005161270 -0.005946044 -0.009837556 -0.004348155 0.000046575 -0.007126283 0.001387197 0.005134603 0.003922988 0.001110614 0.009015425 -0.001490179 0.007017064 0.000794938 0.001606361 0.000777873 0.000354953 0.004002855 0.002656369 -0.003646577 -0.001345687 0.002119908 0.004691283 -0.000994539 0.001828256 0.000118556 -0.004299752 0.004064627 -0.004128540 -0.001331504 0.004589394 -0.001822904 -0.000994558 -0.001088435 -0.001838310 -0.001277183 -0.000673509 0.002369680 -0.000811282 -0.002392650 -0.001422887 -0.002284475 0.004060549 -0.004377819 0.000689151 -0.000207697 0.000138604 -0.004127131 0.001134435 0.002411670 0.003345462 0.000754338 0.002779165 -0.000741356 0.002246786 0.168902891 0.029776250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.25721233657 -1089.25723545313 -0.000023116565 -1089.25723371093 0.000001742205 -1089.25723568029 -0.000001969363 -1089.25723570690 -0.000000026616 -1089.25723571274 -0.000000005838 -1089.25723571273 0.000000000011 -1089.25723571276 -0.000000000033 -1089.25723571272 0.000000000048 -1089.25723571 9 1.084675365327e+03 -5.124338739136e+03 1.665231718313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.284161 -18.752560 -18.751997 -9.958329 -9.952413 -9.942498 -9.937325 -9.935033 -9.933149 -9.932954 -9.932556 -9.932079 -9.922549 -9.922295 -9.920929 -9.902189 -9.898688 -7.876112 -5.895954 -5.894101 -5.893171 -0.956401 -0.865102 -0.806487 -0.803856 -0.732948 -0.717639 -0.703266 -0.700204 -0.664362 -0.638963 -0.604973 -0.573694 -0.568021 -0.553684 -0.529276 -0.491934 -0.459358 -0.445315 -0.437389 -0.431129 -0.421429 -0.412928 -0.402105 -0.399368 -0.388837 -0.382711 -0.378374 -0.371293 -0.364482 -0.352627 -0.343560 -0.339602 -0.330514 -0.326244 -0.320418 -0.317993 -0.258961 -0.252601 -0.247964 -0.240510 -0.230582 -0.227996 -0.226321 -0.223577 -0.080957 -0.066110 -0.062512 -0.059527 -0.049763 -0.000070 0.004845 0.012716 0.078124 0.079866 0.086459 0.093728 0.099614 0.111745 0.115307 0.122668 0.127348 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22.529749 22.536647 22.568665 22.610888 22.622029 22.636905 22.651509 22.673074 22.688024 22.749787 22.785745 41.447949 41.466437 191.731602 121.097980 29.119202 29.119011 15.953594 15.952856 15.955832 15.954854 15.954642 15.956338 15.956110 15.955899 15.956283 15.953151 15.954875 15.954854 15.955986 15.955259 18.406222 17.468357 17.474263 17.475979 2.573445 2.833288 1.551781 1.506690 1.597193 1.831367 1.626398 1.650855 1.412697 2.252383 1.567350 1.490290 1.525985 1.515076 1.635777 1.289159 1.366910 1.328856 1.475645 1.452195 1.799952 1.445497 1.200568 1.297827 0.968164 2.430372 0.945198 1.357722 1.121373 1.018641 1.410715 1.259652 1.378645 1.473196 1.094541 1.429269 1.189337 1.161447 1.297837 2.115680 1.930165 2.154794 1.692228 2.149976 1.848780 1.842723 1.491219 2.582327 1.450462 2.642403 2.640354 2.672028 1.795529 1.681264 1.168755 1.152099 1.331187 1.218210 1.166628 1.155549 1.158849 1.207885 1.282493 1.230132 1.146350 1.284922 1.203853 0.985021 1.048405 1.283916 0.933317 1.150907 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57.385923 105.854478 105.851978 495.494789 1.084675365327D+03 PT2340.100S Tue Dec 5 05:35:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1.009604 -0.579580 -0.563817 -0.270081 0.526339 -0.064625 -0.489870 0.504611 -0.401354 -0.362520 -0.880955 -0.214228 -0.290155 -0.819409 -0.213063 -0.219536 -0.223097 0.298239 0.247114 0.242076 0.252703 0.294948 0.230754 0.261434 0.294849 0.234829 0.230701 0.236677 0.242066 0.244813 0.240531 0.00000 -9.94250 -9.93733 -9.93503 -9.93315 -9.93295 -9.93256 -9.93208 -9.92255 -9.92230 -9.92093 -9.90219 -9.89869 -7.87611 -5.89595 -5.89410 -5.89317 -0.95640 -0.86510 -0.80649 -0.80386 -0.73295 -0.71764 -0.70327 -0.70020 -0.66436 -0.63896 -0.60497 -0.57369 -0.56802 -0.55368 -0.52928 -0.49193 -0.45936 -0.44532 -0.43739 -0.43113 -0.42143 -0.41293 -0.40210 -0.39937 -0.38884 -0.38271 -0.37837 -0.37129 -0.36448 -0.35263 -0.34356 -0.33960 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74102 1.22739 0.97789 1.00492 1.12049 0.66864 1.79805 1.79640 1.79709 0.20952 0.20792 0.20926 0.70915 0.70518 0.69879 0.53667 0.28253 0.47015 1.13286 0.85893 0.97721 1.01734 1.24565 0.83408 1.18316 0.50727 0.30261 0.48335 1.13285 0.85891 0.97824 1.01305 1.24929 0.95599 1.05821 0.50583 0.37107 0.41621 1.17447 0.81372 0.74419 0.61558 0.79557 0.91804 0.84296 0.11668 0.10470 0.07761 1.17442 0.81395 0.75834 0.39476 0.87417 0.86676 0.83075 -0.08149 -0.04072 -0.06309 1.17448 0.81390 0.74973 0.56013 0.80785 0.94129 0.81185 0.08612 -0.05086 0.13326 1.17437 0.81393 0.75159 0.58475 0.86979 0.88265 0.86876 0.07826 0.20218 0.23077 1.17443 0.81403 0.75866 0.39126 0.86526 0.86524 0.83890 -0.08309 -0.05469 -0.03533 1.17441 0.81404 0.75487 0.54250 0.86940 0.88822 0.85048 0.09357 0.18432 0.21455 1.17441 0.81404 0.75418 0.55292 0.89176 0.87084 0.84518 0.20676 0.08849 0.15553 1.17416 0.81429 0.71943 0.74996 0.91635 0.88063 0.94669 0.21121 0.17224 0.24921 1.17439 0.81407 0.75660 0.53269 0.87547 0.92671 0.80844 0.11348 0.08656 0.14518 1.17439 0.81406 0.75620 0.54958 0.85798 0.95168 0.80391 0.02650 0.18932 0.15040 1.17419 0.81433 0.72344 0.73199 0.91468 0.88870 0.93055 0.21288 0.17696 0.23474 1.17443 0.81415 0.75818 0.52351 0.85678 0.94097 0.80223 0.04872 0.12521 0.16408 1.17442 0.81415 0.75718 0.52872 0.86831 0.93003 0.80296 0.11774 0.05446 0.17432 1.17444 0.81417 0.75927 0.52865 0.88063 0.90906 0.80664 0.16651 -0.02734 0.20555 0.50431 0.18909 0.51507 0.24665 0.51498 0.24952 0.50709 0.24572 0.50111 0.21512 0.51127 0.26249 0.50842 0.21683 0.50584 0.20000 0.51067 0.25441 0.50756 0.26220 0.50683 0.25663 0.51408 0.24575 0.51423 0.24424 0.51458 0.24847 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 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.838940 -0.542460 -0.539650 -0.203526 0.472154 -0.027744 -0.457052 0.465335 -0.386349 -0.354106 -0.834183 -0.233606 -0.274025 -0.802439 -0.208261 -0.222290 -0.217573 0.306598 0.238283 0.235499 0.247192 0.283774 0.226237 0.274746 0.294157 0.234928 0.230235 0.236540 0.240168 0.241524 0.236954 0.00000 -1.49595553e-01 -5.65017388e-01 2.48678200e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3802 -1.4361 6.3208 6.4930 -85.5875 -101.9088 -121.6208 2.9876 4.8007 4.9132 17.4515 1.1302 -18.5818 2.9876 4.8007 4.9132 8.1186 -16.2970 66.1410 3.6350 -17.6666 53.8373 -9.4430 -0.2505 31.1223 -9.3392 -3776.5706 -1186.2884 -1073.1988 -81.3815 63.3150 -175.3002 -9.4783 -24.0379 -34.0190 -807.5705 -804.5182 -388.2783 -10.7815 9.5775 -71.7503 0 -1089.2572357 6.723E-9 5.321E-5 12.9747909,0.8403082,-13.8150992,2.2212114,3.5692356,3.6528457 C01 [X(C14H14O2S1)] -0.1495956 -0.5650174 2.486782 @ -0.000001324 0.000184136 -0.000244084 -0.000005549 -0.000175680 0.000067834 0.000001582 0.000031691 0.000035379 -0.000152487 0.000008519 0.000124232 0.000032835 -0.000005896 -0.000056158 0.000186061 -0.000040484 0.000133916 0.000066833 -0.000003131 -0.000049219 -0.000023633 0.000018576 0.000032349 -0.000000455 0.000007766 0.000019848 0.000010813 -0.000039949 -0.000017950 -0.000014622 -0.000045879 0.000018798 -0.000046177 0.000026316 -0.000036898 -0.000086001 0.000001462 -0.000037286 0.000016019 0.000003721 0.000010055 0.000019943 0.000010551 0.000014651 0.000022474 -0.000004347 0.000030997 -0.000020338 0.000017907 -0.000013920 -0.000008233 -0.000000148 0.000000358 -0.000012794 -0.000021300 -0.000007180 0.000005816 -0.000008649 -0.000007924 -0.000020285 0.000003341 0.000004381 -0.000009759 0.000008685 0.000003200 -0.000000294 0.000006747 -0.000015257 0.000012648 0.000008850 0.000001969 0.000013473 0.000005509 0.000009462 0.000002470 -0.000011670 0.000002212 0.000000618 0.000001855 -0.000018464 0.000014421 -0.000012895 -0.000023293 0.000008106 0.000015465 0.000005718 -0.000006951 0.000001013 0.000007459 -0.000005210 0.000007916 0.000004816 232.21359999999987 AuxInfo=1/0/N:14,11,17,15,16,12,13,10,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:31SO1O1C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s4;s7;s5;s8s9;s5;s6;s6;s8;s12;s13;s15s16;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000220987 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.21359999999987 0 1 AuxInfo=1/0/N:14,11,17,15,16,12,13,10,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:31SO1O1C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s4;s7;s5;s8s9;s5;s6;s6;s8;s12;s13;s15s16;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15304.inp" -scrdir="/scratch/" chk=000220987-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 000220987 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000349 0.000072 0.135442 0.026850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.302961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.1744174362 206 476 206 65 65 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 31 31 31 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 0 232.21359999999987 AuxInfo=1/0/N:14,11,17,15,16,12,13,10,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:31SO1O1C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s4;s7;s5;s8s9;s5;s6;s6;s8;s12;s13;s15s16;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639065 0.000000 1.639492 2.853265 0.000000 1.919143 2.922114 2.837568 0.000000 2.920489 3.392239 4.163340 1.413292 0.000000 1.901313 2.843693 2.844609 3.050158 3.685250 0.000000 2.794960 4.009884 2.934179 1.404291 2.495534 3.958196 0.000000 4.144684 5.221013 4.329268 2.436175 2.906329 5.180444 1.416021 0.000000 4.200873 4.743731 5.208978 2.387656 1.421922 4.953581 2.810543 2.468199 0.000000 4.677800 5.494600 5.278374 2.763861 2.478198 5.567700 2.424379 1.419096 1.410337 0.000000 3.302123 3.190436 4.852980 2.593023 1.516860 3.683099 3.900538 4.422984 2.555848 3.863865 0.000000 2.848342 4.119223 3.165895 3.673780 4.460479 1.404297 4.183878 5.318483 5.514871 5.874485 4.736858 0.000000 2.840090 3.052457 4.025010 3.969593 4.206574 1.403126 5.104333 6.251367 5.530142 6.402129 3.665149 2.477826 0.000000 5.334980 6.497337 5.124495 3.837778 4.424209 6.370938 2.556832 1.517960 3.861526 2.559677 5.940783 6.288038 7.555012 0.000000 4.162818 5.236875 4.528896 4.940208 5.519609 2.411241 5.488782 6.511122 6.518995 6.950106 5.583422 1.414292 2.844591 7.452677 0.000000 4.157571 4.453411 5.160350 5.165094 5.322412 2.410988 6.216080 7.290577 6.536697 7.402466 4.720647 2.844722 1.414814 8.543701 2.458257 0.000000 4.676255 5.368523 5.362578 5.561030 5.883208 2.776028 6.372163 7.397259 6.968899 7.638048 5.572046 2.452418 2.452115 8.493616 1.415810 1.414930 0.000000 2.817418 4.166652 2.325373 2.159161 3.464133 4.019265 1.096588 2.199077 3.905861 3.436903 4.752003 4.065990 5.301177 2.801554 5.417322 6.390929 6.435378 0.000000 5.083896 5.421111 6.221294 3.387173 2.168124 5.692441 3.906857 3.454517 1.096393 2.172698 2.739053 6.312830 6.065407 4.731535 7.194353 6.985476 7.492811 5.002198 0.000000 5.774477 6.556047 6.326402 3.860693 3.460223 6.620662 3.421746 2.177013 2.169095 1.096948 4.724730 6.863570 7.428113 2.763672 7.876285 8.373832 8.568558 4.354924 2.488846 0.000000 3.399106 3.460108 4.975169 3.002621 2.175920 3.171278 4.316895 4.934182 3.216046 4.458270 1.107002 4.157205 2.943806 6.429784 4.786905 3.795608 4.630144 5.083135 3.389837 5.321510 0.000000 3.037654 2.410182 4.613168 2.860953 2.173673 3.670496 4.215827 4.937763 3.350470 4.559953 1.103549 4.920147 3.524752 6.430316 5.832160 4.728013 5.748418 4.918605 3.611007 5.470970 1.780178 0.000000 4.382907 4.146783 5.906811 3.477743 2.165112 4.744014 4.655963 4.906632 2.646801 4.053329 1.102446 5.753824 4.608402 6.394536 6.511000 5.538476 6.412746 5.602969 2.372923 4.717563 1.782974 1.797298 0.000000 2.956393 4.464250 2.779627 3.565226 4.583237 2.177990 3.697677 4.807074 5.488110 5.582554 5.180289 1.094893 3.460570 5.574396 2.195827 3.938829 3.454444 3.379005 6.396108 6.541030 4.771838 5.399596 6.199232 0.000000 2.928872 2.535724 4.296151 4.072829 4.131948 2.169187 5.343737 6.474305 5.507413 6.512998 3.315758 3.455675 1.095425 7.854161 3.938913 2.204378 3.459248 5.620304 5.955316 7.538033 2.763324 2.903400 4.191566 4.342230 0.000000 5.230837 6.496563 4.688473 4.062997 4.940211 6.277677 2.663513 2.178842 4.646448 3.475083 6.436940 6.071241 7.562214 1.102646 7.261052 8.539769 8.404203 2.450448 5.608789 3.831571 6.859982 6.820138 7.031393 5.227822 7.926334 0.000000 6.062640 7.306375 5.911919 4.500419 4.938067 6.850473 3.312331 2.178566 4.209358 2.863813 6.426734 6.615070 8.020123 1.105907 7.642672 8.881129 8.708238 3.609776 4.954970 2.784552 6.810237 7.055515 6.808384 5.895598 8.407623 1.785891 0.000000 5.983488 6.963565 5.781716 4.463974 4.924054 7.207551 3.266608 2.176510 4.227595 2.903303 6.411487 7.249960 8.343416 1.106205 8.460642 9.410405 9.457181 3.530045 4.986395 2.863319 7.041268 6.834616 6.757697 6.564323 8.533699 1.783474 1.779692 0.000000 5.023545 6.222852 5.147702 5.667939 6.308187 3.408901 6.008229 6.936253 7.178532 7.455364 6.511555 2.175594 3.939577 7.707636 1.095042 3.449623 2.182438 5.849190 7.873103 8.316635 5.725703 6.833827 7.413088 2.530435 5.033749 7.445853 7.785164 8.764279 0.000000 5.015632 5.027512 6.109566 6.012889 6.001407 3.408478 7.153930 8.195837 7.207997 8.191115 5.164036 3.939674 2.176131 9.503838 3.449734 1.095055 2.181615 7.387324 7.533877 9.137973 4.210427 5.104822 5.849458 5.033598 2.543272 9.551226 9.841782 10.338272 4.353146 0.000000 5.771587 6.422230 6.414973 6.610562 6.866945 3.871507 7.395038 8.364478 7.892494 8.565766 6.495453 3.442372 3.442477 9.425189 2.177519 2.177173 1.095479 7.458044 8.351948 9.451973 5.493054 6.709076 7.260545 4.360060 4.367399 9.337640 9.564583 10.415084 2.509326 2.509080 0.000000 C14H14O2S 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 0 232.21359999999987 AuxInfo=1/0/N:14,11,17,15,16,12,13,10,9,7,8,5,6,4,2,3,1/E:(4,5)(6,7)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:31SO1O1C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s4;s7;s5;s8s9;s5;s6;s6;s8;s12;s13;s15s16;s7;s9;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6868645 0.2733117 0.2634760 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= 45548 LenC2= 8201 LenP2D= 26442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.19D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1088.64125543748 -1088.11982743520 0.521428002285 -1088.88952093236 -0.769693497156 -1088.48782731707 0.401693615286 -1089.22671718901 -0.738889871935 -1089.20514150689 0.021575682119 -1089.24858863282 -0.043447125930 -1089.25704156476 -0.008452931946 -1089.25720853901 -0.000166974252 -1089.25725160634 -0.000043067323 -1089.25725813858 -0.000006532241 -1089.25717985422 0.000078284352 -1089.25717942856 0.000000425670 -1089.25718033876 -0.000000910204 -1089.25718050343 -0.000000164673 -1089.25718067657 -0.000000173134 -1089.25718068455 -0.000000007984 -1089.25718068513 -0.000000000583 -1089.25718068521 -0.000000000072 -1089.25718068522 -0.000000000017 -1089.25718069 20 1.084675568658e+03 -5.124338994144e+03 1.665231827365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747195. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 4.02D+02 6.23D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 1.73D+02 2.73D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 5.27D-01 9.48D-02. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 3.05D-04 1.71D-03. 69 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 5.94D-08 1.96D-05. 10 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 3.96D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 9.67D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.694 -16.865 175.505 2.700 0.724 132.717 369.229 -61.220 417.281 -1.715 3.051 269.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065.500S Tue Dec 5 05:44:38 2017 -88.28416 -18.75255 -18.75199 -9.95831 -9.95243 -9.94252 -9.93731 -9.93502 -9.93316 -9.93294 -9.93255 -9.93207 -9.92256 -9.92231 -9.92094 -9.90219 -9.89869 -7.87611 -5.89595 -5.89410 -5.89317 -0.95640 -0.86510 -0.80647 -0.80386 -0.73295 -0.71764 -0.70326 -0.70021 -0.66436 -0.63896 -0.60498 -0.57369 -0.56802 -0.55369 -0.52927 -0.49192 -0.45936 -0.44532 -0.43739 -0.43113 -0.42143 -0.41293 -0.40210 -0.39937 -0.38884 -0.38271 -0.37838 -0.37130 -0.36448 -0.35261 -0.34356 -0.33960 -0.33051 -0.32625 -0.32043 -0.31800 -0.25896 -0.25260 -0.24796 -0.24051 -0.23058 -0.22799 -0.22632 -0.22357 -0.08095 -0.06611 -0.06251 -0.05953 -0.04977 -0.00006 0.00484 0.01274 0.07813 0.07987 0.08646 0.09372 0.09962 0.11175 0.11532 0.12267 0.12735 0.12873 0.13923 0.14271 0.14732 0.15486 0.16404 0.17268 0.17366 0.18008 0.19960 0.20439 0.21149 0.23070 0.23359 0.23871 0.24251 0.25524 0.26309 0.26519 0.27524 0.28398 0.29692 0.30310 0.30656 0.31799 0.32662 0.33227 0.34417 0.34601 0.35145 0.35447 0.36222 0.36581 0.37390 0.38089 0.38680 0.39257 0.39743 0.39887 0.40523 0.40823 0.41491 0.42346 0.42774 0.43434 0.44967 0.46099 0.47683 0.49941 0.51083 0.51348 0.54508 0.55281 0.57193 0.57703 0.59147 0.60058 0.61156 0.61290 0.62628 0.64618 0.65588 0.68261 0.69913 0.70086 0.72759 0.74467 0.77223 0.78334 0.80211 0.82026 0.82364 0.85628 0.86762 0.88444 0.90250 0.92671 0.94798 0.95208 0.97238 0.98863 0.99968 1.00373 1.02035 1.03739 1.06147 1.06675 1.09374 1.09983 1.11060 1.13914 1.15921 1.16979 1.19661 1.22663 1.26135 1.29947 1.30489 1.31930 1.43003 1.45054 1.48632 1.56637 5.09071 5.12709 5.19997 7.47300 22.26118 22.28814 22.51301 22.52976 22.53664 22.56865 22.61090 22.62203 22.63690 22.65152 22.67306 22.68801 22.74980 22.78573 41.44796 41.46644 191.73160 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 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.839029 -0.542518 -0.539653 -0.203627 0.471985 -0.027356 -0.456787 0.465304 -0.386273 -0.354102 -0.834066 -0.233629 -0.274321 -0.802469 -0.208261 -0.222311 -0.217581 0.306488 0.238247 0.235463 0.247154 0.283749 0.226210 0.274745 0.294205 0.234938 0.230245 0.236553 0.240172 0.241524 0.236943 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 S O O C C C C C C C C C C C C C C 0.839029 -0.542518 -0.539653 -0.203627 0.471985 -0.027356 -0.150299 0.465304 -0.148025 -0.118640 -0.076954 0.041115 0.019884 -0.100733 0.031911 0.019213 0.019362 0.00000 1.69729350e-01 1.58239083e-01 -2.54393232e+00 2.24694214e+02 -1.68645979e+01 1.75505309e+02 2.69980923e+00 7.23943396e-01 1.32716736e+02 -11.0718 -9.3046 0.0013 0.0022 0.0023 6.9760 28.0015 37.3619 40.3779 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8144 37.1918 40.2064 53.9395 121.8302 133.1603 146.5464 156.1179 167.4558 199.8813 230.0501 240.5187 255.8552 306.2687 311.9796 341.7963 385.6065 403.1313 425.9645 444.0801 453.9296 472.5276 511.6280 560.0152 603.2175 654.0828 664.3994 693.0847 712.5451 732.5934 761.9738 782.6223 830.4708 844.9485 853.0533 910.7443 922.2037 936.4435 970.9013 975.9956 979.9196 984.7656 1005.3901 1008.9078 1012.1526 1019.9827 1048.6198 1049.8854 1055.0386 1077.0993 1153.2203 1173.0895 1178.0385 1211.3147 1224.4179 1274.6983 1302.3736 1350.9917 1383.2737 1399.3314 1400.0099 1405.9731 1434.9200 1453.5517 1465.2567 1469.7186 1472.1066 1485.7901 1490.6697 1560.8657 1578.4052 1603.6021 1622.8442 2981.0139 2981.4697 3059.2575 3064.5814 3093.2961 3099.3429 3120.1647 3132.1070 3135.0458 3144.0559 3144.6513 3153.3310 3162.3500 3172.7586 3.3978 4.2381 1.1383 3.9706 3.5782 1.8292 2.4435 3.5693 3.3904 4.8527 6.3232 7.3558 6.4754 3.2014 3.4402 5.8443 8.0770 2.8477 4.5128 3.4500 4.4159 4.0253 4.8631 3.8693 6.4776 7.1411 7.2456 2.3272 3.1899 4.4026 1.5089 10.6907 1.2679 6.1545 1.2463 7.8643 1.4076 1.3723 1.3583 1.6906 4.4452 1.3885 1.3502 4.0335 1.6943 1.9625 2.1030 1.5813 1.5228 1.5547 1.3141 1.0588 1.1233 1.6312 6.6683 1.4306 1.3033 3.6867 8.3115 1.8044 1.9558 1.2120 2.2288 2.0220 1.0730 1.1052 1.0459 1.1037 2.9715 4.7582 5.7999 6.8866 7.1916 1.0376 1.0387 1.0976 1.0946 1.0988 1.1003 1.0874 1.0912 1.0856 1.0969 1.0882 1.0924 1.0967 1.1015 0.0015 0.0035 0.0011 0.0068 0.0313 0.0191 0.0309 0.0513 0.0560 0.1142 0.1972 0.2507 0.2497 0.1769 0.1973 0.4023 0.7076 0.2727 0.4824 0.4009 0.5361 0.5295 0.7500 0.7150 1.3887 1.8000 1.8844 0.6586 0.9542 1.3921 0.5162 3.8580 0.5152 2.5888 0.5344 3.8433 0.7053 0.7090 0.7544 0.9488 2.5149 0.7934 0.8041 2.4190 1.0226 1.2030 1.3624 1.0270 0.9987 1.0627 1.0296 0.8585 0.9185 1.4101 5.8901 1.3696 1.3025 3.9645 9.3701 2.0817 2.2586 1.4116 2.7038 2.5171 1.3573 1.4066 1.3354 1.4355 3.8903 6.8301 8.5135 10.4339 11.1591 5.4325 5.4399 6.0525 6.0570 6.1943 6.2275 6.2375 6.3073 6.2864 6.3883 6.3400 6.4001 6.4617 6.5330 0.3241 0.7181 0.1510 0.8752 2.2777 0.8856 2.0817 2.4953 0.2664 1.6391 7.0721 5.5339 2.4573 1.3777 0.1286 1.8203 15.5192 0.0216 32.3166 2.6501 3.6036 59.2517 113.2740 3.6325 0.0199 2.4520 6.9563 35.9342 5.0412 2.9158 81.9390 54.3134 25.4740 2.9274 0.7169 73.3885 6.1342 1.7225 0.1527 5.4658 0.7720 0.1928 0.3152 1.2179 0.5901 3.0607 27.2162 1.0319 21.5463 5.0857 15.0000 0.2921 6.5472 10.3294 1.2208 4.9951 4.2071 5.9982 3.8933 9.9607 2.0246 15.3215 16.2976 16.1698 10.2295 5.7526 15.3130 41.4753 50.0391 4.6338 4.0963 0.2929 6.7923 30.7393 18.4250 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