Gaussian 09 GINC-KIMIK2104 CBGUSER 000118833 EM64L-G09RevD.01 28-Aug-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 214.17689999999988 0 1 AuxInfo=1/0/N:12,13,7,8,9,10,14,15,6,11,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NC3CCC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s6;s6;s1;s7;s8;s9s11;s10s11;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30415.inp" -scrdir="/scratch/" chk=000118833.chk nprocshared=8 mem=21GB #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 000118833 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 2 3 4 11 30 6 7 8 9 10 12 16 17 13 18 19 14 20 15 21 14 15 22 23 24 25 26 27 28 29 1.635 1.4557 1.4547 1.746 0.9861 1.4103 1.4494 1.4494 1.3948 1.395 1.5192 1.096 1.0982 1.5193 1.0959 1.0983 1.3949 1.0842 1.3949 1.0842 1.3948 1.3948 1.0955 1.0935 1.0948 1.0955 1.0936 1.0948 1.0865 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 7 5 5 9 5 5 5 12 12 16 5 5 5 13 13 18 6 6 14 6 6 15 1 1 14 7 7 7 22 22 23 8 8 8 25 25 26 9 9 11 10 10 11 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 3 4 11 4 11 11 30 7 8 8 9 10 10 12 16 17 16 17 17 13 18 19 18 19 19 14 20 20 15 21 21 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 11 29 29 106.949 108.0855 105.2247 120.6549 107.9963 106.9452 115.38 120.4216 120.4222 119.1531 120.0074 119.9933 119.9993 111.1848 112.6104 109.4611 111.6388 107.6436 103.9199 111.1857 112.6782 109.4079 111.6632 107.6405 103.8746 119.9989 123.6785 116.3225 119.997 123.6768 116.3261 120.0185 119.9847 119.9968 110.7586 112.7204 110.0868 107.4289 107.8503 107.8155 110.7996 112.6338 110.0938 107.4526 107.8745 107.8095 120.0056 118.7256 121.2671 120.0024 118.7751 121.2211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 11 2 2 3 3 4 4 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 6 6 21 21 1 1 15 15 1 1 14 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 30 30 30 14 15 14 15 14 15 9 10 9 10 12 16 17 12 16 17 13 18 19 13 18 19 14 20 14 20 15 21 15 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 -52.8562 175.8252 61.8316 89.9999 -90.0038 -156.0417 23.9546 -24.7875 155.2088 0.0001 -179.9813 179.3567 -0.6247 -81.4135 44.7308 159.7894 99.2218 -134.6339 -19.5753 -81.4162 44.8146 159.8239 97.9485 -135.8207 -20.8114 -179.9742 0.043 0.0072 -179.9756 179.9865 -0.1275 0.005 179.8911 -58.5905 61.8057 -177.7768 174.7297 -64.8741 55.5433 61.2918 -178.312 -57.8945 -58.4057 61.9906 -177.6525 174.8048 -64.7989 55.558 61.4102 -178.1935 -57.8367 -0.0105 -179.548 179.9735 0.436 -0.0139 179.5628 -179.9081 -0.3314 179.998 -0.4766 0.0017 179.5271 -179.9857 0.4482 0.0105 -179.5555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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= 7750 NPrTT= 38585 LenC2= 6957 LenP2D= 22823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.93D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00311 0.00481 0.00512 0.00979 0.01075 0.01184 0.01744 0.02109 0.02142 0.02158 0.02159 0.02164 0.02173 0.02216 0.02664 0.02802 0.04299 0.04437 0.05454 0.05520 0.05607 0.05627 0.05690 0.05696 0.09673 0.09738 0.10111 0.11082 0.13065 0.13159 0.13308 0.15040 0.15912 0.16000 0.16000 0.16007 0.16012 0.16018 0.16096 0.16129 0.16307 0.16908 0.17737 0.18541 0.21952 0.22012 0.22561 0.23391 0.24231 0.24999 0.25078 0.25913 0.28345 0.29067 0.30471 0.31238 0.33891 0.34004 0.34110 0.34183 0.34228 0.34265 0.34350 0.34427 0.34575 0.34934 0.35229 0.35271 0.35431 0.35803 0.37719 0.38411 0.41679 0.42530 0.43952 0.44952 0.45638 0.46643 0.48720 0.49156 0.50359 0.54097 0.90450 RFO step: Lambda=-8.78159713D-07. 1 2 3 0.00145095 0.00000151 0.00000000 0.00000125 0.00000018 0.00000018 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 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 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 3.53488 3.06246 3.06445 3.47599 1.89283 2.62969 2.79631 2.79660 2.71791 2.71793 2.92239 2.08938 2.08954 2.92235 2.08939 2.08959 2.64901 2.06412 2.64885 2.06400 2.65930 2.65939 2.08791 2.08570 2.08920 2.08793 2.08579 2.08923 2.06859 2.06865 1.87794 1.87669 1.70194 2.10143 1.92982 1.93120 1.86451 2.12509 2.12456 2.03352 2.11569 2.11511 2.05238 1.98161 1.91252 1.87670 1.92743 1.91012 1.85016 1.98205 1.91217 1.87668 1.92749 1.91007 1.85006 2.11689 2.10367 2.06250 2.11692 2.10355 2.06267 2.07543 2.07399 2.13376 1.93474 1.94286 1.92626 1.88131 1.88640 1.89043 1.93506 1.94335 1.92611 1.88124 1.88622 1.88999 2.07317 2.10985 2.10012 2.07314 2.11009 2.09961 1.16050 -1.12705 -3.12543 1.56880 -1.57699 -2.75895 0.37846 -0.38566 2.75174 0.06887 -3.06718 -3.06725 0.07989 -1.49493 0.66918 2.67259 1.64146 -2.47761 -0.47420 -1.50213 0.66209 2.66519 1.64466 -2.47430 -0.47120 3.13970 0.01517 -0.00724 -3.13178 -3.13326 0.01932 0.01369 -3.11692 -1.04246 1.05151 -3.13190 3.08473 -1.10449 0.99529 1.05436 -3.13485 -1.03508 -1.04294 1.05148 -3.13226 3.08437 -1.10441 0.99504 1.05412 -3.13466 -1.03520 0.00335 3.13495 3.12827 -0.02331 -0.01598 -3.12950 3.11488 0.00135 3.13160 -0.00006 -0.00565 -3.13731 -3.12533 -0.01164 0.01192 3.12562 0.00022 0.00018 -0.00033 0.00033 0.00001 0.00009 0.00000 -0.00002 -0.00009 -0.00012 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 0.00008 -0.00002 0.00009 -0.00001 -0.00010 -0.00012 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00010 0.00001 -0.00011 -0.00003 -0.00004 0.00007 0.00007 0.00006 -0.00003 -0.00003 0.00003 -0.00008 0.00005 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00007 -0.00003 0.00009 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00006 -0.00006 0.00001 0.00005 0.00003 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00014 -0.00009 -0.00092 0.00164 0.00006 -0.00021 0.00031 0.00034 0.00003 0.00009 -0.00017 -0.00013 -0.00010 -0.00014 -0.00009 -0.00012 0.00004 -0.00001 0.00001 -0.00002 -0.00027 -0.00023 -0.00009 -0.00008 -0.00005 -0.00009 -0.00010 -0.00006 -0.00007 -0.00008 0.00063 -0.00008 -0.00059 -0.00015 -0.00015 0.00026 0.00052 0.00019 0.00017 -0.00036 -0.00004 -0.00002 0.00006 -0.00033 -0.00003 0.00002 0.00009 0.00014 0.00014 -0.00030 0.00002 -0.00007 0.00020 0.00003 0.00015 -0.00003 -0.00012 0.00014 -0.00001 -0.00015 0.00016 -0.00034 -0.00019 0.00053 -0.00002 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00003 0.00004 -0.00006 0.00004 0.00000 0.00000 -0.00026 0.00002 0.00024 -0.00029 0.00012 0.00018 -0.00497 -0.00516 -0.00518 -0.00057 -0.00038 -0.00019 0.00001 -0.00029 -0.00010 0.00068 -0.00009 0.00066 -0.00011 -0.00007 -0.00020 -0.00005 -0.00005 -0.00018 -0.00003 -0.00040 -0.00035 -0.00020 -0.00042 -0.00037 -0.00022 -0.00058 -0.00049 0.00016 0.00025 0.00039 0.00029 -0.00034 -0.00045 0.00077 0.00082 0.00080 0.00097 0.00103 0.00100 0.00067 0.00073 0.00070 0.00076 0.00082 0.00082 0.00080 0.00087 0.00086 0.00050 0.00056 0.00055 0.00001 0.00024 -0.00007 0.00015 0.00034 -0.00007 0.00045 0.00004 0.00018 -0.00005 -0.00002 -0.00024 -0.00035 0.00006 -0.00015 0.00025 0.00073 0.00023 -0.00007 0.00047 0.00000 0.00023 -0.00011 -0.00014 -0.00013 -0.00021 -0.00002 0.00001 0.00003 -0.00007 -0.00001 0.00007 0.00016 -0.00002 0.00016 0.00000 -0.00006 -0.00013 0.00003 0.00001 0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00002 0.00032 -0.00006 -0.00026 -0.00006 -0.00030 0.00033 -0.00005 0.00003 -0.00009 0.00006 0.00001 -0.00016 0.00014 0.00006 0.00006 -0.00002 0.00010 -0.00009 -0.00013 0.00005 -0.00005 0.00008 -0.00005 0.00006 -0.00010 -0.00006 0.00019 -0.00013 -0.00002 0.00013 -0.00011 -0.00005 -0.00014 0.00018 -0.00002 0.00003 0.00018 -0.00005 -0.00009 -0.00006 -0.00001 0.00000 0.00016 -0.00002 -0.00007 -0.00008 -0.00011 -0.00013 0.00024 -0.00013 0.00002 0.00010 0.00446 0.00436 0.00412 -0.00249 -0.00267 -0.00235 -0.00252 -0.00240 -0.00258 0.00037 0.00127 0.00017 0.00107 -0.00088 -0.00066 -0.00079 -0.00069 -0.00048 -0.00060 -0.00005 -0.00012 -0.00021 -0.00024 -0.00030 -0.00040 0.00058 0.00044 -0.00028 -0.00043 -0.00037 -0.00026 0.00050 0.00061 0.00006 0.00001 0.00007 -0.00014 -0.00019 -0.00012 0.00001 -0.00004 0.00003 -0.00001 -0.00004 -0.00003 0.00005 0.00003 0.00004 0.00017 0.00014 0.00015 -0.00014 0.00011 0.00001 0.00026 -0.00029 -0.00023 -0.00039 -0.00033 0.00019 -0.00006 0.00037 0.00012 0.00002 -0.00004 -0.00016 -0.00022 0.00087 0.00014 -0.00099 0.00212 0.00005 0.00002 0.00021 0.00020 -0.00011 -0.00011 -0.00019 -0.00011 -0.00007 -0.00021 -0.00011 -0.00006 0.00019 -0.00003 0.00017 -0.00002 -0.00033 -0.00036 -0.00006 -0.00007 -0.00003 -0.00006 -0.00006 -0.00003 -0.00010 -0.00010 0.00095 -0.00014 -0.00085 -0.00021 -0.00045 0.00060 0.00047 0.00022 0.00008 -0.00030 -0.00002 -0.00018 0.00020 -0.00027 0.00003 0.00000 0.00019 0.00005 0.00001 -0.00025 -0.00004 0.00002 0.00015 0.00008 0.00005 -0.00009 0.00008 0.00002 -0.00003 -0.00002 0.00005 -0.00038 -0.00032 0.00071 -0.00004 0.00004 0.00013 0.00000 -0.00008 -0.00006 -0.00004 0.00004 0.00011 0.00002 -0.00007 -0.00007 -0.00037 -0.00011 0.00048 -0.00042 0.00014 0.00029 -0.00050 -0.00080 -0.00106 -0.00306 -0.00304 -0.00253 -0.00251 -0.00269 -0.00267 0.00104 0.00118 0.00083 0.00096 -0.00095 -0.00087 -0.00084 -0.00074 -0.00066 -0.00063 -0.00045 -0.00046 -0.00041 -0.00066 -0.00067 -0.00062 0.00001 -0.00005 -0.00012 -0.00018 0.00003 0.00003 0.00016 0.00016 0.00083 0.00083 0.00087 0.00084 0.00084 0.00088 0.00069 0.00069 0.00073 0.00074 0.00078 0.00079 0.00086 0.00089 0.00090 0.00066 0.00070 0.00071 -0.00013 0.00035 -0.00007 0.00041 0.00006 -0.00029 0.00006 -0.00029 0.00037 -0.00010 0.00035 -0.00012 -0.00033 0.00001 -0.00032 0.00003 3.53574 3.06260 3.06346 3.47811 1.89288 2.62972 2.79652 2.79680 2.71781 2.71782 2.92221 2.08926 2.08947 2.92214 2.08929 2.08953 2.64921 2.06409 2.64902 2.06397 2.65898 2.65903 2.08785 2.08563 2.08917 2.08787 2.08573 2.08920 2.06849 2.06855 1.87889 1.87655 1.70110 2.10122 1.92937 1.93179 1.86498 2.12530 2.12464 2.03323 2.11566 2.11493 2.05258 1.98134 1.91255 1.87670 1.92762 1.91016 1.85017 1.98180 1.91213 1.87669 1.92764 1.91015 1.85011 2.11680 2.10374 2.06252 2.11689 2.10352 2.06272 2.07505 2.07366 2.13447 1.93470 1.94290 1.92639 1.88131 1.88632 1.89036 1.93502 1.94339 1.92621 1.88126 1.88615 1.88992 2.07280 2.10974 2.10060 2.07272 2.11023 2.09990 1.16000 -1.12785 -3.12649 1.56573 -1.58003 -2.76148 0.37594 -0.38836 2.74907 0.06991 -3.06600 -3.06643 0.08085 -1.49588 0.66831 2.67176 1.64072 -2.47827 -0.47483 -1.50259 0.66163 2.66478 1.64400 -2.47497 -0.47182 3.13971 0.01512 -0.00736 -3.13196 -3.13323 0.01935 0.01385 -3.11676 -1.04163 1.05233 -3.13104 3.08557 -1.10365 0.99617 1.05505 -3.13416 -1.03435 -1.04219 1.05226 -3.13147 3.08522 -1.10351 0.99595 1.05478 -3.13396 -1.03450 0.00322 3.13530 3.12820 -0.02290 -0.01592 -3.12979 3.11493 0.00106 3.13197 -0.00016 -0.00530 -3.13743 -3.12567 -0.01163 0.01160 3.12565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000056 0.006848 0.001451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.931001e-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 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 2 3 4 11 30 6 7 8 9 10 12 16 17 13 18 19 14 20 15 21 14 15 22 23 24 25 26 27 28 29 1.8706 1.6206 1.6216 1.8394 1.0016 1.3916 1.4797 1.4799 1.4383 1.4383 1.5465 1.1056 1.1057 1.5464 1.1057 1.1058 1.4018 1.0923 1.4017 1.0922 1.4072 1.4073 1.1049 1.1037 1.1056 1.1049 1.1038 1.1056 1.0947 1.0947 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 6 6 7 5 5 9 5 5 5 12 12 16 5 5 5 13 13 18 6 6 14 6 6 15 1 1 14 7 7 7 22 22 23 8 8 8 25 25 26 9 9 11 10 10 11 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 3 4 11 4 11 11 30 7 8 8 9 10 10 12 16 17 16 17 17 13 18 19 18 19 19 14 20 20 15 21 21 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 11 29 29 107.5982 107.5265 97.5142 120.4029 110.5707 110.6494 106.8283 121.7586 121.7284 116.5123 121.22 121.1867 117.5926 113.538 109.5795 107.527 110.4337 109.4417 106.0065 113.5628 109.5591 107.5257 110.4369 109.439 106.0008 121.289 120.5313 118.1727 121.2906 120.5243 118.1822 118.9134 118.8307 122.2555 110.8526 111.3177 110.3664 107.7913 108.0828 108.3134 110.8708 111.3456 110.3578 107.7871 108.0725 108.2886 118.784 120.8854 120.3281 118.7821 120.8993 120.2989 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 11 2 2 3 3 4 4 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 20 20 6 6 21 21 1 1 15 15 1 1 14 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 2 2 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 30 30 30 14 15 14 15 14 15 9 10 9 10 12 16 17 12 16 17 13 18 19 13 18 19 14 20 14 20 15 21 15 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 66.492 -64.575 -179.074 89.8854 -90.3547 -158.076 21.6839 -22.0969 157.663 3.9461 -175.7362 -175.7405 4.5771 -85.6533 38.3413 153.1284 94.0489 -141.9566 -27.1695 -86.0658 37.9351 152.7044 94.2319 -141.7671 -26.9978 179.8917 0.8691 -0.4149 -179.4375 -179.5223 1.1072 0.7843 -178.5862 -59.7288 60.2468 -179.4449 176.742 -63.2824 57.0259 60.4106 -179.6138 -59.3055 -59.7558 60.2452 -179.4651 176.7211 -63.2779 57.0118 60.3965 -179.6025 -59.3129 0.1917 179.6196 179.2367 -1.3355 -0.9156 -179.3072 178.4693 0.0776 179.4277 -0.0034 -0.3235 -179.7547 -179.0685 -0.6669 0.683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.17689999999988 AuxInfo=1/0/N:12,13,7,8,9,10,14,15,6,11,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NC3CCC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s6;s6;s1;s7;s8;s9s11;s10s11;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634963 0.000000 1.455714 2.485934 0.000000 1.454684 2.503171 2.528754 0.000000 5.946112 6.567961 6.543691 6.520453 0.000000 4.535826 5.209866 5.174051 5.151435 1.410286 0.000000 6.796171 7.389283 7.581151 7.128324 1.449447 2.481923 0.000000 6.795758 7.391832 7.150282 7.556852 1.449388 2.481879 2.499684 0.000000 4.024150 4.707795 4.982073 4.302812 2.429345 1.394761 2.842075 3.757039 0.000000 4.023810 4.707553 4.324794 4.961332 2.429372 1.394991 3.757219 2.841903 2.415988 0.000000 1.746043 2.687209 2.595830 2.577855 4.200069 2.789783 5.089957 5.089733 2.416038 2.415991 0.000000 7.157522 7.436895 8.102253 7.490289 2.449548 3.213880 1.519179 3.390831 3.313246 4.452297 5.532913 0.000000 7.156423 8.012025 7.296061 7.874246 2.449573 3.213926 3.379257 1.519251 4.447771 3.318696 5.532274 4.609537 0.000000 2.725986 3.493225 3.847650 2.927091 3.705040 2.415899 4.236868 4.897745 1.394893 2.789666 1.394828 4.595625 5.469958 0.000000 2.725527 3.492817 2.947543 3.829977 3.705082 2.416070 4.897983 4.236679 2.789738 1.394889 1.394824 5.473951 4.599222 2.415871 0.000000 6.616367 7.354381 7.465713 6.737073 2.126847 2.726928 1.095956 3.326480 2.651364 4.072206 4.991538 2.176452 3.889968 3.971026 5.032123 0.000000 7.785937 8.428688 8.483899 8.132798 2.089863 3.363405 1.098178 2.561629 3.883780 4.502162 6.063687 2.127257 3.214186 5.273648 5.744318 1.728057 0.000000 6.617954 7.048651 6.878166 7.553682 2.127552 2.728424 3.332674 1.095881 4.075809 2.649521 4.993311 3.913306 2.176761 5.035526 3.970460 4.203326 3.534472 0.000000 7.785651 8.295777 8.205059 8.508161 2.089215 3.363019 2.564474 1.098269 4.502620 3.882460 6.063454 3.228349 2.127346 5.744667 5.272698 3.533323 2.261523 1.727535 0.000000 4.838190 5.457948 5.909918 4.866402 2.720041 2.190393 2.537618 4.163637 1.084158 3.421697 3.372238 2.849144 4.900080 2.112414 3.872284 2.090431 3.578543 4.652986 4.708786 0.000000 4.837768 5.457275 4.887890 5.890038 2.719968 2.190594 4.163681 2.537370 3.421663 1.084168 3.372239 4.906518 2.861954 3.872226 2.112458 4.648558 4.707776 2.083055 3.575955 4.359494 0.000000 7.644439 7.797144 8.501703 8.142572 2.709968 3.614310 2.165137 3.221339 4.012516 4.641560 6.008223 1.095519 4.598830 5.255311 5.749863 3.083672 2.476630 3.549570 2.837079 3.759509 4.893914 0.000000 6.420907 6.566349 7.472880 6.721115 2.762891 3.033516 2.187881 3.894878 2.813317 4.231161 4.901767 1.093481 5.155183 3.915039 5.031327 2.585469 3.065204 4.235634 3.963373 2.352755 4.853106 1.764504 0.000000 7.985453 8.270358 9.001701 8.172955 3.393001 4.184133 2.156150 4.294945 4.093022 5.481957 6.409909 1.094820 5.392948 5.342561 6.468446 2.489308 2.443932 4.910913 3.981560 3.396124 5.960388 1.770338 1.768299 0.000000 7.640733 8.596670 7.866731 8.185407 2.709241 3.612625 3.202908 2.165728 4.633244 4.017460 6.005108 4.588075 1.095536 5.742070 5.257937 3.517839 2.817406 3.084291 2.478090 4.882641 3.772617 4.731356 5.251205 5.193719 0.000000 6.418885 7.394951 6.424025 7.159159 2.763131 3.033461 3.882820 2.186993 4.225463 2.820410 4.900424 5.153644 1.093620 5.025931 3.919409 4.210117 3.950131 2.584210 3.064707 4.845550 2.370672 5.260951 5.517880 5.997648 1.764898 0.000000 7.985573 8.788913 7.999613 8.797244 3.392984 4.184754 4.285221 2.156265 5.478672 4.098565 6.410424 5.397851 1.094769 6.465750 5.346947 4.888920 3.967380 2.489879 2.443698 5.955159 3.408282 5.210829 6.004686 6.162016 1.770583 1.768303 0.000000 2.891677 3.558207 4.205411 2.580227 4.568111 3.391702 4.845271 5.854594 2.140770 3.875924 2.167734 5.061436 6.434748 1.086469 3.408813 4.415324 5.894702 6.050870 6.634927 2.397895 4.958664 5.827766 4.283335 5.648209 6.604654 6.014563 7.460853 0.000000 2.890044 3.556909 2.596210 4.190792 4.568557 3.392144 5.855099 4.845736 3.875902 2.141213 2.167160 6.437555 5.072347 3.408415 1.086360 6.048484 6.635356 4.411642 5.893112 4.958620 2.398725 6.610916 6.017725 7.462708 5.839558 4.298117 5.659671 4.320740 0.000000 2.242209 0.986080 2.719343 3.385170 6.479629 5.178990 7.414794 7.148811 4.914359 4.511589 2.923349 7.422152 7.821398 3.874679 3.349026 7.522284 8.420845 6.671047 8.036355 5.746213 5.115050 7.646934 6.588137 8.324312 8.509513 7.233236 8.510439 4.155457 3.236268 0.000000 1.2124741 0.2551697 0.2286052 -9.96505 -9.94718 -9.94679 -9.93203 -9.92958 -9.92717 -9.91694 -9.91589 -9.89798 -9.89753 -7.93884 -5.95815 -5.95701 -5.95384 -1.10400 -0.97278 -0.96226 -0.89425 -0.80985 -0.73653 -0.72972 -0.70193 -0.68144 -0.63709 -0.60218 -0.59625 -0.57154 -0.55335 -0.53059 -0.49115 -0.47370 -0.45204 -0.43456 -0.43070 -0.41953 -0.40976 -0.39951 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2.846843 2.849029 4.217946 2.826372 5.152988 5.152112 2.417662 2.417603 0.000000 7.443803 7.597397 8.540303 7.883727 2.531590 3.341181 1.546464 3.411046 3.473035 4.646170 5.722237 0.000000 7.444741 8.202296 7.691153 8.371404 2.532056 3.344909 3.413171 1.546440 4.649210 3.474129 5.728021 4.637512 0.000000 2.804782 3.548170 4.102485 3.148744 3.747064 2.475443 4.318682 4.983033 1.401798 2.833523 1.407244 4.780064 5.696454 0.000000 2.803654 3.552432 3.142930 4.102561 3.746725 2.475396 4.983442 4.317294 2.833555 1.401710 1.407290 5.689460 4.786033 2.464682 0.000000 6.676290 7.359417 7.680410 6.930445 2.123359 2.687388 1.105650 3.363960 2.640977 4.071506 4.965757 2.192695 3.990117 3.964210 5.034441 0.000000 7.894808 8.474704 8.718666 8.389584 2.097093 3.348952 1.105735 2.549207 3.935325 4.522141 6.081642 2.180029 3.122184 5.325743 5.774308 1.766166 0.000000 6.672924 6.953957 7.050248 7.795279 2.123242 2.684632 3.362911 1.105660 4.069698 2.638689 4.960507 3.985935 2.192721 5.029346 3.957893 4.210415 3.571470 0.000000 7.893237 8.229356 8.458390 8.792806 2.097229 3.347594 2.548505 1.105763 4.521609 3.934013 6.078906 3.119319 2.179993 5.771809 5.322303 3.571421 2.304920 1.766130 0.000000 4.950419 5.491717 6.193162 5.104485 2.725899 2.204046 2.577456 4.200371 1.092285 3.461280 3.399681 2.934283 5.066731 2.145680 3.925530 2.073412 3.618639 4.622193 4.681277 0.000000 4.948981 5.511882 5.092454 6.188846 2.725141 2.203928 4.199434 2.576640 3.461084 1.092220 3.399553 5.066048 2.929046 3.925382 2.145653 4.621455 4.679920 2.075938 3.618933 4.384306 0.000000 7.974183 7.979015 8.978558 8.581042 2.810477 3.766508 2.197439 3.233043 4.190452 4.877078 6.235339 1.104875 4.583445 5.467233 6.008012 3.112038 2.532987 3.657312 2.677476 3.848681 5.102267 0.000000 6.737734 6.738841 7.946075 7.132517 2.820976 3.170657 2.202437 3.904233 2.979587 4.439476 5.121743 1.103707 5.221473 4.121042 5.273048 2.572735 3.106632 4.269180 3.822767 2.427408 5.030503 1.784414 0.000000 8.263205 8.446418 9.430895 8.541640 3.476776 4.300481 2.191765 4.328358 4.243020 5.663460 6.590215 1.105556 5.407111 5.518284 6.672988 2.519591 2.518874 5.004729 3.916488 3.487458 6.108242 1.789215 1.790876 0.000000 7.977210 8.847916 8.313266 8.732454 2.811493 3.772025 3.236786 2.197657 4.882060 4.192525 6.244433 4.585809 1.104886 6.018945 5.476192 3.663299 2.681773 3.112222 2.533125 5.103550 3.843046 4.663480 5.306171 5.166450 0.000000 6.739933 7.655972 6.839468 7.692501 2.821939 3.176529 3.907054 2.202803 4.444000 2.982354 5.131234 5.222306 1.103754 5.283666 4.131591 4.274482 3.825948 2.573172 3.106897 5.031300 2.420126 5.304461 5.641518 6.041596 1.784412 0.000000 8.262966 8.942519 8.379482 9.292648 3.477093 4.302992 4.330034 2.191647 5.665653 4.243359 6.594234 5.406072 1.105572 6.678111 5.522284 5.008539 3.919291 2.519411 2.518750 6.108935 3.482979 5.162787 6.039565 6.163967 1.789119 1.790647 0.000000 2.925960 3.605950 4.419884 2.706224 4.639345 3.471325 4.964527 5.962195 2.176847 3.927983 2.175842 5.277291 6.685860 1.094651 3.450773 4.452794 5.992157 6.063471 6.683308 2.479618 5.019642 6.064781 4.519088 5.863284 6.916162 6.292242 7.697551 0.000000 2.923546 3.618566 2.695061 4.415898 4.639064 3.471386 5.962219 4.963605 3.927967 2.176942 2.175598 6.683184 5.277441 3.450552 1.094682 6.065447 6.683901 4.450829 5.990913 5.019830 2.479805 6.911416 6.288161 7.695661 6.065859 4.520322 5.862681 4.344905 0.000000 2.363729 1.001643 3.024769 3.009007 7.572193 6.240572 8.438040 8.400965 5.669835 5.681802 3.675108 8.563798 9.155448 4.429378 4.441378 8.304686 9.460520 7.923757 9.225739 6.399444 6.428393 8.954439 7.679896 9.388554 9.804100 8.569392 9.882969 4.347000 4.373161 0.000000 1.1285766 0.2381121 0.2135938 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= 182 182 182 182 182 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 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= 7750 NPrTT= 38585 LenC2= 6880 LenP2D= 22354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.70D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1066.75529496294 -1066.77954625827 -0.024251295325 -1067.19307623276 -0.413529974490 -1067.28678258758 -0.093706354829 -1067.35998828732 -0.073205699739 -1067.36523245396 -0.005244166635 -1067.36600006413 -0.000767610171 -1067.36622395179 -0.000223887660 -1067.36623799759 -0.000014045801 -1067.36623896196 -0.000000964366 -1067.36628790312 -0.000048941163 -1067.36628811511 -0.000000211989 -1067.36628803436 0.000000080744 -1067.36628819207 -0.000000157708 -1067.36628819869 -0.000000006621 -1067.36628819886 -0.000000000166 -1067.36628819893 -0.000000000073 -1067.36628819894 -0.000000000008 -1067.36628820 18 1.065114765428e+03 -4.828860176738e+03 1.535662907271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 2818572288 MDV= 2660620754 LenX= 2660620754 LenY= 2660584969 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71026622e+00 -1.29275707e-01 1.14465141e+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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.083747849 0.008857680 0.027083890 0.026166012 0.042238577 0.075301363 0.054491203 -0.162465815 -0.008953586 0.055300661 0.114105953 -0.103143335 0.026542585 -0.000317687 -0.000164541 -0.054057844 0.000018556 0.000836409 -0.010779834 0.002199333 -0.000426179 -0.011300342 -0.001876900 0.000556547 0.021532543 0.018310182 -0.008125411 0.020636869 -0.019111719 0.007067515 -0.033889733 0.001881275 0.005920132 -0.003161887 0.011088433 0.003744080 -0.002970522 -0.011120438 -0.003628835 -0.003907106 0.009889450 -0.002798340 -0.003503512 -0.007844525 0.006113876 0.006747138 0.001758590 -0.004438289 -0.004370625 -0.005374896 -0.001078821 0.006893869 -0.001863675 0.004222336 -0.004306834 0.005385304 0.001275243 -0.006068503 0.001951947 -0.000481803 -0.006147540 -0.002046505 0.000374622 -0.002848277 -0.002650302 0.004589853 0.006302664 0.001394521 0.001104335 -0.003973656 0.007020922 -0.000874267 -0.002868068 0.002724050 -0.004396566 0.006120025 -0.001393589 -0.001419551 -0.004109586 -0.006994411 0.000899255 0.005581548 0.002741777 -0.002312476 0.005168893 -0.004760568 -0.000477583 0.000527706 -0.003745517 0.003630125 0.162465815 0.029842537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.44686446424 -1067.44693893096 -0.000074466720 -1067.44692689469 0.000012036277 -1067.44694029173 -0.000013397048 -1067.44693620593 0.000004085802 -1067.44693586519 0.000000340747 -1067.44693636122 -0.000000496031 -1067.44693640041 -0.000000039196 -1067.44693651663 -0.000000116219 -1067.44693651882 -0.000000002184 -1067.44693651893 -0.000000000108 -1067.44693651900 -0.000000000076 -1067.44693651904 -0.000000000037 -1067.44693652 13 1.063150585153e+03 -4.739133126612e+03 1.492536734670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327075. IVT= 127274 IEndB= 127274 NGot= 2818572288 MDV= 2660620754 LenX= 2660620754 LenY= 2660584969 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -88.306185 -18.786316 -18.769453 -18.769407 -14.043951 -9.973997 -9.955508 -9.955490 -9.951046 -9.933934 -9.933829 -9.922828 -9.922758 -9.907164 -9.907097 -7.896677 -5.916287 -5.915191 -5.913941 -0.987579 -0.901171 -0.891328 -0.884730 -0.799611 -0.726094 -0.722920 -0.698898 -0.679987 -0.633398 -0.602721 -0.580067 -0.568813 -0.531172 -0.499303 -0.473019 -0.467199 -0.456973 -0.432562 -0.426296 -0.414413 -0.402277 -0.399247 -0.390513 -0.388378 -0.381359 -0.366095 -0.353528 -0.350036 -0.349727 -0.347880 -0.328864 -0.327733 -0.315577 -0.283753 -0.271154 -0.260111 -0.249590 -0.248827 -0.242870 -0.231735 -0.189859 -0.105822 -0.066679 -0.057097 -0.017335 0.017266 0.023902 0.060048 0.062276 0.063467 0.071028 0.083044 0.089450 0.094645 0.104444 0.108983 0.112789 0.130378 0.137877 0.145499 0.149654 0.158472 0.165549 0.168742 0.180993 0.182172 0.185680 0.196201 0.221404 0.223500 0.233268 0.251394 0.260267 0.273261 0.275662 0.281379 0.285493 0.298211 0.313250 0.319485 0.332205 0.335545 0.354077 0.362211 0.363276 0.375205 0.384489 0.399013 0.407025 0.409681 0.417311 0.420317 0.432158 0.441204 0.446189 0.451120 0.472748 0.505367 0.512420 0.527071 0.554143 0.564723 0.591391 0.603586 0.609266 0.615246 0.622475 0.631676 0.650402 0.704692 0.711932 0.729979 0.747577 0.764341 0.804414 0.805863 0.807523 0.834907 0.842142 0.861301 0.863848 0.890087 0.912661 0.931370 0.953905 0.971249 0.979732 1.005175 1.009666 1.024127 1.055589 1.063526 1.072431 1.083529 1.087602 1.109704 1.110663 1.131086 1.142910 1.212597 1.215548 1.284174 1.310392 1.354698 1.390335 1.441310 1.460558 1.535112 1.617127 5.026065 5.062423 5.096723 7.330323 22.272835 22.495054 22.511175 22.547425 22.553507 22.598886 22.610888 22.624066 22.711325 22.765703 31.541049 41.368169 41.424090 41.464575 191.565397 121.098391 29.119538 29.118545 29.118590 22.046674 15.957482 15.958819 15.959220 15.952643 15.954297 15.954657 15.954220 15.954805 15.957101 15.957101 18.408017 17.470760 17.476923 17.476737 2.577847 2.772670 1.805916 2.865805 1.576030 1.755967 1.406306 1.617837 1.797130 2.117251 1.373717 1.883146 1.477096 1.458964 1.318707 1.773436 1.256783 2.276011 1.164035 1.346007 1.199911 1.784617 1.249894 1.931942 1.161233 1.515707 1.369082 1.673113 1.081357 1.166970 1.634150 1.135705 1.164204 1.346654 1.362879 2.166230 2.262401 2.188087 1.358883 2.188752 2.473602 1.644739 3.318830 2.427564 1.392912 2.497693 2.727893 3.009134 1.413428 1.447915 1.182042 1.461105 0.961141 1.311889 1.655653 1.358124 1.356133 1.374834 1.162132 0.998387 0.938005 1.156434 1.217544 1.313533 1.304395 1.074852 1.445070 1.399177 1.192207 1.290584 1.334469 1.169709 1.259105 1.561304 1.283741 1.292568 2.160982 1.416027 1.804842 1.751898 1.585302 1.557017 1.582530 1.667356 2.051876 2.172943 2.061576 1.913416 2.498524 2.030065 1.761951 1.815354 2.381478 1.880069 2.355244 2.304257 1.978978 2.147587 1.825532 2.271146 2.490445 2.432578 2.654092 2.451297 2.610326 2.615024 2.774967 2.488872 2.271745 1.953581 2.380948 2.640986 2.473590 2.635473 2.438522 2.649849 2.764424 2.614082 2.659987 2.473877 2.910354 2.973599 2.934214 2.879124 2.861647 3.041738 3.138023 2.964646 2.829071 2.743732 3.087070 2.771590 2.847679 2.552286 2.761795 2.654561 2.714563 2.615357 2.743906 2.703688 2.678793 2.589502 3.118734 4.463720 2.847905 4.449471 3.132939 3.020689 4.218920 4.718375 13.804521 13.879738 13.876710 29.723382 57.409350 57.406535 57.409070 57.411837 57.406468 57.379431 57.391738 57.382925 57.399567 57.383971 80.070209 105.861218 105.855714 105.852901 495.335338 1.063150585153D+03 PT3439.200S 2017-08-28T13:54:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O N C C C C C C C C C C H H H H H H H H H H H H H H H 1.174227 -0.588601 -0.551015 -0.534789 -0.138780 0.525421 -0.427312 -0.428088 -0.344668 -0.347807 -0.249554 -0.674268 -0.673015 -0.246688 -0.256586 0.232359 0.230493 0.228764 0.230430 0.255155 0.253690 0.223549 0.246300 0.220173 0.224821 0.248086 0.219063 0.278289 0.275622 0.394729 0.00000 -9.97400 -9.95551 -9.95549 -9.95105 -9.93393 -9.93383 -9.92283 -9.92276 -9.90716 -9.90710 -7.89668 -5.91629 -5.91519 -5.91394 -0.98758 -0.90117 -0.89133 -0.88473 -0.79961 -0.72609 -0.72292 -0.69890 -0.67999 -0.63340 -0.60272 -0.58007 -0.56881 -0.53117 -0.49930 -0.47302 -0.46720 -0.45697 -0.43256 -0.42630 -0.41441 -0.40228 -0.39925 -0.39051 -0.38838 -0.38136 -0.36609 -0.35353 -0.35004 -0.34973 -0.34788 -0.32886 -0.32773 -0.31558 -0.28375 -0.27115 -0.26011 -0.24959 -0.24883 -0.24287 -0.23174 -0.18986 -0.10582 -0.06668 -0.05710 -0.01733 0.01727 0.02390 0.06005 0.06228 0.06347 0.07103 0.08304 0.08945 0.09464 0.10444 0.10898 0.11279 0.13038 0.13788 0.14550 0.14965 0.15847 0.16555 0.16874 0.18099 0.18217 0.18568 0.19620 0.22140 0.22350 0.23327 0.25139 0.26027 0.27326 0.27566 0.28138 0.28549 0.29821 0.31325 0.31948 0.33221 0.33555 0.35408 0.36221 0.36328 0.37521 0.38449 0.39901 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74107 1.22733 0.97807 1.00479 1.16142 0.54437 1.79848 1.79640 1.79513 0.20886 0.20791 0.21009 0.71917 0.70509 0.66398 0.50083 0.27997 0.47065 1.13266 0.85919 0.96498 0.95992 1.05404 1.29866 0.98159 0.35586 0.56535 0.40105 1.13288 0.85887 0.98279 1.01154 1.20851 0.84850 1.20121 0.48666 0.30077 0.48425 1.13288 0.85887 0.98281 1.01148 1.20034 1.00906 1.04823 0.48282 0.38785 0.40199 1.15911 0.83114 0.80990 0.72694 0.94210 0.97831 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0.51029 0.24955 0.50848 0.27050 0.50812 0.21592 0.50803 0.21578 0.47605 0.14843 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H 0.986389 -0.573315 -0.515967 -0.516333 -0.153283 0.474099 -0.400971 -0.400592 -0.337298 -0.336445 -0.110746 -0.656648 -0.657083 -0.243591 -0.242751 0.228511 0.227291 0.228834 0.227205 0.241117 0.241339 0.220016 0.240401 0.220894 0.220083 0.240156 0.221013 0.275958 0.276189 0.375526 0.00000 -3.42576336e+00 2.07669082e-01 4.49081683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7074 0.5278 1.1415 8.7978 -97.5033 -95.1195 -102.5193 3.3530 8.9586 -2.4849 0.8774 3.2612 -4.1386 3.3530 8.9586 -2.4849 -142.5160 13.6409 -11.6233 -50.6610 21.5568 52.5865 -19.9340 0.5668 -0.9857 9.6777 -4999.6756 -1025.1072 -374.5184 119.6689 268.9544 43.0142 -29.0913 -31.3629 -5.9057 -1103.5791 -904.3872 -240.4853 19.8298 -3.5463 0.9244 0 -1067.4469365 6.423E-9 1.205E-4 0.6523289,2.4246434,-3.0769723,2.4928872,6.6605264,-1.8474256 C01 [X(C10H15N1O3S1)] -3.4257634 0.2076691 0.4490817 @ 0.000386119 0.000346548 -0.000376748 0.000009597 0.000101565 0.000162578 0.000033409 -0.000173887 -0.000058786 -0.000094357 -0.000253124 0.000186971 -0.000079743 -0.000004863 0.000014379 0.000277333 -0.000010380 0.000005511 0.000000519 0.000014534 -0.000015695 0.000006337 -0.000013737 -0.000000990 -0.000195550 -0.000053416 0.000040844 -0.000213482 0.000093963 -0.000029279 -0.000606566 -0.000046713 0.000064795 0.000017738 -0.000050549 -0.000031373 0.000021231 0.000059842 0.000036649 0.000266751 -0.000029777 -0.000012930 0.000254840 0.000004857 -0.000039518 -0.000029914 -0.000017657 0.000015535 0.000006298 0.000015314 -0.000008666 -0.000015857 0.000017393 -0.000016866 0.000002255 -0.000007735 0.000012617 0.000036662 -0.000006058 -0.000004580 0.000014995 -0.000001607 -0.000002293 0.000004965 0.000009725 -0.000011253 -0.000015773 0.000004488 -0.000006427 0.000003838 0.000004270 0.000019540 0.000001052 -0.000006716 0.000012046 -0.000014958 -0.000006504 0.000007362 0.000000866 -0.000001736 -0.000015925 -0.000042475 -0.000003398 0.000010949 -0.000036708 0.000015570 0.000003046 0.000000579 -0.000000212 0.000038510 214.17689999999988 AuxInfo=1/0/N:12,13,7,8,9,10,14,15,6,11,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NC3CCC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s6;s6;s1;s7;s8;s9s11;s10s11;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000118833 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:12,13,7,8,9,10,14,15,6,11,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NC3CCC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s6;s6;s1;s7;s8;s9s11;s10s11;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32207.inp" -scrdir="/scratch/" chk=000118833-Freq.chk nprocshared=8 mem=21GB #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 000118833 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000593 0.000119 0.023257 0.008501 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.072363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.9989109842 188 432 188 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 214.17689999999988 AuxInfo=1/0/N:12,13,7,8,9,10,14,15,6,11,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NC3CCC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s6;s6;s1;s7;s8;s9s11;s10s11;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.870577 0.000000 1.620584 2.821063 0.000000 1.621636 2.820595 2.813528 0.000000 6.057327 6.577766 6.794943 6.798804 0.000000 4.665758 5.256183 5.447928 5.451382 1.391573 0.000000 6.951346 7.456500 7.881617 7.423994 1.479745 2.508740 0.000000 6.950184 7.413223 7.431708 7.896612 1.479899 2.508508 2.516907 0.000000 4.109541 4.726770 5.236938 4.531461 2.465736 1.438258 2.917303 3.832000 0.000000 4.108643 4.732863 4.524971 5.237208 2.465343 1.438269 3.831837 2.916451 2.460382 0.000000 1.839416 2.789700 2.846843 2.849028 4.217945 2.826372 5.152988 5.152112 2.417662 2.417603 0.000000 7.443803 7.597397 8.540303 7.883727 2.531591 3.341181 1.546464 3.411046 3.473034 4.646170 5.722237 0.000000 7.444740 8.202296 7.691153 8.371403 2.532056 3.344908 3.413172 1.546440 4.649209 3.474128 5.728020 4.637512 0.000000 2.804781 3.548169 4.102484 3.148743 3.747064 2.475443 4.318682 4.983034 1.401799 2.833523 1.407243 4.780065 5.696454 0.000000 2.803654 3.552431 3.142930 4.102561 3.746725 2.475396 4.983442 4.317294 2.833556 1.401711 1.407290 5.689461 4.786032 2.464682 0.000000 6.676290 7.359416 7.680410 6.930444 2.123358 2.687387 1.105649 3.363960 2.640977 4.071506 4.965757 2.192694 3.990117 3.964210 5.034441 0.000000 7.894808 8.474704 8.718666 8.389583 2.097093 3.348952 1.105735 2.549207 3.935325 4.522141 6.081641 2.180029 3.122183 5.325743 5.774308 1.766166 0.000000 6.672924 6.953956 7.050248 7.795278 2.123242 2.684632 3.362912 1.105660 4.069697 2.638688 4.960506 3.985936 2.192721 5.029346 3.957893 4.210415 3.571470 0.000000 7.893237 8.229356 8.458391 8.792806 2.097230 3.347594 2.548505 1.105763 4.521609 3.934013 6.078906 3.119320 2.179993 5.771810 5.322303 3.571421 2.304920 1.766131 0.000000 4.950419 5.491716 6.193162 5.104484 2.725898 2.204047 2.577456 4.200371 1.092284 3.461280 3.399680 2.934283 5.066731 2.145680 3.925530 2.073412 3.618640 4.622193 4.681277 0.000000 4.948981 5.511881 5.092454 6.188846 2.725142 2.203928 4.199435 2.576640 3.461085 1.092220 3.399553 5.066049 2.929046 3.925382 2.145652 4.621456 4.679921 2.075938 3.618934 4.384306 0.000000 7.974184 7.979015 8.978558 8.581042 2.810478 3.766508 2.197439 3.233044 4.190452 4.877079 6.235339 1.104875 4.583446 5.467234 6.008013 3.112039 2.532987 3.657313 2.677476 3.848681 5.102268 0.000000 6.737735 6.738841 7.946075 7.132517 2.820976 3.170657 2.202437 3.904234 2.979587 4.439476 5.121743 1.103707 5.221473 4.121042 5.273048 2.572734 3.106632 4.269181 3.822767 2.427408 5.030504 1.784414 0.000000 8.263205 8.446417 9.430895 8.541639 3.476775 4.300481 2.191764 4.328357 4.243020 5.663460 6.590215 1.105555 5.407111 5.518285 6.672989 2.519591 2.518874 5.004729 3.916487 3.487458 6.108243 1.789214 1.790876 0.000000 7.977210 8.847916 8.313267 8.732454 2.811493 3.772025 3.236787 2.197657 4.882060 4.192525 6.244433 4.585809 1.104886 6.018945 5.476192 3.663299 2.681772 3.112222 2.533125 5.103550 3.843046 4.663480 5.306171 5.166449 0.000000 6.739934 7.655971 6.839469 7.692501 2.821939 3.176529 3.907055 2.202803 4.444000 2.982354 5.131234 5.222306 1.103753 5.283666 4.131591 4.274482 3.825948 2.573171 3.106897 5.031301 2.420126 5.304462 5.641518 6.041596 1.784413 0.000000 8.262966 8.942518 8.379483 9.292648 3.477093 4.302991 4.330034 2.191647 5.665653 4.243359 6.594233 5.406072 1.105572 6.678111 5.522284 5.008539 3.919290 2.519410 2.518750 6.108935 3.482980 5.162787 6.039565 6.163966 1.789119 1.790647 0.000000 2.925960 3.605950 4.419883 2.706224 4.639345 3.471325 4.964527 5.962195 2.176848 3.927984 2.175842 5.277291 6.685860 1.094651 3.450773 4.452794 5.992158 6.063472 6.683309 2.479618 5.019642 6.064782 4.519088 5.863285 6.916162 6.292242 7.697552 0.000000 2.923546 3.618567 2.695062 4.415898 4.639064 3.471386 5.962219 4.963605 3.927968 2.176941 2.175598 6.683184 5.277440 3.450552 1.094682 6.065447 6.683900 4.450828 5.990913 5.019830 2.479804 6.911417 6.288162 7.695661 6.065859 4.520322 5.862681 4.344905 0.000000 2.363729 1.001643 3.024769 3.009006 7.572192 6.240571 8.438039 8.400965 5.669835 5.681802 3.675108 8.563797 9.155447 4.429378 4.441378 8.304685 9.460520 7.923756 9.225739 6.399443 6.428392 8.954439 7.679895 9.388554 9.804100 8.569392 9.882968 4.347000 4.373161 0.000000 C10H15NO3S 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 0 214.17689999999988 AuxInfo=1/0/N:12,13,7,8,9,10,14,15,6,11,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:30SOO1O1NC3CCC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s5;s6;s6;s1;s7;s8;s9s11;s10s11;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1285767 0.2381121 0.2135938 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= 7750 NPrTT= 38585 LenC2= 6880 LenP2D= 22354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.70D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1066.79998979463 -1066.64323668157 0.156753113060 -1066.85248902036 -0.209252338791 -1066.32088471177 0.531604308596 -1067.43113707660 -1.110252364836 -1067.44015196735 -0.009014890747 -1067.44660123309 -0.006449265739 -1067.44690944987 -0.000308216779 -1067.44695176091 -0.000042311037 -1067.44696052048 -0.000008759570 -1067.44696229459 -0.000001774117 -1067.44693338939 0.000028905205 -1067.44692961697 0.000003772423 -1067.44693374965 -0.000004132682 -1067.44693371881 0.000000030841 -1067.44693384306 -0.000000124254 -1067.44693385498 -0.000000011920 -1067.44693385650 -0.000000001524 -1067.44693385661 -0.000000000103 -1067.44693385660 0.000000000004 -1067.44693386 20 1.063150594841e+03 -4.739133224357e+03 1.492536784676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327387. IVT= 127586 IEndB= 127586 NGot= 2818572288 MDV= 2660620442 LenX= 2660620442 LenY= 2660584657 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= 17766 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= 2818571796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 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= 8.33D-15 1.08D-09 XBig12= 6.83D+02 1.61D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 2.68D+02 4.82D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 8.46D-01 1.90D-01. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 1.31D-03 7.56D-03. 55 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 1.87D-07 4.25D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 2.34D-11 8.68D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 4.02D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.777 0.166 144.073 -0.150 8.820 102.502 451.072 -4.347 323.968 13.080 39.486 215.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1180.100S 2017-08-28T13:57:44.000+02:00 -88.30619 -18.78631 -18.76945 -18.76941 -14.04395 -9.97400 -9.95551 -9.95549 -9.95105 -9.93393 -9.93383 -9.92283 -9.92276 -9.90716 -9.90710 -7.89668 -5.91629 -5.91519 -5.91394 -0.98758 -0.90117 -0.89133 -0.88473 -0.79961 -0.72609 -0.72292 -0.69890 -0.67999 -0.63340 -0.60272 -0.58007 -0.56881 -0.53117 -0.49930 -0.47302 -0.46720 -0.45697 -0.43256 -0.42629 -0.41441 -0.40228 -0.39925 -0.39051 -0.38838 -0.38136 -0.36610 -0.35353 -0.35004 -0.34973 -0.34788 -0.32886 -0.32773 -0.31558 -0.28375 -0.27115 -0.26011 -0.24959 -0.24883 -0.24287 -0.23174 -0.18986 -0.10582 -0.06668 -0.05710 -0.01733 0.01727 0.02390 0.06005 0.06228 0.06346 0.07103 0.08304 0.08945 0.09464 0.10444 0.10898 0.11279 0.13038 0.13788 0.14550 0.14966 0.15847 0.16555 0.16874 0.18099 0.18217 0.18568 0.19620 0.22140 0.22350 0.23327 0.25139 0.26027 0.27326 0.27566 0.28138 0.28549 0.29821 0.31324 0.31949 0.33220 0.33554 0.35407 0.36221 0.36327 0.37520 0.38449 0.39901 0.40702 0.40967 0.41731 0.42031 0.43215 0.44120 0.44619 0.45111 0.47274 0.50536 0.51241 0.52707 0.55414 0.56473 0.59139 0.60359 0.60927 0.61524 0.62247 0.63168 0.65039 0.70471 0.71193 0.72998 0.74757 0.76434 0.80442 0.80586 0.80753 0.83491 0.84214 0.86130 0.86385 0.89009 0.91266 0.93136 0.95391 0.97124 0.97973 1.00518 1.00967 1.02411 1.05558 1.06353 1.07243 1.08353 1.08760 1.10970 1.11066 1.13108 1.14291 1.21260 1.21555 1.28418 1.31040 1.35470 1.39033 1.44131 1.46056 1.53511 1.61713 5.02607 5.06242 5.09671 7.33032 22.27284 22.49505 22.51118 22.54742 22.55351 22.59889 22.61089 22.62407 22.71133 22.76570 31.54105 41.36817 41.42409 41.46457 191.56540 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H 0.986381 -0.573319 -0.515968 -0.516332 -0.153222 0.474064 -0.401047 -0.400637 -0.337296 -0.336443 -0.110699 -0.656631 -0.657095 -0.243571 -0.242816 0.228534 0.227307 0.228851 0.227217 0.241113 0.241341 0.220014 0.240402 0.220893 0.220089 0.240163 0.221018 0.275951 0.276213 0.375526 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 S O O O N C C C C C C C C C C 0.986381 -0.197792 -0.515968 -0.516332 -0.153222 0.474064 0.054793 0.055431 -0.096184 -0.095101 -0.110699 0.024677 0.024175 0.032380 0.033397 0.00000 3.41779282e+00 -1.89423289e-01 5.13436928e-01 2.50777347e+02 1.65937580e-01 1.44073387e+02 -1.50241155e-01 8.82045416e+00 1.02501599e+02 -7.0022 -1.7475 -0.0022 -0.0013 0.0021 15.0468 27.5573 45.7198 59.9753 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 27.4097 45.6851 59.6683 84.9766 105.4914 111.1727 127.6745 166.1977 169.8929 207.4358 214.6378 220.5624 260.2797 283.2421 303.8644 313.6078 349.6883 376.6859 388.9050 422.3414 425.8746 462.4853 501.8709 535.4255 554.2541 579.8283 618.9796 712.7388 726.4043 787.2747 791.6725 804.9245 821.2818 828.1027 889.7592 925.3815 954.8054 960.0001 966.2679 974.3547 1014.6387 1043.0046 1063.6589 1075.3489 1078.8293 1095.4847 1132.4707 1162.1681 1199.6070 1203.9059 1269.8744 1288.3670 1309.2779 1341.6095 1351.8229 1378.8768 1390.4972 1393.0999 1399.8394 1441.1454 1468.2580 1469.2583 1479.1182 1483.8107 1495.0089 1496.8038 1517.9676 1565.5251 1610.8333 2986.7286 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