Entering Link 1 = C:\G09W\l1.exe PID= 1148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 11-Mar-2011 ****************************************** %chk=F:\Computational Lab\Module 2\4. Mini Project\nano2_optimisation.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 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na 2.52542 -1.74337 -0.09137 N 0.42542 -1.74337 -0.09137 O -0.14489 -0.68895 -0.05454 O -0.14488 -2.7978 -0.12819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1 estimate D2E/DX2 ! ! R2 R(2,3) 1.1993 estimate D2E/DX2 ! ! R3 R(2,4) 1.1993 estimate D2E/DX2 ! ! A1 A(1,2,3) 118.3934 estimate D2E/DX2 ! ! A2 A(1,2,4) 118.3927 estimate D2E/DX2 ! ! A3 A(3,2,4) 123.2139 estimate D2E/DX2 ! ! D1 D(1,2,4,3) -179.9999 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 2.525424 -1.743370 -0.091366 2 7 0 0.425424 -1.743370 -0.091366 3 8 0 -0.144891 -0.688949 -0.054544 4 8 0 -0.144875 -2.797795 -0.128190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 N 2.100000 0.000000 3 O 2.871191 1.199341 0.000000 4 O 2.871178 1.199337 2.110132 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 0.000000 1.688968 0.000000 2 7 0 0.000001 -0.411032 0.000000 3 8 0 1.055065 -0.981346 0.000000 4 8 0 -1.055066 -0.981332 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1920818 5.1196913 3.7624240 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 117.3080263503 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) = -367.482284258 A.U. after 13 cycles Convg = 0.1593D-08 -V/T = 2.0015 ********************************************************************** 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 -- -38.49262 -19.07241 -19.07237 -14.41134 -2.25372 Alpha occ. eigenvalues -- -1.19091 -1.19079 -1.19071 -1.15708 -0.98576 Alpha occ. eigenvalues -- -0.55101 -0.45356 -0.45103 -0.43726 -0.24983 Alpha occ. eigenvalues -- -0.23403 -0.17519 Alpha virt. eigenvalues -- -0.08349 -0.01374 -0.00755 0.01807 0.01967 Alpha virt. eigenvalues -- 0.04258 0.05398 0.05801 0.09007 0.31904 Alpha virt. eigenvalues -- 0.32098 0.32161 0.33584 0.34067 0.36481 Alpha virt. eigenvalues -- 0.38405 0.41034 0.51214 0.53943 0.70491 Alpha virt. eigenvalues -- 0.72077 0.79676 0.85225 0.85537 0.86850 Alpha virt. eigenvalues -- 0.87337 0.94189 0.97006 1.04175 1.37381 Alpha virt. eigenvalues -- 1.57428 1.80945 1.89682 1.89702 2.10322 Alpha virt. eigenvalues -- 2.38483 2.42328 2.85852 2.87440 2.87734 Alpha virt. eigenvalues -- 2.93886 3.14795 3.20396 3.45125 3.48279 Alpha virt. eigenvalues -- 3.61806 3.81224 3.81992 4.07821 4.38699 Alpha virt. eigenvalues -- 4.40241 4.49065 4.56938 4.88530 4.90083 Alpha virt. eigenvalues -- 4.91203 5.03960 5.49034 6.09086 35.43572 Alpha virt. eigenvalues -- 49.86047 50.02546 96.21663 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.217125 0.147015 -0.014919 -0.014919 2 N 0.147015 6.569383 0.150155 0.150149 3 O -0.014919 0.150155 8.304216 -0.114952 4 O -0.014919 0.150149 -0.114952 8.304217 Mulliken atomic charges: 1 1 Na 0.665698 2 N -0.016702 3 O -0.324500 4 O -0.324496 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.665698 2 N -0.016702 3 O -0.324500 4 O -0.324496 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 280.1514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 9.0869 Z= 0.0000 Tot= 9.0869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8145 YY= -13.2695 ZZ= -20.7724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5290 YY= 7.0160 ZZ= -0.4869 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 41.9050 ZZZ= 0.0000 XYY= -0.0001 XXY= 10.7088 XXZ= 0.0000 XZZ= 0.0000 YZZ= 5.3971 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.3017 YYYY= -141.1581 ZZZZ= -22.7145 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -49.1077 XXZZ= -20.3829 YYZZ= -30.8102 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.173080263503D+02 E-N=-1.110997788460D+03 KE= 3.669479443636D+02 Symmetry A' KE= 3.464727359069D+02 Symmetry A" KE= 2.047520845674D+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 0.016296023 -0.000000044 0.000000001 2 7 0.052961027 0.000005838 0.000000213 3 8 -0.034627453 0.054395218 0.001899604 4 8 -0.034629598 -0.054401011 -0.001899818 ------------------------------------------------------------------- Cartesian Forces: Max 0.054401011 RMS 0.030814266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064353036 RMS 0.035090161 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 R3 A1 A2 R1 0.11843 R2 0.00000 1.05155 R3 0.00000 0.00000 1.05157 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 0.03949 ITU= 0 Eigenvalues --- 0.03949 0.11843 0.25000 0.25000 1.05155 Eigenvalues --- 1.05157 RFO step: Lambda=-1.01421464D-02 EMin= 3.94919423D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05995851 RMS(Int)= 0.00033792 Iteration 2 RMS(Cart)= 0.00037961 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.31D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96842 0.01630 0.00000 0.12675 0.12675 4.09517 R2 2.26643 0.06435 0.00000 0.06061 0.06061 2.32703 R3 2.26642 0.06435 0.00000 0.06061 0.06061 2.32703 A1 2.06635 0.00346 0.00000 0.01330 0.01330 2.07966 A2 2.06634 0.00346 0.00000 0.01330 0.01330 2.07964 A3 2.15049 -0.00692 0.00000 -0.02660 -0.02660 2.12389 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.064353 0.000450 NO RMS Force 0.035090 0.000300 NO Maximum Displacement 0.123036 0.001800 NO RMS Displacement 0.060028 0.001200 NO Predicted change in Energy=-5.195183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 2.590532 -1.743370 -0.091366 2 7 0 0.423459 -1.743369 -0.091366 3 8 0 -0.176462 -0.668630 -0.053834 4 8 0 -0.176448 -2.818115 -0.128899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 N 2.167072 0.000000 3 O 2.968624 1.231413 0.000000 4 O 2.968612 1.231412 2.150795 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 -0.000008 -1.748273 0.000000 2 7 0 0.000000 0.418799 0.000000 3 8 0 -1.075392 1.018725 0.000000 4 8 0 1.075403 1.018702 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6605210 4.7732306 3.5372516 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 114.0522712318 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 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: 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') 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. 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) = -367.488358845 A.U. after 13 cycles Convg = 0.3842D-08 -V/T = 2.0022 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 0.004535398 -0.000000087 -0.000000002 2 7 0.010840850 0.000002312 0.000000083 3 8 -0.007687690 0.011382770 0.000397512 4 8 -0.007688558 -0.011384995 -0.000397592 ------------------------------------------------------------------- Cartesian Forces: Max 0.011384995 RMS 0.006556231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013694293 RMS 0.007563731 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= -6.07D-03 DEPred=-5.20D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6932D-01 Trust test= 1.17D+00 RLast= 1.56D-01 DXMaxT set to 4.69D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11331 R2 -0.02066 0.96850 R3 -0.02066 -0.08307 0.96849 A1 -0.00121 -0.00489 -0.00489 0.24972 A2 -0.00121 -0.00489 -0.00489 -0.00028 0.24972 A3 0.00241 0.00978 0.00978 0.00057 0.00057 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24887 D1 0.00000 0.03949 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03949 0.11211 0.24795 0.25000 0.88697 Eigenvalues --- 1.05156 RFO step: Lambda=-7.21965811D-05 EMin= 3.94919423D-02 Quartic linear search produced a step of 0.34618. Iteration 1 RMS(Cart)= 0.02712470 RMS(Int)= 0.00004461 Iteration 2 RMS(Cart)= 0.00005117 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09517 0.00454 0.04388 0.02171 0.06559 4.16076 R2 2.32703 0.01369 0.02098 -0.00267 0.01831 2.34535 R3 2.32703 0.01369 0.02098 -0.00267 0.01832 2.34535 A1 2.07966 0.00090 0.00460 0.00096 0.00557 2.08522 A2 2.07964 0.00090 0.00460 0.00096 0.00557 2.08521 A3 2.12389 -0.00181 -0.00921 -0.00192 -0.01113 2.11275 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013694 0.000450 NO RMS Force 0.007564 0.000300 NO Maximum Displacement 0.059343 0.001800 NO RMS Displacement 0.027136 0.001200 NO Predicted change in Energy=-3.236927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 2.621934 -1.743370 -0.091366 2 7 0 0.420155 -1.743369 -0.091366 3 8 0 -0.190512 -0.663552 -0.053657 4 8 0 -0.190497 -2.823193 -0.129077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 N 2.201779 0.000000 3 O 3.012853 1.241104 0.000000 4 O 3.012840 1.241104 2.160957 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 -0.000011 -1.776808 0.000000 2 7 0 0.000000 0.424971 0.000000 3 8 0 -1.080471 1.035644 0.000000 4 8 0 1.080486 1.035617 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5323378 4.6206713 3.4445245 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 112.8454341534 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 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: 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') 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. 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) = -367.488764124 A.U. after 10 cycles Convg = 0.5253D-08 -V/T = 2.0024 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 -0.000083187 -0.000000123 -0.000000004 2 7 -0.000519802 0.000001053 0.000000037 3 8 0.000301628 0.000645843 0.000022554 4 8 0.000301361 -0.000646772 -0.000022587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646772 RMS 0.000328552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000907916 RMS 0.000476187 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-04 DEPred=-3.24D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 7.18D-02 DXNew= 7.8930D-01 2.1546D-01 Trust test= 1.25D+00 RLast= 7.18D-02 DXMaxT set to 4.69D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09620 R2 -0.04505 0.96837 R3 -0.04506 -0.08321 0.96833 A1 -0.00123 0.00066 0.00066 0.25065 A2 -0.00122 0.00068 0.00067 0.00065 0.25065 A3 0.00245 -0.00134 -0.00134 -0.00129 -0.00130 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25259 D1 0.00000 0.03949 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03949 0.09104 0.25000 0.25392 0.89026 Eigenvalues --- 1.05156 RFO step: Lambda=-5.27315872D-06 EMin= 3.94919423D-02 Quartic linear search produced a step of -0.00682. Iteration 1 RMS(Cart)= 0.00194122 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.20D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16076 -0.00008 -0.00045 -0.00017 -0.00062 4.16014 R2 2.34535 0.00041 -0.00012 0.00057 0.00044 2.34579 R3 2.34535 0.00042 -0.00012 0.00057 0.00044 2.34579 A1 2.08522 -0.00045 -0.00004 -0.00176 -0.00179 2.08343 A2 2.08521 -0.00045 -0.00004 -0.00176 -0.00180 2.08341 A3 2.11275 0.00091 0.00008 0.00351 0.00359 2.11634 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.001941 0.001200 NO Predicted change in Energy=-2.651650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 2.620775 -1.743371 -0.091366 2 7 0 0.419325 -1.743368 -0.091366 3 8 0 -0.189518 -0.662254 -0.053611 4 8 0 -0.189502 -2.824491 -0.129122 --------------------------------------------------------------------- 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 -0.000013 -1.775727 0.000000 2 7 0 0.000000 0.425723 0.000000 3 8 0 -1.081769 1.034574 0.000000 4 8 0 1.081786 1.034543 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4998631 4.6270293 3.4459443 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 112.8361914083 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 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: 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') 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 8 cycles Convg = 0.6145D-08 -V/T = 2.0024 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 -0.000031325 -0.000000149 -0.000000005 2 7 0.000338044 0.000000813 0.000000028 3 8 -0.000153325 -0.000202198 -0.000007061 4 8 -0.000153393 0.000201534 0.000007038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338044 RMS 0.000142564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000363935 RMS 0.000177273 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.63D-06 DEPred=-2.65D-06 R= 6.17D-01 SS= 1.41D+00 RLast= 4.48D-03 DXNew= 7.8930D-01 1.3450D-02 Trust test= 6.17D-01 RLast= 4.48D-03 DXMaxT set to 4.69D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09302 R2 -0.03684 0.96244 R3 -0.03684 -0.08920 0.96228 A1 -0.00359 -0.00981 -0.00976 0.26685 A2 -0.00359 -0.00974 -0.00969 0.01680 0.26675 A3 0.00718 0.01955 0.01945 -0.03365 -0.03355 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.31720 D1 0.00000 0.03949 ITU= 1 1 1 0 Eigenvalues --- 0.03949 0.08909 0.25000 0.34918 0.87870 Eigenvalues --- 1.05156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.55453707D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72341 0.27659 Iteration 1 RMS(Cart)= 0.00048736 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.79D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.16014 -0.00003 0.00017 -0.00046 -0.00029 4.15985 R2 2.34579 -0.00010 -0.00012 0.00003 -0.00009 2.34570 R3 2.34579 -0.00010 -0.00012 0.00003 -0.00009 2.34570 A1 2.08343 0.00018 0.00050 0.00002 0.00051 2.08394 A2 2.08341 0.00018 0.00050 0.00001 0.00051 2.08392 A3 2.11634 -0.00036 -0.00099 -0.00003 -0.00102 2.11532 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 0.000669 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-2.927200D-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) 119.3707 -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 2.620775 -1.743371 -0.091366 2 7 0 0.419325 -1.743368 -0.091366 3 8 0 -0.189518 -0.662254 -0.053611 4 8 0 -0.189502 -2.824491 -0.129122 --------------------------------------------------------------------- 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 -0.000013 -1.775727 0.000000 2 7 0 0.000000 0.425723 0.000000 3 8 0 -1.081769 1.034574 0.000000 4 8 0 1.081786 1.034543 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4998631 4.6270293 3.4459443 ********************************************************************** 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 4.87200 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 8.292620 -0.108566 4 O -0.009972 0.164819 -0.108566 8.292624 Mulliken atomic charges: 1 1 Na 0.682502 2 N -0.004694 3 O -0.338904 4 O -0.338904 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.682502 2 N -0.004694 3 O -0.338904 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= -0.0003 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= 1.128361914083D+02 E-N=-1.101963619889D+03 KE= 3.666222674284D+02 Symmetry A' KE= 3.461929864904D+02 Symmetry A" KE= 2.042928093802D+01 1|1|UNPC-CHWS-LAP20|FOpt|RB3LYP|6-311G(d)|N1Na1O2|CHC08|11-Mar-2011|0| |# opt b3lyp/6-311g(d) geom=connectivity||NaNO2 Optimisation||0,1|Na,2 .620775443,-1.743370742,-0.0913661165|N,0.4193251356,-1.7433681519,-0. 0913664181|O,-0.1895177767,-0.6622542615,-0.0536114664|O,-0.1895016618 ,-2.8244912126,-0.1291219069||Version=IA32W-G09RevB.01|State=1-A'|HF=- 367.4887658|RMSD=6.145e-009|RMSF=1.426e-004|Dipole=3.8777092,0.000002, 0.0000008|Quadrupole=5.816857,-5.2272722,-0.5895848,0.0000133,0.000001 6,-0.1621568|PG=CS [SG(N1Na1O2)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 13:41:45 2011.