Gaussian 09 GINC-KIMIK2072 CBGUSER 000005325 EM64L-G09RevD.01 14-Apr-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 252.20829999999984 0 1 AuxInfo=1/0/N:18,12,13,9,10,16,17,15,11,8,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:30SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s7;s9s11;s10s11;s4s5s6;s5;s15;s6s16;s15;s4;s9;s10;s12;s13;s16;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12278.inp" -scrdir="/scratch/" chk=000005325.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005325 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 18 18 2 3 4 8 14 19 14 15 14 17 11 29 30 9 10 12 20 13 21 12 13 22 23 16 18 17 24 25 26 27 28 1.4581 1.4578 1.7229 1.7459 1.4382 1.0284 1.3416 1.3491 1.3415 1.3492 1.4105 1.0114 1.0113 1.3949 1.395 1.3949 1.0864 1.3947 1.0863 1.3946 1.395 1.087 1.087 1.3801 1.4921 1.3799 1.0825 1.0847 1.0952 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 14 14 14 11 11 29 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 5 5 16 15 15 17 6 6 16 15 15 15 26 26 27 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 8 4 8 8 14 19 19 15 17 29 30 30 9 10 10 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 5 6 6 16 18 18 17 24 24 16 25 25 26 27 28 27 28 28 118.8019 108.0862 107.7383 109.5466 108.6711 102.8103 118.0759 114.9498 112.8643 114.5218 114.5244 120.0292 120.0329 119.9373 119.997 120.0118 119.9911 120.0049 121.2863 118.707 119.9987 121.2974 118.7039 120.0169 119.9872 119.9959 120.0034 119.3133 120.6832 120.0059 119.3082 120.6858 116.0801 116.1003 127.8196 123.7508 116.7211 119.5281 115.6367 122.7532 121.61 123.7467 115.2885 120.9648 111.0448 110.3419 110.3699 107.9347 107.9657 109.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 19 19 15 15 14 14 17 17 14 14 29 29 30 30 1 1 10 10 1 1 9 9 8 8 20 20 8 8 21 21 7 7 13 13 7 7 12 12 5 5 18 18 5 5 5 16 16 16 15 15 24 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 15 15 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 14 19 14 19 14 19 9 10 9 10 9 10 5 6 5 6 4 6 16 18 4 5 16 25 12 13 12 13 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 17 24 17 24 26 27 28 26 27 28 6 25 6 25 165.8082 28.5971 -63.3656 159.4233 52.0457 -85.1654 -24.0204 155.9799 -153.9632 26.037 89.996 -90.0037 -112.5486 67.4929 25.5057 -154.4528 -179.9748 -0.022 -0.0013 -179.9698 179.9764 0.0236 -0.0021 179.9438 -0.1638 179.8849 -179.8799 0.1688 -179.9909 -0.4712 0.0089 179.5286 179.9935 0.0382 -0.0062 -179.9615 -0.0072 179.896 -179.5392 0.364 0.0019 -179.967 179.9584 -0.0105 -179.9485 0.1497 0.0028 -179.899 179.9512 -0.0804 -0.0002 179.9683 0.019 -179.9618 179.9867 0.0059 -0.0702 119.5688 -119.7662 179.9599 -60.4012 60.2639 -0.0171 -179.9601 179.9639 0.0209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8456 LenP2D= 27444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.30D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00642 0.00964 0.01071 0.01552 0.01553 0.01641 0.01733 0.01972 0.01996 0.02093 0.02153 0.02157 0.02158 0.02160 0.02171 0.02199 0.02310 0.02360 0.02389 0.02423 0.02739 0.04298 0.07340 0.07359 0.09155 0.10693 0.12803 0.13961 0.15257 0.15572 0.15995 0.16000 0.16000 0.16000 0.16004 0.16006 0.16014 0.16047 0.16056 0.16171 0.17511 0.20922 0.21925 0.22525 0.22715 0.22964 0.23833 0.24439 0.24936 0.24999 0.25020 0.25458 0.27364 0.29253 0.33498 0.34231 0.34287 0.34326 0.35158 0.35171 0.35235 0.35328 0.35481 0.35730 0.42283 0.42345 0.42428 0.43500 0.44615 0.45737 0.45747 0.46189 0.46478 0.46503 0.46993 0.47874 0.49034 0.52429 0.55580 0.56484 0.56959 0.64480 0.89679 RFO step: Lambda=-5.27400068D-08. 1 2 0.00119586 0.00000061 0.00000038 0.00000006 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 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 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 3.07622 3.05906 3.52192 3.51140 2.62058 1.94199 2.59881 2.58136 2.59096 2.57745 2.62508 1.92010 1.92001 2.65866 2.65752 2.65432 2.06850 2.65357 2.06580 2.70100 2.70188 2.07099 2.07105 2.68893 2.85507 2.66456 2.06518 2.07047 2.07954 2.08944 2.08963 2.11589 1.73827 1.89835 1.92643 1.92057 1.83923 2.17338 1.94410 2.06013 2.04093 2.00690 2.11081 2.11081 2.06152 2.05097 2.08082 2.15044 2.06470 2.09851 2.11973 2.06196 2.09519 2.12597 2.10101 2.10142 2.08075 2.10270 2.08956 2.09091 2.10581 2.08790 2.08948 2.00917 2.06157 2.21200 2.10516 2.04719 2.13078 2.05265 2.11624 2.11428 2.14844 2.02118 2.11355 1.91757 1.93697 1.93568 1.90177 1.89933 1.87142 -2.96449 -0.31324 -0.72016 1.93109 1.35278 -2.27915 -0.25148 2.84472 -2.60733 0.48888 1.59901 -1.58797 2.76118 -0.41035 0.13948 -3.03204 3.09461 -0.01404 0.02371 -3.12975 -3.11437 -0.00659 0.01775 -3.12784 0.00098 -3.13580 3.13173 -0.00505 3.09834 -0.02000 0.00409 -3.11425 -3.09414 0.05931 -0.00066 -3.13039 -0.00197 -3.13741 3.11608 -0.01936 -0.00489 3.14004 3.12462 -0.01363 -3.14019 -0.00475 -0.00335 3.13209 -3.13947 -0.00122 0.00688 -3.13805 -0.01362 3.12328 3.14042 -0.00587 0.01929 2.12369 -2.08122 -3.13435 -1.02995 1.04832 -0.00837 3.13743 3.13791 0.00053 0.00011 -0.00011 0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 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 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00055 0.00004 0.00009 0.00007 -0.00003 0.00002 0.00001 0.00002 -0.00006 0.00001 0.00001 0.00004 0.00002 -0.00006 0.00001 -0.00004 0.00001 0.00004 0.00005 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00013 -0.00001 -0.00003 -0.00010 -0.00006 0.00007 -0.00002 -0.00028 -0.00021 0.00002 -0.00001 0.00004 0.00003 -0.00007 0.00003 0.00002 -0.00004 0.00001 -0.00008 0.00007 0.00003 -0.00008 0.00005 0.00001 0.00003 -0.00005 0.00003 0.00001 -0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00000 0.00007 -0.00003 0.00058 -0.00062 0.00068 -0.00052 0.00060 -0.00060 0.00034 0.00049 0.00024 0.00039 0.00034 0.00050 -0.00063 -0.00061 0.00065 0.00067 0.00000 -0.00003 0.00002 0.00004 0.00001 0.00004 -0.00004 -0.00009 0.00003 0.00002 0.00002 0.00001 0.00009 0.00003 -0.00008 -0.00014 -0.00010 -0.00013 0.00008 0.00004 0.00004 -0.00003 0.00010 0.00003 -0.00003 0.00003 0.00000 0.00006 0.00000 0.00007 0.00000 0.00007 0.00000 -0.00006 -0.00001 -0.00006 -0.00002 -0.00009 -0.00004 -0.00011 -0.00057 -0.00059 -0.00063 -0.00055 -0.00057 -0.00061 0.00003 0.00009 0.00009 0.00015 0.00008 -0.00012 0.00012 -0.00017 -0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00017 -0.00005 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00002 -0.00006 0.00007 -0.00007 0.00003 0.00001 0.00022 -0.00040 0.00023 -0.00040 0.00025 -0.00037 0.00030 0.00030 0.00026 0.00026 0.00023 0.00023 -0.00047 -0.00050 0.00022 0.00019 -0.00019 -0.00015 0.00008 -0.00004 0.00023 0.00019 -0.00016 0.00020 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 -0.00003 -0.00006 0.00001 0.00005 0.00001 0.00005 0.00000 0.00003 0.00004 0.00007 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 -0.00007 -0.00011 0.00006 0.00002 -0.00103 -0.00114 -0.00112 -0.00115 -0.00126 -0.00125 0.00011 -0.00027 0.00015 -0.00023 0.00004 -0.00012 0.00067 -0.00013 0.00005 0.00007 -0.00006 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00001 0.00005 0.00004 -0.00005 0.00001 -0.00003 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00016 -0.00008 -0.00004 -0.00008 -0.00006 0.00009 -0.00008 -0.00045 -0.00027 0.00002 -0.00005 0.00003 0.00004 -0.00007 0.00003 0.00003 -0.00005 0.00003 -0.00010 0.00008 0.00003 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00006 0.00007 -0.00006 0.00010 -0.00002 0.00080 -0.00102 0.00091 -0.00091 0.00085 -0.00097 0.00064 0.00080 0.00050 0.00066 0.00057 0.00073 -0.00110 -0.00111 0.00087 0.00086 -0.00020 -0.00019 0.00011 0.00001 0.00024 0.00023 -0.00020 0.00011 0.00004 0.00003 0.00001 0.00001 0.00006 -0.00003 -0.00011 -0.00020 -0.00008 -0.00008 0.00009 0.00010 0.00004 0.00000 0.00014 0.00009 -0.00001 0.00004 -0.00001 0.00003 0.00003 0.00007 0.00003 0.00008 -0.00005 -0.00010 -0.00005 -0.00010 -0.00009 -0.00020 0.00001 -0.00009 -0.00160 -0.00173 -0.00175 -0.00170 -0.00184 -0.00186 0.00014 -0.00018 0.00025 -0.00008 3.07625 3.05894 3.52259 3.51127 2.62063 1.94207 2.59875 2.58137 2.59099 2.57746 2.62503 1.92011 1.92002 2.65871 2.65757 2.65427 2.06851 2.65354 2.06581 2.70103 2.70191 2.07099 2.07105 2.68894 2.85505 2.66456 2.06519 2.07047 2.07953 2.08946 2.08962 2.11606 1.73819 1.89831 1.92635 1.92051 1.83932 2.17330 1.94365 2.05987 2.04095 2.00685 2.11084 2.11085 2.06145 2.05100 2.08085 2.15038 2.06473 2.09841 2.11981 2.06199 2.09515 2.12598 2.10102 2.10144 2.08072 2.10271 2.08960 2.09086 2.10581 2.08793 2.08944 2.00914 2.06157 2.21203 2.10511 2.04716 2.13084 2.05267 2.11622 2.11428 2.14846 2.02117 2.11355 1.91754 1.93691 1.93575 1.90170 1.89943 1.87140 -2.96369 -0.31425 -0.71926 1.93018 1.35362 -2.28013 -0.25085 2.84552 -2.60683 0.48954 1.59958 -1.58724 2.76008 -0.41146 0.14035 -3.03118 3.09442 -0.01422 0.02382 -3.12974 -3.11413 -0.00637 0.01755 -3.12773 0.00102 -3.13577 3.13174 -0.00505 3.09841 -0.02004 0.00399 -3.11446 -3.09422 0.05924 -0.00057 -3.13030 -0.00193 -3.13742 3.11622 -0.01927 -0.00489 3.14009 3.12461 -0.01360 -3.14016 -0.00468 -0.00332 3.13217 -3.13951 -0.00131 0.00683 -3.13815 -0.01371 3.12308 3.14043 -0.00596 0.01770 2.12196 -2.08298 -3.13605 -1.03179 1.04646 -0.00823 3.13724 3.13816 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000015 0.004388 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.259340e-08 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 1 1 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 15 15 16 16 17 18 18 18 2 3 4 8 14 19 14 15 14 17 11 29 30 9 10 12 20 13 21 12 13 22 23 16 18 17 24 25 26 27 28 1.6279 1.6188 1.8637 1.8582 1.3868 1.0277 1.3752 1.366 1.3711 1.3639 1.3891 1.0161 1.016 1.4069 1.4063 1.4046 1.0946 1.4042 1.0932 1.4293 1.4298 1.0959 1.096 1.4229 1.5108 1.41 1.0928 1.0956 1.1004 1.1057 1.1058 -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 2 2 2 3 3 4 1 1 14 14 14 11 11 29 1 1 9 8 8 12 8 8 13 7 7 12 9 9 11 10 10 11 4 4 5 5 5 16 15 15 17 6 6 16 15 15 15 26 26 27 1 1 1 1 1 1 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 4 8 4 8 8 14 19 19 15 17 29 30 30 9 10 10 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 5 6 6 16 18 18 17 24 24 16 25 25 26 27 28 27 28 28 121.2316 99.5958 108.7677 110.3762 110.0406 105.3798 124.5256 111.3888 118.037 116.9365 114.9869 120.9402 120.9405 118.1165 117.512 119.2224 123.211 118.2987 120.2359 121.4515 118.1416 120.0457 121.8091 120.3793 120.4022 119.2179 120.4756 119.7232 119.8003 120.6539 119.6277 119.7182 115.1171 118.1192 126.7382 120.6165 117.2953 122.0845 117.6082 121.2517 121.1395 123.0966 115.8052 121.0978 109.8685 110.9799 110.9063 108.9633 108.8234 107.2246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 19 19 15 15 14 14 17 17 14 14 29 29 30 30 1 1 10 10 1 1 9 9 8 8 20 20 8 8 21 21 7 7 13 13 7 7 12 12 5 5 18 18 5 5 5 16 16 16 15 15 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 15 15 14 14 17 17 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 14 19 14 19 14 19 9 10 9 10 9 10 5 6 5 6 4 6 16 18 4 5 16 25 12 13 12 13 12 20 12 20 13 21 13 21 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 17 24 17 24 26 27 28 26 27 28 6 25 6 -169.8529 -17.9471 -41.2623 110.6434 77.5084 -130.5859 -14.4089 162.9907 -149.3889 28.0107 91.6165 -90.9839 158.2037 -23.5111 7.9917 -173.7231 177.3083 -0.8044 1.3584 -179.3212 -178.4401 -0.3777 1.0169 -179.2123 0.056 -179.6684 179.4349 -0.2895 177.5219 -1.1462 0.2345 -178.4336 -177.2812 3.3984 -0.0379 -179.3582 -0.1128 -179.7605 178.5383 -1.1094 -0.28 179.9113 179.0277 -0.781 -179.9197 -0.2723 -0.1921 179.4554 -179.8782 -0.0696 0.3943 -179.7972 -0.7802 178.9506 179.9327 -0.3366 1.1055 121.6785 -119.2453 -179.5848 -59.0118 60.0643 -0.4797 179.7613 179.7892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20829999999984 AuxInfo=1/0/N:18,12,13,9,10,16,17,15,11,8,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:30SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s7;s9s11;s10s11;s4s5s6;s5;s15;s6s16;s15;s4;s9;s10;s12;s13;s16;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458091 0.000000 1.457802 2.509856 0.000000 1.722923 2.579592 2.602754 0.000000 3.636932 4.649127 4.377114 2.359014 0.000000 3.228247 4.555521 3.091373 2.359167 2.409743 0.000000 5.946306 6.539560 6.560048 6.547701 5.944604 6.901939 0.000000 1.745946 2.593373 2.608287 2.711224 3.519147 3.743469 4.200360 0.000000 2.725659 2.943002 3.851382 3.502022 4.068326 4.907956 3.705290 1.394887 0.000000 2.725954 3.846119 2.973041 3.502370 3.724462 3.624532 3.705200 1.395001 2.416007 0.000000 4.535811 5.169947 5.189813 5.196800 4.867330 5.692896 1.410496 2.789865 2.415877 2.416094 0.000000 4.023930 4.320085 4.989855 4.700220 4.712122 5.769331 2.429541 2.416108 1.394925 2.789767 1.394643 0.000000 4.023937 4.979198 4.347759 4.700319 4.418573 4.725843 2.429514 2.415979 2.789606 1.394749 1.395033 2.415880 0.000000 2.714639 3.883064 3.205059 1.438194 1.341638 1.341510 6.325302 3.101319 4.012083 3.356232 5.085866 4.921416 4.403053 0.000000 4.751263 5.896057 5.249438 3.573006 1.349072 2.729295 6.173251 4.449728 5.052225 4.264506 5.293480 5.443773 4.721820 2.263272 0.000000 5.152428 6.460260 5.270115 4.111842 2.406943 2.406906 6.759468 4.983201 5.849820 4.516812 5.894677 6.259144 5.035691 2.673648 1.380071 0.000000 4.456010 5.824951 4.271921 3.573263 2.729374 1.349242 7.073260 4.623886 5.729927 4.180270 6.039250 6.354311 5.001960 2.263341 2.335951 1.379913 0.000000 5.943233 6.959095 6.600495 4.778841 2.420064 4.221165 6.248763 5.392571 5.687945 5.210247 5.635467 5.804417 5.337177 3.627665 1.492127 2.482103 3.717717 0.000000 2.349635 2.707388 3.485428 1.028369 2.486369 3.209993 6.757001 3.157743 3.559104 4.142361 5.452996 4.748595 5.199942 2.067673 3.810967 4.609679 4.303553 4.786682 0.000000 2.891499 2.592401 4.201350 3.573659 4.432941 5.398256 4.568081 2.167922 1.086390 3.409024 3.391449 2.140532 3.875778 4.374385 5.570248 6.477937 6.342611 6.167259 3.372912 0.000000 2.892105 4.204884 2.630844 3.577669 3.860815 3.096036 4.567827 2.168080 3.409021 1.086318 3.391623 3.875884 2.140281 3.244495 4.237770 4.159580 3.577929 5.366145 4.409321 4.321712 0.000000 4.873254 4.928441 5.941928 5.481712 5.441947 6.730284 2.670364 3.396509 2.147598 3.876736 2.161914 1.087026 3.405580 5.781112 6.187245 7.119679 7.313324 6.359337 5.363220 2.448956 4.962895 0.000000 4.873303 5.935266 4.960386 5.482252 4.983900 5.075184 2.670187 3.396355 3.876536 2.147352 2.162260 3.405499 1.086986 4.980080 5.019341 5.102695 5.107233 5.582316 6.064892 4.962748 2.448582 4.311520 0.000000 6.193809 7.522444 6.235423 5.194269 3.391427 3.383747 7.218319 5.921272 6.756730 5.306530 6.514735 7.024411 5.643467 3.756079 2.166284 1.082469 2.154464 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1.783464 0.000000 6.511737 6.931123 7.261280 7.092038 6.497167 7.668084 1.011403 4.787428 4.022939 4.518170 2.107195 2.635313 3.342931 6.968826 6.790396 7.506455 7.885947 6.727928 7.174455 4.709801 5.454099 2.444255 3.677397 7.976851 8.619328 6.398135 6.239157 7.781554 0.000000 6.511477 7.244294 6.955324 7.091810 6.345628 7.131421 1.011344 4.787127 4.518009 4.022489 2.107185 3.342802 2.635009 6.712467 6.386430 6.806382 7.145083 6.441179 7.397544 5.454114 4.709142 3.677491 2.443802 7.137678 7.717185 6.400445 5.790088 7.470854 1.751197 0.000000 0.4585765 0.3611347 0.2463390 -14.02006 -14.01416 -10.01313 -9.97171 -9.96927 -9.95898 -9.92861 -9.92810 -9.92619 -9.92533 -9.91671 -9.91666 -9.90289 -7.92332 -5.94297 -5.94092 -5.93861 -1.07688 -0.95345 -0.95017 -0.85986 -0.85621 -0.84650 -0.79813 -0.75115 -0.71476 -0.70214 -0.67999 -0.63761 -0.60939 -0.59056 -0.58442 -0.54903 -0.51861 -0.50969 -0.49461 -0.49049 -0.47729 -0.45496 -0.44181 -0.42208 -0.42034 -0.41518 -0.39645 -0.39440 -0.38323 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AuxInfo=1/0/N:18,12,13,9,10,16,17,15,11,8,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:30SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s7;s9s11;s10s11;s4s5s6;s5;s15;s6s16;s15;s4;s9;s10;s12;s13;s16;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627865 0.000000 1.618785 2.828969 0.000000 1.863719 2.671117 2.862660 0.000000 4.076794 4.919612 4.532129 2.330958 0.000000 3.155666 4.615252 3.264864 2.365410 2.454958 0.000000 6.042625 6.720162 6.764705 6.822846 8.361675 6.553352 0.000000 1.858154 2.837084 2.852152 2.960256 4.981633 3.465588 4.185622 0.000000 2.801308 3.065759 4.064080 3.731847 5.808639 4.628767 3.727268 1.406902 0.000000 2.825221 4.112812 3.182759 3.747894 5.356338 3.294691 3.728870 1.406302 2.474759 0.000000 4.653645 5.381200 5.421384 5.488555 7.145906 5.366222 1.389133 2.796489 2.460132 2.462379 0.000000 4.112123 4.453200 5.206259 4.956859 6.842979 5.454820 2.445573 2.413702 1.404608 2.843689 1.429307 0.000000 4.126679 5.225239 4.551841 4.968953 6.466036 4.384798 2.446261 2.410864 2.839852 1.404208 1.429775 2.466223 0.000000 2.885518 4.003059 3.365573 1.386753 1.375231 1.371075 7.173421 3.674924 4.633626 4.005592 5.914171 5.671009 5.173073 0.000000 5.200367 6.207613 5.429809 3.575558 1.365997 2.816717 8.957769 5.922851 6.829385 6.028440 7.833832 7.729031 7.035489 2.336493 0.000000 5.411692 6.689524 5.409948 4.099634 2.422906 2.439011 8.514090 5.850730 6.891538 5.619847 7.477282 7.633343 6.514132 2.713815 1.422921 0.000000 4.505694 5.958018 4.415527 3.579305 2.773080 1.363930 7.326340 4.726773 5.868025 4.317794 6.276505 6.548855 5.211940 2.306514 2.423313 1.410022 0.000000 6.515732 7.338049 6.777352 4.787039 2.457924 4.326902 10.326857 7.331490 8.145458 7.513643 9.230621 9.057468 8.497684 3.713466 1.510836 2.567323 3.832299 0.000000 2.434442 2.620885 3.477673 1.027659 2.481155 3.285698 7.578134 3.717022 4.253261 4.674644 6.250370 5.540073 5.868801 2.078194 3.841966 4.656631 4.381787 4.803373 0.000000 2.902804 2.572360 4.347424 3.735535 5.900633 5.142786 4.626588 2.174512 1.094604 3.456482 3.461605 2.185300 3.933879 4.859021 7.052220 7.323535 6.435539 8.264062 3.994739 0.000000 2.940356 4.451236 2.781131 3.743805 5.066498 2.779568 4.629487 2.170753 3.453993 1.093174 3.464329 3.936353 2.187475 3.726287 5.596181 5.039374 3.670862 7.106116 4.732020 4.340807 0.000000 4.968871 5.029772 6.162484 5.743722 7.629148 6.433850 2.687884 3.411182 2.168041 3.939591 2.191094 1.095919 3.460317 6.537611 8.552677 8.540067 7.522799 9.813854 6.202692 2.519245 5.032256 0.000000 4.991312 6.208720 5.166179 5.761570 7.020973 4.768055 2.687383 3.408285 3.935795 2.166680 2.190653 3.459730 1.095952 5.758643 7.414814 6.697583 5.359478 8.880491 6.716231 5.029796 2.522351 4.367285 0.000000 6.468917 7.775403 6.370252 5.192469 3.415172 3.422892 9.220887 6.832367 7.879745 6.474372 8.271485 8.537345 7.267076 3.806602 2.198301 1.092849 2.185451 2.813739 5.732364 8.358371 5.839393 9.444909 7.322015 0.000000 5.067842 6.619790 4.795546 4.448369 3.868230 2.088489 7.150574 5.027881 6.211490 4.314487 6.218573 6.722519 5.030362 3.290193 3.432342 2.187341 1.095644 4.745636 5.330576 6.919335 3.553844 7.732115 4.954096 2.541062 0.000000 6.498333 7.087147 6.902715 4.702523 2.517712 4.791453 10.626903 7.454168 8.154605 7.833487 9.487121 9.148439 8.866200 3.890125 2.150281 3.463084 4.572964 1.100444 4.484701 8.126312 7.522319 9.834739 9.363425 3.869576 5.573858 0.000000 7.223984 8.075947 7.582403 5.470473 3.205055 4.843100 10.459238 7.825471 8.561840 7.935097 9.461884 9.348905 8.782897 4.367467 2.168267 2.885603 4.201125 1.105684 5.538547 8.724120 7.580525 10.061848 9.110882 2.869824 5.004807 1.795636 0.000000 7.092889 7.963356 7.126725 5.476427 3.189991 4.846201 11.109189 8.019578 8.940580 8.122721 9.995780 9.884391 9.155633 4.362021 2.167417 2.891325 4.204828 1.105783 5.507276 9.086732 7.592405 10.693130 9.472473 2.877850 5.009245 1.794150 1.780277 0.000000 6.619205 7.096941 7.478295 7.379186 8.975369 7.331960 1.016074 4.788413 4.055340 4.557578 2.100830 2.659069 3.372438 7.831639 9.630118 9.279057 8.147165 10.952970 8.048253 4.787991 5.524533 2.467369 3.700948 10.007452 8.038506 11.186476 11.058400 11.787368 0.000000 6.625828 7.459729 7.170078 7.386026 8.777375 6.807049 1.016026 4.787577 4.555428 4.056001 2.100793 3.371743 2.659799 7.585549 9.248739 8.657072 7.435704 10.633373 8.212362 5.521588 4.790967 3.701372 2.466930 9.273625 7.112348 11.026807 10.727886 11.365853 1.742913 0.000000 0.6259700 0.2161084 0.1837592 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= 208 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8101 LenP2D= 25826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.23D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1191.94963733439 -1191.83357765836 0.116059676032 -1192.32460569660 -0.491028038241 -1192.41807023353 -0.093464536928 -1192.53740399186 -0.119333758332 -1192.54970901445 -0.012305022594 -1192.55260596011 -0.002896945660 -1192.55304288247 -0.000436922354 -1192.55309387802 -0.000050995558 -1192.55309592539 -0.000002047364 -1192.55293428795 0.000161637439 -1192.55293451499 -0.000000227043 -1192.55293456938 -0.000000054391 -1192.55293482034 -0.000000250959 -1192.55293484421 -0.000000023863 -1192.55293484492 -0.000000000711 -1192.55293484509 -0.000000000176 -1192.55293484512 -0.000000000029 -1192.55293484511 0.000000000016 -1192.55293485 19 1.189856825174e+03 -5.764290701812e+03 1.899309304029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50586333e-01 -4.25301775e+00 2.15733106e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016510028 -0.085651980 0.016443299 -0.073406098 0.101921977 0.111657476 0.040856826 0.048971174 -0.147488163 0.047963286 -0.026852956 0.022402528 -0.002274919 -0.003365340 0.009970621 0.003054562 0.008507693 -0.010818993 0.010122592 0.015162090 0.001727344 -0.020577479 -0.034439143 -0.004646266 -0.004904289 -0.000975339 0.010627580 0.004529163 -0.005418397 -0.009839059 -0.023794688 -0.037713247 -0.004001147 -0.001556268 0.011673018 0.014877394 0.011474148 0.004580822 -0.012969392 -0.017267567 0.041052709 0.012832933 -0.003567986 -0.028524328 0.031278110 0.008452607 -0.003845553 -0.013591341 0.006583420 0.011982017 -0.025322719 -0.003125608 -0.003835035 0.008538344 -0.004427423 0.000994477 -0.000951191 0.000303402 0.006244554 0.003059021 0.003549525 0.005344587 -0.003700581 -0.003997808 -0.002033066 0.003732208 -0.000124930 -0.003689270 -0.004592279 0.002802564 -0.005573849 -0.001277611 0.003695943 0.001514056 -0.007264488 -0.002228094 0.001650919 0.002873753 -0.000422019 -0.006980999 -0.003155024 0.006132738 -0.004699949 0.000388315 -0.002973869 -0.002650023 0.001332431 -0.001381758 -0.003351618 -0.002123104 0.147488163 0.029124260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.63702155892 -1192.63705162782 -0.000030068903 -1192.63704132877 0.000010299050 -1192.63705257381 -0.000011245034 -1192.63705293358 -0.000000359769 -1192.63705297359 -0.000000040014 -1192.63705298441 -0.000000010820 -1192.63705298503 -0.000000000621 -1192.63705298511 -0.000000000073 -1192.63705298506 0.000000000045 -1192.63705299 10 1.187875127557e+03 -5.589890831312e+03 1.813885987794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.01778 0.00957 -0.01425 1 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74104 1.22736 0.97800 1.00479 1.14619 0.58038 1.79680 1.79670 1.79662 0.20951 0.20932 0.20796 0.69343 0.69345 0.70751 0.46766 0.46663 0.28687 1.13286 0.85890 0.97924 1.01300 1.18463 1.11762 0.96348 0.48099 0.44041 0.37409 1.13288 0.85886 0.98299 1.01616 1.15711 1.14114 0.96005 0.44947 0.44248 0.35227 1.15940 0.83086 0.82776 0.83497 1.03668 1.03047 0.96641 0.31976 0.33999 0.26449 1.15974 0.83032 0.88740 0.73527 0.89999 0.92559 1.10693 0.01605 0.20386 0.31945 1.15973 0.83034 0.88748 0.73839 1.06311 0.91354 0.95964 0.26576 0.18704 0.04229 1.15903 0.83141 0.81166 0.75847 1.01214 1.12423 1.01995 0.26907 0.42749 0.27499 1.17438 0.81397 0.74596 0.56672 0.82509 0.85077 0.92063 0.04793 0.13407 0.01268 1.17440 0.81406 0.75656 0.53980 0.86831 0.81783 0.92427 -0.00647 0.14863 0.18733 1.17441 0.81402 0.76110 0.52485 0.92151 0.79533 0.88997 0.09296 0.09912 0.07240 1.17447 0.81412 0.77359 0.30601 0.84600 0.79133 0.91038 -0.05749 0.08401 -0.15937 1.17431 0.81417 0.74526 0.53868 0.90569 0.84531 0.88356 0.19860 0.20005 0.08581 1.17431 0.81416 0.74489 0.54418 0.87787 0.85380 0.90416 0.08936 0.24118 0.16658 1.17441 0.81436 0.78501 0.24047 0.84531 0.81895 0.87292 0.09043 0.10049 0.18391 1.17451 0.81408 0.77806 0.34150 0.85077 0.77697 0.89784 -0.03398 0.10310 0.04931 1.17432 0.81419 0.75047 0.49638 0.89240 0.85347 0.89437 0.14521 0.24024 0.03034 1.17446 0.81415 0.77535 0.46389 0.85296 0.78451 0.93305 0.14088 0.15652 0.15887 1.17419 0.81432 0.72591 0.72054 0.88929 0.92855 0.92151 0.16409 0.21131 0.21995 0.47725 0.16210 0.50691 0.20861 0.50543 0.20872 0.51348 0.25576 0.51375 0.25675 0.51171 0.25097 0.51616 0.24325 0.50662 0.23651 0.50585 0.26235 0.50557 0.25958 0.49402 0.19152 0.49406 0.19139 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 S O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.989765 -0.545215 -0.493389 -0.610790 -0.084618 -0.047317 -0.688434 -0.092209 -0.224705 -0.145668 0.516941 -0.391434 -0.410502 0.073756 0.247818 -0.291387 -0.254655 -0.769638 0.360658 0.284479 0.285850 0.230754 0.229503 0.237318 0.240585 0.256869 0.231799 0.234856 0.314458 0.314551 0.00000 -1.00969989e+00 -3.02254922e+00 -7.87856151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5664 -7.6826 -2.0025 8.3437 -69.9772 -120.7896 -107.1709 6.0126 6.6133 6.1183 29.3354 -21.4770 -7.8584 6.0126 6.6133 6.1183 -72.2664 -21.7980 -63.0380 16.2556 -103.6857 -30.0061 -5.9739 -17.6233 -33.1363 -15.8396 -4184.1378 -1592.7043 -950.7992 546.3327 -335.8470 309.6987 -148.2959 -418.9013 -89.6129 -959.3383 -975.9054 -411.5878 57.1823 -77.2803 155.3324 0 -1192.637053 6.894E-9 2.957E-5 21.810132,-15.9676305,-5.8425015,4.4702333,4.916835,4.5488352 C01 [X(C11H12N4O2S1)] -1.0096999 -3.0225492 -0.7878562 @ 0.000047793 -0.000000821 -0.000190642 -0.000038747 0.000049269 0.000094725 -0.000054223 -0.000057386 0.000081334 0.000006968 -0.000030405 -0.000005416 -0.000034984 0.000017139 -0.000007782 -0.000001777 0.000020383 -0.000013185 0.000012293 0.000005150 0.000002088 0.000034166 0.000038297 0.000014330 -0.000030106 -0.000013006 -0.000014191 -0.000004179 -0.000012230 -0.000007431 -0.000004813 -0.000009571 -0.000007514 0.000010976 0.000008036 0.000009532 0.000010541 0.000003907 -0.000003108 0.000033092 -0.000021382 0.000033203 0.000003346 -0.000022350 0.000005865 0.000001686 0.000021527 -0.000001439 0.000001749 -0.000021928 0.000012883 0.000005219 0.000027399 -0.000002084 0.000006066 0.000013524 -0.000002038 0.000006736 0.000000085 -0.000001579 -0.000001264 -0.000001230 -0.000001682 -0.000003239 -0.000005060 -0.000006683 0.000000332 -0.000005948 0.000000118 0.000001033 0.000002766 0.000003813 0.000003927 0.000006579 -0.000000665 -0.000000745 0.000005311 0.000001586 -0.000007561 0.000002588 0.000013764 -0.000000095 -0.000008845 0.000000661 -0.000002129 -0.000005858 -0.000005630 -0.000002064 -0.000005938 -0.000002834 252.20829999999984 AuxInfo=1/0/N:18,12,13,9,10,16,17,15,11,8,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:30SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s7;s9s11;s10s11;s4s5s6;s5;s15;s6s16;s15;s4;s9;s10;s12;s13;s16;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000005325 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H12N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20829999999984 0 1 AuxInfo=1/0/N:18,12,13,9,10,16,17,15,11,8,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:30SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s7;s9s11;s10s11;s4s5s6;s5;s15;s6s16;s15;s4;s9;s10;s12;s13;s16;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2126.inp" -scrdir="/scratch/" chk=000005325-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005325 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000223 0.000060 0.150712 0.031537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.665984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.4926407159 212 492 212 69 69 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 30 30 30 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 0 252.20829999999984 AuxInfo=1/0/N:18,12,13,9,10,16,17,15,11,8,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:30SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s7;s9s11;s10s11;s4s5s6;s5;s15;s6s16;s15;s4;s9;s10;s12;s13;s16;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627864 0.000000 1.618785 2.828969 0.000000 1.863718 2.671116 2.862659 0.000000 4.076794 4.919612 4.532129 2.330958 0.000000 3.155666 4.615252 3.264863 2.365409 2.454959 0.000000 6.042625 6.720162 6.764704 6.822846 8.361675 6.553351 0.000000 1.858154 2.837084 2.852151 2.960256 4.981634 3.465588 4.185622 0.000000 2.801308 3.065759 4.064079 3.731847 5.808639 4.628767 3.727268 1.406902 0.000000 2.825222 4.112812 3.182759 3.747895 5.356338 3.294691 3.728870 1.406302 2.474760 0.000000 4.653645 5.381201 5.421384 5.488555 7.145907 5.366222 1.389133 2.796490 2.460132 2.462380 0.000000 4.112124 4.453200 5.206258 4.956859 6.842980 5.454820 2.445573 2.413702 1.404608 2.843690 1.429308 0.000000 4.126679 5.225239 4.551840 4.968953 6.466036 4.384797 2.446262 2.410864 2.839851 1.404208 1.429775 2.466224 0.000000 2.885518 4.003059 3.365573 1.386754 1.375231 1.371075 7.173422 3.674925 4.633626 4.005592 5.914172 5.671009 5.173073 0.000000 5.200367 6.207613 5.429809 3.575559 1.365997 2.816717 8.957769 5.922851 6.829385 6.028440 7.833832 7.729031 7.035489 2.336492 0.000000 5.411692 6.689523 5.409948 4.099634 2.422906 2.439011 8.514090 5.850730 6.891538 5.619847 7.477283 7.633343 6.514132 2.713815 1.422922 0.000000 4.505694 5.958018 4.415527 3.579305 2.773081 1.363930 7.326339 4.726772 5.868025 4.317794 6.276505 6.548855 5.211940 2.306515 2.423314 1.410023 0.000000 6.515733 7.338049 6.777353 4.787039 2.457925 4.326903 10.326857 7.331491 8.145458 7.513644 9.230622 9.057469 8.497685 3.713466 1.510836 2.567324 3.832300 0.000000 2.434442 2.620885 3.477673 1.027659 2.481156 3.285698 7.578134 3.717022 4.253261 4.674645 6.250371 5.540073 5.868801 2.078194 3.841966 4.656631 4.381787 4.803374 0.000000 2.902804 2.572361 4.347424 3.735535 5.900634 5.142786 4.626589 2.174512 1.094605 3.456483 3.461606 2.185300 3.933880 4.859022 7.052220 7.323535 6.435539 8.264063 3.994739 0.000000 2.940356 4.451235 2.781130 3.743805 5.066498 2.779568 4.629487 2.170753 3.453993 1.093174 3.464330 3.936354 2.187475 3.726287 5.596181 5.039373 3.670861 7.106116 4.732019 4.340808 0.000000 4.968871 5.029772 6.162483 5.743722 7.629148 6.433849 2.687884 3.411182 2.168040 3.939592 2.191094 1.095918 3.460318 6.537611 8.552678 8.540067 7.522799 9.813854 6.202692 2.519245 5.032256 0.000000 4.991312 6.208720 5.166178 5.761570 7.020973 4.768054 2.687383 3.408285 3.935794 2.166679 2.190654 3.459731 1.095952 5.758643 7.414814 6.697583 5.359478 8.880491 6.716231 5.029797 2.522351 4.367285 0.000000 6.468918 7.775403 6.370252 5.192470 3.415172 3.422892 9.220886 6.832367 7.879744 6.474371 8.271485 8.537345 7.267075 3.806602 2.198301 1.092849 2.185451 2.813739 5.732364 8.358372 5.839392 9.444909 7.322014 0.000000 5.067843 6.619790 4.795546 4.448369 3.868231 2.088490 7.150574 5.027881 6.211490 4.314486 6.218573 6.722519 5.030362 3.290193 3.432343 2.187341 1.095644 4.745636 5.330576 6.919335 3.553844 7.732116 4.954096 2.541062 0.000000 6.498332 7.087147 6.902714 4.702523 2.517712 4.791452 10.626902 7.454167 8.154605 7.833486 9.487121 9.148439 8.866200 3.890124 2.150281 3.463084 4.572964 1.100444 4.484701 8.126312 7.522319 9.834739 9.363425 3.869577 5.573857 0.000000 7.223985 8.075947 7.582403 5.470473 3.205055 4.843100 10.459239 7.825471 8.561840 7.935097 9.461885 9.348906 8.782897 4.367467 2.168267 2.885603 4.201126 1.105684 5.538547 8.724120 7.580525 10.061848 9.110883 2.869825 5.004807 1.795636 0.000000 7.092889 7.963356 7.126725 5.476427 3.189991 4.846201 11.109188 8.019578 8.940580 8.122721 9.995780 9.884391 9.155633 4.362020 2.167417 2.891325 4.204828 1.105782 5.507276 9.086732 7.592404 10.693129 9.472473 2.877850 5.009244 1.794150 1.780277 0.000000 6.619205 7.096941 7.478295 7.379186 8.975369 7.331960 1.016075 4.788413 4.055340 4.557578 2.100830 2.659069 3.372439 7.831640 9.630118 9.279057 8.147165 10.952971 8.048253 4.787991 5.524533 2.467369 3.700948 10.007452 8.038506 11.186476 11.058400 11.787368 0.000000 6.625828 7.459729 7.170077 7.386025 8.777375 6.807048 1.016025 4.787576 4.555427 4.056000 2.100792 3.371742 2.659799 7.585549 9.248738 8.657072 7.435703 10.633373 8.212362 5.521588 4.790966 3.701371 2.466930 9.273625 7.112348 11.026806 10.727886 11.365853 1.742913 0.000000 C11H12N4O2S 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 0 252.20829999999984 AuxInfo=1/0/N:18,12,13,9,10,16,17,15,11,8,14,7,6,5,4,2,3,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:30SO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s8;s7;s9s11;s10s11;s4s5s6;s5;s15;s6s16;s15;s4;s9;s10;s12;s13;s16;s17;s18;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6259700 0.2161084 0.1837592 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= 9316 NPrTT= 47384 LenC2= 8101 LenP2D= 25826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.23D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1191.99607039094 -1191.52678280330 0.469287587633 -1192.11482050536 -0.588037702061 -1192.35172760696 -0.236907101598 -1192.54503065422 -0.193303047262 -1192.59918316189 -0.054152507667 -1192.63163151395 -0.032448352061 -1192.63626675620 -0.004635242248 -1192.63682685080 -0.000560094596 -1192.63692607017 -0.000099219371 -1192.63693120127 -0.000005131106 -1192.63707681786 -0.000145616586 -1192.63707532823 0.000001489628 -1192.63707753423 -0.000002205997 -1192.63707768859 -0.000000154364 -1192.63707779657 -0.000000107980 -1192.63707782357 -0.000000026998 -1192.63707782492 -0.000000001348 -1192.63707782512 -0.000000000199 -1192.63707782515 -0.000000000031 -1192.63707782516 -0.000000000010 -1192.63707783 21 1.187874925300e+03 -5.589890252055e+03 1.813885608214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735095. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 5.00D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 1.94D+02 2.60D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 8.23D-01 1.50D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 6.02D-04 2.55D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 1.25D-07 2.89D-05. 15 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 1.46D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 2.81D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.364 -8.180 180.201 -10.432 -21.668 132.958 414.779 -21.080 392.937 -32.510 -80.530 320.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1771S 2017-04-14T05:25:21.000+02:00 -88.30619 -18.76314 -18.75927 -14.03566 -14.03136 -14.00778 -14.00743 -10.01090 -9.97645 -9.96768 -9.95529 -9.94812 -9.93125 -9.92870 -9.92220 -9.92125 -9.91792 -9.90029 -7.89614 -5.91576 -5.91488 -5.91324 -0.97725 -0.92551 -0.87879 -0.86500 -0.83273 -0.82485 -0.79103 -0.72265 -0.70188 -0.69895 -0.66444 -0.63648 -0.59692 -0.58113 -0.57569 -0.54686 -0.50316 -0.49991 -0.49538 -0.48433 -0.45682 -0.43745 -0.43601 -0.41758 -0.41136 -0.40572 -0.39682 -0.38815 -0.38370 -0.37263 -0.36578 -0.36534 -0.36183 -0.34375 -0.32516 -0.30310 -0.29553 -0.27767 -0.26977 -0.25090 -0.24594 -0.24471 -0.23727 -0.23343 -0.21237 -0.20495 -0.19699 -0.09006 -0.07368 -0.06365 -0.05332 -0.04713 -0.01010 0.01255 0.02444 0.04347 0.07096 0.08668 0.08804 0.09130 0.09217 0.09962 0.11172 0.12692 0.13085 0.14361 0.14682 0.15736 0.16049 0.16595 0.18182 0.18396 0.20101 0.20570 0.21617 0.23386 0.24107 0.25134 0.25750 0.26328 0.27125 0.27338 0.28425 0.29395 0.30675 0.31142 0.31712 0.32587 0.32752 0.33480 0.34003 0.34574 0.35926 0.36413 0.36644 0.37347 0.38096 0.38733 0.39033 0.39345 0.40045 0.40757 0.41132 0.42130 0.42644 0.43710 0.44323 0.45301 0.46843 0.47359 0.49139 0.50155 0.50727 0.52453 0.55550 0.56258 0.57759 0.58427 0.60745 0.60886 0.61297 0.62708 0.64224 0.64459 0.66057 0.66668 0.68052 0.69725 0.72476 0.73818 0.75622 0.77005 0.77713 0.78746 0.80027 0.81438 0.83597 0.86399 0.87704 0.88149 0.88949 0.89286 0.91300 0.93000 0.93806 0.95803 0.97435 1.00040 1.02281 1.02874 1.04312 1.05739 1.09162 1.11413 1.12930 1.14689 1.19057 1.20713 1.24245 1.26572 1.32748 1.33827 1.37852 1.41277 1.44320 1.45742 1.48521 1.60195 5.06492 5.09640 5.14712 7.39562 22.25955 22.34547 22.43289 22.51105 22.52007 22.55802 22.61274 22.62023 22.67394 22.69207 22.76024 31.46383 31.47048 31.52427 31.53830 41.43898 41.45963 191.63717 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 S O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.989703 -0.545223 -0.493397 -0.610786 -0.084454 -0.047052 -0.688346 -0.092230 -0.224583 -0.145698 0.516795 -0.391505 -0.410404 0.073350 0.247687 -0.291236 -0.254675 -0.769664 0.360669 0.284481 0.285845 0.230754 0.229501 0.237328 0.240566 0.256875 0.231821 0.234869 0.314453 0.314555 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 N N N N C C C C C C C C C C C 0.989703 -0.545223 -0.493397 -0.250117 -0.084454 -0.047052 -0.059337 -0.092230 0.059897 0.140148 0.516795 -0.160751 -0.180902 0.073350 0.247687 -0.053908 -0.014109 -0.046099 0.00000 8.10207236e-01 -3.06510197e+00 -8.50775450e-01 2.52364430e+02 -8.17957594e+00 1.80200556e+02 -1.04324814e+01 -2.16683201e+01 1.32957550e+02 -35.5466 -7.5159 -0.6159 -0.0016 -0.0013 0.0018 6.0629 20.9579 36.1265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.4768 20.9446 36.1075 52.9610 73.2859 91.2365 135.4916 150.4248 177.3149 198.0232 213.6718 230.7510 246.1129 292.5045 325.6314 352.0769 403.7256 408.8377 410.4471 413.2724 428.3028 440.6391 446.7602 519.5154 529.2505 531.1918 600.1534 606.9797 622.2173 628.5018 691.0036 720.8325 771.8094 790.7058 801.2392 809.1658 816.5433 828.8279 833.0967 907.6279 944.1558 951.3315 960.4770 965.4769 971.4196 981.2926 1012.6277 1022.5649 1046.6667 1052.1953 1091.0176 1132.3611 1184.8074 1202.9947 1260.0316 1283.2481 1303.0108 1315.3176 1322.5680 1388.6655 1401.0244 1415.3020 1433.3516 1435.7259 1459.6882 1466.7961 1489.6981 1534.0804 1549.0111 1586.6536 1613.6179 1648.1904 2988.3344 3068.0874 3121.8973 3134.5042 3136.9728 3137.4844 3164.9104 3175.5342 3181.2193 3509.1080 3562.5000 3701.6407 1.0301 5.1618 4.0454 4.3433 6.9514 6.3370 7.3486 5.5224 6.1991 4.5611 9.5930 8.4507 7.7469 6.1823 5.8343 3.2911 3.1888 3.4737 1.2089 2.8158 1.5417 3.3660 4.6686 2.5484 2.2324 2.6149 6.0835 3.6640 6.8728 7.1477 2.7923 2.8989 5.7041 5.8557 5.6967 1.3210 8.4009 1.3108 1.8197 4.4925 1.4125 8.4411 2.9807 1.3923 1.4115 5.0739 2.0853 1.4668 1.6045 2.5250 1.5698 1.1955 1.1153 2.3638 2.4393 2.8909 1.2888 1.9278 2.5717 1.2546 5.7029 2.3024 3.8610 3.7371 1.2648 1.0464 2.9082 5.3538 5.4149 7.4192 4.8095 1.2251 1.0381 1.0971 1.0986 1.0900 1.0896 1.0904 1.0958 1.0970 1.0951 1.0773 1.0452 1.1040 0.0008 0.0013 0.0031 0.0072 0.0220 0.0311 0.0795 0.0736 0.1148 0.1054 0.2580 0.2651 0.2765 0.3116 0.3645 0.2404 0.3062 0.3421 0.1200 0.2834 0.1666 0.3851 0.5490 0.4052 0.3684 0.4347 1.2910 0.7953 1.5677 1.6635 0.7856 0.8875 2.0020 2.1570 2.1547 0.5096 3.3001 0.5305 0.7441 2.1805 0.7419 4.5010 1.6201 0.7647 0.7848 2.8787 1.2598 0.9036 1.0356 1.6470 1.1009 0.9032 0.9224 2.0155 2.2818 2.8048 1.2892 1.9651 2.6503 1.4255 6.5954 2.7172 4.6737 4.5386 1.5877 1.3264 3.8025 7.4235 7.6551 11.0045 7.3782 1.9608 5.4619 6.0845 6.3086 6.3095 6.3172 6.3240 6.4671 6.5176 6.5295 7.8158 7.8156 8.9127 0.3908 1.7771 0.2737 0.9668 0.2188 0.8721 0.5365 4.2855 1.7002 0.8385 0.8112 12.0055 1.7479 24.9268 8.7401 5.0164 4.5836 22.7660 6.1266 0.0542 185.7249 96.3661 262.5972 33.5592 34.0200 38.9690 7.7813 6.8231 2.6953 45.9009 238.4428 8.2561 2.9498 3.4409 45.9415 1.4960 96.8645 36.6293 83.3450 1.9964 1.6025 66.6244 9.4501 1.2754 0.2943 7.5943 38.9014 2.7183 9.1304 59.7173 6.0694 12.8369 53.5378 5.6260 24.6301 12.5393 4.3439 7.8479 71.7061 65.2059 2.7326 19.5140 524.2385 6.7314 136.1573 16.8368 71.6598 160.5992 272.5776 12.3488 169.2445 263.4988 13.9714 14.9161 8.8338 12.8118 12.8673 16.6503 7.0208 13.5702 5.6858 78.4566 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