Entering Gaussian System, Link 0=g03 Input=NAg.gjf Output=NAg.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-24508.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 24509. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevD.01 13-Oct-2005 13-Jan-2008 ****************************************** %chk=NAg.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------- # B3LYP/LANL2DZ opt(VeryTight) Freq SCF=Tight Int=FineGrid ---------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4//1; 5/5=2,32=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- NAg --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N Ag 1 r Variables: r 2.04637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0464 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 47 0 0.000000 0.000000 2.046367 --------------------------------------------------------------------- Stoichiometry AgN Framework group C*V[C*(NAg)] Deg. of freedom 1 Full point group C*V 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 -1.781097 2 47 0 0.000000 0.000000 0.265270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.7472905 9.7472905 Standard basis: LANL2DZ (5D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 31 basis functions, 75 primitive gaussians, 33 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 34.3929318610 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 91 NPrTT= 605 LenC2= 92 LenP2D= 595. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 31 RedAO= T NBF= 15 2 7 7 NBsUse= 31 1.00D-06 NBFU= 15 2 7 7 Defaulting to unpruned grid for atomic number 47. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) Virtual (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) 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 integrals in memory in canonical form, NReq= 1880751. Defaulting to unpruned grid for atomic number 47. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -200.312331201 A.U. after 11 cycles Convg = 0.1687D-08 -V/T = 2.8523 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (?A) (PI) (PI) (?A) (?A) (SG) (PI) Virtual (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.39222 -3.65279 -2.29755 -2.29090 -2.28395 Alpha occ. eigenvalues -- -0.70083 -0.38841 -0.38532 -0.38278 -0.36997 Alpha occ. eigenvalues -- -0.36971 -0.24506 -0.22012 Alpha virt. eigenvalues -- -0.15775 -0.11287 -0.00676 -0.00528 0.02423 Alpha virt. eigenvalues -- 0.09304 0.09618 0.13009 0.30243 0.51235 Alpha virt. eigenvalues -- 0.52229 0.54864 0.54868 0.63217 0.64219 Alpha virt. eigenvalues -- 0.75589 0.80755 1.47611 Condensed to atoms (all electrons): 1 2 1 N 7.040929 0.247033 2 Ag 0.247033 18.465005 Mulliken atomic charges: 1 1 N -0.287962 2 Ag 0.287962 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.287962 2 Ag 0.287962 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 143.5387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.9875 Tot= 3.9875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5081 YY= -27.0320 ZZ= -29.4418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1526 YY= -0.3714 ZZ= -2.7812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 32.7406 XYY= 0.0000 XXY= 0.0000 XXZ= 3.8290 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.8442 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8261 YYYY= -33.5256 ZZZZ= -180.6462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7254 XXZZ= -24.8034 YYZZ= -35.5359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.439293186096D+01 E-N=-5.096428058055D+02 KE= 1.081416490742D+02 Symmetry A1 KE= 7.361585660635D+01 Symmetry A2 KE= 6.796968221938D+00 Symmetry B1 KE= 1.205781413937D+01 Symmetry B2 KE= 1.567101010655D+01 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 91 NPrTT= 605 LenC2= 92 LenP2D= 595. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 47 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000000 RMS 0.000000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000000 RMS 0.000000000 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.16017 Eigenvalues --- 0.16017 RFO step: Lambda=-3.04931861D-19. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86707 0.00000 0.00000 0.00000 0.00000 3.86707 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.517980D-19 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0464 -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 0.000000 2 47 0 0.000000 0.000000 2.046367 --------------------------------------------------------------------- Stoichiometry AgN Framework group C*V[C*(NAg)] Deg. of freedom 1 Full point group C*V 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 -1.781097 2 47 0 0.000000 0.000000 0.265270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.7472905 9.7472905 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (?A) (PI) (PI) (?A) (?A) (SG) (PI) Virtual (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.39222 -3.65279 -2.29755 -2.29090 -2.28395 Alpha occ. eigenvalues -- -0.70083 -0.38841 -0.38532 -0.38278 -0.36997 Alpha occ. eigenvalues -- -0.36971 -0.24506 -0.22012 Alpha virt. eigenvalues -- -0.15775 -0.11287 -0.00676 -0.00528 0.02423 Alpha virt. eigenvalues -- 0.09304 0.09618 0.13009 0.30243 0.51235 Alpha virt. eigenvalues -- 0.52229 0.54864 0.54868 0.63217 0.64219 Alpha virt. eigenvalues -- 0.75589 0.80755 1.47611 Condensed to atoms (all electrons): 1 2 1 N 7.040929 0.247033 2 Ag 0.247033 18.465005 Mulliken atomic charges: 1 1 N -0.287962 2 Ag 0.287962 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.287962 2 Ag 0.287962 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 143.5387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.9875 Tot= 3.9875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5081 YY= -27.0320 ZZ= -29.4418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1526 YY= -0.3714 ZZ= -2.7812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 32.7406 XYY= 0.0000 XXY= 0.0000 XXZ= 3.8290 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.8442 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8261 YYYY= -33.5256 ZZZZ= -180.6462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7254 XXZZ= -24.8034 YYZZ= -35.5359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.439293186096D+01 E-N=-5.096428058055D+02 KE= 1.081416490742D+02 Symmetry A1 KE= 7.361585660635D+01 Symmetry A2 KE= 6.796968221938D+00 Symmetry B1 KE= 1.205781413937D+01 Symmetry B2 KE= 1.567101010655D+01 Final structure in terms of initial Z-matrix: N Ag,1,r Variables: r=2.04636723 1\1\GINC-M10\FOpt\RB3LYP\LANL2DZ\Ag1N1\VNAMENSKIY\13-Jan-2008\0\\# B3L YP/LANL2DZ opt(VeryTight) Freq SCF=Tight Int=FineGrid\\NAg\\0,1\N,0.,0 .,0.\Ag,0.,0.,2.04636723\\Version=IA32L-G03RevD.01\HF=-200.3123312\RMS D=1.687e-09\RMSF=1.273e-10\Thermal=0.\Dipole=0.,0.,1.568814\PG=C*V [C* (N1Ag1)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 15.8 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 13 23:49:26 2008. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=1/1; 5/5=2,32=2,38=6/2; 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=1,46=1/3; 99//99; --- NAg --- Redundant internal coordinates taken from checkpoint file: NAg.chk Charge = 0 Multiplicity = 1 N,0,0.,0.,0. Ag,0,0.,0.,2.04636723 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0464 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 0.000000 2 47 0 0.000000 0.000000 2.046367 --------------------------------------------------------------------- Stoichiometry AgN Framework group C*V[C*(NAg)] Deg. of freedom 1 Full point group C*V 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 -1.781097 2 47 0 0.000000 0.000000 0.265270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.7472905 9.7472905 Standard basis: LANL2DZ (5D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 31 basis functions, 75 primitive gaussians, 33 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 34.3929318610 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 91 NPrTT= 605 LenC2= 92 LenP2D= 595. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 31 RedAO= T NBF= 15 2 7 7 NBsUse= 31 1.00D-06 NBFU= 15 2 7 7 Defaulting to unpruned grid for atomic number 47. Initial guess read from the checkpoint file: NAg.chk Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (?A) (PI) (PI) (?A) (?A) (SG) (PI) Virtual (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) 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 integrals in memory in canonical form, NReq= 1880751. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -200.312331201 A.U. after 1 cycles Convg = 0.5294D-09 -V/T = 2.8523 S**2 = 0.0000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 31 NOA= 13 NOB= 13 NVA= 18 NVB= 18 **** Warning!!: The smallest alpha delta epsilon is 0.62371853D-01 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 91 NPrTT= 605 LenC2= 92 LenP2D= 595. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 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 doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 977941. Defaulting to unpruned grid for atomic number 47. There are 9 degrees of freedom in the 1st order CPHF. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 6 vectors were produced by pass 5. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 7.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 39.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (?A) (PI) (PI) (?A) (?A) (SG) (PI) Virtual (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.39222 -3.65279 -2.29755 -2.29090 -2.28395 Alpha occ. eigenvalues -- -0.70083 -0.38841 -0.38532 -0.38278 -0.36997 Alpha occ. eigenvalues -- -0.36971 -0.24506 -0.22012 Alpha virt. eigenvalues -- -0.15775 -0.11287 -0.00676 -0.00528 0.02423 Alpha virt. eigenvalues -- 0.09304 0.09618 0.13009 0.30243 0.51235 Alpha virt. eigenvalues -- 0.52229 0.54864 0.54868 0.63217 0.64219 Alpha virt. eigenvalues -- 0.75589 0.80755 1.47611 Condensed to atoms (all electrons): 1 2 1 N 7.040929 0.247033 2 Ag 0.247033 18.465005 Mulliken atomic charges: 1 1 N -0.287962 2 Ag 0.287962 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.287962 2 Ag 0.287962 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.327867 2 Ag 0.327867 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.327867 2 Ag 0.327867 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 143.5387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.9875 Tot= 3.9875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5081 YY= -27.0320 ZZ= -29.4418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1526 YY= -0.3714 ZZ= -2.7812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 32.7406 XYY= 0.0000 XXY= 0.0000 XXZ= 3.8290 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.8442 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8261 YYYY= -33.5256 ZZZZ= -180.6462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7254 XXZZ= -24.8034 YYZZ= -35.5359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.439293186096D+01 E-N=-5.096428057360D+02 KE= 1.081416490549D+02 Symmetry A1 KE= 7.361585661394D+01 Symmetry A2 KE= 6.796968209925D+00 Symmetry B1 KE= 1.205781411601D+01 Symmetry B2 KE= 1.567101011499D+01 Exact polarizability: 28.640 0.000 32.799 0.000 0.000 57.862 Approx polarizability: 35.507 0.000 35.774 0.000 0.000 136.136 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 91 NPrTT= 605 LenC2= 92 LenP2D= 605. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 47. Full mass-weighted force constant matrix: Low frequencies --- 0.0003 0.0004 0.0005 4.0553 8.7273 482.5707 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.2692916 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 -- 482.5707 Red. masses -- 15.5701 Frc consts -- 2.1363 IR Inten -- 2.3303 Atom AN X Y Z 1 7 0.00 0.00 0.99 2 47 0.00 0.00 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 47 and mass 106.90509 Molecular mass: 120.90816 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 185.15312 185.15312 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.46780 Rotational constant (GHZ): 9.747291 Zero-point vibrational energy 2886.4 (Joules/Mol) 0.68987 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 694.31 (Kelvin) Zero-point correction= 0.001099 (Hartree/Particle) Thermal correction to Energy= 0.003697 Thermal correction to Enthalpy= 0.004641 Thermal correction to Gibbs Free Energy= -0.021874 Sum of electronic and zero-point Energies= -200.311232 Sum of electronic and thermal Energies= -200.308634 Sum of electronic and thermal Enthalpies= -200.307690 Sum of electronic and thermal Free Energies= -200.334205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.320 6.257 55.806 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.284 Rotational 0.592 1.987 14.819 Vibrational 0.839 1.289 0.703 Vibration 1 0.839 1.289 0.703 Q Log10(Q) Ln(Q) Total Bot 0.115174D+11 10.061354 23.167124 Total V=0 0.369004D+11 10.567031 24.331489 Vib (Bot) 0.345809D+00 -0.461163 -1.061868 Vib (Bot) 1 0.345809D+00 -0.461163 -1.061868 Vib (V=0) 0.110793D+01 0.044514 0.102497 Vib (V=0) 1 0.110793D+01 0.044514 0.102497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.522563D+08 7.718139 17.771671 Rotational 0.637351D+03 2.804379 6.457320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000002 2 47 0.000000000 0.000000000 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000002 RMS 0.000000001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000002 RMS 0.000000002 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 0.10911 Eigenvalues --- 0.10911 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86707 0.00000 0.00000 0.00000 0.00000 3.86707 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.060254D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-M10\Freq\RB3LYP\LANL2DZ\Ag1N1\VNAMENSKIY\13-Jan-2008\0\\#N Ge om=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\NAg\\0,1 \N,0.,0.,0.\Ag,0.,0.,2.04636723\\Version=IA32L-G03RevD.01\HF=-200.3123 312\RMSD=5.294e-10\RMSF=8.782e-10\ZeroPoint=0.0010994\Thermal=0.003697 2\Dipole=0.,0.,1.5688141\DipoleDeriv=-0.4057385,0.,0.,0.,-0.4058283,0. ,0.,0.,-0.1720336,0.4057385,0.,0.,0.,0.4058283,0.,0.,0.,0.1720336\Pola r=28.6400333,0.,32.7993712,0.0000002,0.,57.8622439\PG=C*V [C*(N1Ag1)]\ NImag=0\\0.00000771,0.,0.00003569,0.,0.,0.10911377,-0.00000771,0.,0.,0 .00000771,0.,-0.00003569,0.,0.,0.00003569,0.,0.,-0.10911377,0.,0.,0.10 911377\\0.,0.,0.,0.,0.,0.\\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 36.3 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 13 23:50:05 2008.