Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-5.659686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3056 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2281 -DE/DX = 0.0 ! ! R3 R(1,4) 2.253 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9025 -DE/DX = 0.0 ! ! R5 R(1,6) 1.8508 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4262 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8378 -DE/DX = 0.0 ! ! R8 R(5,10) 1.0788 -DE/DX = 0.0 ! ! R9 R(6,7) 1.85 -DE/DX = 0.0 ! ! R10 R(6,8) 1.8218 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.7825 -DE/DX = 0.0 ! ! A2 A(2,1,4) 95.8346 -DE/DX = 0.0 ! ! A3 A(2,1,5) 151.2747 -DE/DX = 0.0 ! ! A4 A(2,1,6) 107.1728 -DE/DX = 0.0 ! ! A5 A(3,1,5) 98.231 -DE/DX = 0.0 ! ! A6 A(3,1,6) 106.4826 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.125 -DE/DX = 0.0 ! ! A8 A(4,1,6) 107.8298 -DE/DX = 0.0 ! ! A9 A(1,5,9) 125.7157 -DE/DX = 0.0 ! ! A10 A(1,5,10) 111.985 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.9268 -DE/DX = 0.0 ! ! A12 A(6,5,10) 117.7905 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.1564 -DE/DX = 0.0 ! ! A14 A(1,6,7) 114.6125 -DE/DX = 0.0 ! ! A15 A(1,6,8) 117.9093 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.3084 -DE/DX = 0.0 ! ! A17 A(5,6,8) 121.9855 -DE/DX = 0.0 ! ! A18 A(7,6,8) 110.1259 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) 124.9931 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -98.4443 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 6.5844 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 143.147 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -132.5624 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) 4.0002 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -61.7855 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 70.3535 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -163.405 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -31.2659 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) 40.405 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 172.544 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 133.5968 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -7.5731 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) -4.8348 -DE/DX = 0.0 ! ! D16 D(10,5,6,8) -146.0047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 2 0.233 Angstoms. Leave Link 103 at Sat Feb 6 19:50:56 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 -1.055844 0.344156 0.199586 2 17 0 -0.897773 -1.340472 -1.366582 3 17 0 -3.156301 -0.099893 0.795699 4 17 0 1.022879 0.082495 1.027999 5 6 0 -1.019869 2.184764 0.679401 6 6 0 -1.099967 1.947085 -0.724585 7 17 0 0.411479 2.297334 -1.732303 8 17 0 -2.598042 2.336519 -1.685334 9 17 0 -2.354004 3.089694 1.561783 10 1 0 -0.064611 2.477449 1.086281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305610 0.000000 3 Cl 2.228105 3.363844 0.000000 4 Cl 2.252959 3.383454 4.189603 0.000000 5 C 1.902460 4.077774 3.130100 2.951928 0.000000 6 C 1.850789 3.355752 3.275652 3.324864 1.426213 7 Cl 3.114504 3.883494 4.986637 3.591461 2.806732 8 Cl 3.146555 4.063592 3.521829 5.055084 2.847039 9 Cl 3.328480 5.506569 3.376985 4.553187 1.837773 10 H 2.513903 4.613807 4.035551 2.630938 1.078765 6 7 8 9 10 6 C 0.000000 7 Cl 1.850037 0.000000 8 Cl 1.821792 3.010142 0.000000 9 Cl 2.847041 4.373412 3.342244 0.000000 10 H 2.152320 2.864178 3.757657 2.417078 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5809950 0.4828999 0.4378998 Leave Link 202 at Sat Feb 6 19:50:56 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 -- -298.03369-100.73719-100.73441-100.72005-100.65644 Alpha occ. eigenvalues -- -100.65331-100.62449 -35.67337 -31.02964 -31.02594 Alpha occ. eigenvalues -- -31.01162 -10.17930 -10.11072 -9.30443 -9.30126 Alpha occ. eigenvalues -- -9.28768 -9.22231 -9.21940 -9.18962 -7.07841 Alpha occ. eigenvalues -- -7.07508 -7.06548 -7.06516 -7.06237 -7.06214 Alpha occ. eigenvalues -- -7.06147 -7.04923 -7.04886 -6.99218 -6.98972 Alpha occ. eigenvalues -- -6.98572 -6.98447 -6.98268 -6.98119 -6.95900 Alpha occ. eigenvalues -- -6.95347 -6.95218 -4.01250 -2.58749 -2.58409 Alpha occ. eigenvalues -- -2.55445 -0.82117 -0.74908 -0.72896 -0.66234 Alpha occ. eigenvalues -- -0.64500 -0.64212 -0.60989 -0.47971 -0.40300 Alpha occ. eigenvalues -- -0.38124 -0.33816 -0.30856 -0.27029 -0.25540 Alpha occ. eigenvalues -- -0.24812 -0.23743 -0.23258 -0.22849 -0.21892 Alpha occ. eigenvalues -- -0.21488 -0.21047 -0.20523 -0.19887 -0.18470 Alpha occ. eigenvalues -- -0.17698 -0.17089 -0.15494 -0.14854 -0.13695 Alpha occ. eigenvalues -- -0.13139 -0.12406 Alpha virt. eigenvalues -- -0.03859 0.02696 0.06908 0.09360 0.15809 Alpha virt. eigenvalues -- 0.17423 0.19847 0.20514 0.21362 0.27126 Alpha virt. eigenvalues -- 0.31963 0.34677 0.37603 0.38448 0.42664 Alpha virt. eigenvalues -- 0.59597 0.59939 0.62863 0.63907 0.65197 Alpha virt. eigenvalues -- 0.66625 0.67431 0.68830 0.70420 0.71989 Alpha virt. eigenvalues -- 0.72840 0.75043 0.78477 0.79451 0.82125 Alpha virt. eigenvalues -- 0.83143 0.84652 0.86259 0.88764 0.90916 Alpha virt. eigenvalues -- 0.92307 0.93344 0.94476 0.96310 0.98606 Alpha virt. eigenvalues -- 1.00118 1.03432 1.06491 1.09748 1.15500 Alpha virt. eigenvalues -- 1.33110 1.83858 1.92472 1.98486 3.16070 Alpha virt. eigenvalues -- 3.20763 3.21307 3.32712 3.35101 23.57696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.152729 0.254250 0.172100 0.162524 -0.095617 -0.170849 2 Cl 0.254250 17.237612 -0.034582 -0.031350 -0.000993 -0.013921 3 Cl 0.172100 -0.034582 17.249293 -0.003779 -0.014721 -0.014143 4 Cl 0.162524 -0.031350 -0.003779 17.281394 -0.020816 -0.015119 5 C -0.095617 -0.000993 -0.014721 -0.020816 6.510037 -0.195488 6 C -0.170849 -0.013921 -0.014143 -0.015119 -0.195488 6.884055 7 Cl -0.069023 -0.002496 0.000062 -0.000455 -0.050333 0.124847 8 Cl -0.068644 -0.001219 -0.001212 -0.000088 -0.046406 0.147845 9 Cl -0.062392 -0.000014 -0.007483 0.001784 0.157359 -0.049099 10 H -0.022233 -0.000040 0.000769 -0.000253 0.315821 -0.029576 7 8 9 10 1 Ni -0.069023 -0.068644 -0.062392 -0.022233 2 Cl -0.002496 -0.001219 -0.000014 -0.000040 3 Cl 0.000062 -0.001212 -0.007483 0.000769 4 Cl -0.000455 -0.000088 0.001784 -0.000253 5 C -0.050333 -0.046406 0.157359 0.315821 6 C 0.124847 0.147845 -0.049099 -0.029576 7 Cl 16.957637 -0.068863 0.001894 0.005051 8 Cl -0.068863 16.885137 0.007503 0.001407 9 Cl 0.001894 0.007503 16.948787 -0.041487 10 H 0.005051 0.001407 -0.041487 0.452276 Mulliken atomic charges: 1 1 Ni 0.747155 2 Cl -0.407247 3 Cl -0.346306 4 Cl -0.373842 5 C -0.558843 6 C -0.668551 7 Cl 0.101679 8 Cl 0.144540 9 Cl 0.043149 10 H 0.318265 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.747155 2 Cl -0.407247 3 Cl -0.346306 4 Cl -0.373842 5 C -0.240577 6 C -0.668551 7 Cl 0.101679 8 Cl 0.144540 9 Cl 0.043149 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 4212.6709 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8188 Y= 0.9959 Z= 0.6970 Tot= 5.9445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.7860 YY= -118.1164 ZZ= -116.7152 XY= 2.4122 XZ= 1.0122 YZ= -3.5608 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5802 YY= 4.0895 ZZ= 5.4907 XY= 2.4122 XZ= 1.0122 YZ= -3.5608 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 447.7491 YYY= -351.7679 ZZZ= 46.0321 XYY= 149.3928 XXY= -119.1007 XXZ= -2.8435 XZZ= 137.5561 YZZ= -114.5444 YYZ= 19.9859 XYZ= 8.9002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2400.6499 YYYY= -2257.3380 ZZZZ= -1110.4619 XXXY= 515.7282 XXXZ= 63.5174 YYYX= 549.8665 YYYZ= 24.2797 ZZZX= 15.8503 ZZZY= 25.0087 XXYY= -766.5158 XXZZ= -564.3768 YYZZ= -568.6721 XXYZ= -9.5870 YYXZ= 14.8272 ZZXY= 174.3896 N-N= 1.538170654427D+03 E-N=-1.338789939649D+04 KE= 4.310091212073D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:50:56 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-CX1-50-4-2\FOpt\RB3LYP\3-21G\C2H1Cl6Ni1(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,-1.0558440709,0.344155835,0.199585781 6\Cl,-0.897773405,-1.3404718732,-1.3665822862\Cl,-3.1563011012,-0.0998 926451,0.7956989684\Cl,1.0228789587,0.0824946225,1.0279993395\C,-1.019 8689513,2.1847640446,0.6794010778\C,-1.0999665294,1.9470853235,-0.7245 850671\Cl,0.4114790837,2.2973338052,-1.7323029347\Cl,-2.5980417839,2.3 365189961,-1.6853342662\Cl,-2.3540036122,3.0896939237,1.5617830993\H,- 0.0646108586,2.4774488777,1.0862806576\\Version=EM64L-GDVRevH.01\HF=-4 325.6542556\RMSD=6.394e-09\RMSF=2.822e-05\Dipole=0.0286797,2.3095636,0 .0446089\Quadrupole=-7.1226096,3.0404235,4.082186,1.7934201,0.7525546, -2.6473963\PG=C01 [X(C2H1Cl6Ni1)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Leave Link 9999 at Sat Feb 6 19:50:56 2010, MaxMem= 33554432 cpu: 0.0 Job cpu time: 0 days 0 hours 22 minutes 2.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:50:56 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 19:50:56 2010, MaxMem= 0 cpu: 0.0 (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/8.chk Charge = -1 Multiplicity = 1 Ni,0,-1.0558440709,0.344155835,0.1995857816 Cl,0,-0.897773405,-1.3404718732,-1.3665822862 Cl,0,-3.1563011012,-0.0998926451,0.7956989684 Cl,0,1.0228789587,0.0824946225,1.0279993395 C,0,-1.0198689513,2.1847640446,0.6794010778 C,0,-1.0999665294,1.9470853235,-0.7245850671 Cl,0,0.4114790837,2.2973338052,-1.7323029347 Cl,0,-2.5980417839,2.3365189961,-1.6853342662 Cl,0,-2.3540036122,3.0896939237,1.5617830993 H,0,-0.0646108586,2.4774488777,1.0862806576 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 12 35 35 35 1 AtmWgt= 57.9353471 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 34.9688527 34.9688527 34.9688527 1.0078250 NucSpn= 0 3 3 3 0 0 3 3 3 1 AtZEff= -25.4800000 -14.2400000 -14.2400000 -14.2400000 -3.6000000 -3.6000000 -14.2400000 -14.2400000 -14.2400000 -1.0000000 NQMom= 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 0.0000000 -8.1650000 -8.1650000 -8.1650000 0.0000000 NMagM= 0.0000000 0.8218740 0.8218740 0.8218740 0.0000000 0.0000000 0.8218740 0.8218740 0.8218740 2.7928460 Leave Link 101 at Sat Feb 6 19:50:56 2010, MaxMem= 33554432 cpu: 0.1 (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) 2.3056 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2281 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.253 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9025 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.8508 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4262 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.8378 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.0788 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.85 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.8218 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.7825 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 95.8346 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 151.2747 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 107.1728 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 98.231 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 106.4826 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.125 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 107.8298 calculate D2E/DX2 analytically ! ! A9 A(1,5,9) 125.7157 calculate D2E/DX2 analytically ! ! A10 A(1,5,10) 111.985 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 120.9268 calculate D2E/DX2 analytically ! ! A12 A(6,5,10) 117.7905 calculate D2E/DX2 analytically ! ! A13 A(9,5,10) 109.1564 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 114.6125 calculate D2E/DX2 analytically ! ! A15 A(1,6,8) 117.9093 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 117.3084 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 121.9855 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 110.1259 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,9) 124.9931 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) -98.4443 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,9) 6.5844 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 143.147 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,9) -132.5624 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) 4.0002 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -61.7855 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 70.3535 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -163.405 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -31.2659 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,7) 40.405 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,8) 172.544 calculate D2E/DX2 analytically ! ! D13 D(9,5,6,7) 133.5968 calculate D2E/DX2 analytically ! ! D14 D(9,5,6,8) -7.5731 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,7) -4.8348 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,8) -146.0047 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 19:50:57 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 -1.055844 0.344156 0.199586 2 17 0 -0.897773 -1.340472 -1.366582 3 17 0 -3.156301 -0.099893 0.795699 4 17 0 1.022879 0.082495 1.027999 5 6 0 -1.019869 2.184764 0.679401 6 6 0 -1.099967 1.947085 -0.724585 7 17 0 0.411479 2.297334 -1.732303 8 17 0 -2.598042 2.336519 -1.685334 9 17 0 -2.354004 3.089694 1.561783 10 1 0 -0.064611 2.477449 1.086281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.305610 0.000000 3 Cl 2.228105 3.363844 0.000000 4 Cl 2.252959 3.383454 4.189603 0.000000 5 C 1.902460 4.077774 3.130100 2.951928 0.000000 6 C 1.850789 3.355752 3.275652 3.324864 1.426213 7 Cl 3.114504 3.883494 4.986637 3.591461 2.806732 8 Cl 3.146555 4.063592 3.521829 5.055084 2.847039 9 Cl 3.328480 5.506569 3.376985 4.553187 1.837773 10 H 2.513903 4.613807 4.035551 2.630938 1.078765 6 7 8 9 10 6 C 0.000000 7 Cl 1.850037 0.000000 8 Cl 1.821792 3.010142 0.000000 9 Cl 2.847041 4.373412 3.342244 0.000000 10 H 2.152320 2.864178 3.757657 2.417078 0.000000 Symmetry turned off by external request. Stoichiometry C2HCl6Ni(1-) Framework group C1[X(C2HCl6Ni)] Deg. of freedom 24 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5809950 0.4828999 0.4378998 Leave Link 202 at Sat Feb 6 19:50:57 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. 127 basis functions, 252 primitive gaussians, 127 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1538.1706544275 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 19:50:57 2010, MaxMem= 33554432 cpu: 0.1 (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= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-06 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 625 NPtTot= 82706 NUsed= 87224 NTot= 87256 NSgBfM= 122 122 122 122 123 NAtAll= 10 10. Leave Link 302 at Sat Feb 6 19:50:57 2010, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Feb 6 19:50:57 2010, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/csy07/Mod2/1-Ni-nosymm/8.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 19:50:57 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. 87121 words used for storage of precomputed grid. IEnd= 155198 IEndB= 155198 NGot= 33554432 MDV= 33432131 LenX= 33432131 LenY= 33415561 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: 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= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. E= -4325.65425556919 DIIS: error= 4.01D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4325.65425556919 IErMin= 1 ErrMin= 4.01D-09 ErrMax= 4.01D-09 EMaxC= 1.00D-01 BMatC= 4.64D-15 BMatP= 4.64D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=2.80D-09 MaxDP=5.36D-08 OVMax= 0.00D+00 SCF Done: E(RB3LYP) = -4325.65425557 A.U. after 1 cycles Convg = 0.2798D-08 -V/T = 2.0036 KE= 4.310091211495D+03 PE=-1.338789939591D+04 EE= 3.213983274420D+03 Leave Link 502 at Sat Feb 6 19:51:00 2010, MaxMem= 33554432 cpu: 2.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 127 NOA= 72 NOB= 72 NVA= 55 NVB= 55 **** Warning!!: The largest alpha MO coefficient is 0.11199000D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85464334D-01 Leave Link 801 at Sat Feb 6 19:51:00 2010, MaxMem= 33554432 cpu: 0.0 (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 19:51:00 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 19:51:00 2010, MaxMem= 33554432 cpu: 0.0 (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 19:51:40 2010, MaxMem= 33554432 cpu: 40.1 (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. Solving linear equations simultaneously, MaxMat= 0. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 82 DoRegI=F DoRafI=T ISym2E= 0 JSym2E=0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 1.20D-14 3.03D-09 XBig12= 2.52D+02 7.99D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.20D-14 3.03D-09 XBig12= 1.60D+02 4.19D+00. 30 vectors produced by pass 2 Test12= 1.20D-14 3.03D-09 XBig12= 2.97D+00 2.71D-01. 30 vectors produced by pass 3 Test12= 1.20D-14 3.03D-09 XBig12= 2.90D-02 2.48D-02. 30 vectors produced by pass 4 Test12= 1.20D-14 3.03D-09 XBig12= 1.06D-04 1.80D-03. 30 vectors produced by pass 5 Test12= 1.20D-14 3.03D-09 XBig12= 2.66D-07 1.01D-04. 20 vectors produced by pass 6 Test12= 1.20D-14 3.03D-09 XBig12= 5.17D-10 3.37D-06. 3 vectors produced by pass 7 Test12= 1.20D-14 3.03D-09 XBig12= 8.03D-13 1.46D-07. 3 vectors produced by pass 8 Test12= 1.20D-14 3.03D-09 XBig12= 1.40D-15 6.92D-09. Inverted reduced A of dimension 206 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.91 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 19:52:47 2010, MaxMem= 33554432 cpu: 66.9 (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 -- -298.03369-100.73719-100.73441-100.72005-100.65644 Alpha occ. eigenvalues -- -100.65331-100.62449 -35.67337 -31.02964 -31.02594 Alpha occ. eigenvalues -- -31.01162 -10.17930 -10.11072 -9.30443 -9.30126 Alpha occ. eigenvalues -- -9.28768 -9.22231 -9.21940 -9.18962 -7.07841 Alpha occ. eigenvalues -- -7.07508 -7.06548 -7.06516 -7.06237 -7.06214 Alpha occ. eigenvalues -- -7.06147 -7.04923 -7.04886 -6.99218 -6.98972 Alpha occ. eigenvalues -- -6.98572 -6.98447 -6.98268 -6.98119 -6.95900 Alpha occ. eigenvalues -- -6.95347 -6.95218 -4.01250 -2.58749 -2.58409 Alpha occ. eigenvalues -- -2.55445 -0.82117 -0.74908 -0.72896 -0.66234 Alpha occ. eigenvalues -- -0.64500 -0.64212 -0.60989 -0.47971 -0.40300 Alpha occ. eigenvalues -- -0.38124 -0.33816 -0.30856 -0.27029 -0.25540 Alpha occ. eigenvalues -- -0.24812 -0.23743 -0.23258 -0.22849 -0.21892 Alpha occ. eigenvalues -- -0.21488 -0.21047 -0.20523 -0.19887 -0.18470 Alpha occ. eigenvalues -- -0.17698 -0.17089 -0.15494 -0.14854 -0.13695 Alpha occ. eigenvalues -- -0.13139 -0.12406 Alpha virt. eigenvalues -- -0.03859 0.02696 0.06908 0.09360 0.15809 Alpha virt. eigenvalues -- 0.17423 0.19847 0.20514 0.21362 0.27126 Alpha virt. eigenvalues -- 0.31963 0.34677 0.37603 0.38448 0.42664 Alpha virt. eigenvalues -- 0.59597 0.59939 0.62863 0.63907 0.65197 Alpha virt. eigenvalues -- 0.66625 0.67431 0.68830 0.70420 0.71989 Alpha virt. eigenvalues -- 0.72840 0.75043 0.78477 0.79451 0.82125 Alpha virt. eigenvalues -- 0.83143 0.84652 0.86259 0.88764 0.90916 Alpha virt. eigenvalues -- 0.92307 0.93344 0.94476 0.96310 0.98606 Alpha virt. eigenvalues -- 1.00118 1.03432 1.06491 1.09748 1.15500 Alpha virt. eigenvalues -- 1.33110 1.83858 1.92472 1.98486 3.16070 Alpha virt. eigenvalues -- 3.20763 3.21307 3.32712 3.35101 23.57696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.152729 0.254250 0.172100 0.162524 -0.095617 -0.170850 2 Cl 0.254250 17.237612 -0.034582 -0.031350 -0.000993 -0.013921 3 Cl 0.172100 -0.034582 17.249293 -0.003779 -0.014721 -0.014143 4 Cl 0.162524 -0.031350 -0.003779 17.281394 -0.020816 -0.015119 5 C -0.095617 -0.000993 -0.014721 -0.020816 6.510037 -0.195488 6 C -0.170850 -0.013921 -0.014143 -0.015119 -0.195488 6.884055 7 Cl -0.069023 -0.002496 0.000062 -0.000455 -0.050333 0.124847 8 Cl -0.068644 -0.001219 -0.001212 -0.000088 -0.046406 0.147845 9 Cl -0.062392 -0.000014 -0.007483 0.001784 0.157359 -0.049099 10 H -0.022233 -0.000040 0.000769 -0.000253 0.315821 -0.029576 7 8 9 10 1 Ni -0.069023 -0.068644 -0.062392 -0.022233 2 Cl -0.002496 -0.001219 -0.000014 -0.000040 3 Cl 0.000062 -0.001212 -0.007483 0.000769 4 Cl -0.000455 -0.000088 0.001784 -0.000253 5 C -0.050333 -0.046406 0.157359 0.315821 6 C 0.124847 0.147845 -0.049099 -0.029576 7 Cl 16.957637 -0.068863 0.001894 0.005051 8 Cl -0.068863 16.885137 0.007503 0.001407 9 Cl 0.001894 0.007503 16.948787 -0.041487 10 H 0.005051 0.001407 -0.041487 0.452276 Mulliken atomic charges: 1 1 Ni 0.747155 2 Cl -0.407247 3 Cl -0.346306 4 Cl -0.373842 5 C -0.558842 6 C -0.668551 7 Cl 0.101680 8 Cl 0.144540 9 Cl 0.043149 10 H 0.318265 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.747155 2 Cl -0.407247 3 Cl -0.346306 4 Cl -0.373842 5 C -0.240577 6 C -0.668551 7 Cl 0.101680 8 Cl 0.144540 9 Cl 0.043149 10 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Ni 0.519704 2 Cl -0.566560 3 Cl -0.455053 4 Cl -0.507733 5 C 0.202559 6 C 0.910469 7 Cl -0.427092 8 Cl -0.360581 9 Cl -0.359285 10 H 0.043573 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ni 0.519704 2 Cl -0.566560 3 Cl -0.455053 4 Cl -0.507733 5 C 0.246132 6 C 0.910469 7 Cl -0.427092 8 Cl -0.360581 9 Cl -0.359285 10 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 4212.6709 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8188 Y= 0.9959 Z= 0.6970 Tot= 5.9445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.7860 YY= -118.1164 ZZ= -116.7152 XY= 2.4122 XZ= 1.0122 YZ= -3.5608 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5802 YY= 4.0895 ZZ= 5.4907 XY= 2.4122 XZ= 1.0122 YZ= -3.5608 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 447.7491 YYY= -351.7679 ZZZ= 46.0321 XYY= 149.3928 XXY= -119.1007 XXZ= -2.8435 XZZ= 137.5561 YZZ= -114.5444 YYZ= 19.9859 XYZ= 8.9002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2400.6498 YYYY= -2257.3380 ZZZZ= -1110.4619 XXXY= 515.7282 XXXZ= 63.5174 YYYX= 549.8665 YYYZ= 24.2797 ZZZX= 15.8503 ZZZY= 25.0087 XXYY= -766.5158 XXZZ= -564.3768 YYZZ= -568.6721 XXYZ= -9.5870 YYXZ= 14.8271 ZZXY= 174.3896 N-N= 1.538170654427D+03 E-N=-1.338789939307D+04 KE= 4.310091211495D+03 Exact polarizability: 131.038 -8.454 117.586 -7.034 7.237 108.110 Approx polarizability: 231.866 -12.559 184.377 -10.611 16.993 169.574 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Feb 6 19:52:48 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 19:52:48 2010, MaxMem= 33554432 cpu: 0.3 (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 19:52:48 2010, MaxMem= 33554432 cpu: 0.0 (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 19:53:54 2010, MaxMem= 33554432 cpu: 65.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.28931020D+00 3.91803512D-01 2.74217735D-01 Polarizability= 1.31037736D+02-8.45405230D+00 1.17585539D+02 -7.03383387D+00 7.23661958D+00 1.08110162D+02 Full mass-weighted force constant matrix: Low frequencies --- -9.2725 -5.5786 0.0042 0.0044 0.0046 2.4473 Low frequencies --- 51.0010 73.4538 108.7065 Diagonal vibrational polarizability: 22.6947754 20.6606936 20.8063589 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 -- 50.9926 73.4523 108.7062 Red. masses -- 32.0553 33.2233 34.0663 Frc consts -- 0.0491 0.1056 0.2372 IR Inten -- 0.5736 0.1961 0.0555 Atom AN X Y Z X Y Z X Y Z 1 28 -0.05 -0.01 0.06 -0.03 -0.01 -0.09 -0.05 0.02 0.01 2 17 -0.32 0.21 -0.21 -0.13 -0.51 0.45 0.04 0.06 -0.02 3 17 0.09 -0.13 0.47 -0.06 0.09 -0.10 0.07 -0.32 0.14 4 17 0.06 -0.02 -0.26 0.13 0.16 -0.44 0.05 0.26 -0.10 5 6 -0.08 -0.02 0.06 -0.05 -0.03 0.07 -0.05 0.03 0.02 6 6 0.16 -0.02 0.04 0.06 0.09 0.05 -0.02 0.03 0.02 7 17 0.24 0.15 0.24 0.11 0.24 0.17 0.07 -0.58 -0.05 8 17 0.22 -0.24 -0.15 0.13 0.18 -0.03 0.08 0.58 0.09 9 17 -0.24 0.06 -0.23 -0.13 -0.15 0.06 -0.21 -0.07 -0.10 10 1 -0.15 0.01 0.20 -0.08 -0.08 0.17 -0.09 0.02 0.12 4 5 6 A A A Frequencies -- 122.2528 131.6520 145.9567 Red. masses -- 32.8031 32.9645 33.3618 Frc consts -- 0.2889 0.3366 0.4187 IR Inten -- 0.2199 3.2903 0.4559 Atom AN X Y Z X Y Z X Y Z 1 28 0.18 0.07 0.03 0.08 0.06 -0.15 0.21 -0.02 0.13 2 17 -0.40 0.12 -0.06 -0.14 -0.20 0.09 -0.33 0.01 0.05 3 17 0.11 0.39 -0.11 0.28 -0.14 0.31 0.13 -0.08 -0.40 4 17 0.17 0.18 0.18 -0.18 -0.28 0.40 0.26 -0.21 0.03 5 6 0.01 0.04 -0.05 0.05 0.04 -0.17 0.02 0.02 0.12 6 6 -0.05 -0.02 -0.05 0.02 0.12 -0.17 0.04 -0.03 0.14 7 17 0.01 -0.21 -0.05 -0.02 0.33 -0.20 -0.09 0.04 0.01 8 17 0.02 -0.09 -0.17 -0.01 0.33 -0.08 -0.10 0.04 0.39 9 17 -0.19 -0.51 0.20 -0.08 -0.20 -0.15 -0.23 0.23 -0.40 10 1 -0.03 0.26 -0.12 0.03 0.08 -0.14 -0.05 0.13 0.21 7 8 9 A A A Frequencies -- 146.0189 171.7966 193.9560 Red. masses -- 33.6732 28.8479 27.8531 Frc consts -- 0.4230 0.5016 0.6173 IR Inten -- 0.2815 0.5800 3.8461 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 -0.01 0.03 0.01 0.28 0.12 0.12 -0.02 -0.14 2 17 0.45 0.06 0.01 0.00 0.24 0.33 -0.03 -0.18 -0.11 3 17 -0.02 0.53 0.22 0.05 -0.29 -0.15 0.28 0.04 0.01 4 17 0.06 -0.42 -0.22 -0.01 -0.40 -0.21 0.09 -0.10 0.04 5 6 -0.07 -0.03 0.04 0.01 0.27 -0.03 -0.26 0.06 -0.02 6 6 -0.07 -0.02 0.03 -0.05 0.19 -0.03 -0.39 0.01 0.00 7 17 -0.09 -0.09 0.01 0.00 -0.09 -0.11 -0.09 -0.16 0.44 8 17 -0.07 0.10 0.08 0.03 -0.07 -0.27 -0.22 0.08 -0.31 9 17 -0.32 -0.14 -0.18 -0.07 -0.02 0.23 0.00 0.33 0.17 10 1 -0.12 0.08 0.10 0.02 0.39 -0.12 -0.19 0.09 -0.18 10 11 12 A A A Frequencies -- 218.1802 261.6138 311.6237 Red. masses -- 32.7195 21.2831 33.2531 Frc consts -- 0.9177 0.8582 1.9026 IR Inten -- 4.2166 0.9572 7.1144 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.24 0.32 -0.02 0.03 0.01 0.02 -0.08 0.14 2 17 -0.01 0.10 -0.01 -0.01 0.19 0.17 -0.01 0.11 0.10 3 17 -0.18 -0.04 0.00 -0.09 -0.04 0.00 0.51 0.11 -0.15 4 17 0.30 -0.01 0.03 0.05 0.01 -0.02 -0.58 0.13 -0.22 5 6 -0.07 -0.25 -0.01 0.13 -0.04 -0.28 0.08 -0.16 0.10 6 6 -0.17 -0.26 -0.03 -0.14 -0.08 -0.23 -0.03 -0.17 0.11 7 17 -0.33 0.22 -0.07 0.16 0.01 0.31 -0.26 -0.01 0.12 8 17 0.17 0.30 -0.42 -0.35 0.06 -0.01 0.16 0.01 -0.02 9 17 0.12 0.01 -0.04 0.27 -0.25 -0.28 0.14 -0.10 -0.15 10 1 -0.02 -0.16 -0.19 0.19 0.04 -0.50 0.09 -0.08 0.00 13 14 15 A A A Frequencies -- 331.0030 351.5164 406.4983 Red. masses -- 25.9770 28.8887 33.2310 Frc consts -- 1.6769 2.1031 3.2353 IR Inten -- 38.4090 22.1674 43.3146 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 0.19 0.39 0.01 -0.28 0.12 0.56 -0.08 -0.06 2 17 0.04 -0.40 -0.38 -0.01 0.14 0.10 -0.03 0.05 0.05 3 17 -0.02 -0.02 -0.03 0.17 0.07 -0.06 -0.46 -0.08 0.13 4 17 -0.12 0.00 -0.09 -0.11 0.02 -0.06 -0.35 0.05 -0.12 5 6 0.10 0.24 -0.13 -0.25 -0.14 -0.17 0.04 0.14 -0.05 6 6 -0.01 0.04 -0.10 -0.01 -0.21 -0.23 -0.06 -0.05 0.01 7 17 0.14 0.03 0.00 0.49 0.10 -0.25 -0.04 -0.02 0.04 8 17 -0.14 0.04 -0.03 -0.29 0.09 -0.02 0.01 0.04 -0.01 9 17 0.02 -0.07 -0.02 -0.16 0.16 0.23 -0.05 0.06 0.03 10 1 0.10 0.48 -0.30 -0.28 -0.08 -0.13 0.02 0.46 -0.21 16 17 18 A A A Frequencies -- 510.0173 548.9497 656.5498 Red. masses -- 7.0377 9.2273 9.3894 Frc consts -- 1.0786 1.6383 2.3846 IR Inten -- 12.0234 1.1532 94.7445 Atom AN X Y Z X Y Z X Y Z 1 28 0.03 0.02 0.00 -0.05 -0.18 -0.01 0.02 -0.08 0.05 2 17 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 17 -0.01 0.00 0.01 0.02 0.00 -0.01 0.00 0.01 0.00 4 17 -0.02 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 5 6 0.08 -0.25 0.42 0.37 0.55 0.00 -0.45 0.08 -0.13 6 6 0.11 0.23 0.26 0.08 0.21 0.20 -0.15 0.63 -0.02 7 17 0.05 -0.01 -0.06 -0.02 0.00 0.01 0.01 -0.02 -0.02 8 17 -0.16 0.01 -0.14 -0.06 0.00 -0.06 0.07 -0.03 0.05 9 17 0.03 -0.01 -0.06 -0.03 -0.02 -0.01 0.10 -0.05 -0.05 10 1 0.06 -0.44 0.61 0.39 0.51 -0.01 -0.36 -0.44 0.05 19 20 21 A A A Frequencies -- 696.1335 771.8273 991.1012 Red. masses -- 12.0090 6.8844 1.2056 Frc consts -- 3.4288 2.4163 0.6977 IR Inten -- 155.6676 85.3194 37.1221 Atom AN X Y Z X Y Z X Y Z 1 28 0.01 -0.03 0.03 0.01 0.01 -0.01 -0.01 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.22 -0.28 -0.27 -0.37 0.29 0.02 -0.06 -0.06 0.07 6 6 0.60 0.33 -0.40 0.44 -0.24 0.08 0.06 0.03 0.00 7 17 -0.13 -0.04 0.10 -0.04 0.00 0.01 0.00 0.00 0.00 8 17 -0.06 0.00 -0.01 -0.06 0.03 -0.03 0.00 0.00 0.00 9 17 -0.09 0.06 0.08 0.07 -0.04 -0.01 0.02 0.00 -0.01 10 1 0.06 -0.31 0.14 -0.40 -0.28 0.51 -0.16 0.90 -0.37 22 23 24 A A A Frequencies -- 1247.7493 1326.2736 3267.6948 Red. masses -- 2.4790 1.6363 1.0876 Frc consts -- 2.2740 1.6958 6.8421 IR Inten -- 16.1122 18.2451 8.3371 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 -0.03 -0.08 -0.18 0.05 -0.07 -0.18 0.07 0.02 0.04 6 6 0.08 0.01 0.29 -0.03 0.00 0.13 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 17 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.30 -0.25 -0.85 -0.51 0.38 0.73 -0.87 -0.28 -0.39 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 292.75629 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3106.294063737.298804121.35683 X -0.59298 0.59009 0.54788 Y 0.78929 0.56061 0.25047 Z 0.15935 -0.58096 0.79818 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02788 0.02318 0.02102 Rotational constants (GHZ): 0.58099 0.48290 0.43790 Zero-point vibrational energy 78005.6 (Joules/Mol) 18.64378 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.37 105.68 156.40 175.89 189.42 (Kelvin) 210.00 210.09 247.18 279.06 313.91 376.40 448.36 476.24 505.75 584.86 733.80 789.82 944.63 1001.58 1110.49 1425.97 1795.23 1908.21 4701.48 Zero-point correction= 0.029711 (Hartree/Particle) Thermal correction to Energy= 0.041983 Thermal correction to Enthalpy= 0.042927 Thermal correction to Gibbs Free Energy= -0.011189 Sum of electronic and zero-point Energies= -4325.624545 Sum of electronic and thermal Energies= -4325.612273 Sum of electronic and thermal Enthalpies= -4325.611328 Sum of electronic and thermal Free Energies= -4325.665445 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.345 38.607 113.897 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.920 Rotational 0.889 2.981 32.237 Vibrational 24.567 32.645 38.740 Vibration 1 0.595 1.977 4.779 Vibration 2 0.599 1.967 4.059 Vibration 3 0.606 1.942 3.292 Vibration 4 0.610 1.931 3.064 Vibration 5 0.612 1.922 2.922 Vibration 6 0.617 1.907 2.724 Vibration 7 0.617 1.907 2.723 Vibration 8 0.626 1.877 2.416 Vibration 9 0.635 1.848 2.190 Vibration 10 0.646 1.813 1.974 Vibration 11 0.669 1.743 1.651 Vibration 12 0.700 1.652 1.354 Vibration 13 0.713 1.614 1.255 Vibration 14 0.728 1.572 1.159 Vibration 15 0.771 1.456 0.939 Vibration 16 0.865 1.228 0.634 Vibration 17 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.140148D+06 5.146587 11.850455 Total V=0 0.649469D+19 18.812558 43.317517 Vib (Bot) 0.287479D-09 -9.541394 -21.969872 Vib (Bot) 1 0.405358D+01 0.607839 1.399601 Vib (Bot) 2 0.280650D+01 0.448165 1.031939 Vib (Bot) 3 0.188460D+01 0.275219 0.633716 Vib (Bot) 4 0.167072D+01 0.222903 0.513254 Vib (Bot) 5 0.154787D+01 0.189735 0.436882 Vib (Bot) 6 0.139084D+01 0.143277 0.329908 Vib (Bot) 7 0.139022D+01 0.143085 0.329465 Vib (Bot) 8 0.117236D+01 0.069061 0.159018 Vib (Bot) 9 0.103039D+01 0.013000 0.029935 Vib (Bot) 10 0.907296D+00 -0.042251 -0.097286 Vib (Bot) 11 0.741846D+00 -0.129686 -0.298613 Vib (Bot) 12 0.606226D+00 -0.217365 -0.500502 Vib (Bot) 13 0.564137D+00 -0.248616 -0.572459 Vib (Bot) 14 0.524350D+00 -0.280378 -0.645595 Vib (Bot) 15 0.436372D+00 -0.360143 -0.829260 Vib (Bot) 16 0.319374D+00 -0.495700 -1.141392 Vib (Bot) 17 0.286166D+00 -0.543382 -1.251183 Vib (V=0) 0.133222D+05 4.124577 9.497190 Vib (V=0) 1 0.458430D+01 0.661273 1.522638 Vib (V=0) 2 0.335069D+01 0.525135 1.209168 Vib (V=0) 3 0.244980D+01 0.389131 0.896006 Vib (V=0) 4 0.224393D+01 0.351010 0.808230 Vib (V=0) 5 0.212663D+01 0.327691 0.754536 Vib (V=0) 6 0.197798D+01 0.296223 0.682078 Vib (V=0) 7 0.197740D+01 0.296096 0.681785 Vib (V=0) 8 0.177453D+01 0.249083 0.573536 Vib (V=0) 9 0.164529D+01 0.216243 0.497919 Vib (V=0) 10 0.153595D+01 0.186376 0.429147 Vib (V=0) 11 0.139461D+01 0.144454 0.332618 Vib (V=0) 12 0.128582D+01 0.109180 0.251395 Vib (V=0) 13 0.125382D+01 0.098237 0.226198 Vib (V=0) 14 0.122453D+01 0.087969 0.202557 Vib (V=0) 15 0.116364D+01 0.065819 0.151555 Vib (V=0) 16 0.109330D+01 0.038738 0.089197 Vib (V=0) 17 0.107610D+01 0.031853 0.073343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196886D+09 8.294215 19.098135 Rotational 0.247609D+07 6.393767 14.722192 Initial opt and freq check IR Spectrum 3 1 1 2 3 2 9 7 6 6 5 5 4333221111111 6 2 4 9 7 9 5 4 1 0531619744320 75 8 6 8 1 2 6 7 9 0 6212284266229 31 X X X X X X X X X XXXXXXXXXXXXX XX X X X X X X X XXX X X X X XXX 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 X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000052294 -0.000038595 -0.000017490 2 17 -0.000038671 0.000012233 0.000015931 3 17 -0.000018393 0.000000819 0.000033818 4 17 -0.000007875 -0.000004628 -0.000013576 5 6 -0.000058750 0.000042357 -0.000005360 6 6 -0.000037940 0.000012174 -0.000037899 7 17 -0.000006466 -0.000006064 0.000008956 8 17 0.000037755 0.000001972 0.000024957 9 17 0.000049264 0.000015620 0.000008799 10 1 0.000028782 -0.000035887 -0.000018136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058750 RMS 0.000028215 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.233895D+00 2 0.825217D-02 0.289132D+00 3 -0.498743D-03 -0.876320D-02 0.148919D+00 4 -0.134659D-01 0.309821D-02 0.368113D-02 0.141763D-01 5 0.321097D-02 -0.452083D-01 -0.315027D-01 -0.332892D-02 0.526551D-01 6 0.424319D-02 -0.296271D-01 -0.380825D-01 -0.419180D-02 0.424170D-01 7 -0.925295D-01 -0.174144D-01 0.191203D-01 -0.159819D-02 0.217717D-02 8 -0.141922D-01 -0.163082D-01 0.308994D-02 0.472688D-02 0.927060D-03 9 0.243648D-01 0.334076D-02 -0.197450D-01 0.530009D-02 -0.226780D-02 10 -0.799017D-01 0.120054D-01 -0.204986D-01 0.306386D-04 -0.258273D-02 11 0.659496D-02 -0.157130D-01 0.150246D-02 -0.457597D-02 0.749243D-03 12 -0.269198D-01 0.246886D-02 -0.229843D-01 -0.472672D-02 -0.289982D-02 13 -0.232453D-01 -0.117180D-01 -0.625852D-03 0.144363D-02 -0.593591D-03 14 -0.349734D-02 -0.910230D-01 -0.395040D-02 -0.138471D-04 -0.186907D-02 15 -0.495844D-03 -0.496616D-01 -0.257426D-01 -0.139083D-03 -0.367940D-02 16 -0.344555D-02 0.120675D-02 -0.467612D-02 -0.144945D-02 -0.112194D-03 17 0.196758D-02 -0.930081D-01 0.413851D-01 0.111605D-03 -0.303687D-02 18 -0.374363D-02 0.759043D-01 -0.307409D-01 0.436050D-03 -0.164991D-02 19 -0.723971D-02 -0.109752D-02 0.893369D-02 0.702083D-03 -0.728528D-03 20 -0.748110D-02 -0.466989D-02 0.856840D-02 -0.108459D-02 -0.123151D-02 21 0.548349D-02 0.307071D-02 -0.729555D-02 -0.609591D-03 -0.129245D-03 22 -0.718124D-02 0.190907D-02 -0.748398D-02 0.319923D-03 0.501404D-03 23 0.836293D-02 -0.443817D-02 0.858801D-02 0.533978D-03 -0.882515D-04 24 -0.628035D-02 0.458721D-02 -0.630824D-02 0.347261D-03 -0.267475D-03 25 -0.482125D-02 0.328030D-03 0.316190D-02 -0.142788D-03 0.150297D-02 26 0.116586D-01 -0.579760D-02 -0.917082D-02 -0.229653D-03 -0.193691D-02 27 0.174660D-02 -0.244003D-02 -0.176302D-02 0.900495D-04 -0.564129D-03 28 -0.206521D-02 0.343020D-02 -0.111378D-02 -0.162901D-04 -0.465477D-04 29 -0.148765D-01 -0.129657D-01 -0.974678D-02 0.762308D-03 -0.960483D-03 30 0.210026D-02 0.112010D-02 0.374339D-02 -0.187389D-03 0.543504D-03 6 7 8 9 10 6 0.450200D-01 7 0.433607D-02 0.101083D+00 8 -0.250441D-02 0.185500D-01 0.224044D-01 9 -0.226199D-02 -0.255375D-01 -0.181021D-02 0.189134D-01 10 -0.406114D-02 -0.777943D-02 -0.104300D-02 -0.130453D-02 0.919589D-01 11 -0.320865D-02 -0.359531D-03 0.145954D-02 -0.100137D-02 -0.160465D-01 12 -0.327850D-02 -0.377947D-03 -0.134920D-02 0.396292D-02 0.301996D-01 13 -0.170602D-02 -0.420041D-02 -0.468221D-02 0.573932D-04 -0.540420D-02 14 -0.568242D-02 -0.838328D-03 -0.253121D-02 -0.141070D-02 0.364381D-02 15 0.271378D-02 0.181666D-02 -0.164312D-02 -0.435929D-03 -0.232324D-02 16 0.530352D-03 0.331098D-03 0.148861D-02 -0.200820D-02 0.308981D-03 17 -0.180581D-02 -0.519579D-03 0.148611D-02 0.823957D-03 0.886531D-03 18 -0.659591D-02 -0.854154D-03 0.170766D-02 0.145998D-02 -0.184076D-03 19 -0.130491D-02 0.324450D-03 0.655198D-03 -0.448408D-04 0.210130D-02 20 0.762024D-03 0.106039D-03 -0.843179D-04 -0.401395D-03 0.960294D-03 21 0.175035D-02 0.415189D-03 -0.614876D-03 0.320101D-04 -0.138101D-02 22 0.963274D-03 0.243993D-02 -0.153544D-02 0.142977D-02 0.133238D-03 23 0.374959D-03 -0.118949D-02 -0.284199D-02 0.366593D-02 -0.716543D-04 24 0.103446D-02 0.167932D-02 0.290363D-02 -0.300021D-02 -0.448386D-03 25 0.130417D-02 0.173368D-02 -0.385510D-02 -0.203095D-02 0.145669D-03 26 -0.709801D-03 -0.464120D-03 -0.402984D-02 -0.881363D-03 0.358564D-03 27 -0.386747D-03 -0.228547D-03 0.302009D-04 0.935204D-03 0.192897D-03 28 -0.113188D-03 0.195789D-03 -0.112643D-03 -0.226106D-03 -0.159340D-02 29 -0.158089D-04 -0.477536D-04 -0.481560D-03 -0.578100D-04 0.188927D-02 30 0.870237D-04 -0.369472D-03 0.190376D-03 0.139685D-03 -0.191566D-03 11 12 13 14 15 11 0.223462D-01 12 -0.232296D-02 0.227327D-01 13 0.978134D-02 0.128536D-03 0.475632D+00 14 -0.693154D-02 -0.170107D-02 0.606039D-01 0.223073D+00 15 0.670932D-03 0.192651D-02 0.974089D-01 0.144578D+00 0.452945D+00 16 -0.948036D-03 0.304573D-02 -0.551578D-01 -0.206196D-02 -0.174354D-01 17 0.120668D-02 0.168025D-02 -0.174763D-02 -0.370979D-01 -0.137993D-01 18 0.168045D-02 0.126912D-02 -0.195673D-01 -0.913038D-01 -0.276245D+00 19 0.160318D-02 -0.161874D-02 -0.695372D-02 -0.794157D-02 0.681093D-02 20 -0.185285D-02 0.274612D-02 0.553075D-02 0.389206D-02 -0.409878D-02 21 0.226404D-02 -0.331592D-02 0.202410D-01 0.710917D-02 -0.143226D-01 22 -0.301599D-03 0.147593D-03 -0.936554D-02 0.788453D-02 -0.346921D-02 23 0.133663D-03 -0.394670D-03 -0.453879D-02 0.110457D-02 -0.453139D-02 24 -0.193264D-03 0.187159D-03 -0.223779D-01 0.594070D-02 -0.896506D-02 25 0.774698D-03 -0.380936D-03 -0.855435D-01 0.271991D-01 0.312888D-01 26 -0.524481D-03 0.564002D-03 0.381396D-01 -0.371144D-01 -0.252744D-01 27 0.145472D-03 0.307716D-03 0.287003D-01 -0.174545D-01 -0.443442D-01 28 0.347744D-02 0.502660D-03 -0.287205D+00 -0.849783D-01 -0.113463D+00 29 -0.873412D-03 0.120849D-02 -0.907754D-01 -0.515021D-01 -0.425608D-01 30 0.462889D-03 -0.807451D-03 -0.102259D+00 -0.361249D-01 -0.875290D-01 16 17 18 19 20 16 0.226918D+00 17 -0.109261D-01 0.175870D+00 18 0.292374D-01 -0.164555D-01 0.447307D+00 19 -0.744008D-01 -0.854124D-02 0.394304D-01 0.118729D+00 20 -0.187068D-01 -0.219479D-01 0.100384D-01 0.172010D-01 0.222608D-01 21 0.352508D-01 0.472125D-02 -0.519843D-01 -0.565840D-01 -0.163358D-01 22 -0.869960D-01 0.126566D-01 -0.485649D-01 -0.347017D-01 0.236450D-02 23 0.241116D-01 -0.248934D-01 0.134037D-01 -0.146349D-02 0.414886D-02 24 -0.376228D-01 0.589477D-02 -0.571253D-01 0.531792D-02 -0.872493D-03 25 -0.781929D-02 0.742504D-02 0.179919D-02 0.104876D-02 0.660251D-03 26 0.357626D-02 -0.337999D-02 -0.921929D-03 -0.120676D-02 0.100152D-03 27 0.206049D-01 -0.147200D-01 -0.123222D-01 -0.455648D-03 -0.132752D-02 28 0.171070D-02 -0.131284D-02 0.201106D-02 0.389878D-03 0.449607D-03 29 0.237183D-02 0.480090D-02 0.759658D-02 0.151970D-02 -0.615432D-03 30 -0.269267D-01 -0.772473D-02 -0.150221D-01 -0.484762D-03 0.921020D-03 21 22 23 24 25 21 0.723361D-01 22 -0.445660D-02 0.132414D+00 23 -0.469295D-03 -0.233049D-01 0.251066D-01 24 0.419625D-02 0.598465D-01 -0.187556D-01 0.757526D-01 25 -0.227427D-03 0.180116D-02 -0.212791D-02 -0.211060D-02 0.108904D+00 26 0.189314D-02 -0.155363D-02 0.929806D-03 -0.125066D-02 -0.515934D-01 27 -0.110339D-02 0.193634D-02 -0.196176D-03 -0.319301D-02 -0.531480D-01 28 0.186817D-02 0.113626D-02 -0.312232D-03 0.164907D-02 -0.153060D-01 29 -0.150912D-02 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Internal Forces: Max 0.000046623 RMS 0.000018696 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 --- 0.00556 0.01701 0.02776 0.03082 0.03681 Eigenvalues --- 0.04367 0.05271 0.05645 0.06308 0.08477 Eigenvalues --- 0.09024 0.09328 0.09890 0.11103 0.11967 Eigenvalues --- 0.12879 0.15019 0.16976 0.18380 0.19529 Eigenvalues --- 0.20645 0.21151 0.34369 0.377071000.00000 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= 59.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052868 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35697 -0.00002 0.00000 -0.00027 -0.00027 4.35670 R2 4.21051 0.00002 0.00000 0.00025 0.00025 4.21076 R3 4.25748 -0.00001 0.00000 -0.00009 -0.00009 4.25739 R4 3.59513 0.00001 0.00000 0.00015 0.00015 3.59528 R5 3.49749 0.00002 0.00000 0.00015 0.00015 3.49764 R6 2.69515 -0.00001 0.00000 -0.00004 -0.00004 2.69511 R7 3.47289 -0.00002 0.00000 -0.00025 -0.00025 3.47264 R8 2.03857 0.00000 0.00000 0.00002 0.00002 2.03859 R9 3.49606 -0.00001 0.00000 0.00001 0.00001 3.49607 R10 3.44269 -0.00005 0.00000 -0.00032 -0.00032 3.44237 A1 1.67172 -0.00001 0.00000 0.00002 0.00002 1.67174 A2 1.67263 0.00001 0.00000 0.00025 0.00025 1.67288 A3 2.64024 0.00000 0.00000 -0.00009 -0.00009 2.64015 A4 1.87052 0.00000 0.00000 -0.00013 -0.00013 1.87039 A5 1.71445 0.00002 0.00000 -0.00014 -0.00014 1.71432 A6 1.85847 0.00003 0.00000 0.00039 0.00039 1.85887 A7 1.57298 -0.00001 0.00000 0.00007 0.00007 1.57305 A8 1.88199 -0.00002 0.00000 -0.00025 -0.00025 1.88173 A9 2.19415 0.00004 0.00000 0.00041 0.00041 2.19456 A10 1.95451 -0.00005 0.00000 -0.00067 -0.00067 1.95383 A11 2.11057 0.00002 0.00000 0.00027 0.00027 2.11084 A12 2.05583 -0.00003 0.00000 -0.00029 -0.00029 2.05554 A13 1.90514 0.00000 0.00000 0.00015 0.00015 1.90529 A14 2.00037 -0.00003 0.00000 0.00008 0.00008 2.00045 A15 2.05791 0.00004 0.00000 -0.00009 -0.00009 2.05781 A16 2.04742 -0.00001 0.00000 -0.00017 -0.00017 2.04725 A17 2.12905 0.00001 0.00000 0.00003 0.00003 2.12907 A18 1.92206 0.00000 0.00000 0.00009 0.00009 1.92215 D1 2.18154 0.00001 0.00000 -0.00079 -0.00079 2.18075 D2 -1.71818 0.00000 0.00000 -0.00096 -0.00096 -1.71914 D3 0.11492 0.00000 0.00000 -0.00044 -0.00044 0.11448 D4 2.49839 -0.00001 0.00000 -0.00061 -0.00061 2.49778 D5 -2.31365 0.00001 0.00000 -0.00016 -0.00016 -2.31381 D6 0.06982 0.00000 0.00000 -0.00033 -0.00033 0.06949 D7 -1.07836 -0.00002 0.00000 -0.00070 -0.00070 -1.07906 D8 1.22790 -0.00001 0.00000 -0.00056 -0.00056 1.22734 D9 -2.85195 -0.00002 0.00000 -0.00082 -0.00082 -2.85278 D10 -0.54569 -0.00001 0.00000 -0.00068 -0.00068 -0.54638 D11 0.70520 -0.00001 0.00000 -0.00057 -0.00057 0.70463 D12 3.01146 0.00000 0.00000 -0.00043 -0.00043 3.01103 D13 2.33170 -0.00001 0.00000 -0.00058 -0.00058 2.33112 D14 -0.13218 0.00000 0.00000 -0.00054 -0.00054 -0.13272 D15 -0.08438 -0.00001 0.00000 -0.00083 -0.00083 -0.08521 D16 -2.54826 0.00000 0.00000 -0.00079 -0.00079 -2.54905 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-9.064939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3056 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2281 -DE/DX = 0.0 ! ! R3 R(1,4) 2.253 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9025 -DE/DX = 0.0 ! ! R5 R(1,6) 1.8508 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4262 -DE/DX = 0.0 ! ! R7 R(5,9) 1.8378 -DE/DX = 0.0 ! ! R8 R(5,10) 1.0788 -DE/DX = 0.0 ! ! R9 R(6,7) 1.85 -DE/DX = 0.0 ! ! R10 R(6,8) 1.8218 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.7825 -DE/DX = 0.0 ! ! A2 A(2,1,4) 95.8346 -DE/DX = 0.0 ! ! A3 A(2,1,5) 151.2747 -DE/DX = 0.0 ! ! A4 A(2,1,6) 107.1728 -DE/DX = 0.0 ! ! A5 A(3,1,5) 98.231 -DE/DX = 0.0 ! ! A6 A(3,1,6) 106.4826 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.125 -DE/DX = 0.0 ! ! A8 A(4,1,6) 107.8298 -DE/DX = 0.0 ! ! A9 A(1,5,9) 125.7157 -DE/DX = 0.0 ! ! A10 A(1,5,10) 111.985 -DE/DX = 0.0 ! ! A11 A(6,5,9) 120.9268 -DE/DX = 0.0 ! ! A12 A(6,5,10) 117.7905 -DE/DX = 0.0 ! ! A13 A(9,5,10) 109.1564 -DE/DX = 0.0 ! ! A14 A(1,6,7) 114.6125 -DE/DX = 0.0 ! ! A15 A(1,6,8) 117.9093 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.3084 -DE/DX = 0.0 ! ! A17 A(5,6,8) 121.9855 -DE/DX = 0.0 ! ! A18 A(7,6,8) 110.1259 -DE/DX = 0.0 ! ! D1 D(2,1,5,9) 124.9931 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) -98.4443 -DE/DX = 0.0 ! ! D3 D(3,1,5,9) 6.5844 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 143.147 -DE/DX = 0.0 ! ! D5 D(4,1,5,9) -132.5624 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) 4.0002 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -61.7855 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 70.3535 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -163.405 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -31.2659 -DE/DX = 0.0 ! ! D11 D(4,1,6,7) 40.405 -DE/DX = 0.0 ! ! D12 D(4,1,6,8) 172.544 -DE/DX = 0.0 ! ! D13 D(9,5,6,7) 133.5968 -DE/DX = 0.0 ! ! D14 D(9,5,6,8) -7.5731 -DE/DX = 0.0 ! ! D15 D(10,5,6,7) -4.8348 -DE/DX = 0.0 ! ! 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THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 2 minutes 57.1 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian DV at Sat Feb 6 19:53:54 2010.