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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Mar-2011 ****************************************** %chk=F:\Computational Lab\Module 2\4. Mini Project\naono_optimisation_c1_symmetr y.chk ---------------------------------------------- # opt=cartesian b3lyp/6-311g(d) geom=cartesian ---------------------------------------------- 1/10=7,14=-1,18=10,26=3,29=1,38=1/1,3; 2/12=2,17=6,18=5,29=1,40=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; 7/7=1,29=1/1,2,3,16; 1/10=7,14=-1,18=10,29=1/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/7=1/1,2,3,16; 1/14=-1,18=10,29=1/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1,12=1/99; ------------------------------ NaONO Optimisation C1 Symmetry ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na 0.00016 -1.45476 0. O 1.06811 0.49203 0. N -0.00018 1.16197 0. O -1.07217 0.49155 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 22 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000155 -1.454763 0.000000 2 8 0 1.068109 0.492032 0.000000 3 7 0 -0.000179 1.161967 0.000000 4 8 0 -1.072166 0.491546 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.220482 0.000000 3 N 2.616730 1.260973 0.000000 4 O 2.222159 2.140276 1.264367 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 -0.002051 -1.454762 0.000000 2 8 0 -1.068728 0.492734 0.000000 3 7 0 0.000000 1.161967 0.000000 4 8 0 1.071548 0.490842 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7951105 6.7144460 4.5162617 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 120.2618762913 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) = -367.525939854 A.U. after 11 cycles Convg = 0.5167D-08 -V/T = 2.0025 ********************************************************************** 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 -- -38.47207 -19.10287 -19.10190 -14.42094 -2.23249 Alpha occ. eigenvalues -- -1.17333 -1.17032 -1.16837 -1.13428 -0.96528 Alpha occ. eigenvalues -- -0.58497 -0.45853 -0.43760 -0.43093 -0.27197 Alpha occ. eigenvalues -- -0.25383 -0.21355 Alpha virt. eigenvalues -- -0.06542 -0.02426 0.00273 0.00418 0.02433 Alpha virt. eigenvalues -- 0.04947 0.06361 0.06719 0.11314 0.29734 Alpha virt. eigenvalues -- 0.33857 0.34512 0.35085 0.35251 0.37388 Alpha virt. eigenvalues -- 0.37891 0.39584 0.50373 0.52109 0.64574 Alpha virt. eigenvalues -- 0.64837 0.65606 0.85537 0.87077 0.87808 Alpha virt. eigenvalues -- 0.88723 0.95513 1.04074 1.15461 1.42718 Alpha virt. eigenvalues -- 1.53190 1.80927 1.85276 1.87640 2.01529 Alpha virt. eigenvalues -- 2.35812 2.36792 2.84141 2.86374 2.89046 Alpha virt. eigenvalues -- 2.92980 3.01172 3.09636 3.27781 3.32214 Alpha virt. eigenvalues -- 3.45026 3.66366 3.75988 4.08793 4.37291 Alpha virt. eigenvalues -- 4.40412 4.47831 4.65624 4.83894 4.90026 Alpha virt. eigenvalues -- 4.95099 5.02092 5.41339 6.04085 35.28173 Alpha virt. eigenvalues -- 49.85121 49.88989 96.20415 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.215494 0.085653 0.003298 0.086108 2 O 0.085653 8.272932 0.168030 -0.126866 3 N 0.003298 0.168030 6.467674 0.168536 4 O 0.086108 -0.126866 0.168536 8.274379 Mulliken atomic charges: 1 1 Na 0.609446 2 O -0.399750 3 N 0.192461 4 O -0.402158 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.609446 2 O -0.399750 3 N 0.192461 4 O -0.402158 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 242.0821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0314 Y= -7.3645 Z= 0.0000 Tot= 7.3645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2968 YY= -13.9656 ZZ= -20.5365 XY= 0.0089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6972 YY= 6.6340 ZZ= 0.0631 XY= 0.0089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0900 YYY= -37.2647 ZZZ= 0.0000 XYY= -0.0481 XXY= -8.5411 XXZ= 0.0000 XZZ= -0.0243 YZZ= -5.7358 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.9144 YYYY= -113.2702 ZZZZ= -19.2029 XXXY= -0.0404 XXXZ= 0.0000 YYYX= -0.0020 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.5725 XXZZ= -20.2758 YYZZ= -23.5515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0095 N-N= 1.202618762913D+02 E-N=-1.116635374064D+03 KE= 3.665944948232D+02 Symmetry A' KE= 3.461515423820D+02 Symmetry A" KE= 2.044295244121D+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 -0.000135386 0.000178435 0.000000000 2 8 -0.001204405 0.000111683 0.000000000 3 7 -0.002114515 -0.001477601 0.000000000 4 8 0.003454307 0.001187483 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454307 RMS 0.001338845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.08428 Y1 0.00002 0.20860 Z1 0.00000 0.00000 0.02661 X2 -0.05518 -0.00788 0.00000 0.68354 Y2 -0.06859 -0.07267 0.00000 -0.26507 0.37785 Z2 0.00000 0.00000 -0.01136 0.00000 0.00000 X3 0.02592 0.00000 0.00000 -0.60509 0.34741 Y3 0.00011 -0.06362 0.00000 0.25918 -0.34002 Z3 0.00000 0.00000 -0.00391 0.00000 0.00000 X4 -0.05502 0.00786 0.00000 -0.02326 -0.01375 Y4 0.06847 -0.07232 0.00000 0.01378 0.03483 Z4 0.00000 0.00000 -0.01134 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.02594 X3 0.00000 1.17639 Y3 0.00000 -0.00525 0.73914 Z3 -0.04044 0.00000 0.00000 0.08465 X4 0.00000 -0.59722 -0.25403 0.00000 0.67550 Y4 0.00000 -0.34216 -0.33550 0.00000 0.25991 Z4 0.02586 0.00000 0.00000 -0.04030 0.00000 Y4 Z4 Y4 0.37299 Z4 0.00000 0.02578 ITU= 0 Eigenvalues --- 0.12581 0.26268 0.27453 0.41443 1.36910 Eigenvalues --- 1.99154 RFO step: Lambda=-1.96276748D-05 EMin= 1.25814772D-01 ClnCor: largest displacement from symmetrization is 2.61D-18 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 1. TrRot= -0.000001 0.000016 0.000000 -0.000007 0.000000 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00029 -0.00014 0.00000 -0.00032 -0.00036 -0.00007 Y1 -2.74910 0.00018 0.00000 0.00042 0.00043 -2.74867 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.01843 -0.00120 0.00000 -0.00278 -0.00277 2.01566 Y2 0.92981 0.00011 0.00000 -0.00030 -0.00031 0.92950 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.00034 -0.00211 0.00000 -0.00110 -0.00107 -0.00141 Y3 2.19580 -0.00148 0.00000 0.00016 0.00017 2.19597 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.02610 0.00345 0.00000 0.00419 0.00421 -2.02189 Y4 0.92889 0.00119 0.00000 -0.00034 -0.00029 0.92859 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003454 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.004207 0.001800 NO RMS Displacement 0.001502 0.001200 NO Predicted change in Energy=-9.813808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000036 -1.454533 0.000000 2 8 0 1.066643 0.491868 0.000000 3 7 0 -0.000746 1.162058 0.000000 4 8 0 -1.069940 0.491389 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.219523 0.000000 3 N 2.616591 1.260347 0.000000 4 O 2.220655 2.136583 1.262130 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 -0.001149 -1.454551 0.000000 2 8 0 -1.067501 0.492030 0.000000 3 7 0 0.000000 1.162040 0.000000 4 8 0 1.069081 0.491192 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8428560 6.7159975 4.5220706 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 120.3665124383 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) = -367.525951700 A.U. after 8 cycles Convg = 0.9390D-08 -V/T = 2.0025 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 -0.000079921 0.000024206 0.000000000 2 8 0.000294124 0.000024479 0.000000000 3 7 -0.001136028 -0.000639700 0.000000000 4 8 0.000921825 0.000591015 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136028 RMS 0.000499409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -1.18D-05 DEPred=-9.81D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 5.20D-03 DXNew= 5.0454D-01 1.5608D-02 Trust test= 1.21D+00 RLast= 5.20D-03 DXMaxT set to 3.00D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.08320 Y1 0.00082 0.20822 Z1 0.00000 0.00000 0.02661 X2 -0.05732 -0.00900 0.00000 0.71367 Y2 -0.06889 -0.07272 0.00000 -0.26213 0.37813 Z2 0.00000 0.00000 -0.01136 0.00000 0.00000 X3 0.01673 0.00959 0.00000 -0.65743 0.34137 Y3 -0.00392 -0.05857 0.00000 0.22549 -0.34377 Z3 0.00000 0.00000 -0.00391 0.00000 0.00000 X4 -0.04262 -0.00141 0.00000 0.00107 -0.01035 Y4 0.07199 -0.07692 0.00000 0.04565 0.03836 Z4 0.00000 0.00000 -0.01134 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.02594 X3 0.00000 1.13138 Y3 0.00000 -0.01432 0.74320 Z3 -0.04044 0.00000 0.00000 0.08465 X4 0.00000 -0.49068 -0.20724 0.00000 0.53223 Y4 0.00000 -0.33664 -0.34086 0.00000 0.21899 Z4 0.02586 0.00000 0.00000 -0.04030 0.00000 Y4 Z4 Y4 0.37943 Z4 0.00000 0.02578 ITU= 1 0 Eigenvalues --- 0.12581 0.25937 0.27449 0.40740 1.28394 Eigenvalues --- 1.93839 RFO step: Lambda=-1.28871596D-06 EMin= 1.25811288D-01 ClnCor: largest displacement from symmetrization is 1.32D-19 for atom 3. Quartic linear search produced a step of 0.25608. ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 4. TrRot= -0.000003 0.000011 0.000000 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00007 -0.00008 -0.00009 -0.00017 -0.00029 -0.00035 Y1 -2.74867 0.00002 0.00011 0.00001 0.00013 -2.74854 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.01566 0.00029 -0.00071 0.00086 0.00015 2.01581 Y2 0.92950 0.00002 -0.00008 0.00035 0.00027 0.92976 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.00141 -0.00114 -0.00027 -0.00043 -0.00070 -0.00211 Y3 2.19597 -0.00064 0.00004 -0.00064 -0.00059 2.19539 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.02189 0.00092 0.00108 -0.00025 0.00083 -2.02106 Y4 0.92859 0.00059 -0.00008 0.00024 0.00019 0.92878 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-9.607914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000188 -1.454464 0.000000 2 8 0 1.066723 0.492010 0.000000 3 7 0 -0.001115 1.161748 0.000000 4 8 0 -1.069501 0.491487 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.219698 0.000000 3 N 2.616212 1.260486 0.000000 4 O 2.220396 2.136224 1.261229 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 -0.000543 -1.454497 0.000000 2 8 0 -1.067739 0.491821 0.000000 3 7 0 0.000000 1.161715 0.000000 4 8 0 1.068485 0.491612 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8475041 6.7169728 4.5230087 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 120.3863837434 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) = -367.525953092 A.U. after 8 cycles Convg = 0.3440D-08 -V/T = 2.0025 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 -0.000041073 -0.000002281 0.000000000 2 8 0.000276229 -0.000065549 0.000000000 3 7 -0.000484240 -0.000095353 0.000000000 4 8 0.000249083 0.000163183 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484240 RMS 0.000185863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 DE= -1.39D-06 DEPred=-9.61D-07 R= 1.45D+00 SS= 1.41D+00 RLast= 1.32D-03 DXNew= 5.0454D-01 3.9617D-03 Trust test= 1.45D+00 RLast= 1.32D-03 DXMaxT set to 3.00D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.07818 Y1 0.00041 0.21006 Z1 0.00000 0.00000 0.02661 X2 -0.02114 -0.02900 0.00000 0.73322 Y2 -0.07158 -0.06913 0.00000 -0.28903 0.38632 Z2 0.00000 0.00000 -0.01136 0.00000 0.00000 X3 -0.03907 0.03205 0.00000 -0.58342 0.36704 Y3 -0.02380 -0.05286 0.00000 0.27980 -0.34290 Z3 0.00000 0.00000 -0.00391 0.00000 0.00000 X4 -0.01796 -0.00346 0.00000 -0.12866 -0.00642 Y4 0.09498 -0.08808 0.00000 0.03822 0.02571 Z4 0.00000 0.00000 -0.01134 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.02594 X3 0.00000 0.88425 Y3 0.00000 -0.14107 0.69280 Z3 -0.04044 0.00000 0.00000 0.08465 X4 0.00000 -0.26176 -0.11493 0.00000 0.40838 Y4 0.00000 -0.25801 -0.29704 0.00000 0.12482 Z4 0.02586 0.00000 0.00000 -0.04030 0.00000 Y4 Z4 Y4 0.35941 Z4 0.00000 0.02578 ITU= 1 1 0 Eigenvalues --- 0.12582 0.23026 0.27420 0.46962 1.03218 Eigenvalues --- 1.74108 RFO step: Lambda=-1.05252082D-07 EMin= 1.25815275D-01 ClnCor: largest displacement from symmetrization is 5.59D-20 for atom 2. Quartic linear search produced a step of 0.45685. ClnCor: largest displacement from symmetrization is 9.49D-16 for atom 2. TrRot= -0.000004 -0.000002 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00035 -0.00004 -0.00013 -0.00010 -0.00024 -0.00059 Y1 -2.74854 0.00000 0.00006 -0.00002 0.00004 -2.74850 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.01581 0.00028 0.00007 0.00028 0.00035 2.01616 Y2 0.92976 -0.00007 0.00012 0.00006 0.00017 0.92994 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.00211 -0.00048 -0.00032 -0.00009 -0.00041 -0.00252 Y3 2.19539 -0.00010 -0.00027 0.00006 -0.00021 2.19518 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.02106 0.00025 0.00038 -0.00008 0.00030 -2.02076 Y4 0.92878 0.00016 0.00008 -0.00009 0.00000 0.92877 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.822634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000314 -1.454444 0.000000 2 8 0 1.066906 0.492102 0.000000 3 7 0 -0.001331 1.161639 0.000000 4 8 0 -1.069341 0.491485 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.219911 0.000000 3 N 2.616083 1.260718 0.000000 4 O 2.220239 2.136248 1.260854 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 -0.000156 -1.454482 0.000000 2 8 0 -1.068017 0.491713 0.000000 3 7 0 0.000000 1.161601 0.000000 4 8 0 1.068231 0.491799 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8472026 6.7172794 4.5231156 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 120.3891316857 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) = -367.525953316 A.U. after 7 cycles Convg = 0.7069D-08 -V/T = 2.0025 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 -0.000014397 -0.000005975 0.000000000 2 8 0.000100476 -0.000041637 0.000000000 3 7 -0.000096756 0.000054855 0.000000000 4 8 0.000010677 -0.000007242 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100476 RMS 0.000045285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 22 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 4 DE= -2.24D-07 DEPred=-1.82D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.14D-04 DXMaxT set to 3.00D-01 The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.08315 Y1 -0.00408 0.21259 Z1 0.00000 0.00000 0.02661 X2 0.00063 -0.03436 0.00000 0.69407 Y2 -0.08318 -0.06321 0.00000 -0.29881 0.40273 Z2 0.00000 0.00000 -0.01136 0.00000 0.00000 X3 -0.05224 0.02985 0.00000 -0.51224 0.36317 Y3 -0.01336 -0.06044 0.00000 0.30958 -0.36301 Z3 0.00000 0.00000 -0.00391 0.00000 0.00000 X4 -0.03154 0.00859 0.00000 -0.18246 0.01882 Y4 0.10062 -0.08894 0.00000 0.02359 0.02350 Z4 0.00000 0.00000 -0.01134 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.02594 X3 0.00000 0.80718 Y3 0.00000 -0.15532 0.71278 Z3 -0.04044 0.00000 0.00000 0.08465 X4 0.00000 -0.24270 -0.14090 0.00000 0.45670 Y4 0.00000 -0.23770 -0.28933 0.00000 0.11349 Z4 0.02586 0.00000 0.00000 -0.04030 0.00000 Y4 Z4 Y4 0.35478 Z4 0.00000 0.02578 ITU= 0 1 1 0 Eigenvalues --- 0.12582 0.23709 0.27469 0.50019 1.02293 Eigenvalues --- 1.68375 RFO step: Lambda=-1.28677318D-08 EMin= 1.25816697D-01 ClnCor: largest displacement from symmetrization is 1.91D-19 for atom 3. Quartic linear search produced a step of 0.19227. ClnCor: largest displacement from symmetrization is 1.90D-15 for atom 4. TrRot= -0.000002 -0.000002 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00059 -0.00001 -0.00005 -0.00003 -0.00008 -0.00068 Y1 -2.74850 -0.00001 0.00001 -0.00002 -0.00001 -2.74852 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.01616 0.00010 0.00007 0.00006 0.00013 2.01629 Y2 0.92994 -0.00004 0.00003 0.00001 0.00004 0.92998 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -0.00252 -0.00010 -0.00008 0.00000 -0.00008 -0.00260 Y3 2.19518 0.00005 -0.00004 0.00007 0.00003 2.19520 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.02076 0.00001 0.00006 -0.00002 0.00004 -2.02073 Y4 0.92877 -0.00001 0.00000 -0.00005 -0.00006 0.92872 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-9.635213D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000314 -1.454444 0.000000 2 8 0 1.066906 0.492102 0.000000 3 7 0 -0.001331 1.161639 0.000000 4 8 0 -1.069341 0.491485 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 O 2.219911 0.000000 3 N 2.616083 1.260718 0.000000 4 O 2.220239 2.136248 1.260854 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 -0.000156 -1.454482 0.000000 2 8 0 -1.068017 0.491713 0.000000 3 7 0 0.000000 1.161601 0.000000 4 8 0 1.068231 0.491799 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.8472026 6.7172794 4.5231156 ********************************************************************** 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 -- -38.47193 -19.10208 -19.10204 -14.42066 -2.23237 Alpha occ. eigenvalues -- -1.17343 -1.17020 -1.16825 -1.13550 -0.96590 Alpha occ. eigenvalues -- -0.58459 -0.45877 -0.43833 -0.43149 -0.27197 Alpha occ. eigenvalues -- -0.25357 -0.21331 Alpha virt. eigenvalues -- -0.06538 -0.02375 0.00274 0.00440 0.02436 Alpha virt. eigenvalues -- 0.04948 0.06369 0.06721 0.11319 0.29939 Alpha virt. eigenvalues -- 0.33970 0.34515 0.35116 0.35260 0.37422 Alpha virt. eigenvalues -- 0.37900 0.39591 0.50448 0.52163 0.64555 Alpha virt. eigenvalues -- 0.64856 0.65602 0.85579 0.87094 0.87782 Alpha virt. eigenvalues -- 0.88649 0.95537 1.04094 1.15533 1.42758 Alpha virt. eigenvalues -- 1.53155 1.80930 1.85282 1.87624 2.01582 Alpha virt. eigenvalues -- 2.36113 2.36926 2.84140 2.86377 2.89100 Alpha virt. eigenvalues -- 2.93032 3.01352 3.09817 3.28045 3.32487 Alpha virt. eigenvalues -- 3.45360 3.66716 3.76151 4.08908 4.37528 Alpha virt. eigenvalues -- 4.40429 4.47865 4.65640 4.83946 4.90118 Alpha virt. eigenvalues -- 4.95096 5.02329 5.41711 6.04491 35.28511 Alpha virt. eigenvalues -- 49.85198 49.89232 96.20439 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.215968 0.085891 0.003281 0.085909 2 O 0.085891 8.274675 0.168452 -0.128075 3 N 0.003281 0.168452 6.466777 0.168497 4 O 0.085909 -0.128075 0.168497 8.274670 Mulliken atomic charges: 1 1 Na 0.608951 2 O -0.400943 3 N 0.192994 4 O -0.401001 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.608951 2 O -0.400943 3 N 0.192994 4 O -0.401001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 241.7692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0016 Y= -7.3606 Z= 0.0000 Tot= 7.3606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2837 YY= -13.9684 ZZ= -20.5312 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6893 YY= 6.6260 ZZ= 0.0632 XY= 0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0050 YYY= -37.2324 ZZZ= 0.0000 XYY= -0.0033 XXY= -8.5298 XXZ= 0.0000 XZZ= -0.0012 YZZ= -5.7269 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6007 YYYY= -113.2583 ZZZZ= -19.1978 XXXY= -0.0071 XXXZ= 0.0000 YYYX= -0.0037 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.5084 XXZZ= -20.2248 YYZZ= -23.5433 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0019 N-N= 1.203891316857D+02 E-N=-1.116897676048D+03 KE= 3.666061734444D+02 Symmetry A' KE= 3.461612606123D+02 Symmetry A" KE= 2.044491283217D+01 1|1|UNPC-CHWS-LAP20|FOpt|RB3LYP|6-311G(d)|N1Na1O2|CHC08|14-Mar-2011|0| |# opt=cartesian b3lyp/6-311g(d) geom=cartesian||NaONO Optimisation C1 Symmetry||0,1|Na,-0.0003140595,-1.4544442121,0.|O,1.0669061693,0.4921 024219,0.|N,-0.0013311364,1.1616386973,0.|O,-1.0693414734,0.4914850928 ,0.||Version=IA32W-G09RevB.01|State=1-A'|HF=-367.5259533|RMSD=7.069e-0 09|RMSF=4.529e-005|Dipole=0.0015783,-2.8958899,0.|Quadrupole=-4.973298 8,4.9262971,0.0470016,-0.0037141,0.,0.|PG=CS [SG(N1Na1O2)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 14:39:28 2011.