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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 15-Mar-2011 ****************************************** %chk=F:\Computational Lab\Module 2\4. Mini Project\nano2_optimisation_c1_symmetr y.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 C1 Symmetry ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na 0. 0.00001 -1.77573 N 0. 0. 0.42572 O 0. 1.08177 1.03457 O 0. -1.08178 1.03455 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) 119.3717 estimate D2E/DX2 ! ! A2 A(1,2,4) 119.3708 estimate D2E/DX2 ! ! A3 A(3,2,4) 121.2575 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 0.000006 -1.775727 2 7 0 0.000000 0.000001 0.425723 3 8 0 0.000000 1.081773 1.034570 4 8 0 0.000000 -1.081782 1.034547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 N 2.201450 0.000000 3 O 3.011310 1.241339 0.000000 4 O 3.011296 1.241339 2.163555 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000012 -1.775727 0.000000 2 7 0 0.000000 0.425723 0.000000 3 8 0 -1.081769 1.034573 0.000000 4 8 0 1.081786 1.034544 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4998637 4.6270285 3.4459439 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" 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 112.8361799033 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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=7349464. SCF Done: E(RB3LYP) = -367.488765759 A.U. after 13 cycles Convg = 0.4211D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. 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 -0.01034 0.00775 0.01739 Alpha virt. eigenvalues -- 0.04154 0.05127 0.05430 0.08587 0.30420 Alpha virt. eigenvalues -- 0.31214 0.31624 0.32896 0.32940 0.35920 Alpha virt. eigenvalues -- 0.37481 0.37752 0.47019 0.51903 0.70614 Alpha virt. eigenvalues -- 0.73511 0.78344 0.85056 0.85159 0.87785 Alpha virt. eigenvalues -- 0.87858 0.93786 0.97498 1.07326 1.35209 Alpha virt. eigenvalues -- 1.53368 1.81170 1.90050 1.91703 2.01882 Alpha virt. eigenvalues -- 2.37660 2.38963 2.86941 2.87920 2.88411 Alpha virt. eigenvalues -- 2.92875 3.12565 3.13122 3.40150 3.40698 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 -- 4.89959 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 10.190113 0.147328 -0.009972 -0.009972 2 N 0.147328 6.527724 0.164823 0.164819 3 O -0.009972 0.164823 8.292621 -0.108567 4 O -0.009972 0.164819 -0.108567 8.292624 Mulliken atomic charges: 1 1 Na 0.682503 2 N -0.004694 3 O -0.338905 4 O -0.338904 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.682503 2 N -0.004694 3 O -0.338905 4 O -0.338904 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 300.9244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -9.8562 Z= 0.0000 Tot= 9.8562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9952 YY= -12.1328 ZZ= -20.7421 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0385 YY= 7.8239 ZZ= -0.7854 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -48.1063 ZZZ= 0.0000 XYY= -0.0001 XXY= -11.5967 XXZ= 0.0000 XZZ= 0.0000 YZZ= -6.0294 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.4363 YYYY= -147.0867 ZZZZ= -21.8352 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.4963 XXZZ= -20.8620 YYZZ= -32.8016 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.128361799033D+02 E-N=-1.101963599212D+03 KE= 3.666222670216D+02 Symmetry A' KE= 3.461929862620D+02 Symmetry A" KE= 2.042928075962D+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 -0.000000135 0.000031309 2 7 0.000000000 0.000001145 -0.000337413 3 8 0.000000000 -0.000202691 0.000152906 4 8 0.000000000 0.000201682 0.000153199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337413 RMS 0.000142431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363667 RMS 0.000177207 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 0.86521 R3 0.00000 0.00000 0.86521 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 0.86521 Eigenvalues --- 0.86521 RFO step: Lambda=-8.27545365D-07 EMin= 3.39358453D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069839 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.07D-14 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 4.15981 R2 2.34579 -0.00010 0.00000 -0.00012 -0.00012 2.34567 R3 2.34579 -0.00010 0.00000 -0.00012 -0.00012 2.34567 A1 2.08343 0.00018 0.00000 0.00073 0.00073 2.08416 A2 2.08341 0.00018 0.00000 0.00073 0.00073 2.08414 A3 2.11634 -0.00036 0.00000 -0.00145 -0.00145 2.11489 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-4.137727D-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) 119.3717 -DE/DX = 0.0002 ! ! A2 A(1,2,4) 119.3708 -DE/DX = 0.0002 ! ! A3 A(3,2,4) 121.2575 -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 0.000006 -1.775727 2 7 0 0.000000 0.000001 0.425723 3 8 0 0.000000 1.081773 1.034570 4 8 0 0.000000 -1.081782 1.034547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 N 2.201450 0.000000 3 O 3.011310 1.241339 0.000000 4 O 3.011296 1.241339 2.163555 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000012 -1.775727 0.000000 2 7 0 0.000000 0.425723 0.000000 3 8 0 -1.081769 1.034573 0.000000 4 8 0 1.081786 1.034544 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4998637 4.6270285 3.4459439 1|1|UNPC-CHWS-LAP20|FOpt|RB3LYP|6-311G(d)|N1Na1O2|CHC08|15-Mar-2011|0| |# opt b3lyp/6-311g(d) geom=connectivity||NaNO2 Optimisation C1 Symmet ry||0,1|Na,0.,0.00000626,-1.775727|N,0.,0.00000136,0.425723|O,0.,1.081 7726,1.03457002|O,0.,-1.0817824,1.03454698||Version=IA32W-G09RevB.01|S tate=1-A'|HF=-367.4887658|RMSD=4.211e-009|RMSF=1.424e-004|Dipole=0.,0. 0000136,-3.8777114|Quadrupole=-0.583922,-5.2329366,5.8168586,0.,0.,-0. 0000515|PG=CS [SG(N1Na1O2)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 15 04:36:06 2011.