Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254273/Gau-3683.inp" -scrdir="/scratch/webmo-13362/254273/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 13-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=1,6=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -- ON -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N O 1 B1 Variables: B1 1.1544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1544 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 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.154400 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.615680 2 8 0 0.000000 0.000000 0.538720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.7915405 50.7915405 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.6704120591 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 1.32D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=992031. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -129.888118716 A.U. after 16 cycles NFock= 16 Conv=0.15D-08 -V/T= 2.0087 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (PI) (SG) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (SG) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.29227 -14.47754 -1.24548 -0.68621 -0.53289 Alpha occ. eigenvalues -- -0.50656 -0.48228 -0.21391 Alpha virt. eigenvalues -- -0.10330 0.31801 0.62291 0.62572 0.63597 Alpha virt. eigenvalues -- 0.66178 0.79099 0.87989 0.88927 1.32761 Alpha virt. eigenvalues -- 1.47074 1.47290 1.51053 1.51062 1.91227 Alpha virt. eigenvalues -- 1.91453 2.38138 2.56622 2.56807 2.80192 Alpha virt. eigenvalues -- 3.27175 3.55776 Beta occ. eigenvalues -- -19.28216 -14.46243 -1.22371 -0.64945 -0.49637 Beta occ. eigenvalues -- -0.45952 -0.45799 Beta virt. eigenvalues -- -0.08695 -0.04431 0.33257 0.64162 0.64558 Beta virt. eigenvalues -- 0.67486 0.67500 0.79811 0.89411 0.91660 Beta virt. eigenvalues -- 1.33884 1.50325 1.50329 1.51445 1.54544 Beta virt. eigenvalues -- 1.95120 1.95129 2.40266 2.57392 2.60511 Beta virt. eigenvalues -- 2.81297 3.29777 3.57542 Condensed to atoms (all electrons): 1 2 1 N 6.610223 0.279597 2 O 0.279597 7.830583 Atomic-Atomic Spin Densities. 1 2 1 N 0.935294 -0.237811 2 O -0.237811 0.540328 Mulliken charges and spin densities: 1 2 1 N 0.110180 0.697483 2 O -0.110180 0.302517 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.110180 0.697483 2 O -0.110180 0.302517 Electronic spatial extent (au): = 40.8577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0988 Tot= 0.0988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4948 YY= -9.4319 ZZ= -11.1315 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 0.9208 ZZ= -0.7788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5540 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8463 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4653 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9100 YYYY= -6.6551 ZZZZ= -29.5392 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4275 XXZZ= -6.5325 YYZZ= -5.6844 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.567041205911D+01 E-N=-3.565019964154D+02 KE= 1.287717832903D+02 Symmetry A1 KE= 1.178837077718D+02 Symmetry A2 KE= 1.968005849800D-35 Symmetry B1 KE= 6.745192047891D+00 Symmetry B2 KE= 4.142883470610D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05551 17.93438 6.39943 5.98227 2 O(17) 0.05224 -31.66648 -11.29939 -10.56280 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.793955 -0.883481 -0.910475 2 Atom 1.717802 -0.923672 -0.794129 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9105 -35.115 -12.530 -11.713 0.0000 0.0000 1.0000 1 N(14) Bbb -0.8835 -34.074 -12.158 -11.366 0.0000 1.0000 0.0000 Bcc 1.7940 69.189 24.688 23.079 1.0000 0.0000 0.0000 Baa -0.9237 66.836 23.849 22.294 0.0000 1.0000 0.0000 2 O(17) Bbb -0.7941 57.463 20.504 19.167 0.0000 0.0000 1.0000 Bcc 1.7178 -124.299 -44.353 -41.462 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 -0.009261363 2 8 0.000000000 0.000000000 0.009261363 ------------------------------------------------------------------- Cartesian Forces: Max 0.009261363 RMS 0.005347050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009261363 RMS 0.009261363 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 R1 1.31530 ITU= 0 Eigenvalues --- 1.31530 RFO step: Lambda=-6.52086046D-05 EMin= 1.31529560D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00497869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18150 0.00926 0.00000 0.00704 0.00704 2.18854 Item Value Threshold Converged? Maximum Force 0.009261 0.000450 NO RMS Force 0.009261 0.000300 NO Maximum Displacement 0.003520 0.001800 NO RMS Displacement 0.004979 0.001200 NO Predicted change in Energy=-3.260592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.001863 2 8 0 0.000000 0.000000 1.156263 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.617667 2 8 0 0.000000 0.000000 0.540459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.4652552 50.4652552 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.5878257225 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 1.33D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/254273/Gau-3684.chk" 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (?A) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (?A) (?B) (?A) (SG) (SG) (?A) (?A) (?B) (SG) (SG) (SG) (?A) (?B) (PI) (PI) (PI) (?C) (?C) (PI) (PI) (PI) (?C) (?C) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=992031. 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. SCF Done: E(UB3LYP) = -129.888155529 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0088 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 -0.001231970 2 8 0.000000000 0.000000000 0.001231970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231970 RMS 0.000711278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001231970 RMS 0.001231970 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= -3.68D-05 DEPred=-3.26D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-03 DXNew= 5.0454D-01 2.1123D-02 Trust test= 1.13D+00 RLast= 7.04D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.14039 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.14039 RFO step: Lambda= 0.00000000D+00 EMin= 1.14038816D+00 Quartic linear search produced a step of 0.15588. Iteration 1 RMS(Cart)= 0.00077608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18854 0.00123 0.00110 0.00000 0.00110 2.18964 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-6.652840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.002153 2 8 0 0.000000 0.000000 1.156553 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.617977 2 8 0 0.000000 0.000000 0.540730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.4146771 50.4146771 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.5749999928 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 1.34D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/254273/Gau-3684.chk" 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (?A) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (?A) (?B) (?A) (SG) (SG) (?A) (?A) (?B) (SG) (SG) (SG) (?A) (?B) (PI) (PI) (PI) (?C) (?C) (PI) (PI) (PI) (?C) (?C) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=992031. 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. SCF Done: E(UB3LYP) = -129.888156204 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0088 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 0.000000042 2 8 0.000000000 0.000000000 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000042 RMS 0.000000024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000042 RMS 0.000000042 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 3 DE= -6.76D-07 DEPred=-6.65D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.14039 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 1.14039 RFO step: Lambda= 0.00000000D+00 EMin= 1.14038816D+00 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18964 0.00000 0.00000 0.00000 0.00000 2.18964 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-7.790478D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.002153 2 8 0 0.000000 0.000000 1.156553 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.617977 2 8 0 0.000000 0.000000 0.540730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.4146771 50.4146771 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (PI) (SG) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (SG) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.29240 -14.47855 -1.24220 -0.68704 -0.53135 Alpha occ. eigenvalues -- -0.50491 -0.48206 -0.21562 Alpha virt. eigenvalues -- -0.10501 0.31492 0.62321 0.62357 0.63635 Alpha virt. eigenvalues -- 0.65995 0.79163 0.87990 0.88925 1.32498 Alpha virt. eigenvalues -- 1.47232 1.47448 1.50763 1.50770 1.91011 Alpha virt. eigenvalues -- 1.91236 2.37568 2.56197 2.56380 2.79698 Alpha virt. eigenvalues -- 3.27024 3.55477 Beta occ. eigenvalues -- -19.28232 -14.46341 -1.22038 -0.65016 -0.49474 Beta occ. eigenvalues -- -0.45793 -0.45792 Beta virt. eigenvalues -- -0.08865 -0.04597 0.32974 0.63907 0.64602 Beta virt. eigenvalues -- 0.67318 0.67547 0.79868 0.89404 0.91651 Beta virt. eigenvalues -- 1.33614 1.50495 1.50498 1.51152 1.54244 Beta virt. eigenvalues -- 1.94897 1.94906 2.39702 2.56965 2.60084 Beta virt. eigenvalues -- 2.80803 3.29631 3.57241 Condensed to atoms (all electrons): 1 2 1 N 6.609274 0.278858 2 O 0.278858 7.833010 Atomic-Atomic Spin Densities. 1 2 1 N 0.933139 -0.234803 2 O -0.234803 0.536467 Mulliken charges and spin densities: 1 2 1 N 0.111868 0.698336 2 O -0.111868 0.301664 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.111868 0.698336 2 O -0.111868 0.301664 Electronic spatial extent (au): = 41.0003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0887 Tot= 0.0887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5022 YY= -9.4409 ZZ= -11.1281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1451 YY= 0.9161 ZZ= -0.7710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5515 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8439 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9181 YYYY= -6.6675 ZZZZ= -29.6880 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4309 XXZZ= -6.5589 YYZZ= -5.7106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.557499999280D+01 E-N=-3.563026974305D+02 KE= 1.287531635738D+02 Symmetry A1 KE= 1.178715136307D+02 Symmetry A2 KE= 1.968804074832D-35 Symmetry B1 KE= 6.741784927186D+00 Symmetry B2 KE= 4.139865015830D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05600 18.09494 6.45673 6.03582 2 O(17) 0.05226 -31.67885 -11.30380 -10.56693 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.796236 -0.883837 -0.912399 2 Atom 1.715702 -0.923407 -0.792295 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9124 -35.189 -12.556 -11.738 0.0000 0.0000 1.0000 1 N(14) Bbb -0.8838 -34.088 -12.163 -11.370 0.0000 1.0000 0.0000 Bcc 1.7962 69.277 24.720 23.108 1.0000 0.0000 0.0000 Baa -0.9234 66.817 23.842 22.288 0.0000 1.0000 0.0000 2 O(17) Bbb -0.7923 57.330 20.457 19.123 0.0000 0.0000 1.0000 Bcc 1.7157 -124.147 -44.299 -41.411 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- B after Tr= 0.000000 0.000000 -0.000271 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N O,1,B1 Variables: B1=1.15870669 1\1\GINC-COMPUTE-0-2\FOpt\UB3LYP\6-31G(d)\N1O1(2)\BESSELMAN\13-Apr-201 8\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\ON\\0,2\N,0.,0.,-0. 0021533468\O,0.,0.,1.1565533468\\Version=EM64L-G09RevD.01\HF=-129.8881 562\S2=0.752535\S2-1=0.\S2A=0.750004\RMSD=2.026e-09\RMSF=2.434e-08\Dip ole=0.,0.,0.0348804\Quadrupole=-0.1078997,0.6811342,-0.5732345,0.,0.,0 .\PG=C*V [C*(N1O1)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 35.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:13:47 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/254273/Gau-3684.chk" -- ON -- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. N,0,0.,0.,-0.0021533468 O,0,0.,0.,1.1565533468 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1587 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.002153 2 8 0 0.000000 0.000000 1.156553 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.617977 2 8 0 0.000000 0.000000 0.540730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 50.4146771 50.4146771 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.5749999928 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 1.34D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/254273/Gau-3684.chk" 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (PI) (SG) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (SG) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=992031. 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. SCF Done: E(UB3LYP) = -129.888156204 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0088 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 8 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 8 NOB= 7 NVA= 22 NVB= 23 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=969495. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.74D-15 1.11D-08 XBig12= 2.40D+01 2.67D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.74D-15 1.11D-08 XBig12= 1.44D+01 1.35D+00. 6 vectors produced by pass 2 Test12= 3.74D-15 1.11D-08 XBig12= 2.93D-01 3.31D-01. 6 vectors produced by pass 3 Test12= 3.74D-15 1.11D-08 XBig12= 1.20D-02 3.84D-02. 6 vectors produced by pass 4 Test12= 3.74D-15 1.11D-08 XBig12= 2.29D-04 4.86D-03. 6 vectors produced by pass 5 Test12= 3.74D-15 1.11D-08 XBig12= 7.60D-06 6.81D-04. 6 vectors produced by pass 6 Test12= 3.74D-15 1.11D-08 XBig12= 7.62D-08 7.25D-05. 3 vectors produced by pass 7 Test12= 3.74D-15 1.11D-08 XBig12= 3.24D-10 5.39D-06. 1 vectors produced by pass 8 Test12= 3.74D-15 1.11D-08 XBig12= 1.62D-12 4.33D-07. 1 vectors produced by pass 9 Test12= 3.74D-15 1.11D-08 XBig12= 4.26D-15 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 47 with 6 vectors. Isotropic polarizability for W= 0.000000 7.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (PI) (SG) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (SG) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -19.29240 -14.47855 -1.24220 -0.68704 -0.53135 Alpha occ. eigenvalues -- -0.50491 -0.48206 -0.21562 Alpha virt. eigenvalues -- -0.10501 0.31492 0.62321 0.62357 0.63635 Alpha virt. eigenvalues -- 0.65995 0.79163 0.87990 0.88925 1.32498 Alpha virt. eigenvalues -- 1.47232 1.47448 1.50763 1.50770 1.91011 Alpha virt. eigenvalues -- 1.91236 2.37568 2.56197 2.56380 2.79698 Alpha virt. eigenvalues -- 3.27024 3.55477 Beta occ. eigenvalues -- -19.28232 -14.46341 -1.22038 -0.65016 -0.49474 Beta occ. eigenvalues -- -0.45793 -0.45792 Beta virt. eigenvalues -- -0.08865 -0.04597 0.32974 0.63907 0.64602 Beta virt. eigenvalues -- 0.67318 0.67547 0.79868 0.89404 0.91651 Beta virt. eigenvalues -- 1.33614 1.50495 1.50498 1.51152 1.54244 Beta virt. eigenvalues -- 1.94897 1.94906 2.39702 2.56965 2.60084 Beta virt. eigenvalues -- 2.80803 3.29631 3.57241 Condensed to atoms (all electrons): 1 2 1 N 6.609274 0.278858 2 O 0.278858 7.833010 Atomic-Atomic Spin Densities. 1 2 1 N 0.933139 -0.234803 2 O -0.234803 0.536467 Mulliken charges and spin densities: 1 2 1 N 0.111868 0.698336 2 O -0.111868 0.301664 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.111868 0.698336 2 O -0.111868 0.301664 APT charges: 1 1 N 0.152952 2 O -0.152952 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.152952 2 O -0.152952 Electronic spatial extent (au): = 41.0003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0887 Tot= 0.0887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5022 YY= -9.4409 ZZ= -11.1281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1451 YY= 0.9161 ZZ= -0.7710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5515 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8439 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9181 YYYY= -6.6675 ZZZZ= -29.6880 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4309 XXZZ= -6.5589 YYZZ= -5.7106 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.557499999280D+01 E-N=-3.563026975292D+02 KE= 1.287531636224D+02 Symmetry A1 KE= 1.178715136433D+02 Symmetry A2 KE= 1.968803983595D-35 Symmetry B1 KE= 6.741784937237D+00 Symmetry B2 KE= 4.139865041827D+00 Exact polarizability: 5.232 0.000 5.545 0.000 0.000 12.010 Approx polarizability: 6.321 0.000 7.807 0.000 0.000 23.411 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.05600 18.09494 6.45673 6.03582 2 O(17) 0.05226 -31.67885 -11.30380 -10.56693 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.796236 -0.883837 -0.912399 2 Atom 1.715702 -0.923407 -0.792295 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9124 -35.189 -12.556 -11.738 0.0000 0.0000 1.0000 1 N(14) Bbb -0.8838 -34.088 -12.163 -11.370 0.0000 1.0000 0.0000 Bcc 1.7962 69.277 24.720 23.108 1.0000 0.0000 0.0000 Baa -0.9234 66.817 23.842 22.288 0.0000 1.0000 0.0000 2 O(17) Bbb -0.7923 57.330 20.457 19.123 0.0000 0.0000 1.0000 Bcc 1.7157 -124.147 -44.299 -41.411 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0006 -0.0005 17.7636 21.5955 1991.0610 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.2134085 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 1991.0610 Red. masses -- 14.8673 Frc consts -- 34.7258 IR Inten -- 31.4375 Atom AN X Y Z 1 7 0.00 0.00 0.75 2 8 0.00 0.00 -0.66 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 8 and mass 15.99491 Molecular mass: 29.99799 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 35.797932 35.797932 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.41952 Rotational constant (GHZ): 50.414677 Zero-point vibrational energy 11909.2 (Joules/Mol) 2.84636 (Kcal/Mol) Vibrational temperatures: 2864.69 (Kelvin) Zero-point correction= 0.004536 (Hartree/Particle) Thermal correction to Energy= 0.006897 Thermal correction to Enthalpy= 0.007841 Thermal correction to Gibbs Free Energy= -0.015470 Sum of electronic and zero-point Energies= -129.883620 Sum of electronic and thermal Energies= -129.881259 Sum of electronic and thermal Enthalpies= -129.880315 Sum of electronic and thermal Free Energies= -129.903626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.328 4.980 49.062 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 36.129 Rotational 0.592 1.987 11.554 Vibrational 2.847 0.012 0.001 Q Log10(Q) Ln(Q) Total Bot 0.130455D+08 7.115461 16.383954 Total V=0 0.159169D+10 9.201858 21.188061 Vib (Bot) 0.819657D-02 -2.086368 -4.804040 Vib (V=0) 0.100007D+01 0.000029 0.000067 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.645793D+07 6.810093 15.680820 Rotational 0.123227D+03 2.090706 4.814028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000040 2 8 0.000000000 0.000000000 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000040 RMS 0.000000023 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000040 RMS 0.000000040 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 1.12014 ITU= 0 Eigenvalues --- 1.12014 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18964 0.00000 0.00000 0.00000 0.00000 2.18964 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-6.993963D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\UB3LYP\6-31G(d)\N1O1(2)\BESSELMAN\13-Apr-201 8\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) F req\\ON\\0,2\N,0.,0.,-0.0021533468\O,0.,0.,1.1565533468\\Version=EM64L -G09RevD.01\HF=-129.8881562\S2=0.752535\S2-1=0.\S2A=0.750004\RMSD=5.65 0e-10\RMSF=2.285e-08\ZeroPoint=0.004536\Thermal=0.006897\Dipole=0.,0., 0.0348803\DipoleDeriv=-0.0159179,0.,0.,0.,-0.0159125,0.,0.,0.,0.490687 2,0.0159179,0.,0.,0.,0.0159125,0.,0.,0.,-0.4906872\Polar=5.2321251,0., 5.544796,0.,0.,12.0101757\PG=C*V [C*(N1O1)]\NImag=0\\0.00013177,0.,0.0 0008916,0.,0.,1.12014368,-0.00013177,0.,0.,0.00013177,0.,-0.00008916,0 .,0.,0.00008916,0.,0.,-1.12014368,0.,0.,1.12014368\\0.,0.,-0.00000004, 0.,0.,0.00000004\\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:13:49 2018.