Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001744 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-7.783504D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3143 -DE/DX = 0.0 ! ! R2 R(1,3) 2.253 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2571 -DE/DX = 0.0 ! ! R4 R(1,5) 1.8703 -DE/DX = 0.0 ! ! R5 R(1,7) 1.9295 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0792 -DE/DX = 0.0 ! ! R7 R(5,7) 1.4116 -DE/DX = 0.0 ! ! R8 R(5,10) 1.8536 -DE/DX = 0.0 ! ! R9 R(7,8) 1.083 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0797 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 95.9338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 96.0212 -DE/DX = 0.0 ! ! A3 A(2,1,5) 113.7628 -DE/DX = 0.0 ! ! A4 A(2,1,7) 156.8907 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4835 -DE/DX = 0.0 ! ! A6 A(3,1,7) 90.5394 -DE/DX = 0.0 ! ! A7 A(4,1,5) 94.146 -DE/DX = -0.0001 ! ! A8 A(4,1,7) 91.0792 -DE/DX = 0.0 ! ! A9 A(1,5,6) 111.9854 -DE/DX = 0.0 ! ! A10 A(1,5,10) 115.6379 -DE/DX = 0.0 ! ! A11 A(6,5,7) 123.3611 -DE/DX = 0.0 ! ! A12 A(6,5,10) 109.7333 -DE/DX = 0.0 ! ! A13 A(7,5,10) 119.565 -DE/DX = 0.0 ! ! A14 A(1,7,8) 112.2349 -DE/DX = 0.0 ! ! A15 A(1,7,9) 113.0122 -DE/DX = 0.0 ! ! A16 A(5,7,8) 117.2118 -DE/DX = 0.0 ! ! A17 A(5,7,9) 119.2481 -DE/DX = 0.0 ! ! A18 A(8,7,9) 117.6467 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 66.5734 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -60.1283 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 173.1352 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 46.4335 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -31.8697 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -158.5715 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 124.2826 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -99.806 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -129.1303 -DE/DX = 0.0 ! ! D10 D(3,1,7,9) 6.781 -DE/DX = 0.0 ! ! D11 D(4,1,7,8) 16.1359 -DE/DX = 0.0 ! ! D12 D(4,1,7,9) 152.0472 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 0.3023 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -152.0654 -DE/DX = 0.0 ! ! D15 D(10,5,7,8) 147.2596 -DE/DX = 0.0 ! ! D16 D(10,5,7,9) -5.1081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.354 Angstoms. Leave Link 103 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.044765 0.400433 -0.186669 2 17 0 -1.095364 -1.479825 1.161631 3 17 0 -3.100307 0.113761 -1.063370 4 17 0 1.173103 0.335298 -0.600655 5 6 0 -0.957521 2.008107 0.765015 6 1 0 -0.022819 2.114351 1.293810 7 6 0 -1.105865 2.281539 -0.611830 8 1 0 -0.224587 2.609020 -1.149480 9 1 0 -2.067675 2.598653 -0.986037 10 17 0 -2.370437 2.334306 1.919689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314269 0.000000 3 Cl 2.253007 3.392630 0.000000 4 Cl 2.257114 3.397979 4.304093 0.000000 5 C 1.870275 3.513115 3.394565 3.033628 0.000000 6 H 2.484695 3.753122 4.362292 2.860814 1.079157 7 C 1.929523 4.158502 2.980092 2.996944 1.411550 8 H 2.545104 4.776834 3.808346 2.724804 2.136254 9 H 2.552941 4.710823 2.692025 3.971641 2.155776 10 Cl 3.151827 4.092439 3.789746 4.785900 1.853647 6 7 8 9 10 6 H 0.000000 7 C 2.198273 0.000000 8 H 2.501015 1.083034 0.000000 9 H 3.100595 1.079662 1.850350 0.000000 10 Cl 2.439552 2.830285 3.754989 2.933392 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0038978 0.7675347 0.6796566 Leave Link 202 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -297.99449-100.70795-100.64318-100.63505-100.60585 Alpha occ. eigenvalues -- -35.63359 -30.99287 -30.98618 -30.96894 -10.10070 Alpha occ. eigenvalues -- -10.03133 -9.27550 -9.20917 -9.20096 -9.17106 Alpha occ. eigenvalues -- -7.04867 -7.03731 -7.03671 -6.97916 -6.97260 Alpha occ. eigenvalues -- -6.97161 -6.97061 -6.96458 -6.96335 -6.94023 Alpha occ. eigenvalues -- -6.93511 -6.93396 -3.97677 -2.55740 -2.54842 Alpha occ. eigenvalues -- -2.51431 -0.75591 -0.66733 -0.63157 -0.62527 Alpha occ. eigenvalues -- -0.59218 -0.49089 -0.39084 -0.35678 -0.28372 Alpha occ. eigenvalues -- -0.27802 -0.23014 -0.21959 -0.21381 -0.20247 Alpha occ. eigenvalues -- -0.19492 -0.18542 -0.17840 -0.17493 -0.17037 Alpha occ. eigenvalues -- -0.15461 -0.14239 -0.13173 -0.12104 -0.11268 Alpha occ. eigenvalues -- -0.10806 Alpha virt. eigenvalues -- -0.00499 0.07587 0.12491 0.16418 0.18103 Alpha virt. eigenvalues -- 0.19711 0.20857 0.26989 0.29358 0.33071 Alpha virt. eigenvalues -- 0.34672 0.36842 0.40976 0.41560 0.45423 Alpha virt. eigenvalues -- 0.66196 0.67292 0.69262 0.70189 0.71679 Alpha virt. eigenvalues -- 0.73729 0.75890 0.76975 0.78694 0.80721 Alpha virt. eigenvalues -- 0.82651 0.87852 0.88720 0.90374 0.92779 Alpha virt. eigenvalues -- 0.94299 0.95718 0.99075 1.01839 1.05123 Alpha virt. eigenvalues -- 1.09692 1.13737 1.21264 1.22717 1.40311 Alpha virt. eigenvalues -- 1.85294 1.93297 1.98328 3.18188 3.22686 Alpha virt. eigenvalues -- 3.24332 3.36703 3.37685 23.42122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156743 0.253883 0.156621 0.137265 -0.159708 -0.034722 2 Cl 0.253883 17.271332 -0.028608 -0.031200 -0.012722 -0.001314 3 Cl 0.156621 -0.028608 17.320629 -0.001915 -0.014070 -0.000211 4 Cl 0.137265 -0.031200 -0.001915 17.347142 -0.022540 0.008954 5 C -0.159708 -0.012722 -0.014070 -0.022540 6.440428 0.323094 6 H -0.034722 -0.001314 -0.000211 0.008954 0.323094 0.469025 7 C -0.046166 0.000639 -0.018961 -0.028264 -0.016830 -0.024727 8 H -0.034833 -0.000072 0.001644 0.002248 -0.020410 -0.000598 9 H -0.016666 -0.000031 -0.004189 0.001579 -0.026250 0.001526 10 Cl -0.061500 -0.000815 0.001885 0.000785 0.140324 -0.038030 7 8 9 10 1 Ni -0.046166 -0.034833 -0.016666 -0.061500 2 Cl 0.000639 -0.000072 -0.000031 -0.000815 3 Cl -0.018961 0.001644 -0.004189 0.001885 4 Cl -0.028264 0.002248 0.001579 0.000785 5 C -0.016830 -0.020410 -0.026250 0.140324 6 H -0.024727 -0.000598 0.001526 -0.038030 7 C 6.111263 0.320170 0.328467 -0.050278 8 H 0.320170 0.496225 -0.025983 0.001896 9 H 0.328467 -0.025983 0.469738 0.002981 10 Cl -0.050278 0.001896 0.002981 16.992779 Mulliken atomic charges: 1 1 Ni 0.649083 2 Cl -0.451091 3 Cl -0.412826 4 Cl -0.414055 5 C -0.631316 6 H 0.297001 7 C -0.575312 8 H 0.259714 9 H 0.268829 10 Cl 0.009973 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.649083 2 Cl -0.451091 3 Cl -0.412826 4 Cl -0.414055 5 C -0.334315 6 H 0.000000 7 C -0.046769 8 H 0.000000 9 H 0.000000 10 Cl 0.009973 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 2650.9185 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3619 Y= 2.7902 Z= -1.1469 Tot= 7.0409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.3183 YY= -89.3082 ZZ= -90.0243 XY= -0.6076 XZ= 2.2159 YZ= 1.2894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7680 YY= 7.2421 ZZ= 6.5260 XY= -0.6076 XZ= 2.2159 YZ= 1.2894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 371.6795 YYY= -150.8666 ZZZ= -52.7778 XYY= 116.0895 XXY= -55.8256 XXZ= -5.1617 XZZ= 116.6772 YZZ= -50.3811 YYZ= -31.5817 XYZ= 5.3022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1938.9574 YYYY= -1155.4434 ZZZZ= -686.8268 XXXY= 261.9242 XXXZ= 65.1590 YYYX= 267.9926 YYYZ= -103.9070 ZZZX= 116.4995 ZZZY= -87.8089 XXYY= -497.2562 XXZZ= -433.9040 YYZZ= -310.7440 XXYZ= -37.2281 YYXZ= 68.0026 ZZXY= 92.4306 N-N= 9.641994817564D+02 E-N=-1.006261853025D+04 KE= 3.398102088583D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\3-21G\C2H3Cl4Ni1(1-)\CSY07\06-Feb-2010 \0\\#p b3lyp/3-21g geom=connectivity opt(maxcycle=50) freq nosymm\\Ini tial opt and freq check\\-1,1\Ni,-1.0447645976,0.4004326405,-0.1866685 726\Cl,-1.0953636704,-1.4798251467,1.161630789\Cl,-3.1003067437,0.1137 605356,-1.0633700665\Cl,1.1731026839,0.3352983576,-0.6006545731\C,-0.9 575212892,2.0081069989,0.7650152229\H,-0.0228190137,2.1143512808,1.293 810261\C,-1.1058654546,2.281539461,-0.6118300106\H,-0.2245867942,2.609 0197336,-1.1494801819\H,-2.067674696,2.5986532711,-0.9860369946\Cl,-2. 3704369145,2.3343055077,1.9196892965\\Version=EM64L-GDVRevH.01\HF=-341 0.8802651\RMSD=8.414e-09\RMSF=4.643e-05\Dipole=0.1939236,2.2287304,-0. 1287002\Quadrupole=-10.2361895,5.3842885,4.8519009,-0.4517361,1.647461 1,0.9586531\PG=C01 [X(C2H3Cl4Ni1)]\\@ The archive entry for this job was punched. THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Leave Link 9999 at Sat Feb 6 19:41:22 2010, MaxMem= 33554432 cpu: 0.1 Job cpu time: 0 days 0 hours 13 minutes 22.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:41:22 2010. (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/6=50,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/12=2,15=1,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=50,10=4,30=1,46=1/3; 99//99; Leave Link 1 at Sat Feb 6 19:41:22 2010, MaxMem= 0 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) -------------------------- Initial opt and freq check -------------------------- Redundant internal coordinates taken from checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/2.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0447645976,0.4004326405,-0.1866685726 Cl,0,-1.0953636704,-1.4798251467,1.161630789 Cl,0,-3.1003067437,0.1137605356,-1.0633700665 Cl,0,1.1731026839,0.3352983576,-0.6006545731 C,0,-0.9575212892,2.0081069989,0.7650152229 H,0,-0.0228190137,2.1143512808,1.293810261 C,0,-1.1058654546,2.281539461,-0.6118300106 H,0,-0.2245867942,2.6090197336,-1.1494801819 H,0,-2.067674696,2.5986532711,-0.9860369946 Cl,0,-2.3704369145,2.3343055077,1.9196892965 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 58 35 35 35 12 1 12 1 1 35 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 34.9688527 NucSpn= 0 3 3 3 0 1 0 1 1 3 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -14.2400000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -8.1650000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.8218740 Leave Link 101 at Sat Feb 6 19:41:23 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3143 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.253 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2571 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.8703 calculate D2E/DX2 analytically ! ! R5 R(1,7) 1.9295 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0792 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4116 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.8536 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.083 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.9338 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 96.0212 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 113.7628 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 156.8907 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4835 calculate D2E/DX2 analytically ! ! A6 A(3,1,7) 90.5394 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 94.146 calculate D2E/DX2 analytically ! ! A8 A(4,1,7) 91.0792 calculate D2E/DX2 analytically ! ! A9 A(1,5,6) 111.9854 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 115.6379 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 123.3611 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 109.7333 calculate D2E/DX2 analytically ! ! A13 A(7,5,10) 119.565 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 112.2349 calculate D2E/DX2 analytically ! ! A15 A(1,7,9) 113.0122 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 117.2118 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 119.2481 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 117.6467 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 66.5734 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) -60.1283 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) 173.1352 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 46.4335 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -31.8697 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -158.5715 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 124.2826 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -99.806 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -129.1303 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,9) 6.781 calculate D2E/DX2 analytically ! ! D11 D(4,1,7,8) 16.1359 calculate D2E/DX2 analytically ! ! D12 D(4,1,7,9) 152.0472 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 0.3023 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -152.0654 calculate D2E/DX2 analytically ! ! D15 D(10,5,7,8) 147.2596 calculate D2E/DX2 analytically ! ! D16 D(10,5,7,9) -5.1081 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Feb 6 19:41:23 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.044765 0.400433 -0.186669 2 17 0 -1.095364 -1.479825 1.161631 3 17 0 -3.100307 0.113761 -1.063370 4 17 0 1.173103 0.335298 -0.600655 5 6 0 -0.957521 2.008107 0.765015 6 1 0 -0.022819 2.114351 1.293810 7 6 0 -1.105865 2.281539 -0.611830 8 1 0 -0.224587 2.609020 -1.149480 9 1 0 -2.067675 2.598653 -0.986037 10 17 0 -2.370437 2.334306 1.919689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.314269 0.000000 3 Cl 2.253007 3.392630 0.000000 4 Cl 2.257114 3.397979 4.304093 0.000000 5 C 1.870275 3.513115 3.394565 3.033628 0.000000 6 H 2.484695 3.753122 4.362292 2.860814 1.079157 7 C 1.929523 4.158502 2.980092 2.996944 1.411550 8 H 2.545104 4.776834 3.808346 2.724804 2.136254 9 H 2.552941 4.710823 2.692025 3.971641 2.155776 10 Cl 3.151827 4.092439 3.789746 4.785900 1.853647 6 7 8 9 10 6 H 0.000000 7 C 2.198273 0.000000 8 H 2.501015 1.083034 0.000000 9 H 3.100595 1.079662 1.850350 0.000000 10 Cl 2.439552 2.830285 3.754989 2.933392 0.000000 Symmetry turned off by external request. Stoichiometry C2H3Cl4Ni(1-) Framework group C1[X(C2H3Cl4Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0038978 0.7675347 0.6796566 Leave Link 202 at Sat Feb 6 19:41:23 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 3-21G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 105 basis functions, 204 primitive gaussians, 105 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 964.1994817564 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Feb 6 19:41:23 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) 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. NBasis= 105 RedAO= T NBF= 105 NBsUse= 105 1.00D-06 NBFU= 105 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 629 NPtTot= 83146 NUsed= 87692 NTot= 87724 NSgBfM= 102 102 102 102 102 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:41:23 2010, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:41:23 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sat Feb 6 19:41:24 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 87589 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=16553421. IEnd= 140090 IEndB= 140090 NGot= 33554432 MDV= 17954690 LenX= 17954690 LenY= 17943224 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -3410.88026509664 DIIS: error= 1.22D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -3410.88026509664 IErMin= 1 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 9.23D-15 BMatP= 9.23D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.82D-09 MaxDP=7.07D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -3410.88026510 A.U. after 1 cycles Convg = 0.4820D-08 -V/T = 2.0038 KE= 3.398102083681D+03 PE=-1.006261852535D+04 EE= 2.289436694812D+03 Leave Link 502 at Sat Feb 6 19:41:27 2010, MaxMem= 33554432 cpu: 3.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 105 NOA= 56 NOB= 56 NVA= 49 NVB= 49 **** Warning!!: The largest alpha MO coefficient is 0.11131546D+02 Leave Link 801 at Sat Feb 6 19:41:27 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Leave Link 1101 at Sat Feb 6 19:41:27 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Feb 6 19:41:27 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 33554349. G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3107 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. Leave Link 1110 at Sat Feb 6 19:42:02 2010, MaxMem= 33554432 cpu: 34.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 33554328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=16310521. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 8.32D-15 3.03D-09 XBig12= 1.63D+02 6.15D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.32D-15 3.03D-09 XBig12= 8.02D+01 3.34D+00. 30 vectors produced by pass 2 Test12= 8.32D-15 3.03D-09 XBig12= 1.50D+00 2.19D-01. 30 vectors produced by pass 3 Test12= 8.32D-15 3.03D-09 XBig12= 1.10D-02 2.25D-02. 30 vectors produced by pass 4 Test12= 8.32D-15 3.03D-09 XBig12= 3.05D-05 1.04D-03. 30 vectors produced by pass 5 Test12= 8.32D-15 3.03D-09 XBig12= 5.76D-08 3.74D-05. 10 vectors produced by pass 6 Test12= 8.32D-15 3.03D-09 XBig12= 7.88D-11 1.11D-06. 3 vectors produced by pass 7 Test12= 8.32D-15 3.03D-09 XBig12= 1.02D-13 5.06D-08. Inverted reduced A of dimension 193 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Leave Link 1002 at Sat Feb 6 19:42:42 2010, MaxMem= 33554432 cpu: 39.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -297.99449-100.70795-100.64318-100.63505-100.60585 Alpha occ. eigenvalues -- -35.63359 -30.99287 -30.98618 -30.96894 -10.10070 Alpha occ. eigenvalues -- -10.03133 -9.27550 -9.20917 -9.20096 -9.17106 Alpha occ. eigenvalues -- -7.04867 -7.03731 -7.03671 -6.97916 -6.97260 Alpha occ. eigenvalues -- -6.97161 -6.97061 -6.96458 -6.96335 -6.94023 Alpha occ. eigenvalues -- -6.93511 -6.93396 -3.97677 -2.55740 -2.54842 Alpha occ. eigenvalues -- -2.51431 -0.75591 -0.66733 -0.63157 -0.62527 Alpha occ. eigenvalues -- -0.59218 -0.49089 -0.39084 -0.35678 -0.28372 Alpha occ. eigenvalues -- -0.27802 -0.23014 -0.21959 -0.21381 -0.20247 Alpha occ. eigenvalues -- -0.19492 -0.18542 -0.17840 -0.17493 -0.17037 Alpha occ. eigenvalues -- -0.15461 -0.14239 -0.13173 -0.12104 -0.11268 Alpha occ. eigenvalues -- -0.10806 Alpha virt. eigenvalues -- -0.00499 0.07587 0.12491 0.16418 0.18103 Alpha virt. eigenvalues -- 0.19711 0.20857 0.26989 0.29358 0.33071 Alpha virt. eigenvalues -- 0.34672 0.36842 0.40976 0.41560 0.45423 Alpha virt. eigenvalues -- 0.66196 0.67292 0.69262 0.70189 0.71679 Alpha virt. eigenvalues -- 0.73729 0.75890 0.76975 0.78694 0.80721 Alpha virt. eigenvalues -- 0.82651 0.87852 0.88720 0.90374 0.92779 Alpha virt. eigenvalues -- 0.94299 0.95718 0.99075 1.01839 1.05123 Alpha virt. eigenvalues -- 1.09692 1.13737 1.21264 1.22717 1.40311 Alpha virt. eigenvalues -- 1.85294 1.93297 1.98328 3.18188 3.22686 Alpha virt. eigenvalues -- 3.24332 3.36703 3.37685 23.42122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.156743 0.253883 0.156621 0.137265 -0.159708 -0.034722 2 Cl 0.253883 17.271332 -0.028608 -0.031200 -0.012722 -0.001314 3 Cl 0.156621 -0.028608 17.320629 -0.001915 -0.014070 -0.000211 4 Cl 0.137265 -0.031200 -0.001915 17.347142 -0.022540 0.008954 5 C -0.159708 -0.012722 -0.014070 -0.022540 6.440429 0.323094 6 H -0.034722 -0.001314 -0.000211 0.008954 0.323094 0.469025 7 C -0.046166 0.000639 -0.018961 -0.028264 -0.016830 -0.024727 8 H -0.034833 -0.000072 0.001644 0.002248 -0.020410 -0.000598 9 H -0.016666 -0.000031 -0.004189 0.001579 -0.026250 0.001526 10 Cl -0.061500 -0.000815 0.001885 0.000785 0.140324 -0.038030 7 8 9 10 1 Ni -0.046166 -0.034833 -0.016666 -0.061500 2 Cl 0.000639 -0.000072 -0.000031 -0.000815 3 Cl -0.018961 0.001644 -0.004189 0.001885 4 Cl -0.028264 0.002248 0.001579 0.000785 5 C -0.016830 -0.020410 -0.026250 0.140324 6 H -0.024727 -0.000598 0.001526 -0.038030 7 C 6.111263 0.320170 0.328467 -0.050278 8 H 0.320170 0.496225 -0.025983 0.001896 9 H 0.328467 -0.025983 0.469738 0.002981 10 Cl -0.050278 0.001896 0.002981 16.992779 Mulliken atomic charges: 1 1 Ni 0.649084 2 Cl -0.451091 3 Cl -0.412827 4 Cl -0.414055 5 C -0.631317 6 H 0.297001 7 C -0.575312 8 H 0.259714 9 H 0.268828 10 Cl 0.009973 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.649084 2 Cl -0.451091 3 Cl -0.412827 4 Cl -0.414055 5 C -0.334315 6 H 0.000000 7 C -0.046769 8 H 0.000000 9 H 0.000000 10 Cl 0.009973 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.615632 2 Cl -0.607759 3 Cl -0.549487 4 Cl -0.547364 5 C 0.566328 6 H 0.004723 7 C -0.152540 8 H 0.042207 9 H 0.065749 10 Cl -0.437489 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.615632 2 Cl -0.607759 3 Cl -0.549487 4 Cl -0.547364 5 C 0.571052 6 H 0.000000 7 C -0.044584 8 H 0.000000 9 H 0.000000 10 Cl -0.437489 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2650.9185 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3619 Y= 2.7902 Z= -1.1469 Tot= 7.0409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.3183 YY= -89.3082 ZZ= -90.0243 XY= -0.6076 XZ= 2.2159 YZ= 1.2894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7680 YY= 7.2421 ZZ= 6.5260 XY= -0.6076 XZ= 2.2159 YZ= 1.2894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 371.6796 YYY= -150.8666 ZZZ= -52.7778 XYY= 116.0895 XXY= -55.8256 XXZ= -5.1617 XZZ= 116.6772 YZZ= -50.3811 YYZ= -31.5818 XYZ= 5.3022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1938.9576 YYYY= -1155.4434 ZZZZ= -686.8268 XXXY= 261.9242 XXXZ= 65.1589 YYYX= 267.9926 YYYZ= -103.9070 ZZZX= 116.4995 ZZZY= -87.8090 XXYY= -497.2563 XXZZ= -433.9040 YYZZ= -310.7440 XXYZ= -37.2281 YYXZ= 68.0026 ZZXY= 92.4306 N-N= 9.641994817564D+02 E-N=-1.006261851141D+04 KE= 3.398102083681D+03 Exact polarizability: 102.438 -3.695 90.447 -5.514 -2.068 82.464 Approx polarizability: 163.758 -2.805 138.819 -7.507 -7.879 123.645 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:42:42 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Feb 6 19:42:43 2010, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Feb 6 19:42:43 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 100127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Sat Feb 6 19:43:37 2010, MaxMem= 33554432 cpu: 54.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50296361D+00 1.09775091D+00-4.51226380D-01 Polarizability= 1.02437940D+02-3.69540710D+00 9.04471368D+01 -5.51391920D+00-2.06824855D+00 8.24635018D+01 Full mass-weighted force constant matrix: Low frequencies --- -8.0620 -0.0043 0.0043 0.0071 3.8332 6.7578 Low frequencies --- 56.2534 80.5847 122.8465 Diagonal vibrational polarizability: 15.7697629 16.0713218 19.7245838 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 56.2105 80.5709 122.8456 Red. masses -- 27.0394 14.1889 20.9070 Frc consts -- 0.0503 0.0543 0.1859 IR Inten -- 0.1001 0.1622 3.3818 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.03 -0.10 0.08 0.00 0.00 0.05 -0.01 -0.15 2 17 -0.12 0.41 0.45 0.13 0.04 0.06 -0.19 0.16 0.04 3 17 0.12 -0.04 -0.35 -0.03 0.24 0.21 -0.17 0.11 0.29 4 17 -0.06 -0.07 -0.25 0.04 -0.16 -0.19 0.15 0.15 0.25 5 6 0.04 -0.12 0.14 -0.07 -0.08 0.12 0.08 0.01 -0.27 6 1 0.05 -0.20 0.14 -0.18 -0.17 0.34 0.10 0.14 -0.34 7 6 0.01 0.05 0.16 0.24 0.03 0.11 -0.05 -0.03 -0.27 8 1 0.00 0.15 0.20 0.37 0.03 0.33 -0.10 0.04 -0.31 9 1 0.01 0.12 0.23 0.33 0.12 -0.06 -0.09 -0.12 -0.22 10 17 0.05 -0.33 0.19 -0.33 -0.10 -0.18 0.12 -0.41 -0.13 4 5 6 A A A Frequencies -- 140.0518 166.0066 189.3471 Red. masses -- 33.2267 21.5002 11.3167 Frc consts -- 0.3840 0.3491 0.2390 IR Inten -- 0.4268 2.0018 5.4413 Atom AN X Y Z X Y Z X Y Z 1 28 -0.21 -0.02 -0.11 0.02 0.27 0.02 -0.01 0.05 0.24 2 17 0.64 0.09 0.07 0.01 0.19 -0.25 0.02 -0.15 0.06 3 17 -0.25 0.24 -0.24 0.09 -0.29 0.12 0.09 0.14 -0.10 4 17 -0.15 -0.21 0.40 -0.07 -0.43 0.09 -0.15 0.01 -0.08 5 6 0.01 -0.07 -0.07 0.00 0.30 -0.05 0.11 0.25 -0.17 6 1 0.04 -0.18 -0.09 0.00 0.41 -0.07 0.13 0.53 -0.26 7 6 0.01 -0.02 -0.06 -0.06 0.26 -0.04 -0.11 0.01 -0.18 8 1 0.04 -0.09 -0.06 -0.10 0.33 -0.06 -0.20 -0.07 -0.38 9 1 0.04 0.14 -0.03 -0.10 0.15 -0.05 -0.18 -0.17 -0.14 10 17 0.10 -0.06 0.01 -0.04 -0.13 0.05 0.06 -0.19 -0.15 7 8 9 A A A Frequencies -- 233.4489 304.5778 319.8256 Red. masses -- 6.7131 30.8610 22.3889 Frc consts -- 0.2156 1.6868 1.3493 IR Inten -- 6.7076 15.4609 29.8292 Atom AN X Y Z X Y Z X Y Z 1 28 0.07 -0.04 -0.03 0.01 0.01 -0.30 0.00 -0.25 0.18 2 17 0.00 -0.01 0.03 -0.01 -0.18 0.14 0.02 0.48 -0.33 3 17 0.05 0.14 -0.01 0.54 0.10 0.25 0.19 0.09 0.05 4 17 0.11 -0.11 -0.01 -0.53 0.05 0.13 -0.18 0.05 0.01 5 6 -0.24 0.08 -0.14 -0.10 -0.13 -0.07 -0.01 -0.20 0.01 6 1 -0.19 0.26 -0.28 -0.10 -0.24 -0.04 0.00 -0.15 -0.02 7 6 -0.34 -0.07 -0.16 0.01 0.07 -0.06 -0.07 -0.32 -0.01 8 1 -0.40 0.07 -0.20 0.06 0.18 0.09 -0.11 -0.38 -0.10 9 1 -0.40 -0.32 -0.19 0.05 0.20 -0.06 -0.09 -0.37 0.02 10 17 -0.06 0.05 0.17 0.02 0.02 0.02 0.01 0.01 -0.02 10 11 12 A A A Frequencies -- 381.3827 387.0803 511.3430 Red. masses -- 3.2941 20.1220 6.6999 Frc consts -- 0.2823 1.7763 1.0322 IR Inten -- 4.6842 57.6313 3.1383 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.01 -0.02 0.43 -0.02 -0.02 -0.01 0.15 -0.03 2 17 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 3 17 0.03 0.02 0.01 -0.31 -0.03 -0.11 0.01 0.01 0.00 4 17 0.04 -0.03 0.01 -0.35 0.01 0.07 0.00 0.00 0.00 5 6 0.10 -0.08 0.11 0.09 0.04 0.10 0.13 -0.05 0.15 6 1 0.14 -0.08 0.04 0.06 0.35 0.09 0.10 0.17 0.15 7 6 -0.27 0.05 0.20 -0.09 -0.03 0.11 0.00 -0.59 -0.06 8 1 -0.50 0.17 -0.10 -0.26 0.31 0.03 -0.10 -0.47 -0.14 9 1 -0.43 0.01 0.58 -0.23 -0.38 0.21 -0.03 -0.52 0.07 10 17 0.03 0.01 -0.12 -0.03 0.04 -0.01 -0.03 0.00 0.02 13 14 15 A A A Frequencies -- 552.8141 645.5593 815.5011 Red. masses -- 5.8695 5.3670 1.0854 Frc consts -- 1.0568 1.3178 0.4253 IR Inten -- 6.1639 107.8255 1.1370 Atom AN X Y Z X Y Z X Y Z 1 28 0.04 0.11 0.06 0.01 0.04 0.04 0.02 0.00 0.00 2 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.38 -0.38 -0.02 0.30 -0.37 -0.22 -0.01 0.03 -0.01 6 1 -0.33 -0.57 -0.08 0.23 -0.35 -0.09 0.02 -0.30 0.02 7 6 -0.05 -0.02 -0.04 0.01 0.11 -0.17 -0.06 0.00 0.00 8 1 0.13 0.12 0.34 -0.23 0.20 -0.51 0.10 -0.71 -0.18 9 1 0.07 0.04 -0.28 -0.16 0.15 0.28 0.11 0.58 0.08 10 17 0.12 -0.01 -0.07 -0.11 0.03 0.08 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 958.0100 1040.5026 1098.9637 Red. masses -- 1.1646 1.2272 1.2021 Frc consts -- 0.6297 0.7828 0.8554 IR Inten -- 24.0789 40.1260 1.0296 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.09 0.00 0.00 -0.05 0.00 -0.07 -0.04 0.04 6 1 0.04 0.78 -0.18 0.02 0.13 -0.07 -0.35 0.50 0.39 7 6 -0.06 0.00 0.02 0.01 0.10 0.08 0.08 0.02 -0.05 8 1 0.19 -0.11 0.35 0.04 -0.59 -0.27 -0.17 -0.08 -0.50 9 1 0.14 0.34 -0.19 -0.06 -0.64 -0.35 -0.08 0.12 0.40 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 1234.5647 1310.7294 1515.4070 Red. masses -- 1.7696 1.7751 1.2357 Frc consts -- 1.5891 1.7968 1.6720 IR Inten -- 8.2546 35.0127 19.0022 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.09 -0.01 0.15 -0.05 -0.02 0.23 0.00 0.00 -0.05 6 1 -0.20 -0.14 0.72 0.49 0.02 -0.68 -0.07 0.01 0.05 7 6 -0.11 0.06 -0.15 0.03 0.03 -0.11 0.01 -0.05 0.12 8 1 0.05 0.06 0.07 -0.15 0.10 -0.40 -0.44 0.26 -0.43 9 1 0.03 0.00 -0.59 0.06 0.14 -0.12 0.38 0.27 -0.56 10 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3188.2792 3262.6794 3295.0393 Red. masses -- 1.0554 1.0915 1.1108 Frc consts -- 6.3210 6.8456 7.1056 IR Inten -- 0.0375 1.3883 0.1981 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 -0.01 -0.05 -0.02 0.00 -0.01 6 1 -0.05 -0.01 -0.03 0.84 0.10 0.49 0.17 0.02 0.10 7 6 -0.01 -0.04 0.05 0.02 0.00 0.01 -0.09 0.01 0.00 8 1 0.68 0.25 -0.41 -0.05 -0.02 0.03 0.43 0.17 -0.27 9 1 -0.49 0.15 -0.18 -0.17 0.06 -0.06 0.72 -0.24 0.29 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Molecular mass: 224.83423 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1797.734042351.347922655.37221 X 0.73828 0.65560 0.15853 Y -0.58350 0.73869 -0.33745 Z -0.33833 0.15664 0.92790 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04818 0.03684 0.03262 Rotational constants (GHZ): 1.00390 0.76753 0.67966 Zero-point vibrational energy 130457.2 (Joules/Mol) 31.18002 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.87 115.92 176.75 201.50 238.85 (Kelvin) 272.43 335.88 438.22 460.16 548.72 556.92 735.71 795.38 928.81 1173.32 1378.36 1497.05 1581.16 1776.26 1885.84 2180.33 4587.22 4694.26 4740.82 Zero-point correction= 0.049689 (Hartree/Particle) Thermal correction to Energy= 0.059376 Thermal correction to Enthalpy= 0.060321 Thermal correction to Gibbs Free Energy= 0.012507 Sum of electronic and zero-point Energies= -3410.830577 Sum of electronic and thermal Energies= -3410.820889 Sum of electronic and thermal Enthalpies= -3410.819945 Sum of electronic and thermal Free Energies= -3410.867758 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.259 30.939 100.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.133 Rotational 0.889 2.981 30.796 Vibrational 35.482 24.977 27.703 Vibration 1 0.596 1.975 4.586 Vibration 2 0.600 1.962 3.877 Vibration 3 0.610 1.930 3.055 Vibration 4 0.615 1.913 2.803 Vibration 5 0.624 1.884 2.480 Vibration 6 0.633 1.855 2.234 Vibration 7 0.654 1.790 1.852 Vibration 8 0.695 1.665 1.392 Vibration 9 0.706 1.636 1.311 Vibration 10 0.751 1.510 1.034 Vibration 11 0.756 1.498 1.011 Vibration 12 0.866 1.225 0.630 Vibration 13 0.908 1.134 0.538 Q Log10(Q) Ln(Q) Total Bot 0.176683D-05 -5.752805 -13.246324 Total V=0 0.126555D+18 17.102280 39.379455 Vib (Bot) 0.111177D-19 -19.953985 -45.945747 Vib (Bot) 1 0.367531D+01 0.565294 1.301637 Vib (Bot) 2 0.255583D+01 0.407531 0.938376 Vib (Bot) 3 0.166242D+01 0.220741 0.508276 Vib (Bot) 4 0.145184D+01 0.161919 0.372832 Vib (Bot) 5 0.121553D+01 0.084765 0.195179 Vib (Bot) 6 0.105725D+01 0.024179 0.055674 Vib (Bot) 7 0.842409D+00 -0.074477 -0.171490 Vib (Bot) 8 0.622777D+00 -0.205668 -0.473567 Vib (Bot) 9 0.587827D+00 -0.230750 -0.531323 Vib (Bot) 10 0.473620D+00 -0.324570 -0.747349 Vib (Bot) 11 0.464775D+00 -0.332757 -0.766201 Vib (Bot) 12 0.318165D+00 -0.497348 -1.145186 Vib (Bot) 13 0.283112D+00 -0.548042 -1.261913 Vib (V=0) 0.796344D+03 2.901101 6.680031 Vib (V=0) 1 0.420916D+01 0.624196 1.437264 Vib (V=0) 2 0.310428D+01 0.491960 1.132780 Vib (V=0) 3 0.223599D+01 0.349469 0.804682 Vib (V=0) 4 0.203553D+01 0.308677 0.710754 Vib (V=0) 5 0.181435D+01 0.258720 0.595726 Vib (V=0) 6 0.166952D+01 0.222592 0.512538 Vib (V=0) 7 0.147962D+01 0.170150 0.391784 Vib (V=0) 8 0.129866D+01 0.113494 0.261330 Vib (V=0) 9 0.127171D+01 0.104389 0.240365 Vib (V=0) 10 0.118871D+01 0.075075 0.172866 Vib (V=0) 11 0.118265D+01 0.072858 0.167761 Vib (V=0) 12 0.109265D+01 0.038479 0.088602 Vib (V=0) 13 0.107459D+01 0.031242 0.071938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.132510D+09 8.122249 18.702169 Rotational 0.119931D+07 6.078930 13.997254 Initial opt and freq check IR Spectrum 3 3 3 1 1 1 1 1 2 2 1 5 3 2 0 0 9 8 6 5 5 33 33 21111 9 6 8 1 1 3 9 4 5 1 4 5 1 88 20 3864285 5 3 8 5 1 5 9 1 8 6 6 3 1 71 05 3960316 X X X X X X X X X X X X XX XX XXXXXXX X X X X X X X XX X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000024271 -0.000027662 0.000011389 2 17 0.000003389 -0.000014829 0.000016075 3 17 -0.000026510 -0.000002213 -0.000016167 4 17 0.000004562 0.000029315 0.000005157 5 6 0.000150931 0.000025176 -0.000087042 6 1 -0.000026948 0.000019911 0.000010237 7 6 -0.000129076 -0.000009666 0.000064855 8 1 0.000025237 -0.000024110 -0.000012235 9 1 0.000064453 0.000006225 -0.000008691 10 17 -0.000041767 -0.000002147 0.000016421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150931 RMS 0.000046434 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.223718D+00 2 0.135344D-01 0.280587D+00 3 0.133515D-01 0.119814D-01 0.136086D+00 4 -0.131660D-01 -0.237291D-02 0.932613D-03 0.132820D-01 5 -0.833651D-03 -0.503186D-01 0.304206D-01 0.202553D-02 0.599220D-01 6 0.189716D-02 0.258744D-01 -0.286020D-01 -0.581413D-03 -0.397511D-01 7 -0.780126D-01 -0.126661D-01 -0.227473D-01 -0.143524D-03 0.307737D-02 8 -0.646076D-02 -0.168823D-01 -0.154627D-02 0.529374D-02 0.107482D-02 9 -0.260638D-01 -0.376370D-02 -0.247320D-01 -0.458701D-02 0.276054D-02 10 -0.846331D-01 0.953477D-02 0.134904D-01 -0.111103D-02 -0.390483D-02 11 -0.976841D-03 -0.159633D-01 0.164099D-02 -0.557113D-02 -0.469077D-03 12 0.136143D-01 -0.944534D-03 -0.181571D-01 0.424813D-02 0.265577D-02 13 -0.136887D-01 -0.132971D-01 -0.118676D-01 -0.939518D-04 -0.101595D-02 14 -0.341390D-02 -0.799222D-01 -0.401645D-01 -0.654090D-05 -0.387252D-02 15 -0.269731D-02 -0.788235D-01 -0.345833D-01 0.413970D-03 0.304498D-02 16 -0.118907D-02 0.134215D-02 -0.250290D-03 0.113657D-03 -0.486337D-04 17 -0.115923D-01 -0.966584D-02 -0.123927D-01 0.327168D-04 0.936321D-03 18 -0.323091D-02 -0.332923D-02 -0.175598D-02 -0.118542D-03 -0.222796D-03 19 -0.212456D-01 0.324208D-02 -0.167512D-02 0.641141D-03 0.235507D-04 20 -0.243852D-03 -0.777647D-01 -0.206711D-02 0.135735D-03 -0.508262D-02 21 -0.503284D-02 0.552285D-01 -0.256133D-01 0.242806D-03 0.200335D-02 22 -0.277222D-02 0.321363D-02 0.902699D-03 0.519661D-04 -0.217125D-03 23 -0.118154D-01 -0.144158D-01 0.105883D-01 0.565760D-03 -0.106539D-02 24 -0.541425D-03 -0.195752D-02 0.289883D-02 0.213399D-04 -0.347278D-03 25 -0.210225D-02 -0.362037D-02 0.288628D-03 -0.226838D-04 0.512380D-04 26 0.145002D-01 -0.118053D-01 0.942536D-02 -0.760731D-03 -0.397875D-03 27 0.238574D-02 -0.158560D-02 0.257251D-02 -0.214677D-03 -0.198678D-03 28 -0.690848D-02 0.108945D-02 0.757445D-02 0.448405D-03 0.842503D-03 29 0.730209D-02 -0.384933D-02 -0.788604D-02 0.657831D-03 -0.727088D-03 30 0.631754D-02 -0.268027D-02 -0.811314D-02 -0.357217D-03 -0.365382D-03 6 7 8 9 10 6 0.319450D-01 7 -0.388401D-02 0.889165D-01 8 0.337784D-02 0.162768D-01 0.227024D-01 9 -0.227231D-02 0.326958D-01 0.237147D-02 0.225877D-01 10 0.332953D-02 -0.705988D-02 -0.120650D-02 -0.255280D-02 0.100956D+00 11 0.213362D-02 -0.420219D-03 0.770001D-03 0.655980D-03 -0.110289D-01 12 -0.266382D-03 -0.141195D-02 0.417453D-03 0.390208D-02 -0.176577D-01 13 0.106231D-02 -0.125870D-03 -0.171101D-03 0.221851D-02 0.912029D-03 14 0.184137D-02 -0.208880D-02 0.143080D-02 -0.498806D-03 0.284782D-03 15 -0.556382D-02 -0.928875D-03 -0.655522D-03 0.896564D-03 0.291450D-02 16 -0.208026D-04 0.314831D-04 0.139822D-03 0.348784D-04 -0.975187D-03 17 -0.822650D-04 0.617718D-03 0.165600D-03 0.318973D-03 0.252977D-02 18 0.346960D-04 -0.282047D-03 0.199472D-03 0.200019D-03 0.109240D-02 19 -0.394018D-03 -0.456343D-02 -0.872857D-02 -0.808893D-03 -0.687456D-02 20 0.735759D-02 -0.266637D-02 -0.764344D-02 0.124155D-02 0.257422D-02 21 0.285807D-02 -0.177406D-02 -0.205682D-02 0.284447D-02 -0.115287D-02 22 0.191738D-03 0.515093D-04 -0.927820D-03 -0.179280D-03 -0.142726D-02 23 -0.149901D-03 -0.403118D-04 0.438109D-04 -0.324580D-03 0.103445D-02 24 -0.343863D-05 0.173023D-03 -0.149211D-03 -0.327748D-03 0.330985D-03 25 -0.176235D-03 -0.121607D-02 -0.322417D-02 0.458110D-03 -0.138001D-03 26 -0.192810D-03 -0.129235D-02 -0.551204D-03 -0.996609D-03 0.505582D-03 27 0.296809D-04 -0.319707D-03 -0.849998D-03 -0.767503D-03 0.166947D-03 28 -0.142426D-02 0.212188D-02 -0.991497D-03 -0.121551D-02 0.350647D-03 29 -0.408743D-03 -0.797748D-03 -0.111055D-02 -0.176482D-02 -0.323327D-03 30 0.184049D-02 -0.152088D-02 -0.110842D-02 -0.233126D-02 0.385876D-04 11 12 13 14 15 11 0.209431D-01 12 -0.112764D-02 0.135105D-01 13 0.256954D-02 0.178764D-02 0.456000D+00 14 0.245491D-03 -0.156938D-02 0.232690D-01 0.171552D+00 15 -0.385452D-02 -0.150312D-02 0.147868D+00 0.146130D-01 0.557974D+00 16 0.163815D-02 0.178162D-02 -0.277373D+00 -0.313399D-01 -0.142900D+00 17 -0.115856D-02 -0.737376D-03 -0.417971D-01 -0.339020D-01 -0.165931D-01 18 0.191280D-03 0.969595D-04 -0.137782D+00 -0.139781D-01 -0.122712D+00 19 0.968839D-02 -0.154697D-02 -0.843088D-01 0.686734D-02 -0.329300D-01 20 -0.433791D-02 0.270137D-02 0.129657D-01 -0.431894D-01 0.963164D-01 21 0.229277D-02 0.219310D-02 -0.358626D-01 0.254312D-01 -0.309187D+00 22 0.283197D-02 -0.923964D-03 0.385343D-02 0.865145D-03 -0.351221D-02 23 0.569083D-03 -0.117458D-02 0.117421D-02 0.559484D-02 -0.201126D-02 24 -0.135447D-02 0.655340D-04 0.258866D-01 0.918054D-02 -0.176973D-01 25 0.106649D-02 -0.448468D-03 -0.312312D-03 -0.297985D-03 0.184308D-02 26 -0.435499D-03 -0.667662D-04 -0.252807D-02 0.168175D-02 -0.359486D-02 27 -0.900060D-03 0.116539D-03 -0.313068D-01 0.829701D-02 -0.141807D-01 28 0.202576D-03 0.557332D-03 -0.848631D-01 0.586081D-02 0.299291D-01 29 -0.163336D-03 -0.154317D-03 0.188309D-01 -0.196187D-01 -0.844169D-02 30 0.322062D-03 0.419604D-04 0.379963D-01 -0.315241D-02 -0.534427D-01 16 17 18 19 20 16 0.290630D+00 17 0.290033D-01 0.364448D-01 18 0.137696D+00 0.189548D-01 0.135501D+00 19 0.370223D-02 0.127429D-01 -0.232820D-01 0.657292D+00 20 -0.106280D-02 0.363945D-02 0.292048D-03 -0.252097D-01 0.251196D+00 21 0.246679D-02 0.999572D-02 -0.599230D-02 0.766333D-02 -0.192197D+00 22 0.609269D-03 0.218880D-03 -0.696046D-04 -0.247069D+00 -0.737814D-01 23 0.280502D-03 -0.224385D-02 0.326950D-03 -0.790470D-01 -0.594567D-01 24 -0.167924D-03 -0.185676D-02 0.400444D-03 0.110746D+00 0.529852D-01 25 0.597811D-03 0.720828D-03 0.844742D-03 -0.292068D+00 0.837629D-01 26 -0.260915D-03 0.337217D-02 -0.125882D-02 0.865641D-01 -0.603445D-01 27 0.678214D-03 0.346240D-02 -0.366679D-02 -0.831979D-01 0.385578D-01 28 -0.161469D-01 0.752337D-02 0.251324D-01 -0.550670D-02 0.352565D-02 29 0.308354D-03 0.241187D-02 -0.117557D-02 -0.614306D-02 0.298390D-02 30 0.681894D-03 -0.106965D-02 -0.210606D-02 0.254254D-01 -0.518760D-02 21 22 23 24 25 21 0.552473D+00 22 0.118317D+00 0.259877D+00 23 0.559836D-01 0.777268D-01 0.633617D-01 24 -0.117529D+00 -0.126990D+00 -0.554651D-01 0.127627D+00 25 -0.926333D-01 -0.145028D-01 0.806611D-02 -0.970191D-02 0.308939D+00 26 0.397416D-01 -0.945305D-02 0.569867D-02 -0.325127D-02 -0.860226D-01 27 -0.857011D-01 0.140672D-01 -0.476343D-02 0.766523D-02 0.988345D-01 28 0.776538D-02 0.132806D-02 0.205488D-02 0.242738D-03 0.824760D-03 29 0.357733D-02 -0.477076D-03 0.191362D-02 0.221588D-02 -0.502400D-03 30 -0.163466D-01 -0.180433D-02 -0.300997D-02 -0.309958D-02 0.690869D-03 26 27 28 29 30 26 0.641910D-01 27 -0.408237D-01 0.923346D-01 28 -0.125216D-02 -0.109355D-02 0.108351D+00 29 -0.140925D-02 -0.119579D-02 -0.188556D-01 0.195688D-01 30 0.101788D-02 0.159753D-02 -0.674681D-01 0.152338D-01 0.819594D-01 Leave Link 716 at Sat Feb 6 19:43:37 2010, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065125 RMS 0.000023449 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00541 0.01807 0.01953 0.02509 0.02639 Eigenvalues --- 0.02924 0.03766 0.05138 0.05841 0.06175 Eigenvalues --- 0.08009 0.08910 0.09267 0.10763 0.11657 Eigenvalues --- 0.12715 0.14573 0.15379 0.15991 0.19044 Eigenvalues --- 0.36465 0.37192 0.37560 0.378881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 51.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069642 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37333 0.00002 0.00000 0.00008 0.00008 4.37341 R2 4.25757 0.00003 0.00000 0.00036 0.00036 4.25793 R3 4.26533 0.00000 0.00000 0.00015 0.00015 4.26548 R4 3.53431 0.00002 0.00000 0.00019 0.00019 3.53450 R5 3.64627 -0.00001 0.00000 0.00013 0.00013 3.64640 R6 2.03931 -0.00002 0.00000 -0.00009 -0.00009 2.03922 R7 2.66744 -0.00005 0.00000 -0.00023 -0.00023 2.66721 R8 3.50289 0.00004 0.00000 0.00051 0.00051 3.50340 R9 2.04664 0.00002 0.00000 0.00008 0.00008 2.04671 R10 2.04026 -0.00005 0.00000 -0.00017 -0.00017 2.04009 A1 1.67436 0.00001 0.00000 0.00005 0.00005 1.67441 A2 1.67589 0.00003 0.00000 -0.00001 -0.00001 1.67588 A3 1.98554 0.00002 0.00000 0.00094 0.00094 1.98647 A4 2.73826 0.00000 0.00000 0.00080 0.00080 2.73906 A5 1.92830 0.00001 0.00000 0.00037 0.00037 1.92867 A6 1.58021 -0.00001 0.00000 -0.00020 -0.00020 1.58001 A7 1.64316 -0.00007 0.00000 -0.00093 -0.00093 1.64223 A8 1.58963 -0.00004 0.00000 -0.00036 -0.00036 1.58927 A9 1.95451 0.00002 0.00000 0.00073 0.00073 1.95524 A10 2.01826 -0.00002 0.00000 -0.00075 -0.00075 2.01751 A11 2.15306 0.00003 0.00000 0.00051 0.00051 2.15357 A12 1.91521 0.00000 0.00000 -0.00015 -0.00015 1.91505 A13 2.08680 -0.00002 0.00000 -0.00034 -0.00034 2.08647 A14 1.95887 -0.00002 0.00000 -0.00062 -0.00062 1.95825 A15 1.97243 0.00001 0.00000 0.00040 0.00040 1.97284 A16 2.04573 -0.00004 0.00000 -0.00025 -0.00025 2.04548 A17 2.08127 0.00004 0.00000 0.00049 0.00049 2.08176 A18 2.05332 0.00000 0.00000 -0.00010 -0.00010 2.05322 D1 1.16193 -0.00001 0.00000 -0.00030 -0.00030 1.16163 D2 -1.04944 -0.00001 0.00000 -0.00009 -0.00009 -1.04953 D3 3.02178 0.00002 0.00000 0.00046 0.00046 3.02224 D4 0.81042 0.00002 0.00000 0.00066 0.00066 0.81108 D5 -0.55623 -0.00001 0.00000 0.00001 0.00001 -0.55622 D6 -2.76759 -0.00001 0.00000 0.00021 0.00021 -2.76738 D7 2.16914 0.00000 0.00000 0.00062 0.00062 2.16976 D8 -1.74194 -0.00001 0.00000 0.00023 0.00023 -1.74171 D9 -2.25375 0.00000 0.00000 0.00082 0.00082 -2.25293 D10 0.11835 -0.00001 0.00000 0.00043 0.00043 0.11878 D11 0.28162 0.00002 0.00000 0.00090 0.00090 0.28252 D12 2.65372 0.00001 0.00000 0.00052 0.00052 2.65424 D13 0.00528 0.00001 0.00000 0.00142 0.00142 0.00670 D14 -2.65404 0.00002 0.00000 0.00116 0.00116 -2.65288 D15 2.57017 0.00002 0.00000 0.00141 0.00141 2.57158 D16 -0.08915 0.00002 0.00000 0.00115 0.00115 -0.08801 Item Value Threshold Converged? 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Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 2 minutes 14.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:43:37 2010.