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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 01-Nov-2011 ****************************************** %chk=D:\3rdyearlab\Mini-project\NOO_Opt.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; ---------------- NOO Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0.08681 0.68576 0. O -0.53199 1.75756 0. O 1.32441 0.68576 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2376 estimate D2E/DX2 ! ! R2 R(1,3) 1.2376 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 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 7 0 0.086806 0.685764 0.000000 2 8 0 -0.531994 1.757557 0.000000 3 8 0 1.324406 0.685764 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.237600 0.000000 3 O 1.237600 2.143586 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 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 7 0 0.000000 0.000000 0.430470 2 8 0 0.000000 1.071793 -0.188330 3 8 0 0.000000 -1.071793 -0.188330 --------------------------------------------------------------------- Rotational constants (GHZ): 135.5102369 13.7525556 12.4854428 Standard basis: 6-311G(d) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 17 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. 54 basis functions, 96 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.6887249499 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 22 6 9 17 NBsUse= 54 1.00D-06 NBFU= 22 6 9 17 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.01D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 and R2 ints in memory in canonical form, NReq=3658860. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -205.117935133 A.U. after 13 cycles Convg = 0.9041D-08 -V/T = 2.0029 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 2-A1. Alpha occ. eigenvalues -- -19.23500 -19.23497 -14.56372 -1.27184 -1.10615 Alpha occ. eigenvalues -- -0.69456 -0.57067 -0.56757 -0.55642 -0.37518 Alpha occ. eigenvalues -- -0.37116 -0.33451 Alpha virt. eigenvalues -- -0.11699 0.21435 0.26227 0.51191 0.52143 Alpha virt. eigenvalues -- 0.54287 0.58556 0.71057 0.71713 0.74610 Alpha virt. eigenvalues -- 0.77032 0.79058 0.85437 1.20226 1.30645 Alpha virt. eigenvalues -- 1.67933 1.72479 1.74308 2.20614 2.23403 Alpha virt. eigenvalues -- 2.72152 2.72287 2.73618 2.77910 2.95881 Alpha virt. eigenvalues -- 2.97999 3.16753 3.26793 3.36102 3.57313 Alpha virt. eigenvalues -- 3.63583 3.86159 4.27190 4.72749 4.73083 Alpha virt. eigenvalues -- 4.74155 4.80860 5.27382 5.89937 35.12656 Alpha virt. eigenvalues -- 49.64522 49.77180 Beta occ. eigenvalues -- -19.22524 -19.22520 -14.55465 -1.25370 -1.08241 Beta occ. eigenvalues -- -0.65930 -0.54656 -0.54437 -0.52674 -0.36643 Beta occ. eigenvalues -- -0.32888 Beta virt. eigenvalues -- -0.19489 -0.10199 0.22805 0.28966 0.52675 Beta virt. eigenvalues -- 0.53972 0.54563 0.59826 0.71781 0.73070 Beta virt. eigenvalues -- 0.76761 0.77439 0.79641 0.87368 1.21530 Beta virt. eigenvalues -- 1.31830 1.68483 1.75877 1.77052 2.22885 Beta virt. eigenvalues -- 2.24597 2.74148 2.75172 2.75525 2.80501 Beta virt. eigenvalues -- 2.98950 2.99140 3.19591 3.28083 3.37395 Beta virt. eigenvalues -- 3.60252 3.64414 3.88793 4.28599 4.73496 Beta virt. eigenvalues -- 4.74902 4.76364 4.84407 5.28952 5.91347 Beta virt. eigenvalues -- 35.13606 49.65498 49.78152 Condensed to atoms (all electrons): 1 2 3 1 N 6.205733 0.243707 0.243707 2 O 0.243707 8.035074 -0.125355 3 O 0.243707 -0.125355 8.035074 Mulliken atomic charges: 1 1 N 0.306853 2 O -0.153426 3 O -0.153426 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.306853 2 O -0.153426 3 O -0.153426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.580420 -0.116165 -0.116165 2 O -0.116165 0.415941 0.026179 3 O -0.116165 0.026179 0.415941 Mulliken atomic spin densities: 1 1 N 0.348090 2 O 0.325955 3 O 0.325955 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 108.0250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5330 Tot= 0.5330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7629 YY= -18.0339 ZZ= -15.2623 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2568 YY= -2.0142 ZZ= 0.7574 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0762 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1799 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3028 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.5525 YYYY= -87.0128 ZZZZ= -19.3340 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.6759 XXZZ= -4.8836 YYZZ= -16.6604 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.368872494987D+01 E-N=-9.094354835442D+02 KE= 3.052728675490D+02 Symmetry A1 KE= 1.795040371927D+02 Symmetry A2 KE= 7.654193950915D+00 Symmetry B1 KE= 5.769392494916D+00 Symmetry B2 KE= 1.123452439105D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.39502 127.63377 45.54290 42.57404 2 O(17) 0.02856 -17.31455 -6.17826 -5.77551 3 O(17) 0.02856 -17.31455 -6.17826 -5.77551 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.416251 -0.477523 0.893774 2 Atom -0.828831 -0.849888 1.678718 3 Atom -0.828831 -0.849888 1.678718 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.002839 3 Atom 0.000000 0.000000 -0.002839 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4775 -18.417 -6.572 -6.143 0.0000 1.0000 0.0000 1 N(14) Bbb -0.4163 -16.054 -5.728 -5.355 1.0000 0.0000 0.0000 Bcc 0.8938 34.471 12.300 11.498 0.0000 0.0000 1.0000 Baa -0.8499 61.498 21.944 20.513 0.0000 1.0000 -0.0011 2 O(17) Bbb -0.8288 59.974 21.400 20.005 1.0000 0.0000 0.0000 Bcc 1.6787 -121.471 -43.344 -40.518 0.0000 0.0011 1.0000 Baa -0.8499 61.498 21.944 20.513 0.0000 1.0000 0.0011 3 O(17) Bbb -0.8288 59.974 21.400 20.005 1.0000 0.0000 0.0000 Bcc 1.6787 -121.471 -43.344 -40.518 0.0000 -0.0011 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.054177970 0.093838996 0.000000000 2 8 -0.014452264 -0.054215312 0.000000000 3 8 -0.039725706 -0.039623684 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.093838996 RMS 0.044767729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092668903 RMS 0.062566735 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.87992 R2 0.00000 0.87992 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.87992 0.87992 RFO step: Lambda=-3.37220048D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.12471930 RMS(Int)= 0.05405127 Iteration 2 RMS(Cart)= 0.05501973 RMS(Int)= 0.00202426 Iteration 3 RMS(Cart)= 0.00202313 RMS(Int)= 0.00000026 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33873 -0.03973 0.00000 -0.03925 -0.03925 2.29948 R2 2.33873 -0.03973 0.00000 -0.03925 -0.03925 2.29948 A1 2.09440 0.09267 0.00000 0.29482 0.29482 2.38922 Item Value Threshold Converged? Maximum Force 0.092669 0.000450 NO RMS Force 0.062567 0.000300 NO Maximum Displacement 0.187399 0.001800 NO RMS Displacement 0.178795 0.001200 NO Predicted change in Energy=-1.821868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.144060 0.784931 0.000000 2 8 0 -0.612537 1.737947 0.000000 3 8 0 1.347694 0.606207 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.216831 0.000000 3 O 1.216831 2.263480 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 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 7 0 0.000000 0.000000 0.310982 2 8 0 0.000000 1.131740 -0.136055 3 8 0 0.000000 -1.131740 -0.136055 --------------------------------------------------------------------- Rotational constants (GHZ): 259.6483721 12.3342252 11.7748765 Standard basis: 6-311G(d) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 17 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. 54 basis functions, 96 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.6692271063 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 22 6 9 17 NBsUse= 54 1.00D-06 NBFU= 22 6 9 17 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.01D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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 and R2 ints in memory in canonical form, NReq=3658860. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -205.130628248 A.U. after 14 cycles Convg = 0.3303D-08 -V/T = 2.0029 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005124317 0.008875577 0.000000000 2 8 0.029774108 -0.023107140 0.000000000 3 8 -0.034898424 0.014231564 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034898424 RMS 0.018092077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036610233 RMS 0.032167812 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D-02 DEPred=-1.82D-02 R= 6.97D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 6.97D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.83141 R2 -0.04851 0.83141 A1 0.09366 0.09366 0.40908 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.36691 0.82507 0.87992 RFO step: Lambda=-3.43245469D-03 EMin= 3.66905565D-01 Quartic linear search produced a step of -0.11099. Iteration 1 RMS(Cart)= 0.04535500 RMS(Int)= 0.00048176 Iteration 2 RMS(Cart)= 0.00039036 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29948 -0.03661 0.00436 -0.04639 -0.04203 2.25745 R2 2.29948 -0.03661 0.00436 -0.04639 -0.04203 2.25745 A1 2.38922 -0.02058 -0.03272 -0.00264 -0.03536 2.35386 Item Value Threshold Converged? Maximum Force 0.036610 0.000450 NO RMS Force 0.032168 0.000300 NO Maximum Displacement 0.050426 0.001800 NO RMS Displacement 0.045310 0.001200 NO Predicted change in Energy=-1.888167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.140259 0.778348 0.000000 2 8 0 -0.585853 1.726929 0.000000 3 8 0 1.324811 0.623807 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.194590 0.000000 3 O 1.194590 2.206244 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 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 7 0 0.000000 0.000000 0.318915 2 8 0 0.000000 1.103122 -0.139525 3 8 0 0.000000 -1.103122 -0.139525 --------------------------------------------------------------------- Rotational constants (GHZ): 246.8923789 12.9824940 12.3339313 Standard basis: 6-311G(d) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 17 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. 54 basis functions, 96 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9642198082 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 22 6 9 17 NBsUse= 54 1.00D-06 NBFU= 22 6 9 17 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.01D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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 and R2 ints in memory in canonical form, NReq=3658860. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -205.132696071 A.U. after 11 cycles Convg = 0.6455D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001389367 -0.002406455 0.000000000 2 8 0.002001224 0.000448896 0.000000000 3 8 -0.000611857 0.001957559 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406455 RMS 0.001338912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004203268 RMS 0.002526296 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.07D-03 DEPred=-1.89D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 6.92D-02 DXNew= 8.4853D-01 2.0748D-01 Trust test= 1.10D+00 RLast= 6.92D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.84831 R2 -0.03161 0.84831 A1 0.04030 0.04030 0.36743 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.36031 0.82381 0.87992 RFO step: Lambda=-3.36525355D-05 EMin= 3.60314483D-01 Quartic linear search produced a step of 0.05611. Iteration 1 RMS(Cart)= 0.00673526 RMS(Int)= 0.00002777 Iteration 2 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25745 -0.00086 -0.00236 0.00206 -0.00030 2.25715 R2 2.25745 -0.00086 -0.00236 0.00206 -0.00030 2.25715 A1 2.35386 -0.00420 -0.00198 -0.00899 -0.01097 2.34288 Item Value Threshold Converged? Maximum Force 0.004203 0.000450 NO RMS Force 0.002526 0.000300 NO Maximum Displacement 0.006530 0.001800 NO RMS Displacement 0.006745 0.001200 NO Predicted change in Energy=-2.417858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.138264 0.774892 0.000000 2 8 0 -0.582536 1.727318 0.000000 3 8 0 1.323489 0.626874 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.194432 0.000000 3 O 1.194432 2.200889 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 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 7 0 0.000000 0.000000 0.323078 2 8 0 0.000000 1.100444 -0.141347 3 8 0 0.000000 -1.100444 -0.141347 --------------------------------------------------------------------- Rotational constants (GHZ): 240.5700081 13.0457531 12.3746920 Standard basis: 6-311G(d) (5D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 17 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. 54 basis functions, 96 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0081335450 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 22 6 9 17 NBsUse= 54 1.00D-06 NBFU= 22 6 9 17 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 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 and R2 ints in memory in canonical form, NReq=3658860. SCF Done: E(UB3LYP) = -205.132719824 A.U. after 9 cycles Convg = 0.7772D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000044247 -0.000076638 0.000000000 2 8 -0.000001314 0.000051851 0.000000000 3 8 0.000045561 0.000024788 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076638 RMS 0.000038314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068262 RMS 0.000052316 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.38D-05 DEPred=-2.42D-05 R= 9.82D-01 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2949D-02 Trust test= 9.82D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.85382 R2 -0.02610 0.85382 A1 0.05969 0.05969 0.37352 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.35834 0.84289 0.87992 RFO step: Lambda= 0.00000000D+00 EMin= 3.58340969D-01 Quartic linear search produced a step of 0.01562. Iteration 1 RMS(Cart)= 0.00011344 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25715 0.00004 0.00000 0.00007 0.00007 2.25722 R2 2.25715 0.00004 0.00000 0.00007 0.00007 2.25722 A1 2.34288 -0.00007 -0.00017 -0.00003 -0.00020 2.34268 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-9.716805D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 134.2372 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.138264 0.774892 0.000000 2 8 0 -0.582536 1.727318 0.000000 3 8 0 1.323489 0.626874 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.194432 0.000000 3 O 1.194432 2.200889 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 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 7 0 0.000000 0.000000 0.323078 2 8 0 0.000000 1.100444 -0.141347 3 8 0 0.000000 -1.100444 -0.141347 --------------------------------------------------------------------- Rotational constants (GHZ): 240.5700081 13.0457531 12.3746920 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 2-A1. Alpha occ. eigenvalues -- -19.23417 -19.23415 -14.55855 -1.29371 -1.14656 Alpha occ. eigenvalues -- -0.68036 -0.58435 -0.57758 -0.57488 -0.38790 Alpha occ. eigenvalues -- -0.38354 -0.29013 Alpha virt. eigenvalues -- -0.09263 0.20930 0.36044 0.51504 0.51593 Alpha virt. eigenvalues -- 0.56371 0.56668 0.69827 0.73168 0.76317 Alpha virt. eigenvalues -- 0.77805 0.81750 0.83698 1.29249 1.35441 Alpha virt. eigenvalues -- 1.67742 1.74055 1.75276 2.08198 2.29958 Alpha virt. eigenvalues -- 2.71534 2.71916 2.73060 2.79761 2.95663 Alpha virt. eigenvalues -- 3.18584 3.19943 3.41448 3.44472 3.64851 Alpha virt. eigenvalues -- 3.67981 3.82009 4.32460 4.75264 4.75441 Alpha virt. eigenvalues -- 4.76718 4.80675 5.33153 5.90762 35.24794 Alpha virt. eigenvalues -- 49.71210 49.82303 Beta occ. eigenvalues -- -19.22492 -19.22489 -14.54762 -1.27506 -1.12534 Beta occ. eigenvalues -- -0.64713 -0.56371 -0.55437 -0.53873 -0.37611 Beta occ. eigenvalues -- -0.34757 Beta virt. eigenvalues -- -0.14537 -0.07607 0.22231 0.38367 0.52242 Beta virt. eigenvalues -- 0.54412 0.56826 0.58103 0.70384 0.75210 Beta virt. eigenvalues -- 0.76681 0.80018 0.82332 0.85007 1.30428 Beta virt. eigenvalues -- 1.36692 1.68341 1.77354 1.79033 2.10246 Beta virt. eigenvalues -- 2.31566 2.73366 2.73696 2.75633 2.82250 Beta virt. eigenvalues -- 2.96581 3.21661 3.22806 3.42675 3.45920 Beta virt. eigenvalues -- 3.65860 3.70979 3.85037 4.33498 4.75936 Beta virt. eigenvalues -- 4.77404 4.78869 4.83312 5.35137 5.91872 Beta virt. eigenvalues -- 35.25933 49.72138 49.83220 Condensed to atoms (all electrons): 1 2 3 1 N 6.189782 0.238706 0.238706 2 O 0.238706 8.021267 -0.093570 3 O 0.238706 -0.093570 8.021267 Mulliken atomic charges: 1 1 N 0.332806 2 O -0.166403 3 O -0.166403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.332806 2 O -0.166403 3 O -0.166403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.802924 -0.177090 -0.177090 2 O -0.177090 0.425170 0.027548 3 O -0.177090 0.027548 0.425170 Mulliken atomic spin densities: 1 1 N 0.448744 2 O 0.275628 3 O 0.275628 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 108.6299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3123 Tot= 0.3123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5900 YY= -18.0390 ZZ= -15.3718 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4103 YY= -2.0387 ZZ= 0.6284 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8277 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1550 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1700 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3265 YYYY= -89.7876 ZZZZ= -15.9858 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.1391 XXZZ= -4.3141 YYZZ= -17.0858 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.500813354497D+01 E-N=-9.133127762894D+02 KE= 3.055043622037D+02 Symmetry A1 KE= 1.797700527566D+02 Symmetry A2 KE= 7.618136102102D+00 Symmetry B1 KE= 5.825626971846D+00 Symmetry B2 KE= 1.122905463731D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.42332 136.77654 48.80527 45.62374 2 O(17) 0.06539 -39.63688 -14.14342 -13.22144 3 O(17) 0.06539 -39.63688 -14.14342 -13.22144 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.494761 -0.556350 1.051111 2 Atom -0.792969 -0.729841 1.522810 3 Atom -0.792969 -0.729841 1.522810 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.302827 3 Atom 0.000000 0.000000 0.302827 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5563 -21.457 -7.656 -7.157 0.0000 1.0000 0.0000 1 N(14) Bbb -0.4948 -19.082 -6.809 -6.365 1.0000 0.0000 0.0000 Bcc 1.0511 40.539 14.465 13.522 0.0000 0.0000 1.0000 Baa -0.7930 57.379 20.474 19.139 1.0000 0.0000 0.0000 2 O(17) Bbb -0.7698 55.705 19.877 18.581 0.0000 0.9914 0.1309 Bcc 1.5628 -113.084 -40.351 -37.721 0.0000 -0.1309 0.9914 Baa -0.7930 57.379 20.474 19.139 1.0000 0.0000 0.0000 3 O(17) Bbb -0.7698 55.705 19.877 18.581 0.0000 0.9914 -0.1309 Bcc 1.5628 -113.084 -40.351 -37.721 0.0000 0.1309 0.9914 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-280|FOpt|UB3LYP|6-311G(d)|N1O2(2)|MW1008|01-Nov-2011|0|| # opt b3lyp/6-311g(d) geom=connectivity||NOO Optimisation||0,2|N,0.138 263874,0.7748923018,0.|O,-0.5825363187,1.727318317,0.|O,1.3234890947,0 .6268740312,0.||Version=IA32W-G09RevB.01|State=2-A1|HF=-205.1327198|S2 =0.753267|S2-1=0.|S2A=0.750007|RMSD=7.772e-009|RMSF=3.831e-005|Dipole= -0.0614285,-0.1063974,0.|Quadrupole=-1.0199933,-0.0285117,1.048505,0.8 586483,0.,0.|PG=C02V [C2(N1),SGV(O2)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 12:48:22 2011.