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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Mar-2011 ****************************************** %chk=F:\Computational Lab\Module 2\4. Mini Project\nano2_optimisation_c2v_symmet ry.chk --------------------------------------- # opt b3lyp/6-311g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- NaNO2 Optimisation C2v Symmetry ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na 0. 0. -1.77573 N 0. 0. 0.42572 O 0. 1.08177 1.03457 O 0. -1.08177 1.03457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2015 estimate D2E/DX2 ! ! R2 R(2,3) 1.2413 estimate D2E/DX2 ! ! R3 R(2,4) 1.2413 estimate D2E/DX2 ! ! A1 A(1,2,3) 119.3718 estimate D2E/DX2 ! ! A2 A(1,2,4) 119.3718 estimate D2E/DX2 ! ! A3 A(3,2,4) 121.2563 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.775727 2 7 0 0.000000 0.000000 0.425723 3 8 0 0.000000 1.081773 1.034570 4 8 0 0.000000 -1.081773 1.034570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 N 2.201450 0.000000 3 O 3.011312 1.241341 0.000000 4 O 3.011312 1.241341 2.163545 0.000000 Stoichiometry NNaO2 Framework group C2V[C2(NNa),SGV(O2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.775732 2 7 0 0.000000 0.000000 -0.425718 3 8 0 0.000000 1.081773 -1.034565 4 8 0 0.000000 -1.081773 -1.034565 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4999860 4.6269954 3.4459335 Standard basis: 6-311G(d) (5D, 7F) There are 35 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 112.8361053882 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 35 7 15 23 NBsUse= 80 1.00D-06 NBFU= 35 7 15 23 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=7349531. SCF Done: E(RB3LYP) = -367.488765769 A.U. after 12 cycles Convg = 0.6905D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) Virtual (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -38.50508 -19.07009 -19.07006 -14.41053 -2.26453 Alpha occ. eigenvalues -- -1.20187 -1.20172 -1.19944 -1.11952 -0.95432 Alpha occ. eigenvalues -- -0.55371 -0.43212 -0.42563 -0.42494 -0.23948 Alpha occ. eigenvalues -- -0.22452 -0.18048 Alpha virt. eigenvalues -- -0.08864 -0.01620 -0.01035 0.00775 0.01739 Alpha virt. eigenvalues -- 0.04154 0.05127 0.05430 0.08587 0.30419 Alpha virt. eigenvalues -- 0.31214 0.31624 0.32896 0.32940 0.35920 Alpha virt. eigenvalues -- 0.37481 0.37752 0.47018 0.51903 0.70614 Alpha virt. eigenvalues -- 0.73511 0.78344 0.85056 0.85158 0.87785 Alpha virt. eigenvalues -- 0.87858 0.93786 0.97498 1.07327 1.35209 Alpha virt. eigenvalues -- 1.53368 1.81170 1.90050 1.91703 2.01882 Alpha virt. eigenvalues -- 2.37661 2.38963 2.86941 2.87920 2.88411 Alpha virt. eigenvalues -- 2.92875 3.12565 3.13120 3.40150 3.40697 Alpha virt. eigenvalues -- 3.54212 3.72839 3.79616 4.09053 4.37357 Alpha virt. eigenvalues -- 4.38805 4.43331 4.56044 4.87199 4.89949 Alpha virt. eigenvalues -- 4.89960 4.99150 5.43715 6.04602 35.33953 Alpha virt. eigenvalues -- 49.83122 49.95645 96.16201 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.190108 0.147326 -0.009971 -0.009971 2 N 0.147326 6.527721 0.164825 0.164825 3 O -0.009971 0.164825 8.292623 -0.108571 4 O -0.009971 0.164825 -0.108571 8.292623 Mulliken atomic charges: 1 1 Na 0.682507 2 N -0.004695 3 O -0.338906 4 O -0.338906 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.682507 2 N -0.004695 3 O -0.338906 4 O -0.338906 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 300.9251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 9.8563 Tot= 9.8563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7420 YY= -26.9952 ZZ= -12.1327 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7854 YY= -7.0385 ZZ= 7.8239 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 48.1069 XYY= 0.0000 XXY= 0.0000 XXZ= 6.0295 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.5967 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.8349 YYYY= -111.4357 ZZZZ= -147.0865 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.8618 XXZZ= -32.8017 YYZZ= -52.4962 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.128361053882D+02 E-N=-1.101963472073D+03 KE= 3.666222650765D+02 Symmetry A1 KE= 2.599656043373D+02 Symmetry A2 KE= 4.912619317968D+00 Symmetry B1 KE= 1.551666069597D+01 Symmetry B2 KE= 8.622738072529D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000000000 0.000000000 0.000031496 2 7 0.000000000 0.000000000 -0.000329532 3 8 0.000000000 -0.000200660 0.000149018 4 8 0.000000000 0.000200660 0.000149018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329532 RMS 0.000139799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000357001 RMS 0.000174390 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09444 R2 0.00000 0.86520 R3 0.00000 0.00000 0.86520 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.03394 ITU= 0 Eigenvalues --- 0.03394 0.09444 0.25000 0.25000 0.86520 Eigenvalues --- 0.86520 RFO step: Lambda=-7.99145195D-07 EMin= 3.39356369D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068544 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.77D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16014 -0.00003 0.00000 -0.00033 -0.00033 4.15980 R2 2.34579 -0.00010 0.00000 -0.00012 -0.00012 2.34568 R3 2.34579 -0.00010 0.00000 -0.00012 -0.00012 2.34568 A1 2.08343 0.00018 0.00000 0.00071 0.00071 2.08415 A2 2.08343 0.00018 0.00000 0.00071 0.00071 2.08415 A3 2.11632 -0.00036 0.00000 -0.00143 -0.00143 2.11489 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000174 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-3.995726D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2015 -DE/DX = 0.0 ! ! R2 R(2,3) 1.2413 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.2413 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 119.3718 -DE/DX = 0.0002 ! ! A2 A(1,2,4) 119.3718 -DE/DX = 0.0002 ! ! A3 A(3,2,4) 121.2563 -DE/DX = -0.0004 ! ! D1 D(1,2,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 -1.775727 2 7 0 0.000000 0.000000 0.425723 3 8 0 0.000000 1.081773 1.034570 4 8 0 0.000000 -1.081773 1.034570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 N 2.201450 0.000000 3 O 3.011312 1.241341 0.000000 4 O 3.011312 1.241341 2.163545 0.000000 Stoichiometry NNaO2 Framework group C2V[C2(NNa),SGV(O2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.775732 2 7 0 0.000000 0.000000 -0.425718 3 8 0 0.000000 1.081773 -1.034565 4 8 0 0.000000 -1.081773 -1.034565 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4999860 4.6269954 3.4459335 1|1|UNPC-CHWS-LAP20|FOpt|RB3LYP|6-311G(d)|N1Na1O2|CHC08|14-Mar-2011|0| |# opt b3lyp/6-311g(d) geom=connectivity||NaNO2 Optimisation C2v Symme try||0,1|Na,0.,0.,-1.775727|N,0.,0.,0.425723|O,0.,1.0817726,1.03457002 |O,0.,-1.0817726,1.03457002||Version=IA32W-G09RevB.01|State=1-A1|HF=-3 67.4887658|RMSD=6.905e-009|RMSF=1.398e-004|Dipole=0.,0.,-3.8777506|Qua drupole=-0.5839324,-5.2329608,5.8168932,0.,0.,0.|PG=C02V [C2(N1Na1),SG V(O2)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 12:09:01 2011.