Gaussian 09 GINC-KIMIK2131 CBGUSER 000067151 EM64L-G09RevD.01 2-Jun-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 156.09779999999995 0 1 AuxInfo=1/0/N:5,7,6,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10094.inp" -scrdir="/scratch/" chk=000067151.chk nprocshared=8 mem=31GB #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 000067151 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 11 29 12 30 5 6 9 7 8 10 7 13 14 8 15 16 17 18 19 20 11 21 22 12 23 24 25 26 27 28 1.4221 0.9725 1.4221 0.9724 1.4681 1.4681 1.4616 1.4681 1.468 1.4615 1.5326 1.0985 1.0938 1.5327 1.0968 1.0985 1.0984 1.0936 1.0967 1.0984 1.5193 1.0981 1.0977 1.5192 1.0982 1.0976 1.0953 1.0915 1.0949 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 12 5 5 6 7 7 8 3 3 3 7 7 13 3 3 3 8 8 15 4 4 4 5 5 17 4 4 4 6 6 19 3 3 3 11 11 21 4 4 4 12 12 23 1 1 1 9 9 25 2 2 2 10 10 27 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 6 9 9 8 10 10 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 107.5569 107.607 110.4474 110.8067 110.8007 110.4167 110.8034 110.8063 110.8792 111.0794 111.7745 109.8453 105.3019 107.7589 110.8538 109.7801 110.8897 108.2642 109.6301 107.3212 110.8541 111.0854 111.8211 109.8556 105.2765 107.7454 110.8326 109.7741 110.9058 108.2733 109.6403 107.3132 110.0001 112.0275 110.1129 109.98 108.4958 106.1012 110.0065 111.8633 110.2904 110.1046 108.3618 106.0912 109.4493 108.3745 105.0189 111.8985 113.222 108.5566 109.4555 107.8782 105.5118 111.3506 113.8351 108.496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 29 29 29 30 30 30 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 25 26 10 27 28 7 13 14 7 13 14 8 15 16 8 15 16 11 21 22 11 21 22 5 17 18 5 17 18 6 19 20 6 19 20 12 23 24 12 23 24 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 -60.7443 61.537 177.4063 60.0089 -178.6818 -62.867 56.6633 -65.7776 173.8264 179.8326 57.3918 -63.0042 -56.7046 -176.2685 65.3128 -179.8775 60.5586 -57.8601 61.404 -61.2464 -179.0708 -175.6308 61.7188 -56.1056 56.7713 -65.6694 173.9159 179.9241 57.4834 -62.9313 -56.815 -176.3731 65.2119 -179.9661 60.4758 -57.9392 61.4048 -61.2964 -179.1204 -175.6677 61.6311 -56.1929 -56.9375 66.2156 -178.0275 66.218 -170.629 -54.872 -178.0008 -54.8477 60.9093 57.0276 177.4818 -65.736 177.4962 -62.0496 54.7326 -65.7228 54.7313 171.5135 178.4629 58.3143 -64.7577 -57.6875 -177.8361 59.0919 57.9572 -62.1914 174.7366 178.467 59.2801 -63.7492 -57.8016 -176.9885 59.9822 57.8234 -61.3635 175.6072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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= 5886 NPrTT= 29226 LenC2= 5447 LenP2D= 18494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.65D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00340 0.00537 0.00681 0.00866 0.00940 0.01162 0.01327 0.01397 0.01730 0.02531 0.02824 0.04262 0.04365 0.04424 0.04607 0.04916 0.05009 0.05455 0.05554 0.05641 0.05729 0.05748 0.05841 0.05965 0.06177 0.06194 0.07722 0.08856 0.08923 0.09007 0.09063 0.09145 0.09312 0.09466 0.09575 0.11638 0.11812 0.12649 0.12809 0.12919 0.13591 0.14283 0.14373 0.15846 0.16032 0.16904 0.16998 0.18562 0.20348 0.21696 0.21945 0.22075 0.25194 0.27955 0.29252 0.30444 0.30879 0.32889 0.33453 0.33848 0.33853 0.33863 0.33869 0.33899 0.33955 0.34004 0.34041 0.34136 0.34188 0.34283 0.34385 0.34447 0.34571 0.34677 0.35295 0.35978 0.36408 0.36800 0.38629 0.42096 0.43503 0.52879 0.52924 RFO step: Lambda=-1.18391164D-07. 1 2 3 0.00190288 0.00000235 0.00000000 0.00000202 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.78155 1.87187 2.78196 1.87256 2.80563 2.80538 2.80077 2.80416 2.80434 2.79636 2.90601 2.11532 2.08752 2.90617 2.09033 2.11505 2.11677 2.08781 2.08967 2.11556 2.91702 2.11294 2.09590 2.91596 2.12342 2.08916 2.09615 2.08271 2.07976 2.09812 1.90236 1.90053 1.91922 1.97079 1.97155 1.92224 1.97809 1.97277 1.92756 1.94014 1.90806 1.89966 1.90274 1.88484 1.92636 1.89781 1.94871 1.90684 1.89500 1.88841 1.92863 1.94027 1.90860 1.89740 1.90218 1.88589 1.92622 1.89666 1.94876 1.90798 1.89483 1.88873 1.95619 1.96690 1.88199 1.89778 1.89252 1.86486 1.96000 1.95443 1.89739 1.90753 1.87785 1.86246 1.94804 1.95267 1.81496 1.90975 1.94345 1.89301 1.94181 1.83437 1.93212 1.91776 1.94189 1.89226 -1.12261 1.02401 3.06351 1.08205 -3.12637 -1.08675 1.01023 -1.10025 3.10376 -3.05339 1.11931 -0.95986 -1.01400 -3.10539 1.09551 3.05005 0.95865 -1.12362 1.36006 -0.78756 -2.84146 -2.73150 1.40406 -0.64984 1.00557 -1.10288 3.09939 -3.04821 1.12653 -0.95438 -1.00861 -3.10060 1.10062 3.04222 0.95024 -1.13172 1.37095 -0.78299 -2.83642 -2.70938 1.41987 -0.63356 -1.00990 1.12391 -3.10758 1.12454 -3.02484 -0.97315 -3.10662 -0.97281 1.07889 1.01692 3.10207 -1.12422 3.10286 -1.09518 0.96173 -1.12435 0.96080 3.01770 -3.10466 1.00764 -1.08485 -0.91850 -3.08939 1.10131 1.10306 -1.06783 3.12287 3.11050 1.08640 -1.00941 -0.99272 -3.01682 1.17055 1.02324 -1.00086 -3.09667 0.00002 0.00001 0.00000 0.00003 0.00002 0.00006 -0.00001 0.00002 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00010 -0.00009 0.00014 -0.00009 0.00004 -0.00009 -0.00005 0.00003 -0.00006 -0.00008 0.00011 0.00001 -0.00010 0.00001 0.00009 0.00013 0.00001 0.00001 0.00011 -0.00008 0.00016 0.00000 -0.00007 0.00029 -0.00002 -0.00001 0.00006 0.00005 0.00000 -0.00013 -0.00016 0.00000 0.00003 -0.00025 -0.00004 0.00006 -0.00049 0.00009 -0.00003 -0.00002 -0.00002 0.00006 -0.00009 -0.00010 -0.00005 -0.00008 0.00015 0.00011 -0.00002 0.00004 -0.00006 0.00008 0.00004 -0.00002 -0.00009 -0.00003 -0.00005 -0.00010 0.00016 0.00007 -0.00004 -0.00001 0.00017 -0.00028 -0.00032 0.00027 0.00018 0.00015 0.00001 -0.00039 -0.00006 0.00011 0.00018 -0.00013 -0.00011 0.00004 0.00038 -0.00010 -0.00009 -0.00010 -0.00004 -0.00006 0.00019 -0.00014 0.00016 0.00062 0.00093 0.00079 -0.00118 -0.00102 -0.00089 -0.00009 -0.00012 0.00003 -0.00041 -0.00044 -0.00029 -0.00009 -0.00018 -0.00008 0.00008 -0.00001 0.00009 -0.00052 -0.00022 -0.00037 -0.00072 -0.00041 -0.00056 -0.00010 -0.00014 -0.00005 -0.00074 -0.00078 -0.00069 -0.00015 -0.00030 -0.00016 0.00018 0.00003 0.00018 -0.00168 -0.00173 -0.00171 -0.00210 -0.00214 -0.00212 0.00018 0.00017 0.00007 0.00020 0.00018 0.00009 0.00011 0.00009 0.00000 0.00023 0.00025 0.00033 0.00021 0.00023 0.00030 0.00033 0.00035 0.00043 0.00142 0.00139 0.00132 0.00140 0.00137 0.00130 0.00159 0.00156 0.00149 -0.00001 -0.00002 -0.00026 0.00006 0.00005 -0.00019 0.00031 0.00030 0.00006 0.00010 -0.00003 0.00003 -0.00002 0.00007 0.00016 0.00007 0.00009 0.00024 0.00004 -0.00007 -0.00003 -0.00001 -0.00008 -0.00003 -0.00007 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 -0.00006 -0.00005 -0.00001 -0.00002 0.00001 -0.00004 -0.00005 -0.00006 -0.00002 -0.00017 -0.00011 -0.00007 0.00012 0.00026 -0.00008 -0.00010 -0.00007 -0.00010 0.00004 0.00005 0.00002 0.00004 -0.00005 -0.00007 0.00002 0.00002 0.00008 -0.00008 0.00005 -0.00012 0.00004 -0.00006 0.00005 0.00010 0.00000 0.00005 0.00000 -0.00007 0.00010 -0.00010 0.00004 0.00000 0.00002 0.00011 -0.00004 -0.00005 -0.00005 0.00013 -0.00003 0.00011 -0.00018 0.00002 -0.00005 0.00009 -0.00005 -0.00004 0.00015 -0.00013 -0.00002 -0.00009 -0.00020 0.00004 -0.00008 0.00034 -0.00004 0.00054 0.00076 0.00069 -0.00147 -0.00174 -0.00188 0.00037 0.00038 0.00039 0.00076 0.00077 0.00078 -0.00010 -0.00016 -0.00024 -0.00041 -0.00047 -0.00055 0.00138 0.00141 0.00139 0.00160 0.00163 0.00161 0.00019 0.00018 0.00020 -0.00005 -0.00006 -0.00005 -0.00001 -0.00016 -0.00016 0.00025 0.00010 0.00010 -0.00097 -0.00080 -0.00079 -0.00123 -0.00106 -0.00105 -0.00043 -0.00043 -0.00034 -0.00043 -0.00042 -0.00034 -0.00045 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-0.00265 -0.00276 -0.00277 0.00028 0.00027 0.00042 0.00034 0.00033 0.00048 -0.00019 -0.00034 -0.00032 -0.00033 -0.00048 -0.00046 0.00085 0.00119 0.00102 0.00088 0.00121 0.00105 0.00009 0.00004 0.00015 -0.00079 -0.00084 -0.00074 -0.00016 -0.00046 -0.00031 0.00043 0.00013 0.00028 -0.00265 -0.00253 -0.00250 -0.00332 -0.00320 -0.00317 -0.00025 -0.00026 -0.00027 -0.00023 -0.00024 -0.00025 -0.00034 -0.00036 -0.00036 0.00016 0.00027 0.00039 0.00016 0.00027 0.00038 0.00033 0.00044 0.00056 0.00257 0.00244 0.00239 0.00256 0.00242 0.00237 0.00264 0.00250 0.00245 0.00012 0.00046 0.00011 0.00012 0.00046 0.00010 0.00021 0.00055 0.00020 2.78159 1.87193 2.78191 1.87268 2.80560 2.80559 2.80075 2.80420 2.80461 2.79634 2.90586 2.11540 2.08752 2.90600 2.09032 2.11507 2.11689 2.08780 2.08966 2.11561 2.91696 2.11304 2.09585 2.91588 2.12368 2.08915 2.09611 2.08272 2.07974 2.09810 1.90207 1.90026 1.91915 1.97094 1.97156 1.92212 1.97806 1.97221 1.92756 1.94016 1.90809 1.89966 1.90285 1.88470 1.92619 1.89778 1.94865 1.90706 1.89503 1.88843 1.92855 1.94025 1.90862 1.89750 1.90225 1.88580 1.92625 1.89660 1.94859 1.90823 1.89479 1.88872 1.95618 1.96710 1.88183 1.89742 1.89275 1.86498 1.96028 1.95441 1.89711 1.90729 1.87798 1.86259 1.94799 1.95251 1.81495 1.91027 1.94322 1.89290 1.94162 1.83413 1.93211 1.91788 1.94209 1.89238 -1.12145 1.02570 3.06499 1.07940 -3.12913 -1.08952 1.01051 -1.09999 3.10417 -3.05304 1.11964 -0.95938 -1.01419 -3.10573 1.09520 3.04972 0.95817 -1.12408 1.36091 -0.78638 -2.84044 -2.73062 1.40527 -0.64879 1.00566 -1.10284 3.09954 -3.04900 1.12569 -0.95512 -1.00878 -3.10106 1.10031 3.04265 0.95037 -1.13144 1.36829 -0.78552 -2.83891 -2.71271 1.41667 -0.63673 -1.01015 1.12364 -3.10785 1.12431 -3.02509 -0.97340 -3.10696 -0.97317 1.07852 1.01708 3.10234 -1.12383 3.10302 -1.09491 0.96211 -1.12402 0.96124 3.01825 -3.10209 1.01008 -1.08246 -0.91595 -3.08697 1.10368 1.10569 -1.06533 3.12532 3.11062 1.08686 -1.00930 -0.99260 -3.01636 1.17066 1.02345 -1.00031 -3.09647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.006989 0.001903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.126378e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 11 29 12 30 5 6 9 7 8 10 7 13 14 8 15 16 17 18 19 20 11 21 22 12 23 24 25 26 27 28 1.4719 0.9905 1.4722 0.9909 1.4847 1.4845 1.4821 1.4839 1.484 1.4798 1.5378 1.1194 1.1047 1.5379 1.1062 1.1192 1.1201 1.1048 1.1058 1.1195 1.5436 1.1181 1.1091 1.5431 1.1237 1.1055 1.1092 1.1021 1.1006 1.1103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 11 12 5 5 6 7 7 8 3 3 3 7 7 13 3 3 3 8 8 15 4 4 4 5 5 17 4 4 4 6 6 19 3 3 3 11 11 21 4 4 4 12 12 23 1 1 1 9 9 25 2 2 2 10 10 27 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 29 30 6 9 9 8 10 10 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 108.9974 108.8925 109.9635 112.918 112.9618 110.1363 113.3364 113.0316 110.4413 111.1618 109.3237 108.8422 109.0192 107.9933 110.3725 108.7367 111.6529 109.2538 108.5755 108.1977 110.5023 111.1695 109.3549 108.7131 108.9867 108.0536 110.3645 108.6705 111.6559 109.3189 108.5659 108.2162 112.0815 112.6949 107.8302 108.735 108.4334 106.8484 112.2995 111.9806 108.7125 109.2935 107.5929 106.7111 111.6142 111.8799 103.9894 109.4206 111.3517 108.4616 111.2576 105.1017 110.7026 109.8797 111.2622 108.4187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 29 29 29 30 30 30 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 25 26 10 27 28 7 13 14 7 13 14 8 15 16 8 15 16 11 21 22 11 21 22 5 17 18 5 17 18 6 19 20 6 19 20 12 23 24 12 23 24 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 -64.3209 58.6714 175.5262 61.997 -179.1276 -62.2662 57.8821 -63.0399 177.8321 -174.9462 64.1317 -54.9962 -58.0977 -177.9259 62.7684 174.7551 54.9269 -64.3788 77.9256 -45.124 -162.8038 -156.5036 80.4469 -37.233 57.6147 -63.1906 177.5822 -174.6494 64.5454 -54.6819 -57.7893 -177.6512 63.0611 174.3066 54.4447 -64.843 78.5494 -44.8619 -162.5146 -155.2362 81.3525 -36.3003 -57.8629 64.395 -178.0514 64.4313 -173.3108 -55.7572 -177.996 -55.738 61.8156 58.2652 177.7353 -64.4128 177.781 -62.7489 55.103 -64.4206 55.0495 172.9014 -177.8839 57.7333 -62.1571 -52.6264 -177.0092 63.1004 63.2006 -61.1823 178.9273 178.2186 62.246 -57.8351 -56.8784 -172.8511 67.0678 58.6275 -57.3452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:5,7,6,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.822001 0.000000 3.685138 6.447136 0.000000 6.446744 3.685095 2.891118 0.000000 4.184892 5.647697 1.468057 2.471027 0.000000 4.811068 6.126046 1.468082 2.470715 2.411701 0.000000 5.648358 4.184802 2.471381 1.468080 1.532579 2.857292 0.000000 6.126421 4.811029 2.471100 1.467996 2.857262 1.532669 2.411200 0.000000 2.401964 7.821206 1.461606 4.245066 2.411611 2.411545 3.774710 3.774510 0.000000 7.821605 2.401958 4.245655 1.461515 3.774368 3.774214 2.411508 2.411481 5.653311 0.000000 1.422077 8.467309 2.442049 5.154047 2.882645 3.753929 4.282850 4.911307 1.519311 6.482733 0.000000 8.466655 1.422062 5.154037 2.441986 4.282040 4.910820 2.882591 3.753833 6.481853 1.519208 7.137830 0.000000 4.331894 5.848125 2.126505 2.775309 1.098533 2.726062 2.167641 3.305249 2.661495 4.115435 3.252441 4.429106 0.000000 3.868972 6.153190 2.131444 3.373744 1.093842 3.376210 2.104783 3.824798 2.713870 4.512534 2.559160 4.837637 1.770956 0.000000 4.932978 6.948188 2.109039 3.402248 3.364992 1.096799 3.837320 2.146092 2.665958 4.551794 4.041429 5.824063 3.733493 4.213680 0.000000 4.980177 6.335180 2.124147 2.767732 2.719477 1.098489 3.297256 2.164940 2.662128 4.108698 4.094020 5.071759 2.573607 3.743078 1.768350 0.000000 5.850081 4.333128 2.775832 2.126527 2.167703 3.304559 1.098439 2.724632 4.116509 2.662160 4.431094 3.253594 3.071426 2.395929 4.096562 4.005129 0.000000 6.152852 3.868778 3.373536 2.131845 2.104268 3.824990 1.093597 3.376016 4.512156 2.713761 4.837424 2.559275 2.395464 2.365015 4.856641 4.072858 1.770531 0.000000 6.948377 4.932361 3.402575 2.108850 3.837550 2.146172 3.364588 1.096747 4.551952 2.665151 5.824405 4.041028 4.097768 4.856734 2.466228 2.439961 3.731907 4.213864 0.000000 6.336456 4.980910 2.768401 2.124236 3.296686 2.165036 2.718250 1.098443 4.109812 2.662942 5.072893 4.094410 4.005260 4.071763 2.439986 3.068401 2.571206 3.741794 1.768181 0.000000 2.644122 8.011262 2.132176 4.457887 2.703936 2.707583 4.122728 4.125289 1.098146 5.917054 2.157407 6.625933 2.484782 3.115741 3.073065 2.489622 4.700788 4.716663 4.763183 4.697574 0.000000 2.623176 8.493918 2.108222 4.850519 3.368456 2.634332 4.576014 4.065922 1.097684 6.210658 2.138068 7.207581 3.669764 3.718713 2.414328 2.962089 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13229 0.85953 0.94478 0.89124 1.02650 1.14615 1.29313 0.27562 0.35874 0.49491 1.13228 0.85955 0.94397 0.89103 1.06922 1.36156 1.03678 0.34505 0.54411 0.24210 1.15937 0.83087 0.83286 0.74138 0.90350 0.90552 1.21825 0.05153 0.02473 0.38757 1.15938 0.83086 0.83350 0.74544 0.90431 0.90545 1.21555 0.05042 0.02112 0.38492 1.17426 0.81413 0.73079 0.62740 0.87666 0.85725 0.92709 0.07643 0.11244 0.19282 1.17428 0.81414 0.73247 0.61877 0.87793 0.84974 0.92793 0.08546 0.11589 0.19571 1.17426 0.81413 0.73090 0.62681 0.87786 0.85917 0.92426 0.08034 0.11529 0.18895 1.17428 0.81414 0.73251 0.61826 0.87842 0.85080 0.92658 0.08438 0.11828 0.19340 1.17430 0.81412 0.73874 0.59560 0.81464 0.91627 0.92984 0.08034 0.10465 0.19391 1.17430 0.81412 0.73866 0.59372 0.81856 0.92672 0.91560 0.07532 0.13902 0.18042 1.17433 0.81418 0.74593 0.59722 0.73451 0.94526 0.94082 0.05872 0.16854 0.18813 1.17433 0.81418 0.74636 0.59352 0.73215 0.93179 0.95577 0.05620 0.13083 0.22883 0.51755 0.28369 0.52229 0.27057 0.51964 0.26941 0.51812 0.28434 0.51813 0.28992 0.52215 0.26711 0.51928 0.26597 0.51844 0.28823 0.51755 0.27624 0.52085 0.27842 0.52053 0.31273 0.51720 0.23616 0.52083 0.27303 0.52456 0.24459 0.51855 0.23983 0.52757 0.27042 0.50103 0.16690 0.50026 0.16777 0.6962 1.4772 -2.1692 2.7152 -94.7704 -71.4190 -74.6690 7.9468 3.9373 1.5551 -14.4842 8.8672 5.6171 7.9468 3.9373 1.5551 60.6779 4.8324 0.8565 -5.6360 65.0864 -62.6616 -13.0765 -3.4307 -0.2197 -3.1222 -4486.2407 -508.0845 -158.5996 208.5227 39.6465 -6.5151 -0.4099 -2.3737 0.2934 -750.6831 -592.5902 -116.7029 40.5832 -3.3554 9.1598 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 0 156.09779999999995 AuxInfo=1/0/N:5,7,6,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.303631 0.000000 3.807936 6.666786 0.000000 6.655991 3.804257 2.906213 0.000000 4.454607 5.885392 1.484674 2.482992 0.000000 4.940551 6.215231 1.484543 2.481064 2.431698 0.000000 5.858224 4.493101 2.482706 1.483899 1.537797 2.877361 0.000000 6.234338 4.920123 2.481632 1.483993 2.878222 1.537879 2.433178 0.000000 2.494642 8.067278 1.482105 4.314494 2.472782 2.473299 3.822698 3.822212 0.000000 8.059843 2.489069 4.314870 1.479769 3.824026 3.819790 2.476154 2.471891 5.759610 0.000000 1.471935 8.938710 2.509877 5.317806 3.173350 3.805052 4.475371 4.941725 1.543619 6.677207 0.000000 8.917234 1.472151 5.322523 2.510695 4.484496 4.936331 3.187667 3.800649 6.678594 1.543059 7.588337 0.000000 4.759186 5.946261 2.158051 2.763136 1.119380 2.730380 2.174791 3.309081 2.791153 4.104448 3.706833 4.481948 0.000000 4.064163 6.541872 2.123667 3.430494 1.104667 3.390637 2.166173 3.869276 2.685088 4.631701 2.821640 5.191781 1.799236 0.000000 4.934074 7.058599 2.117174 3.432410 3.387272 1.106157 3.869141 2.170384 2.676521 4.631395 3.941980 5.866808 3.741850 4.220553 0.000000 5.248066 6.281704 2.163963 2.756568 2.735359 1.119238 3.306517 2.171264 2.801054 4.093843 4.294330 4.949263 2.556144 3.749890 1.802653 0.000000 5.930583 4.817430 2.760585 2.158057 2.173670 3.309388 1.120147 2.734248 4.103679 2.800151 4.475761 3.728769 3.095508 2.462421 4.107889 4.014134 0.000000 6.495701 4.121324 3.430432 2.123506 2.165868 3.867765 1.104824 3.391738 4.628621 2.688932 5.177289 2.841836 2.463782 2.499326 4.908644 4.103849 1.800673 0.000000 7.084172 4.883050 3.433209 2.115586 3.868405 2.170964 3.387051 1.105808 4.633700 2.671035 5.873666 3.926581 4.105322 4.908629 2.515449 2.460649 3.745392 4.219302 0.000000 6.316614 5.245726 2.756962 2.163724 3.310046 2.171337 2.740156 1.119507 4.098941 2.804171 4.961424 4.297852 4.016021 4.108845 2.460117 3.090753 2.563846 3.754936 1.802799 0.000000 2.685605 8.248177 2.173841 4.615180 2.674291 2.945814 4.153367 4.333791 1.118122 6.092366 2.177540 6.803187 2.535415 2.883361 3.304173 2.844219 4.669006 4.781588 5.056171 4.834594 0.000000 2.760065 8.607079 2.105563 4.804269 3.391558 2.539524 4.581553 3.990669 1.109102 6.216078 2.166925 7.260280 3.677324 3.741964 2.274468 2.875772 4.809253 5.488634 4.626418 4.213296 1.788623 0.000000 8.240939 2.722138 4.610598 2.167270 4.147956 4.331456 2.668428 2.945851 6.089547 1.123664 6.798271 2.188476 4.664514 4.776481 5.055991 4.830728 2.533822 2.877010 3.305503 2.847984 6.567329 6.569444 0.000000 8.618722 2.701888 4.812080 2.112252 4.588745 3.999173 3.397310 2.547351 6.224985 1.105536 7.267964 2.152781 4.817973 5.495393 4.633851 4.222652 3.684582 3.746287 2.281444 2.881305 6.580771 6.509025 1.788642 0.000000 2.148000 9.024036 2.746902 5.446170 3.595575 3.962910 4.631026 4.918800 2.179863 6.698013 1.109236 7.761121 4.356865 3.278056 3.935041 4.686590 4.375944 5.432009 5.861818 4.690902 3.096457 2.502427 6.666530 7.244408 0.000000 2.040982 8.685501 2.807719 5.287890 2.927698 4.253914 4.203782 5.213886 2.199151 6.588250 1.102123 7.339932 3.456980 2.227629 4.628834 4.692919 4.208065 4.709114 6.224514 5.262268 2.549491 3.096813 6.662436 7.318684 1.794253 0.000000 9.060090 2.054919 5.502565 2.787532 4.705876 4.949875 3.664779 3.977843 6.754853 2.178812 7.818201 1.100560 4.458097 5.514892 5.881112 4.720850 4.417944 3.363553 3.920035 4.700018 6.734705 7.284999 3.100281 2.464496 8.104689 7.624480 0.000000 8.613303 2.134384 5.258543 2.778980 4.171468 5.172964 2.916659 4.230148 6.548223 2.203704 7.304364 1.110280 4.154502 4.689036 6.188697 5.199683 3.479436 2.217999 4.595515 4.695410 6.615912 7.272969 2.590080 3.091508 7.536806 6.904475 1.793352 0.000000 0.990549 10.725655 4.082078 6.983638 4.986029 5.002028 6.351831 6.362626 2.712101 8.393799 2.024112 9.352023 5.293690 4.762106 4.780225 5.318954 6.408165 7.094122 7.118844 6.414011 3.000344 2.560680 8.596898 8.843925 2.410060 2.874894 9.460033 9.151625 0.000000 10.395399 0.990916 6.812960 4.060483 6.034902 6.491542 4.546805 5.139418 8.250417 2.686081 8.985642 2.023322 6.256555 6.585125 7.306625 6.712692 4.647650 4.173486 5.221835 5.265680 8.531275 8.816330 2.491850 3.018230 8.975373 8.693816 2.885380 2.414086 10.838894 0.000000 3.0183334 0.3051318 0.2874831 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= 152 152 152 152 152 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 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= 5886 NPrTT= 29226 LenC2= 5409 LenP2D= 18268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -574.542422797720 -574.601580999341 -0.059158201621 -574.770933840282 -0.169352840941 -574.776137023384 -0.005203183102 -574.779560470066 -0.003423446681 -574.779586758991 -0.000026288926 -574.779596812875 -0.000010053884 -574.779152839602 0.000443973273 -574.779153243143 -0.000000403541 -574.779153247366 -0.000000004223 -574.779153308136 -0.000000060770 -574.779153309201 -0.000000001064 -574.779153309430 -0.000000000229 -574.779153309424 0.000000000006 -574.779153309 14 5.729039176181e+02 -2.869056242906e+03 9.578349526928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73903657e-01 5.81168653e-01 -8.53441297e-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 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027213287 -0.012783095 0.015818842 -0.035991842 0.004070198 0.008964458 0.001094996 0.003306225 -0.006215502 -0.001806064 0.002292447 0.003993990 -0.012174852 -0.000751559 -0.011779994 -0.007881077 0.002333988 -0.009316645 0.012935324 -0.001238348 0.012678259 0.007941421 0.002837697 0.009792933 -0.004214514 -0.004415731 -0.010793471 0.003396542 -0.001419399 0.015892206 -0.002242075 -0.002687159 -0.003354143 0.004342417 -0.004136943 0.001641149 -0.001463769 -0.001048553 0.013144271 0.006600466 -0.002732767 -0.002696370 0.004841198 0.003882377 -0.003111154 -0.002161936 0.000976188 0.013339129 0.001475071 -0.000926753 -0.013711065 -0.006582521 -0.002599368 0.002728794 -0.004908302 0.003672478 0.003137150 0.002171830 0.000930022 -0.013563391 0.002004140 -0.002893463 0.013756296 0.001141133 0.007326622 -0.004493138 -0.000934656 -0.002265947 -0.017225732 -0.001662183 0.004095917 0.003962274 -0.010114435 0.001392725 -0.010065626 -0.002872663 -0.003988490 0.002767747 -0.000518900 0.002132910 0.003694756 0.013822141 -0.007249401 0.000056196 0.011499594 0.012102791 -0.003355325 -0.004949772 -0.000215606 -0.015686893 0.035991842 0.008607987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.796097138304 -574.796134542782 -0.000037404478 -574.796132390896 0.000002151886 -574.796135768258 -0.000003377362 -574.796135798298 -0.000000030040 -574.796135803972 -0.000000005674 -574.796135804124 -0.000000000152 -574.796135804165 -0.000000000041 -574.796135804159 0.000000000006 -574.796135804 9 5.720018562242e+02 -2.835149175184e+03 9.415460677638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 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 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 -18.758857 -18.758093 -13.993634 -13.993582 -9.940244 -9.939590 -9.922454 -9.922104 -9.921587 -9.921139 -9.920940 -9.920730 -0.924149 -0.923512 -0.861634 -0.825212 -0.694789 -0.691975 -0.659600 -0.605086 -0.584401 -0.556219 -0.540866 -0.494322 -0.457394 -0.451021 -0.447402 -0.425323 -0.416745 -0.410601 -0.401931 -0.391033 -0.381840 -0.368114 -0.352168 -0.348140 -0.335474 -0.328915 -0.312587 -0.309112 -0.303986 -0.294151 -0.273710 -0.269265 -0.220071 -0.217707 -0.169904 -0.168952 0.031579 0.035815 0.071784 0.073872 0.089513 0.095755 0.102651 0.108899 0.117972 0.132503 0.133388 0.139893 0.141544 0.147576 0.149691 0.156554 0.157378 0.166935 0.176409 0.182581 0.184628 0.194210 0.205090 0.211328 0.211715 0.215524 0.227689 0.230244 0.239766 0.241157 0.254299 0.284796 0.294337 0.307574 0.316319 0.334658 0.344997 0.348354 0.351876 0.359626 0.362256 0.373459 0.376717 0.392346 0.404346 0.426867 0.443742 0.460214 0.473590 0.479022 0.491860 0.509869 0.580826 0.588938 0.615461 0.639677 0.671928 0.696065 0.740296 0.750611 0.796900 0.803186 0.835403 0.842353 0.851475 0.853963 0.870867 0.902532 0.925711 0.927866 0.932693 0.951667 0.967518 0.986341 1.000433 1.011182 1.020042 1.059186 1.074374 1.094667 1.099900 1.102668 1.111190 1.149089 1.156896 1.204891 1.219901 1.233784 1.261447 1.316033 1.352143 1.507566 1.521482 1.563407 1.636635 1.654118 22.462079 22.507790 22.543847 22.573479 22.600656 22.625390 22.640827 22.674241 31.532341 31.538242 41.477470 41.478658 29.119257 29.119260 22.049443 22.049400 15.959596 15.959591 15.957779 15.957746 15.957578 15.957989 15.957367 15.957419 2.540530 2.538334 1.670835 1.824971 1.485757 1.493880 1.675136 1.678206 1.420522 1.590196 1.452767 1.281795 1.190972 1.341185 1.427423 1.281654 1.137414 1.188515 1.213086 1.422917 1.384805 1.255653 1.270218 1.266656 1.423767 1.271155 1.302186 1.295194 1.481950 1.497432 1.963292 1.910348 2.234036 2.231683 1.723641 1.630393 1.560535 1.465401 1.408392 1.251455 1.271517 1.281404 1.185499 1.269009 1.300531 1.333592 1.322859 1.437620 1.517122 1.433935 1.536459 1.497785 1.447783 1.334367 1.365549 1.432193 1.390359 1.390212 1.095476 1.523667 1.367217 1.541842 1.467016 1.477525 1.630882 1.254706 1.575825 1.385328 1.746911 1.907437 1.281703 1.505744 1.816305 1.835088 2.261819 1.790352 1.727970 2.089249 1.909643 2.273295 2.235979 2.652200 1.666397 2.089571 1.988653 2.929586 1.976878 1.870996 1.999575 2.097846 2.124911 2.491935 2.328622 2.474963 2.505359 2.457725 2.669050 2.548032 2.601786 2.929124 3.108956 2.910358 2.816049 2.807547 2.519934 3.033398 2.838343 2.873237 2.865979 3.045088 2.844096 2.869877 2.580715 2.538181 2.545465 2.600815 2.597028 2.613644 2.609792 2.726013 2.632410 2.733426 2.690765 3.063468 2.660177 2.880950 3.001325 2.976643 4.176463 4.175574 4.624047 4.363591 57.403647 57.408379 57.404384 57.414005 57.375263 57.388304 57.382037 57.390121 80.073098 80.072310 105.852180 105.852029 5.720018562242D+02 PT1068.800S Fri Jun 2 03:15:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.422873 -0.425662 -0.055578 -0.050950 -0.389275 -0.392315 -0.391976 -0.391054 -0.362431 -0.376441 -0.367629 -0.363966 0.198762 0.207134 0.210949 0.197544 0.191950 0.210744 0.214751 0.193328 0.206208 0.200737 0.166735 0.246640 0.206138 0.230853 0.241628 0.202006 0.332069 0.331973 0.00000 -9.93959 -9.92245 -9.92210 -9.92159 -9.92114 -9.92094 -9.92073 -0.92415 -0.92351 -0.86163 -0.82521 -0.69479 -0.69197 -0.65960 -0.60509 -0.58440 -0.55622 -0.54087 -0.49432 -0.45739 -0.45102 -0.44740 -0.42532 -0.41675 -0.41060 -0.40193 -0.39103 -0.38184 -0.36811 -0.35217 -0.34814 -0.33547 -0.32892 -0.31259 -0.30911 -0.30399 -0.29415 -0.27371 -0.26927 -0.22007 -0.21771 -0.16990 -0.16895 0.03158 0.03582 0.07178 0.07387 0.08951 0.09575 0.10265 0.10890 0.11797 0.13250 0.13339 0.13989 0.14154 0.14758 0.14969 0.15655 0.15738 0.16694 0.17641 0.18258 0.18463 0.19421 0.20509 0.21133 0.21171 0.21552 0.22769 0.23024 0.23977 0.24116 0.25430 0.28480 0.29434 0.30757 0.31632 0.33466 0.34500 0.34835 0.35188 0.35963 0.36226 0.37346 0.37672 0.39235 0.40435 0.42687 0.44374 0.46021 0.47359 0.47902 0.49186 0.50987 0.58083 0.58894 0.61546 0.63968 0.67193 0.69607 0.74030 0.75061 0.79690 0.80319 0.83540 0.84235 0.85147 0.85396 0.87087 0.90253 0.92571 0.92787 0.93269 0.95167 0.96752 0.98634 1.00043 1.01118 1.02004 1.05919 1.07437 1.09467 1.09990 1.10267 1.11119 1.14909 1.15690 1.20489 1.21990 1.23378 1.26145 1.31603 1.35214 1.50757 1.52148 1.56341 1.63664 1.65412 22.46208 22.50779 22.54385 22.57348 22.60066 22.62539 22.64083 22.67424 31.53234 31.53824 41.47747 41.47866 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 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 -18.75886 -18.75809 -13.99363 -13.99358 -9.94024 -9.93959 -9.92245 -9.92210 -9.92159 -9.92114 -9.92094 -9.92073 -0.92415 -0.92351 -0.86163 -0.82521 -0.69479 -0.69197 -0.65960 -0.60509 -0.58440 -0.55622 -0.54087 -0.49432 -0.45739 -0.45102 -0.44740 -0.42532 -0.41675 -0.41060 -0.40193 -0.39103 -0.38184 -0.36811 -0.35217 -0.34814 -0.33547 -0.32892 -0.31259 -0.30911 -0.30399 -0.29415 -0.27371 -0.26927 -0.22007 -0.21771 -0.16990 -0.16895 0.03158 0.03582 0.07178 0.07387 0.08951 0.09575 0.10265 0.10890 0.11797 0.13250 0.13339 0.13989 0.14154 0.14758 0.14969 0.15655 0.15738 0.16694 0.17641 0.18258 0.18463 0.19421 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0.17784 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.437863 -0.439242 -0.086936 -0.082747 -0.365949 -0.374066 -0.369472 -0.373603 -0.333122 -0.341629 -0.335120 -0.326175 0.192716 0.200773 0.204335 0.190682 0.188567 0.200121 0.208656 0.187409 0.203612 0.190154 0.167641 0.224907 0.203123 0.216989 0.234202 0.188565 0.332326 0.331146 0.00000 2.47322385e-01 4.80948871e-01 -6.51294230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6286 1.2224 -1.6554 2.1517 -95.9659 -70.5397 -74.9974 12.5308 6.4557 1.7249 -15.4649 9.9613 5.5036 12.5308 6.4557 1.7249 57.7179 2.5210 3.8172 -7.9117 53.7395 -50.7017 -10.7090 -1.9827 -0.1940 -6.1766 -4891.6805 -449.8875 -186.0764 388.4081 184.3773 7.4567 0.3604 13.3533 -0.0093 -752.9958 -665.2609 -114.0631 46.1267 6.9306 8.8432 0 -574.7961358 1.85E-9 2.848E-5 -11.4977892,7.4059761,4.0918131,9.3163689,4.7996358,1.282403 C01[X(C8H18N2O2)] 0.2473224 0.4809489 -0.6512942 @ 0.000039368 -0.000051118 -0.000008414 -0.000027413 -0.000011713 0.000066102 0.000034525 -0.000052321 -0.000028349 -0.000041300 -0.000031806 0.000067613 -0.000052402 0.000001769 -0.000016519 -0.000052663 0.000077784 0.000002771 0.000045771 -0.000036713 0.000021308 0.000063006 0.000074432 -0.000025527 0.000009601 0.000017541 -0.000000465 -0.000001487 0.000020199 0.000033253 -0.000053900 0.000051029 -0.000041780 0.000068762 -0.000034029 -0.000023206 0.000000349 -0.000003515 0.000003864 0.000005776 0.000001637 0.000014252 0.000008027 -0.000013624 0.000007950 0.000000457 -0.000009674 -0.000009125 -0.000006401 -0.000000037 -0.000012017 -0.000007410 0.000007186 -0.000008552 -0.000009387 -0.000012262 -0.000005701 -0.000001590 -0.000010586 0.000001998 0.000020714 -0.000014360 -0.000004550 -0.000019822 -0.000009730 -0.000002242 -0.000008887 -0.000008965 -0.000028685 0.000006254 0.000000934 0.000019722 0.000023709 -0.000022535 -0.000000039 -0.000003062 0.000007829 0.000001336 -0.000015615 0.000012600 -0.000009994 -0.000027374 0.000002924 0.000018045 -0.000022459 0.000023031 -0.000002255 0.000024855 0.000024093 -0.000030793 156.09779999999995 AuxInfo=1/0/N:5,7,6,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000067151 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:5,7,6,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7033.inp" -scrdir="/scratch/" chk=000067151-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 000067151 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000084 0.000029 0.017672 0.005715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.734363e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.8051218792 156 360 156 48 48 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 0 156.09779999999995 AuxInfo=1/0/N:5,7,6,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.303632 0.000000 3.807937 6.666786 0.000000 6.655991 3.804258 2.906212 0.000000 4.454607 5.885393 1.484674 2.482992 0.000000 4.940551 6.215230 1.484543 2.481063 2.431697 0.000000 5.858224 4.493102 2.482705 1.483900 1.537797 2.877360 0.000000 6.234338 4.920123 2.481631 1.483992 2.878222 1.537878 2.433178 0.000000 2.494643 8.067278 1.482105 4.314494 2.472782 2.473299 3.822698 3.822212 0.000000 8.059844 2.489069 4.314870 1.479770 3.824027 3.819791 2.476154 2.471892 5.759610 0.000000 1.471936 8.938710 2.509877 5.317805 3.173350 3.805052 4.475370 4.941725 1.543619 6.677207 0.000000 8.917234 1.472151 5.322523 2.510696 4.484497 4.936332 3.187668 3.800650 6.678594 1.543059 7.588337 0.000000 4.759187 5.946261 2.158051 2.763136 1.119380 2.730380 2.174790 3.309080 2.791153 4.104448 3.706833 4.481948 0.000000 4.064163 6.541872 2.123667 3.430494 1.104667 3.390637 2.166172 3.869275 2.685088 4.631701 2.821640 5.191782 1.799236 0.000000 4.934075 7.058599 2.117174 3.432410 3.387272 1.106158 3.869141 2.170384 2.676521 4.631396 3.941980 5.866808 3.741851 4.220553 0.000000 5.248067 6.281704 2.163963 2.756568 2.735359 1.119238 3.306517 2.171263 2.801055 4.093843 4.294331 4.949264 2.556144 3.749891 1.802653 0.000000 5.930583 4.817431 2.760585 2.158057 2.173670 3.309388 1.120147 2.734248 4.103679 2.800152 4.475760 3.728770 3.095508 2.462420 4.107890 4.014135 0.000000 6.495702 4.121323 3.430432 2.123506 2.165869 3.867765 1.104824 3.391738 4.628621 2.688931 5.177289 2.841836 2.463782 2.499327 4.908644 4.103849 1.800673 0.000000 7.084172 4.883050 3.433209 2.115585 3.868405 2.170964 3.387050 1.105807 4.633699 2.671035 5.873666 3.926582 4.105322 4.908628 2.515449 2.460648 3.745392 4.219301 0.000000 6.316615 5.245726 2.756962 2.163724 3.310046 2.171338 2.740156 1.119507 4.098941 2.804172 4.961424 4.297852 4.016021 4.108844 2.460117 3.090752 2.563846 3.754935 1.802799 0.000000 2.685606 8.248177 2.173841 4.615179 2.674291 2.945813 4.153366 4.333790 1.118121 6.092366 2.177540 6.803187 2.535415 2.883361 3.304173 2.844219 4.669005 4.781588 5.056171 4.834594 0.000000 2.760066 8.607079 2.105563 4.804269 3.391557 2.539524 4.581553 3.990668 1.109102 6.216078 2.166925 7.260280 3.677324 3.741964 2.274468 2.875773 4.809252 5.488634 4.626418 4.213296 1.788623 0.000000 8.240940 2.722137 4.610598 2.167270 4.147956 4.331456 2.668429 2.945850 6.089547 1.123664 6.798271 2.188475 4.664513 4.776481 5.055991 4.830727 2.533822 2.877009 3.305502 2.847984 6.567328 6.569444 0.000000 8.618722 2.701887 4.812080 2.112252 4.588745 3.999172 3.397310 2.547351 6.224985 1.105536 7.267963 2.152781 4.817972 5.495392 4.633851 4.222651 3.684582 3.746285 2.281444 2.881304 6.580770 6.509024 1.788641 0.000000 2.148001 9.024036 2.746902 5.446170 3.595574 3.962910 4.631025 4.918800 2.179863 6.698013 1.109236 7.761121 4.356866 3.278056 3.935041 4.686591 4.375943 5.432009 5.861818 4.690902 3.096457 2.502427 6.666530 7.244407 0.000000 2.040982 8.685501 2.807719 5.287889 2.927697 4.253914 4.203781 5.213886 2.199151 6.588250 1.102122 7.339932 3.456980 2.227629 4.628834 4.692919 4.208064 4.709114 6.224513 5.262267 2.549491 3.096813 6.662436 7.318684 1.794253 0.000000 9.060090 2.054919 5.502565 2.787532 4.705877 4.949875 3.664780 3.977843 6.754854 2.178812 7.818201 1.100561 4.458097 5.514893 5.881112 4.720850 4.417944 3.363553 3.920036 4.700018 6.734705 7.284999 3.100280 2.464496 8.104690 7.624480 0.000000 8.613303 2.134384 5.258543 2.778980 4.171468 5.172964 2.916659 4.230147 6.548223 2.203703 7.304364 1.110279 4.154501 4.689036 6.188697 5.199683 3.479436 2.217999 4.595515 4.695409 6.615912 7.272969 2.590079 3.091507 7.536806 6.904474 1.793352 0.000000 0.990549 10.725655 4.082078 6.983637 4.986029 5.002028 6.351831 6.362626 2.712101 8.393800 2.024112 9.352023 5.293690 4.762106 4.780225 5.318955 6.408165 7.094122 7.118844 6.414011 3.000345 2.560681 8.596898 8.843924 2.410060 2.874894 9.460034 9.151624 0.000000 10.395399 0.990917 6.812960 4.060484 6.034903 6.491542 4.546805 5.139418 8.250417 2.686081 8.985642 2.023322 6.256555 6.585125 7.306626 6.712692 4.647650 4.173486 5.221835 5.265680 8.531275 8.816331 2.491850 3.018230 8.975373 8.693816 2.885381 2.414087 10.838894 0.000000 C8H18N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:5,7,6,8,9,10,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:30OONNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s1s9;s2s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0183337 0.3051317 0.2874831 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= 5886 NPrTT= 29226 LenC2= 5409 LenP2D= 18268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -574.577048538662 -574.626458922665 -0.049410384003 -574.786006266348 -0.159547343683 -574.792065183860 -0.006058917512 -574.796316315559 -0.004251131699 -574.796367741834 -0.000051426275 -574.796378403772 -0.000010661937 -574.796129240717 0.000249163055 -574.796129840140 -0.000000599422 -574.796129846378 -0.000000006238 -574.796129930845 -0.000000084468 -574.796129932605 -0.000000001760 -574.796129933070 -0.000000000465 -574.796129933074 -0.000000000004 -574.796129933077 -0.000000000003 -574.796129933 15 5.720018900684e+02 -2.835149237122e+03 9.415460952413e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931999. 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= 12246 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= 5.57D-15 1.08D-09 XBig12= 1.04D+02 2.03D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 6.88D+00 4.04D-01. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 1.82D-02 1.84D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 2.02D-06 1.36D-04. 40 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 9.44D-11 9.63D-07. 3 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 4.78D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.260 -1.733 98.952 3.486 -0.837 87.246 178.671 -1.067 161.484 4.607 -1.293 148.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113.700S Fri Jun 2 03:20:25 2017 -18.75886 -18.75809 -13.99363 -13.99358 -9.94024 -9.93959 -9.92245 -9.92210 -9.92159 -9.92114 -9.92094 -9.92073 -0.92415 -0.92351 -0.86163 -0.82521 -0.69479 -0.69197 -0.65960 -0.60509 -0.58440 -0.55622 -0.54087 -0.49432 -0.45739 -0.45102 -0.44740 -0.42532 -0.41675 -0.41060 -0.40193 -0.39103 -0.38184 -0.36811 -0.35217 -0.34814 -0.33547 -0.32892 -0.31259 -0.30911 -0.30399 -0.29415 -0.27371 -0.26927 -0.22007 -0.21771 -0.16990 -0.16895 0.03158 0.03582 0.07179 0.07387 0.08951 0.09575 0.10265 0.10890 0.11797 0.13250 0.13339 0.13989 0.14154 0.14758 0.14969 0.15655 0.15738 0.16694 0.17641 0.18258 0.18463 0.19421 0.20509 0.21133 0.21172 0.21553 0.22769 0.23025 0.23977 0.24116 0.25430 0.28480 0.29434 0.30758 0.31632 0.33466 0.34500 0.34836 0.35188 0.35963 0.36226 0.37346 0.37672 0.39235 0.40435 0.42687 0.44374 0.46021 0.47359 0.47902 0.49186 0.50987 0.58083 0.58894 0.61547 0.63968 0.67193 0.69607 0.74030 0.75061 0.79690 0.80319 0.83541 0.84235 0.85148 0.85397 0.87087 0.90253 0.92571 0.92787 0.93269 0.95167 0.96752 0.98634 1.00043 1.01119 1.02004 1.05919 1.07438 1.09467 1.09990 1.10267 1.11119 1.14909 1.15690 1.20489 1.21990 1.23378 1.26145 1.31603 1.35214 1.50756 1.52148 1.56341 1.63664 1.65412 22.46208 22.50779 22.54385 22.57348 22.60066 22.62539 22.64083 22.67424 31.53234 31.53824 41.47747 41.47866 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.437866 -0.439244 -0.086925 -0.082735 -0.365915 -0.374111 -0.369521 -0.373574 -0.333124 -0.341625 -0.335106 -0.326165 0.192716 0.200772 0.204338 0.190684 0.188562 0.200128 0.208654 0.187410 0.203611 0.190154 0.167639 0.224909 0.203119 0.216985 0.234199 0.188562 0.332326 0.331146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.105540 -0.108098 -0.086925 -0.082735 0.027573 0.020911 0.019168 0.022490 0.060640 0.050922 0.084998 0.096596 0.00000 -2.50687892e-01 4.72532166e-01 6.56153459e-01 1.37259826e+02 -1.73341429e+00 9.89519110e+01 3.48571136e+00 -8.37057210e-01 8.72461963e+01 -13.7205 -0.0008 -0.0008 -0.0004 7.1945 13.9415 38.5589 47.4467 62.0673 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 38.0498 47.0314 61.9554 66.4282 108.7805 114.5832 208.3221 237.0886 249.8680 256.7123 304.8175 308.3968 332.7419 343.9937 359.9385 404.0940 408.8778 486.5506 523.4894 626.4568 763.7568 789.0014 800.1792 810.2128 847.6371 924.9667 958.0388 966.6922 1004.2057 1016.7202 1041.0576 1043.7213 1053.4212 1063.4232 1072.6699 1096.7456 1120.8516 1132.2602 1141.7977 1147.9890 1182.0162 1196.1427 1230.6466 1261.7630 1270.1871 1285.8008 1290.8154 1300.0716 1305.6362 1308.2781 1334.8254 1340.2270 1349.3754 1363.8046 1372.1865 1380.8467 1392.2124 1399.4232 1451.1753 1451.8547 1459.6910 1462.7594 1469.4860 1471.4818 1480.1488 1482.6939 2819.9650 2854.7511 2863.1917 2870.5770 2875.6083 2887.0936 2968.9920 2982.7296 3000.1805 3028.8652 3033.2969 3039.2727 3041.1917 3047.4933 3089.0220 3102.9109 3556.1226 3561.1015 4.5264 1.9188 3.1231 2.8566 3.8370 3.0718 3.2146 2.7468 2.4077 2.3327 1.2341 1.2813 2.4507 2.0079 4.0854 3.8011 2.0624 2.7669 5.3158 1.9669 4.1637 2.0048 1.2006 1.3641 1.5208 2.3759 4.0885 3.6911 2.4867 3.0361 1.7486 2.0074 1.9954 2.3352 1.8907 2.0087 1.6133 2.3957 2.5584 2.8159 1.4296 1.0892 1.9656 1.3130 1.2713 1.2637 1.2156 1.2772 1.3618 1.2840 1.2803 1.2907 1.2906 1.3175 1.4131 1.2950 1.3618 1.4223 1.0807 1.0791 1.0837 1.0826 1.0928 1.0980 1.0867 1.0879 1.0708 1.0708 1.0697 1.0699 1.0686 1.0674 1.0690 1.0681 1.0889 1.0910 1.0879 1.0864 1.0901 1.0878 1.0982 1.0964 1.0661 1.0662 0.0039 0.0025 0.0071 0.0074 0.0268 0.0238 0.0822 0.0910 0.0886 0.0906 0.0676 0.0718 0.1599 0.1400 0.3118 0.3657 0.2031 0.3859 0.8583 0.4548 1.4310 0.7353 0.4529 0.5276 0.6438 1.1976 2.2110 2.0323 1.4775 1.8491 1.1166 1.2884 1.3046 1.5559 1.2818 1.4235 1.1942 1.8095 1.9652 2.1865 1.1768 0.9182 1.7539 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