Gaussian 09 GINC-KIMIK2124 CBGUSER 000090839 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,7,10,5,4,6,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OOCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22056.inp" -scrdir="/scratch/" chk=000090839.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 000090839 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 3 26 6 16 4 5 17 6 7 8 9 10 11 18 13 19 14 20 12 21 12 22 23 15 24 15 25 27 28 29 30 1.4383 0.9728 1.3625 1.4261 1.5255 1.4916 1.0976 1.3785 1.3792 1.3948 1.3949 1.3949 1.3948 1.0856 1.3949 1.0859 1.3948 1.0865 1.395 1.0844 1.3949 1.086 1.0861 1.3949 1.0861 1.3949 1.0861 1.0861 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 1 1 4 4 5 3 3 6 3 3 8 2 2 4 4 4 11 5 5 13 5 5 14 6 6 12 7 7 12 10 10 11 8 8 15 9 9 15 13 13 14 2 2 2 28 28 29 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 26 16 4 5 17 5 17 17 6 7 7 8 9 9 4 10 10 11 18 18 13 19 19 14 20 20 12 21 21 12 22 22 11 23 23 15 24 24 15 25 25 14 27 27 28 29 30 29 30 30 107.8807 117.0224 110.809 110.9486 103.3412 113.6887 108.7526 108.7447 119.5606 118.0898 122.3497 119.9999 120.0026 119.9975 121.9131 119.2531 118.8338 118.8178 122.2326 118.9474 119.9968 121.1516 118.8485 120.0066 121.5499 118.4397 119.9959 124.1439 115.8601 120.0005 120.0068 119.9926 120.0024 120.0635 119.9341 120.0078 120.0118 119.9803 119.9979 120.0199 119.982 119.9934 120.0069 119.9997 111.6516 111.633 107.0679 112.4372 106.8397 106.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 16 16 6 6 6 1 1 5 5 17 17 1 1 4 4 17 17 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 2 2 4 4 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 24 24 9 9 25 25 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 3 3 3 6 6 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 4 5 17 4 10 28 29 30 6 7 6 7 6 7 8 9 8 9 8 9 2 10 2 10 11 18 11 18 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 15 24 15 24 15 25 15 25 11 23 11 23 10 23 10 23 14 27 14 27 13 27 13 27 179.4389 52.1584 -64.2284 -179.9979 0.0076 63.3935 -63.4188 -179.9958 142.4809 -37.5148 -91.7578 88.2465 29.5439 -150.4518 -150.0143 30.0016 84.2984 -95.6857 -37.0077 143.0082 0.0194 -179.986 -179.9851 0.0095 179.9925 -0.5538 -0.0031 179.4506 -179.9881 0.6626 -0.004 -179.3533 -179.9973 0.7245 0.0186 -179.2596 179.9879 0.0018 -0.0069 -179.9929 -0.0059 179.867 -179.4778 0.395 -0.0135 -179.8714 179.3507 -0.5071 -0.0156 -179.8446 179.2848 -0.5442 -0.0019 -179.964 179.9853 0.0232 0.0083 179.9705 -179.8645 0.0977 0.0165 179.9985 179.8744 -0.1436 -0.002 -179.984 179.8272 -0.1548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 39718 LenC2= 7209 LenP2D= 24200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.23D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00428 0.00567 0.01160 0.01592 0.01690 0.01833 0.02136 0.02146 0.02155 0.02156 0.02157 0.02157 0.02159 0.02162 0.02164 0.02167 0.02180 0.02202 0.02231 0.02310 0.02518 0.02667 0.06707 0.07390 0.08483 0.10139 0.10701 0.15455 0.15783 0.15988 0.15999 0.16000 0.16001 0.16001 0.16009 0.16013 0.16030 0.16050 0.16062 0.16541 0.19043 0.20737 0.21942 0.22012 0.22041 0.22346 0.23373 0.23827 0.24552 0.25557 0.27602 0.31327 0.32881 0.33985 0.34124 0.34212 0.34306 0.34786 0.35249 0.35262 0.35266 0.35273 0.35273 0.35398 0.35610 0.35806 0.35848 0.39546 0.40991 0.42247 0.42495 0.43367 0.44090 0.45924 0.46279 0.46497 0.46537 0.46710 0.47541 0.49127 0.51399 0.53147 0.55412 RFO step: Lambda=-1.57545639D-08. 1 2 3 0.00152310 0.00000126 0.00000000 0.00000076 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.79831 1.87151 2.66144 2.76568 2.87999 2.89736 2.09627 2.69056 2.66461 2.67442 2.68091 2.67276 2.67427 2.06646 2.67205 2.07268 2.66663 2.07071 2.67316 2.06751 2.66570 2.06943 2.07099 2.67126 2.07110 2.67597 2.07128 2.07114 2.09304 2.09218 2.07883 1.88347 2.05469 1.86325 1.92526 1.91530 1.97493 1.89850 1.88619 2.08473 2.12831 2.07010 2.10276 2.09950 2.08042 2.00864 2.16426 2.11028 2.11258 2.05633 2.11400 2.10352 2.08263 2.09695 2.10106 2.08095 2.10117 2.08439 2.11093 2.08787 2.08878 2.09476 2.09964 2.10013 2.08312 2.09992 2.09490 2.09376 2.09452 2.09726 2.09291 2.09301 2.08921 2.09703 2.09694 1.94360 1.94209 1.83562 1.91271 1.91494 1.91346 2.93660 0.78426 -1.29198 3.13361 -0.01047 1.07428 -1.06532 -3.13584 2.84130 -0.31065 -1.32072 1.81052 0.77567 -2.37628 -2.09137 1.01579 2.10592 -1.07011 0.00252 3.10968 -0.02740 3.11660 3.12420 -0.01498 -3.11916 0.04738 0.01216 -3.10448 3.10667 -0.04788 -0.00086 3.12777 -3.10523 0.04121 0.00237 -3.13438 -3.13272 0.00670 0.00624 -3.13752 -0.00065 -3.13776 3.11516 -0.02194 -0.00115 3.13991 -3.12968 0.01138 -0.00185 -3.14102 3.13484 -0.00433 0.00559 3.14102 -3.13386 0.00157 -0.00839 3.13942 3.12870 -0.00667 0.00168 -3.14135 -3.13939 0.00077 -0.00018 -3.14034 3.13898 -0.00118 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00001 0.00002 0.00001 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-0.00022 0.00001 0.00008 -0.00005 0.00003 0.00003 0.00008 0.00009 0.00013 -0.00001 -0.00001 0.00004 0.00004 0.00006 0.00003 0.00024 0.00021 -0.00002 -0.00005 -0.00010 -0.00012 -0.00006 0.00002 -0.00010 -0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00002 -0.00005 0.00001 -0.00002 0.00006 0.00009 0.00008 0.00012 -0.00002 -0.00005 -0.00010 -0.00013 -0.00006 0.00000 -0.00005 -0.00002 0.00007 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00002 -0.00007 0.00012 -0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00006 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00033 0.00040 0.00039 -0.00027 -0.00044 0.00022 0.00022 0.00022 0.00009 0.00017 -0.00001 0.00007 -0.00006 0.00002 -0.00042 -0.00032 -0.00038 -0.00027 -0.00033 -0.00022 -0.00011 0.00005 -0.00019 -0.00003 -0.00003 -0.00002 0.00005 0.00006 0.00011 0.00002 0.00000 -0.00009 -0.00012 -0.00020 -0.00002 -0.00009 0.00017 0.00018 0.00000 0.00000 -0.00004 0.00005 -0.00005 0.00003 -0.00002 0.00004 0.00008 0.00013 0.00004 -0.00006 0.00011 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00005 -0.00008 -0.00004 0.00004 0.00002 -0.00001 -0.00003 -0.00005 -0.00004 0.00005 0.00006 -0.00010 0.00000 0.00002 0.00004 0.00012 -0.00001 0.00005 -0.00004 0.00001 -0.00004 0.00002 0.00002 0.00005 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00004 0.00002 0.00006 0.00014 -0.00009 -0.00004 -0.00009 0.00001 -0.00006 0.00006 0.00001 -0.00004 0.00003 -0.00003 0.00003 -0.00001 -0.00005 0.00011 -0.00006 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00009 -0.00007 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00009 -0.00003 -0.00001 0.00141 0.00146 0.00144 -0.00082 -0.00095 0.00079 0.00071 0.00074 -0.00016 -0.00013 -0.00012 -0.00009 -0.00032 -0.00028 -0.00221 -0.00204 -0.00222 -0.00205 -0.00205 -0.00188 -0.00012 0.00000 -0.00015 -0.00003 -0.00003 -0.00019 0.00000 -0.00016 0.00012 0.00010 -0.00004 -0.00006 -0.00009 -0.00012 0.00007 0.00004 0.00017 0.00017 0.00004 0.00004 0.00002 0.00007 0.00019 0.00025 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00007 -0.00006 0.00010 0.00012 0.00007 0.00009 -0.00007 -0.00009 -0.00005 -0.00007 2.79821 1.87151 2.66146 2.76572 2.88011 2.89736 2.09632 2.69051 2.66462 2.67437 2.68093 2.67278 2.67431 2.06644 2.67207 2.07270 2.66665 2.07071 2.67318 2.06752 2.66572 2.06944 2.07100 2.67127 2.07110 2.67601 2.07129 2.07115 2.09303 2.09216 2.07885 1.88355 2.05464 1.86326 1.92533 1.91545 1.97484 1.89845 1.88611 2.08473 2.12824 2.07016 2.10277 2.09947 2.08045 2.00861 2.16430 2.11027 2.11253 2.05644 2.11394 2.10354 2.08262 2.09695 2.10103 2.08098 2.10116 2.08437 2.11102 2.08779 2.08878 2.09478 2.09962 2.10015 2.08312 2.09990 2.09487 2.09379 2.09453 2.09726 2.09293 2.09299 2.08922 2.09704 2.09693 1.94359 1.94207 1.83560 1.91280 1.91491 1.91345 2.93800 0.78573 -1.29054 3.13279 -0.01141 1.07507 -1.06461 -3.13510 2.84114 -0.31078 -1.32084 1.81043 0.77535 -2.37656 -2.09358 1.01375 2.10370 -1.07216 0.00047 3.10780 -0.02752 3.11660 3.12405 -0.01501 -3.11919 0.04719 0.01216 -3.10464 3.10679 -0.04778 -0.00091 3.12771 -3.10532 0.04109 0.00244 -3.13434 -3.13255 0.00687 0.00628 -3.13749 -0.00063 -3.13768 3.11536 -0.02169 -0.00120 3.13990 -3.12971 0.01139 -0.00187 -3.14105 3.13485 -0.00433 0.00557 3.14100 -3.13388 0.00155 -0.00840 3.13941 3.12863 -0.00674 0.00177 -3.14123 -3.13932 0.00086 -0.00025 -3.14043 3.13893 -0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.005339 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.685062e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 3 26 6 16 4 5 17 6 7 8 9 10 11 18 13 19 14 20 12 21 12 22 23 15 24 15 25 27 28 29 30 1.4808 0.9904 1.4084 1.4635 1.524 1.5332 1.1093 1.4238 1.41 1.4152 1.4187 1.4144 1.4152 1.0935 1.414 1.0968 1.4111 1.0958 1.4146 1.0941 1.4106 1.0951 1.0959 1.4136 1.096 1.4161 1.0961 1.096 1.1076 1.1071 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 1 1 1 4 4 5 3 3 6 3 3 8 2 2 4 4 4 11 5 5 13 5 5 14 6 6 12 7 7 12 10 10 11 8 8 15 9 9 15 13 13 14 2 2 2 28 28 29 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 26 16 4 5 17 5 17 17 6 7 7 8 9 9 4 10 10 11 18 18 13 19 19 14 20 20 12 21 21 12 22 22 11 23 23 15 24 24 15 25 25 14 27 27 28 29 30 29 30 30 107.9146 117.7248 106.7561 110.3094 109.7387 113.155 108.7758 108.071 119.446 121.9431 118.6083 120.4791 120.2927 119.1993 115.0866 124.0032 120.91 121.042 117.8191 121.1232 120.523 119.3262 120.1467 120.3817 119.2297 120.3879 119.4268 120.9471 119.626 119.6783 120.0208 120.3003 120.3285 119.3542 120.3163 120.0289 119.9637 120.0073 120.1643 119.9147 119.9208 119.7026 120.1512 120.1461 111.3602 111.2736 105.1732 109.5904 109.7179 109.633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 16 16 6 6 6 1 1 5 5 17 17 1 1 4 4 17 17 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 2 2 4 4 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 24 24 9 9 25 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 3 3 3 6 6 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 4 5 17 4 10 28 29 30 6 7 6 7 6 7 8 9 8 9 8 9 2 10 2 10 11 18 11 18 13 19 13 19 14 20 14 20 12 21 12 21 12 22 12 22 15 24 15 24 15 25 15 25 11 23 11 23 10 23 10 23 14 27 14 27 13 27 13 168.2545 44.9349 -74.0253 179.5429 -0.5999 61.5515 -61.0385 -179.6702 162.7946 -17.7988 -75.6714 103.7352 44.4427 -136.1507 -119.8267 58.2003 120.6601 -61.3128 0.1444 178.1714 -1.5699 178.568 179.0037 -0.8584 -178.7147 2.7148 0.6967 -177.8738 177.999 -2.7433 -0.0495 179.2082 -177.9166 2.361 0.1355 -179.5868 -179.4917 0.3839 0.3576 -179.7668 -0.0373 -179.7802 178.4858 -1.2571 -0.0661 179.9037 -179.3177 0.6521 -0.1062 -179.9669 179.6128 -0.2479 0.3202 179.9674 -179.5571 0.09 -0.4808 179.8755 179.2614 -0.3823 0.096 -179.9859 -179.8737 0.0444 -0.0103 -179.9284 179.8504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,7,10,5,4,6,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OOCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.114433 0.000000 1.438303 2.856508 0.000000 2.440254 2.396413 1.525506 0.000000 2.414050 3.528150 1.491595 2.525948 0.000000 3.630781 1.362548 2.510480 1.378539 3.357285 0.000000 2.811932 3.665832 2.492162 1.379242 3.307684 2.416079 0.000000 3.658090 3.368406 2.500168 3.305448 1.394811 3.635643 4.310462 0.000000 2.785901 4.850923 2.500310 3.405365 1.394938 4.465718 3.700711 2.415963 0.000000 4.756610 2.378998 3.789218 2.387606 4.582360 1.394853 2.789825 4.843738 5.542013 0.000000 4.165294 4.152284 3.777083 2.387991 4.546080 2.789813 1.394827 5.368730 4.946282 2.416109 0.000000 4.970767 3.654094 4.282518 2.757094 5.069091 2.416031 2.415939 5.591482 5.742401 1.394996 1.394853 0.000000 4.782114 4.618199 3.781942 4.548339 2.415899 4.882160 5.382724 1.394874 2.789596 5.970043 6.385808 6.641775 0.000000 4.153060 5.789127 3.782064 4.621569 2.416063 5.528246 4.908181 2.789830 1.394799 6.549466 6.035150 6.769493 2.415985 0.000000 4.980228 5.693223 4.281422 5.089728 2.789827 5.701652 5.633003 2.416114 2.415948 6.735009 6.676892 7.169128 1.394905 1.394927 0.000000 5.517224 1.426141 4.282335 3.668796 4.867478 2.378264 4.792661 4.482122 6.186571 2.692650 4.956206 4.087151 5.573828 7.018055 6.756524 0.000000 2.000492 2.475632 1.097587 2.146725 2.117016 2.625890 3.339273 2.644719 3.317562 3.995864 4.496929 4.757152 4.003898 4.476907 4.749308 3.840587 0.000000 2.548822 4.556909 2.710478 2.162839 3.365912 3.406736 1.085555 4.582501 3.369647 3.875223 2.142359 3.392446 5.540237 4.588085 5.542716 5.777730 3.690780 0.000000 4.028003 2.651898 2.726567 3.351570 2.166022 3.290949 4.566388 1.085881 3.407601 4.506309 5.507072 5.482328 2.141600 3.875515 3.392199 3.612861 2.493203 5.039774 0.000000 2.499005 5.369257 2.733922 3.523750 2.170815 4.777823 3.473750 3.410739 1.086517 5.761724 4.736673 5.744668 3.875778 2.137620 3.389791 6.749744 3.669426 2.848223 4.322403 0.000000 5.735756 2.685179 4.701121 3.398744 5.436707 2.195330 3.872180 5.489293 6.475117 1.084398 3.369033 2.107503 6.563250 7.407653 7.446403 2.389140 4.747422 4.957077 4.991179 6.775857 0.000000 4.815171 5.238311 4.645068 3.375247 5.341217 3.875849 2.154105 6.252929 5.516208 3.400237 1.086038 2.153976 7.181202 6.549918 7.312566 6.011111 5.442677 2.463401 6.490028 5.146669 4.254576 0.000000 6.022394 4.530960 5.368644 3.843233 6.121887 3.400732 3.399765 6.591768 6.750304 2.154944 2.153439 1.086140 7.583838 7.722222 8.099889 4.707977 5.822963 4.285940 6.453530 6.728916 2.412362 2.479738 0.000000 5.740962 4.968565 4.652832 5.333287 3.400230 5.437904 6.256370 2.154260 3.875705 6.464145 7.166264 7.257953 1.086110 3.400121 2.153953 5.699285 4.711308 6.514742 2.462092 4.961862 6.910232 8.001786 8.148561 0.000000 4.792551 6.807991 4.652998 5.442839 3.400431 6.443188 5.516874 3.875940 2.154280 7.392953 6.601180 7.462292 3.400130 1.086112 2.153993 8.050339 5.416364 5.027244 4.961612 2.455679 8.288370 6.969416 8.373648 4.296890 0.000000 0.972798 4.646805 1.968311 3.274811 2.523762 4.380898 3.744433 3.668557 2.754402 5.598767 5.116112 5.902290 4.665178 3.986416 4.793854 6.049120 2.258101 3.410182 4.101908 2.535824 6.539424 5.753853 6.964830 5.611405 4.588982 0.000000 6.033172 6.662897 5.367485 6.141281 3.875890 6.707117 6.635736 3.400331 3.400144 7.684599 7.622270 8.099995 2.154196 2.154140 1.086063 7.642504 5.813925 6.517667 4.285986 4.282388 8.350849 8.209320 8.987071 2.480783 2.480715 5.801527 0.000000 5.858316 2.094353 4.788630 4.026033 5.612618 2.720680 5.011692 5.407721 6.909840 2.704215 5.002817 4.015757 6.574913 7.857046 7.712057 1.095325 4.324297 6.028062 4.577747 7.350967 2.210655 6.008537 4.502988 6.759611 8.864674 6.458263 8.635683 0.000000 6.107389 2.094121 4.788541 4.025882 5.150633 2.720580 5.011503 4.651617 6.384121 2.704251 5.002652 4.015721 5.565429 7.077811 6.723417 1.095315 4.534936 6.025201 3.855937 6.999982 2.210735 6.007695 4.502781 5.602544 8.085186 6.674833 7.528831 1.820783 0.000000 5.973028 2.037042 4.737420 4.432115 5.201070 3.272738 5.667816 4.603478 6.572031 3.773062 5.970719 5.167788 5.610083 7.312561 6.900335 1.094983 4.101753 6.589474 3.591678 7.229203 3.466013 7.040364 5.802761 5.579208 8.381271 6.359810 7.734926 1.758869 1.758637 0.000000 0.8320766 0.3811984 0.3195529 -9.90298 -9.90250 -9.89720 -9.89710 -9.89603 -9.89598 -9.89419 -9.89413 -9.89337 -9.89186 -9.88790 -0.99595 -0.93971 -0.78739 -0.77944 -0.71245 -0.68893 -0.67665 -0.67489 -0.64141 -0.60740 -0.55138 -0.54368 -0.53854 -0.51997 -0.48671 -0.47343 -0.44952 -0.43342 -0.42897 -0.42269 -0.40933 -0.39594 -0.38967 -0.38708 -0.37250 -0.36888 -0.36582 -0.33921 -0.32846 -0.31592 -0.31445 -0.30539 -0.29764 -0.28238 -0.28070 -0.26386 -0.23489 -0.22381 -0.21564 -0.20491 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13227 0.85951 0.93887 0.91760 1.15600 1.14812 1.16234 0.34712 0.40576 0.39060 1.13218 0.85950 0.93485 0.88744 1.21523 0.99076 1.27373 0.38349 0.14329 0.44163 1.17429 0.81392 0.73343 0.69575 0.91184 0.81632 0.87860 0.08588 0.10624 0.15244 1.17425 0.81386 0.75387 0.34516 0.86590 0.93018 0.85038 -0.05351 -0.13783 0.08872 1.17435 0.81387 0.75936 0.35882 0.87012 0.93287 0.81445 -0.04499 -0.16289 0.08658 1.17431 0.81381 0.77231 0.28875 0.92489 0.81566 0.85352 0.05327 -0.01811 0.14119 1.17433 0.81398 0.75382 0.52903 0.89230 0.93794 0.81119 0.13277 0.14469 0.14626 1.17434 0.81401 0.75200 0.54121 0.89214 0.93603 0.81175 0.13151 0.16111 0.19876 1.17433 0.81402 0.75001 0.52815 0.88490 0.94647 0.80790 0.09447 0.22164 0.19533 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4.997303 0.000000 4.141136 4.227522 3.867508 2.459449 4.739530 2.821821 1.415161 5.964819 4.768921 2.450740 0.000000 5.017982 3.761726 4.364385 2.840775 5.144990 2.442829 2.443232 6.162336 5.328924 1.414575 1.410630 0.000000 4.739719 4.485637 3.862756 4.845949 2.456615 5.111685 5.912553 1.413988 2.825555 6.324488 6.992528 7.163767 0.000000 4.353404 5.129497 3.859920 4.479377 2.455378 5.096271 5.020025 2.822845 1.411121 6.064081 6.001576 6.458361 2.446853 0.000000 5.059410 5.253400 4.372926 5.185782 2.840173 5.587098 5.998499 2.449093 2.450436 6.659004 7.011418 7.296257 1.413570 1.416061 0.000000 5.643673 1.463536 4.232189 3.732803 4.499998 2.458314 4.893846 4.441292 5.432285 2.882872 5.129354 4.296786 5.328628 6.178789 6.136782 0.000000 2.129051 2.506458 1.109296 2.154409 2.153243 2.728095 3.353939 2.600410 3.452284 4.101221 4.542913 4.835217 4.012222 4.607888 4.833839 3.878239 0.000000 2.320734 4.538552 2.746646 2.150166 3.677992 3.418309 1.093525 5.046822 3.657836 3.918708 2.190487 3.442132 6.099385 5.006799 6.085857 5.844362 3.630312 0.000000 3.825509 3.141725 2.754955 3.864864 2.174038 4.020986 5.166911 1.096814 3.436549 5.386515 6.293253 6.379076 2.181769 3.919604 3.443761 4.092773 2.327980 5.466242 0.000000 2.902926 4.569745 2.752194 2.985400 2.175215 3.991449 3.072276 3.434375 1.095770 4.832051 4.102293 4.869840 3.921293 2.180902 3.445720 5.842764 3.813877 2.898778 4.336877 0.000000 5.850671 2.774107 4.733519 3.464164 5.305081 2.188369 3.919692 5.872193 5.811066 1.094079 3.437970 2.174432 6.809000 6.755175 7.210071 2.568225 4.829779 5.012737 5.857185 5.750719 0.000000 4.758437 5.322176 4.744554 3.447694 5.597764 3.916877 2.180050 6.893018 5.455927 3.444143 1.095093 2.178963 7.876569 6.651749 7.775156 6.202856 5.478158 2.528386 7.278359 4.634982 4.342692 0.000000 6.081160 4.657753 5.460202 3.936683 6.202763 3.433426 3.439873 7.195561 6.311070 2.173007 2.179820 1.095920 8.144870 7.372823 8.226933 4.948089 5.909050 4.355841 7.410503 5.808879 2.492649 2.516339 0.000000 5.645486 5.035524 4.737985 5.746203 3.447624 5.867678 6.896114 2.179111 3.921527 7.077615 7.956959 8.029773 1.095977 3.441181 2.179203 5.676639 4.690241 7.122306 2.512235 5.017256 7.450315 8.878804 8.993538 0.000000 5.064440 6.030719 4.735468 5.192549 3.447148 5.845214 5.499076 3.918919 2.176087 6.661764 6.360589 6.886620 3.440290 1.096077 2.180598 7.044070 5.580151 5.402635 5.015668 2.512051 7.363943 6.873226 7.721421 4.347376 0.000000 0.990360 4.746025 2.018860 3.264990 2.531486 4.509804 3.684940 3.392350 3.087426 5.726101 5.097555 5.960789 4.437294 4.204764 4.774962 6.193466 2.470336 3.204789 3.665147 3.143667 6.676496 5.693620 7.032476 5.284180 4.936439 0.000000 6.117851 6.216364 5.468876 6.250592 3.936172 6.592731 7.026017 3.443119 3.443526 7.603020 7.985737 8.238531 2.180766 2.182955 1.095999 6.977992 5.908363 7.100801 4.350675 4.352076 8.092982 8.717707 9.124825 2.512182 2.513206 5.782784 0.000000 6.076856 2.132960 4.777804 4.107970 5.318279 2.784664 5.124386 5.369117 6.279074 2.869691 5.179689 4.219457 6.356512 7.141389 7.179080 1.107588 4.349266 6.112366 4.938779 6.574484 2.362321 6.206495 4.737000 6.711216 7.992551 6.710285 8.051518 0.000000 6.181919 2.131540 4.755007 4.099466 4.802014 2.779500 5.122759 4.793639 5.492331 2.869273 5.181835 4.220724 5.474597 6.095895 6.090832 1.107132 4.616132 6.118972 4.652729 5.868403 2.365565 6.212653 4.740489 5.844627 6.851369 6.751899 6.843139 1.809640 0.000000 6.032419 2.048141 4.601827 4.437460 4.699489 3.334782 5.717318 4.303958 5.747505 3.955725 6.109815 5.364081 5.084564 6.353574 6.067229 1.100069 4.072103 6.586625 3.774359 6.325824 3.662207 7.197056 6.045091 5.227863 7.289064 6.437273 6.841706 1.805289 1.803975 0.000000 0.8002301 0.3848106 0.3218258 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= 183 184 184 184 184 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 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= 39718 LenC2= 7214 LenP2D= 24184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.79D-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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.131106296387 -691.213394971964 -0.082288675577 -691.362468715402 -0.149073743438 -691.376856704676 -0.014387989275 -691.386001332572 -0.009144627896 -691.387010745230 -0.001009412658 -691.387019631318 -0.000008886088 -691.387027975177 -0.000008343859 -691.386917632280 0.000110342898 -691.386917889962 -0.000000257682 -691.386917944453 -0.000000054491 -691.386918110967 -0.000000166514 -691.386918121438 -0.000000010471 -691.386918121546 -0.000000000108 -691.386918121620 -0.000000000073 -691.386918121617 0.000000000003 -691.386918122 16 6.890126190627e+02 -3.714572634303e+03 1.282801494214e+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= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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. -1.21720625e-01 -9.46393533e-01 2.60985750e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015288326 0.030711639 0.001330050 0.028823600 -0.012658732 -0.021499739 -0.012533428 -0.018045400 -0.016258242 0.045413879 0.006872587 -0.031760832 -0.004271248 -0.000059711 0.002370259 -0.029044981 -0.003251701 0.018292028 -0.008032932 0.014534199 0.011474304 0.000897044 -0.012193469 -0.000032408 0.005284668 0.012576724 0.002514702 -0.018637826 0.004461947 0.013543257 -0.005518718 0.014373845 0.007094050 -0.004759510 0.003992521 0.003992562 0.001710347 -0.009372110 0.002761896 0.006199826 0.006277314 0.003139235 0.011923562 -0.002261634 0.007810902 -0.000449414 -0.020636727 -0.004962069 -0.004217916 -0.015168198 0.003929283 0.005379719 0.000785496 -0.005668498 -0.006720975 -0.002579654 -0.002945788 -0.004643291 0.004030067 -0.003779039 -0.000200252 -0.006863666 -0.001581237 -0.001757326 0.005904887 0.002488418 -0.005437358 -0.000023390 0.003579968 0.001577013 -0.006381088 0.001654476 0.004165907 0.005090927 0.001787526 0.012541550 0.000065207 -0.008437009 0.005874552 -0.001360556 0.003595827 -0.008615817 0.002249858 0.001801899 -0.004747466 0.000996830 0.007752312 0.005085118 -0.002068012 -0.003988091 0.045413879 0.011231548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.407016371884 -691.407058998075 -0.000042626190 -691.407058780002 0.000000218073 -691.407059207184 -0.000000427182 -691.407059232474 -0.000000025289 -691.407059235118 -0.000000002645 -691.407059235309 -0.000000000191 -691.407059235334 -0.000000000025 -691.407059235337 -0.000000000004 -691.407059235 9 6.878835996797e+02 -3.691331763218e+03 1.271968124729e+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= 4160749568 MDV= 4002798034 LenX= 4002798034 LenY= 4002762249 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791651 -18.756505 -9.959685 -9.954411 -9.951199 -9.911171 -9.906801 -9.905307 -9.904939 -9.904313 -9.903592 -9.902051 -9.901641 -9.901625 -9.894002 -9.893549 -0.966492 -0.924513 -0.776492 -0.768708 -0.706294 -0.677750 -0.672629 -0.669850 -0.632195 -0.604241 -0.545442 -0.540412 -0.534727 -0.513858 -0.475569 -0.464457 -0.443713 -0.425258 -0.416501 -0.411978 -0.408409 -0.394902 -0.385291 -0.374751 -0.371465 -0.369012 -0.363062 -0.332373 -0.325488 -0.319068 -0.313394 -0.303551 -0.297709 -0.283047 -0.273088 -0.269560 -0.233916 -0.223697 -0.214197 -0.209666 -0.188047 -0.044504 -0.036047 -0.024852 -0.019988 0.040947 0.058100 0.087870 0.093722 0.100224 0.103990 0.108901 0.128143 0.132914 0.138034 0.140546 0.144695 0.152051 0.159604 0.163931 0.169230 0.171411 0.179075 0.188940 0.202060 0.210323 0.221359 0.225750 0.238877 0.247286 0.252067 0.261621 0.273784 0.278067 0.282816 0.291063 0.294327 0.303932 0.325054 0.330057 0.333098 0.346709 0.347887 0.357918 0.359959 0.364647 0.367732 0.378424 0.381662 0.385206 0.388718 0.400060 0.409320 0.411595 0.415963 0.424561 0.433350 0.438924 0.444145 0.452000 0.467822 0.475102 0.495882 0.497982 0.506062 0.524669 0.539955 0.554841 0.597963 0.612709 0.614410 0.626003 0.629108 0.635753 0.646587 0.656758 0.676713 0.695357 0.718971 0.733837 0.760064 0.800638 0.807256 0.818001 0.847777 0.869509 0.877819 0.910372 0.922071 0.926478 0.949735 0.952780 0.974649 1.000613 1.026539 1.029846 1.051591 1.058321 1.062191 1.080474 1.102594 1.111024 1.130990 1.161100 1.183025 1.196072 1.211437 1.257734 1.285257 1.336142 1.348175 1.440748 1.489741 1.501377 1.740042 1.800620 22.273562 22.377159 22.514318 22.543321 22.556506 22.561123 22.591868 22.643769 22.665611 22.685448 22.689332 22.709656 22.777721 22.796300 41.531332 41.566756 29.116412 29.118161 15.955513 15.958506 15.958307 15.954775 15.953619 15.956139 15.955960 15.955946 15.954887 15.955643 15.954495 15.954820 15.954691 15.955750 2.532105 2.508928 1.542304 1.532316 1.608247 1.679408 1.608601 1.640911 1.661299 1.641416 1.433997 1.505409 1.540132 1.551612 1.307533 1.286930 1.339248 1.459642 1.347978 1.269766 1.313532 1.282958 1.330355 1.338348 1.335404 1.282522 1.389205 1.158878 1.284645 1.452969 1.322417 1.527676 1.396023 1.918120 1.542978 1.972421 1.542523 1.166062 1.356619 1.770914 1.645822 1.469575 1.383778 1.459770 1.586886 1.900860 1.545038 1.310089 1.529499 1.321998 1.433204 1.550600 1.383211 1.202194 1.207635 1.236479 1.443854 1.206707 1.496501 1.297813 1.403822 1.638548 1.336329 1.707981 1.717369 1.494997 1.269149 1.006497 1.062308 1.206521 1.206510 1.303400 1.268841 1.498625 1.251903 1.350038 1.912662 1.528199 1.690634 1.437819 1.867453 1.711007 1.779219 1.639960 1.650935 1.727705 1.714467 1.739556 1.943939 1.775754 1.680574 1.487760 1.672757 1.976338 1.905081 1.832565 1.866162 2.123127 1.829211 1.813994 2.077069 1.869567 1.733926 2.179338 1.919099 1.820753 2.209853 1.917991 2.276181 2.319423 2.475957 3.247795 2.618246 2.253991 2.120273 1.829140 2.014820 2.638205 2.775690 2.504639 2.407566 2.566925 2.723617 2.728678 2.802015 3.007613 2.624970 2.924519 2.958782 2.934809 2.943943 3.000244 2.921273 2.907659 2.915434 2.952372 2.629678 2.935606 2.666843 2.838761 2.925134 2.761310 2.628336 2.639104 2.756673 2.760069 2.708055 2.707147 2.753753 2.760786 2.815097 3.240897 2.926054 2.996461 4.867124 5.435257 57.411285 57.405660 57.391015 57.410845 57.406765 57.406632 57.405728 57.402952 57.391847 57.392955 57.397408 57.395305 57.381305 57.385047 105.847884 105.841263 6.878835996797D+02 PT2448.100S 2017-06-20T10:13:11.000+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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.458192 -0.262111 -0.368708 0.369020 0.397456 0.180408 -0.336303 -0.412834 -0.417215 -0.381304 -0.250534 -0.268368 -0.231354 -0.226991 -0.247762 -0.566314 0.240559 0.264405 0.263646 0.270862 0.245862 0.228826 0.228077 0.228427 0.229372 0.348802 0.231530 0.227752 0.225975 0.247010 0.00000 -9.91117 -9.90680 -9.90531 -9.90494 -9.90431 -9.90359 -9.90205 -9.90164 -9.90163 -9.89400 -9.89355 -0.96649 -0.92451 -0.77649 -0.76871 -0.70629 -0.67775 -0.67263 -0.66985 -0.63220 -0.60424 -0.54544 -0.54041 -0.53473 -0.51386 -0.47557 -0.46446 -0.44371 -0.42526 -0.41650 -0.41198 -0.40841 -0.39490 -0.38529 -0.37475 -0.37147 -0.36901 -0.36306 -0.33237 -0.32549 -0.31907 -0.31339 -0.30355 -0.29771 -0.28305 -0.27309 -0.26956 -0.23392 -0.22370 -0.21420 -0.20967 -0.18805 -0.04450 -0.03605 -0.02485 -0.01999 0.04095 0.05810 0.08787 0.09372 0.10022 0.10399 0.10890 0.12814 0.13291 0.13803 0.14055 0.14469 0.15205 0.15960 0.16393 0.16923 0.17141 0.17907 0.18894 0.20206 0.21032 0.22136 0.22575 0.23888 0.24729 0.25207 0.26162 0.27378 0.27807 0.28282 0.29106 0.29433 0.30393 0.32505 0.33006 0.33310 0.34671 0.34789 0.35792 0.35996 0.36465 0.36773 0.37842 0.38166 0.38521 0.38872 0.40006 0.40932 0.41160 0.41596 0.42456 0.43335 0.43892 0.44415 0.45200 0.46782 0.47510 0.49588 0.49798 0.50606 0.52467 0.53996 0.55484 0.59796 0.61271 0.61441 0.62600 0.62911 0.63575 0.64659 0.65676 0.67671 0.69536 0.71897 0.73384 0.76006 0.80064 0.80726 0.81800 0.84778 0.86951 0.87782 0.91037 0.92207 0.92648 0.94973 0.95278 0.97465 1.00061 1.02654 1.02985 1.05159 1.05832 1.06219 1.08047 1.10259 1.11102 1.13099 1.16110 1.18303 1.19607 1.21144 1.25773 1.28526 1.33614 1.34818 1.44075 1.48974 1.50138 1.74004 1.80062 22.27356 22.37716 22.51432 22.54332 22.55651 22.56112 22.59187 22.64377 22.66561 22.68545 22.68933 22.70966 22.77772 22.79630 41.53133 41.56676 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 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13236 0.85944 0.94428 0.92831 1.10375 1.10399 1.22483 0.32438 0.39533 0.44896 1.13231 0.85938 0.94188 0.90879 1.21686 0.95647 1.25890 0.41236 0.15268 0.44635 1.17440 0.81391 0.73429 0.69856 0.89057 0.80151 0.87098 0.08067 0.11501 0.17272 1.17434 0.81391 0.75259 0.39687 0.85695 0.91760 0.82975 -0.02200 -0.13768 0.09999 1.17442 0.81395 0.75687 0.39132 0.84236 0.89765 0.84078 0.01056 -0.15077 -0.02695 1.17445 0.81381 0.77083 0.36396 0.89452 0.77975 0.85817 0.06350 -0.02523 0.13455 1.17439 0.81403 0.75289 0.55471 0.87007 0.93175 0.81078 0.12278 0.15566 0.17140 1.17440 0.81404 0.75331 0.55618 0.86509 0.89479 0.84962 0.13703 0.15379 0.23248 1.17439 0.81400 0.75293 0.55076 0.86797 0.91150 0.83127 0.10905 0.22221 0.12763 1.17431 0.81410 0.74603 0.52998 0.86959 0.93274 0.83702 0.15629 0.08210 0.22066 1.17438 0.81416 0.75063 0.52701 0.86539 0.93047 0.81878 0.08001 0.12280 0.16702 1.17442 0.81412 0.75387 0.54176 0.87726 0.90792 0.81694 0.16806 -0.02057 0.20338 1.17441 0.81416 0.75500 0.52030 0.86416 0.90416 0.83639 0.10392 0.15678 0.09596 1.17442 0.81414 0.75531 0.52289 0.86309 0.89337 0.84787 0.08354 0.07172 0.19460 1.17443 0.81417 0.75561 0.53516 0.87456 0.88433 0.84138 0.17917 0.03147 0.15394 1.17435 0.81431 0.74811 0.68692 0.91490 0.78198 0.93761 0.17462 0.12103 0.18198 0.51395 0.25688 0.51112 0.20507 0.51547 0.25144 0.51442 0.23106 0.51591 0.24749 0.51612 0.25931 0.51630 0.26147 0.51637 0.25909 0.51603 0.25925 0.48759 0.16545 0.51603 0.25678 0.51163 0.26677 0.51147 0.26483 0.51335 0.24650 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.465631 -0.285994 -0.352610 0.317674 0.449803 0.171686 -0.358467 -0.430735 -0.361710 -0.362827 -0.250656 -0.237154 -0.225225 -0.220959 -0.244232 -0.535805 0.229176 0.283801 0.233088 0.254523 0.236596 0.224573 0.222233 0.224538 0.224728 0.346955 0.227192 0.221595 0.223696 0.240145 0.00000 7.95380570e-02 -9.68642975e-01 3.92236687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2022 -2.4620 0.9970 2.6639 -84.3996 -83.2412 -93.7292 4.2129 -4.6788 2.9464 2.7238 3.8821 -6.6059 4.2129 -4.6788 2.9464 7.3875 -15.5714 -1.7278 -7.8870 -15.2201 31.9459 17.3603 -1.8891 8.7412 -1.3992 -2995.3747 -1185.0313 -592.5482 140.6990 45.1672 166.8048 43.2997 19.6802 26.4506 -641.9803 -566.9070 -326.4609 12.9231 -12.3057 82.3890 0 -691.4070592 4.151E-9 1.424E-5 2.0250483,2.8862753,-4.9113237,3.132167,-3.4785468,2.1905559 C01 [X(C14H14O2)] 0.0795381 -0.968643 0.3922367 @ 0.000007606 -0.000012007 0.000023678 -0.000011092 0.000024125 -0.000015304 0.000028455 0.000044329 -0.000021753 -0.000034454 -0.000009574 0.000032088 -0.000003335 -0.000036861 -0.000019596 0.000026187 -0.000029958 -0.000002018 0.000029135 0.000002388 -0.000035704 -0.000019660 0.000033891 0.000006107 -0.000001077 0.000012832 0.000004902 -0.000000869 -0.000011737 -0.000006629 -0.000014130 0.000011165 0.000019056 -0.000004195 0.000001882 0.000004848 0.000013379 -0.000012982 0.000000594 -0.000009422 0.000019913 0.000005119 0.000005834 -0.000014773 -0.000008011 -0.000005258 0.000007997 0.000010262 -0.000000706 -0.000019380 -0.000003800 -0.000003444 0.000001377 0.000015711 -0.000003737 -0.000008365 -0.000008882 -0.000000770 0.000003422 0.000003563 -0.000006678 -0.000000609 0.000010722 -0.000006217 0.000001733 0.000002036 -0.000002482 -0.000001580 0.000004951 0.000000710 -0.000001390 -0.000002357 0.000003763 -0.000002565 0.000002651 -0.000005765 0.000005824 -0.000009115 0.000005485 0.000000905 -0.000000719 0.000003099 -0.000002113 -0.000006405 0.000004329 -0.000001232 -0.000001413 0.000005306 -0.000006657 -0.000004580 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,7,10,5,4,6,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OOCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000090839 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,7,10,5,4,6,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OOCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11892.inp" -scrdir="/scratch/" chk=000090839-Freq.chk nprocshared=8 mem=31GB #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 000090839 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000227 0.000064 0.075687 0.031610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.786723e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.0729743197 188 440 188 57 57 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,7,10,5,4,6,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OOCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.184242 0.000000 1.480803 2.770840 0.000000 2.411779 2.389779 1.524024 0.000000 2.473783 3.186728 1.533220 2.551678 0.000000 3.732775 1.408374 2.546221 1.423781 3.263512 0.000000 2.735880 3.685867 2.566089 1.410050 3.531821 2.436791 0.000000 3.570235 3.380853 2.560253 3.649471 1.415241 3.984733 4.819828 0.000000 3.044559 4.198914 2.560812 3.150844 1.418676 3.967429 3.675710 2.444283 0.000000 4.862339 2.492371 3.855023 2.469103 4.541449 1.414366 2.825650 5.308214 4.997303 0.000000 4.141137 4.227522 3.867508 2.459449 4.739530 2.821822 1.415161 5.964819 4.768921 2.450739 0.000000 5.017982 3.761725 4.364385 2.840775 5.144991 2.442829 2.443232 6.162337 5.328924 1.414574 1.410630 0.000000 4.739719 4.485637 3.862756 4.845948 2.456614 5.111686 5.912552 1.413987 2.825554 6.324488 6.992528 7.163767 0.000000 4.353404 5.129497 3.859920 4.479377 2.455379 5.096272 5.020025 2.822845 1.411121 6.064081 6.001576 6.458362 2.446853 0.000000 5.059410 5.253400 4.372926 5.185782 2.840173 5.587098 5.998498 2.449093 2.450436 6.659004 7.011418 7.296257 1.413570 1.416061 0.000000 5.643673 1.463536 4.232189 3.732803 4.499999 2.458314 4.893847 4.441293 5.432285 2.882873 5.129355 4.296786 5.328629 6.178790 6.136783 0.000000 2.129051 2.506458 1.109295 2.154408 2.153242 2.728095 3.353938 2.600410 3.452283 4.101221 4.542913 4.835217 4.012223 4.607889 4.833839 3.878239 0.000000 2.320734 4.538552 2.746646 2.150166 3.677992 3.418310 1.093525 5.046822 3.657835 3.918707 2.190488 3.442133 6.099384 5.006799 6.085857 5.844362 3.630311 0.000000 3.825509 3.141726 2.754955 3.864864 2.174037 4.020986 5.166910 1.096814 3.436548 5.386515 6.293253 6.379076 2.181768 3.919604 3.443760 4.092773 2.327980 5.466242 0.000000 2.902926 4.569745 2.752194 2.985400 2.175215 3.991450 3.072275 3.434376 1.095771 4.832050 4.102293 4.869841 3.921293 2.180903 3.445721 5.842765 3.813877 2.898777 4.336877 0.000000 5.850671 2.774107 4.733518 3.464164 5.305081 2.188369 3.919692 5.872193 5.811066 1.094079 3.437970 2.174432 6.809000 6.755175 7.210071 2.568224 4.829779 5.012737 5.857185 5.750719 0.000000 4.758436 5.322175 4.744553 3.447694 5.597763 3.916876 2.180049 6.893018 5.455927 3.444142 1.095093 2.178964 7.876568 6.651749 7.775155 6.202856 5.478157 2.528386 7.278358 4.634981 4.342692 0.000000 6.081160 4.657752 5.460201 3.936683 6.202763 3.433426 3.439873 7.195562 6.311070 2.173007 2.179820 1.095920 8.144870 7.372823 8.226933 4.948090 5.909049 4.355842 7.410503 5.808879 2.492649 2.516339 0.000000 5.645486 5.035524 4.737986 5.746203 3.447624 5.867678 6.896114 2.179111 3.921527 7.077615 7.956959 8.029773 1.095977 3.441181 2.179204 5.676639 4.690241 7.122305 2.512235 5.017257 7.450314 8.878804 8.993538 0.000000 5.064440 6.030719 4.735468 5.192548 3.447148 5.845214 5.499075 3.918919 2.176087 6.661764 6.360588 6.886620 3.440290 1.096076 2.180598 7.044071 5.580151 5.402634 5.015668 2.512051 7.363942 6.873225 7.721421 4.347377 0.000000 0.990360 4.746025 2.018860 3.264990 2.531485 4.509805 3.684941 3.392350 3.087426 5.726101 5.097556 5.960789 4.437294 4.204764 4.774961 6.193467 2.470336 3.204789 3.665146 3.143666 6.676496 5.693620 7.032476 5.284180 4.936439 0.000000 6.117851 6.216364 5.468876 6.250591 3.936171 6.592731 7.026016 3.443118 3.443525 7.603019 7.985736 8.238531 2.180765 2.182954 1.095998 6.977992 5.908363 7.100800 4.350674 4.352076 8.092981 8.717706 9.124824 2.512182 2.513206 5.782783 0.000000 6.076856 2.132960 4.777803 4.107970 5.318279 2.784663 5.124386 5.369117 6.279073 2.869691 5.179689 4.219457 6.356512 7.141389 7.179080 1.107587 4.349265 6.112366 4.938779 6.574484 2.362321 6.206494 4.737000 6.711216 7.992550 6.710285 8.051518 0.000000 6.181918 2.131540 4.755006 4.099466 4.802014 2.779499 5.122760 4.793640 5.492331 2.869274 5.181835 4.220724 5.474597 6.095896 6.090832 1.107132 4.616131 6.118972 4.652729 5.868404 2.365565 6.212653 4.740490 5.844627 6.851369 6.751899 6.843138 1.809640 0.000000 6.032419 2.048141 4.601826 4.437459 4.699489 3.334781 5.717318 4.303958 5.747504 3.955726 6.109815 5.364080 5.084564 6.353574 6.067229 1.100069 4.072102 6.586624 3.774359 6.325824 3.662206 7.197055 6.045091 5.227862 7.289064 6.437273 6.841706 1.805289 1.803975 0.000000 C14H14O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,11,12,8,9,7,10,5,4,6,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30OOCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s4;s5;s5;s6;s7;s10s11;s8;s9;s13s14;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8002301 0.3848106 0.3218258 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= 39718 LenC2= 7214 LenP2D= 24184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.79D-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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.172790069038 -691.240120703729 -0.067330634691 -691.375353653065 -0.135232949336 -691.394558418971 -0.019204765906 -691.405779298068 -0.011220879098 -691.407234597187 -0.001455299119 -691.407253225419 -0.000018628231 -691.407266522782 -0.000013297363 -691.407006751640 0.000259771142 -691.407007495609 -0.000000743969 -691.407007388757 0.000000106852 -691.407007859445 -0.000000470688 -691.407007876225 -0.000000016780 -691.407007876612 -0.000000000387 -691.407007876708 -0.000000000096 -691.407007876720 -0.000000000012 -691.407007876730 -0.000000000010 -691.407007877 17 6.878839627708e+02 -3.691332520880e+03 1.271968575913e+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= 4160749568 MDV= 4002797722 LenX= 4002797722 LenY= 4002761937 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208685. 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= 8.03D-15 1.08D-09 XBig12= 2.98D+02 7.83D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 6.52D+01 1.37D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 3.81D-01 6.84D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 9.23D-05 8.93D-04. 64 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 1.79D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 1.51D-12 8.24D-08. 3 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 7.74D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.130 18.769 159.981 5.359 11.886 114.109 300.940 49.938 322.652 17.291 36.050 218.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297.700S 2017-06-20T10:16:06.000+02:00 -18.79166 -18.75651 -9.95970 -9.95441 -9.95119 -9.91115 -9.90679 -9.90529 -9.90492 -9.90430 -9.90357 -9.90205 -9.90163 -9.90162 -9.89399 -9.89355 -0.96649 -0.92451 -0.77648 -0.76870 -0.70629 -0.67775 -0.67262 -0.66985 -0.63219 -0.60424 -0.54543 -0.54041 -0.53472 -0.51386 -0.47556 -0.46445 -0.44371 -0.42526 -0.41650 -0.41198 -0.40840 -0.39490 -0.38529 -0.37475 -0.37146 -0.36901 -0.36306 -0.33237 -0.32548 -0.31906 -0.31339 -0.30355 -0.29770 -0.28305 -0.27309 -0.26956 -0.23391 -0.22369 -0.21420 -0.20966 -0.18805 -0.04450 -0.03603 -0.02485 -0.01999 0.04094 0.05810 0.08787 0.09373 0.10025 0.10401 0.10891 0.12815 0.13293 0.13805 0.14056 0.14470 0.15205 0.15961 0.16391 0.16922 0.17141 0.17909 0.18893 0.20206 0.21034 0.22138 0.22579 0.23888 0.24731 0.25209 0.26163 0.27382 0.27814 0.28286 0.29119 0.29434 0.30394 0.32503 0.33009 0.33311 0.34673 0.34792 0.35789 0.35996 0.36465 0.36772 0.37840 0.38167 0.38523 0.38880 0.40005 0.40932 0.41161 0.41601 0.42459 0.43336 0.43890 0.44419 0.45200 0.46788 0.47509 0.49586 0.49797 0.50610 0.52470 0.53997 0.55481 0.59795 0.61268 0.61441 0.62601 0.62909 0.63570 0.64654 0.65671 0.67667 0.69534 0.71898 0.73382 0.76010 0.80065 0.80727 0.81800 0.84777 0.86950 0.87786 0.91040 0.92207 0.92647 0.94975 0.95279 0.97465 1.00061 1.02656 1.02987 1.05158 1.05831 1.06216 1.08044 1.10259 1.11109 1.13100 1.16111 1.18306 1.19612 1.21144 1.25774 1.28527 1.33614 1.34819 1.44076 1.48973 1.50136 1.74004 1.80060 22.27357 22.37717 22.51432 22.54333 22.55651 22.56114 22.59187 22.64378 22.66562 22.68546 22.68935 22.70966 22.77774 22.79631 41.53133 41.56675 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.465599 -0.285894 -0.352968 0.317975 0.450106 0.171307 -0.358423 -0.430750 -0.361637 -0.362744 -0.250664 -0.237155 -0.225204 -0.221045 -0.244245 -0.535915 0.229246 0.283771 0.233103 0.254407 0.236616 0.224574 0.222221 0.224526 0.224746 0.346947 0.227196 0.221609 0.223711 0.240182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.118652 -0.285894 -0.123722 0.317975 0.450106 0.171307 -0.074652 -0.197647 -0.107230 -0.126128 -0.026090 -0.014934 -0.000677 0.003701 -0.017050 0.149587 0.00000 2.21372313e-01 9.80815707e-01 -2.95258631e-01 1.79130324e+02 1.87693341e+01 1.59980617e+02 5.35925970e+00 1.18857687e+01 1.14109473e+02 -10.8391 -7.0159 -3.2222 -0.0006 -0.0002 0.0002 14.5850 36.1458 54.5163 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 13.1671 36.0890 54.5032 104.0571 140.4607 163.0331 181.1242 227.5446 253.5298 259.6180 284.1992 302.6531 326.7584 380.1136 401.0486 446.7236 476.6523 522.9230 555.2233 567.5458 590.0795 615.4407 642.9725 701.1195 725.1338 754.0731 758.4320 772.3444 816.1165 835.5595 850.2731 858.8472 921.0353 947.9357 966.2820 973.6433 985.0686 989.7364 990.4458 993.8214 1024.6907 1041.7741 1079.0574 1098.7928 1113.6547 1148.5510 1165.4349 1170.0812 1170.8828 1179.6803 1187.2389 1201.5153 1231.7252 1268.8791 1287.6030 1331.3956 1359.2633 1386.9008 1394.3903 1429.3700 1441.3234 1445.7653 1467.7579 1470.9849 1478.9915 1487.0260 1594.1877 1598.1899 1606.2359 1610.7645 2960.9465 2977.9421 3049.2285 3118.6693 3122.8628 3125.4969 3128.9194 3137.4945 3147.9832 3148.2279 3162.5648 3163.5040 3174.9767 3569.6799 3.8522 4.3625 4.9279 3.3081 4.0392 4.4569 3.6824 2.2613 1.7784 3.9064 1.6348 2.9410 2.2055 4.7919 2.7980 3.5109 5.6160 3.7745 4.2342 4.4162 5.1228 6.3077 5.4590 1.7208 3.2256 3.3182 1.4392 2.6343 2.9842 3.5167 1.2596 1.5943 1.4816 1.3735 5.9434 1.4140 1.3642 6.8431 5.8985 1.3548 2.1930 2.1192 1.5911 2.3122 1.2593 1.4842 1.3532 1.1260 1.0819 1.3352 1.6178 1.6656 2.4287 1.3734 1.4167 1.2545 1.7663 7.2334 5.4463 1.4976 2.1186 1.6363 1.0519 1.2551 2.2788 1.8752 6.1091 7.2155 6.5113 6.2403 1.0327 1.0841 1.1039 1.0852 1.0994 1.0872 1.0857 1.0919 1.0960 1.0908 1.1014 1.0947 1.0973 1.0661 0.0004 0.0033 0.0086 0.0211 0.0470 0.0698 0.0712 0.0690 0.0673 0.1551 0.0778 0.1587 0.1387 0.4079 0.2652 0.4128 0.7518 0.6081 0.7691 0.8381 1.0509 1.4077 1.3297 0.4984 0.9993 1.1117 0.4877 0.9259 1.1711 1.4466 0.5365 0.6929 0.7405 0.7272 3.2696 0.7898 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