Entering Gaussian System, Link 0=g03 Input=NAgC2.gjf Output=NAgC2.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-24710.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 24711. 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=NAgC2.chk %mem=6MW %nproc=2 Will use up to 2 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N Ag 1 r C 1 r2 2 a Variables: r 2.05208 r2 1.2045 a 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0521 estimate D2E/DX2 ! ! R2 R(1,3) 1.2045 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 47 0 0.000000 0.000000 2.052085 3 6 0 0.000000 0.000000 -1.204501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 Ag 2.052085 0.000000 3 C 1.204501 3.256586 0.000000 Stoichiometry CAgN Framework group C*V[C*(CNAg)] Deg. of freedom 2 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 -1.487016 2 47 0 0.000000 0.000000 0.565069 3 6 0 0.000000 0.000000 -2.691518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.3329640 3.3329640 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 71.2734607035 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1138. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 20 2 9 9 NBsUse= 40 1.00D-06 NBFU= 20 2 9 9 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. Defaulting to unpruned grid for atomic number 47. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-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= 2142639. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -238.558822827 A.U. after 12 cycles Convg = 0.4373D-08 -V/T = 2.6300 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.31836 -10.20218 -3.66462 -2.30656 -2.30265 Alpha occ. eigenvalues -- -2.30265 -0.87938 -0.49301 -0.40013 -0.40013 Alpha occ. eigenvalues -- -0.38907 -0.38904 -0.34952 -0.30420 -0.30420 Alpha occ. eigenvalues -- -0.25774 Alpha virt. eigenvalues -- -0.14158 -0.02653 -0.02653 0.03244 0.05048 Alpha virt. eigenvalues -- 0.05048 0.10404 0.10404 0.10576 0.20948 Alpha virt. eigenvalues -- 0.29942 0.37180 0.37180 0.53034 0.53047 Alpha virt. eigenvalues -- 0.55291 0.55291 0.65007 0.73764 0.73764 Alpha virt. eigenvalues -- 0.74912 0.83613 1.36809 2.24049 Condensed to atoms (all electrons): 1 2 3 1 N 6.471993 0.158773 0.716069 2 Ag 0.158773 18.343530 0.012129 3 C 0.716069 0.012129 5.410535 Mulliken atomic charges: 1 1 N -0.346835 2 Ag 0.485569 3 C -0.138733 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.346835 2 Ag 0.485569 3 C -0.138733 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 307.3493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 7.8533 Tot= 7.8533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7628 YY= -29.7628 ZZ= -41.6092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9488 YY= 3.9488 ZZ= -7.8976 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 99.1156 XYY= 0.0000 XXY= 0.0000 XXZ= 16.7110 XZZ= 0.0000 YZZ= 0.0000 YYZ= 16.7110 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.6143 YYYY= -31.6143 ZZZZ= -568.1696 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.5383 XXZZ= -73.4691 YYZZ= -73.4691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.127346070354D+01 E-N=-6.723478351429D+02 KE= 1.463506367420D+02 Symmetry A1 KE= 1.092481194944D+02 Symmetry A2 KE= 6.778727002606D+00 Symmetry B1 KE= 1.516189512250D+01 Symmetry B2 KE= 1.516189512250D+01 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1138. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. 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 0.000000310 2 47 0.000000000 0.000000000 -0.000000002 3 6 0.000000000 0.000000000 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000310 RMS 0.000000146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000308 RMS 0.000000154 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 R2 A1 A2 R1 0.15785 R2 0.00000 1.02593 A1 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.25000 Eigenvalues --- 0.15785 0.25000 0.25000 1.02593 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87788 0.00000 0.00000 0.00000 0.00000 3.87788 R2 2.27618 0.00000 0.00000 0.00000 0.00000 2.27618 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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=-4.614668D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0521 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2045 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -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 2.052085 3 6 0 0.000000 0.000000 -1.204501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 Ag 2.052085 0.000000 3 C 1.204501 3.256586 0.000000 Stoichiometry CAgN Framework group C*V[C*(CNAg)] Deg. of freedom 2 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 -1.487016 2 47 0 0.000000 0.000000 0.565069 3 6 0 0.000000 0.000000 -2.691518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.3329640 3.3329640 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.31836 -10.20218 -3.66462 -2.30656 -2.30265 Alpha occ. eigenvalues -- -2.30265 -0.87938 -0.49301 -0.40013 -0.40013 Alpha occ. eigenvalues -- -0.38907 -0.38904 -0.34952 -0.30420 -0.30420 Alpha occ. eigenvalues -- -0.25774 Alpha virt. eigenvalues -- -0.14158 -0.02653 -0.02653 0.03244 0.05048 Alpha virt. eigenvalues -- 0.05048 0.10404 0.10404 0.10576 0.20948 Alpha virt. eigenvalues -- 0.29942 0.37180 0.37180 0.53034 0.53047 Alpha virt. eigenvalues -- 0.55291 0.55291 0.65007 0.73764 0.73764 Alpha virt. eigenvalues -- 0.74912 0.83613 1.36809 2.24049 Condensed to atoms (all electrons): 1 2 3 1 N 6.471993 0.158773 0.716069 2 Ag 0.158773 18.343530 0.012129 3 C 0.716069 0.012129 5.410535 Mulliken atomic charges: 1 1 N -0.346835 2 Ag 0.485569 3 C -0.138733 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.346835 2 Ag 0.485569 3 C -0.138733 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 307.3493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 7.8533 Tot= 7.8533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7628 YY= -29.7628 ZZ= -41.6092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9488 YY= 3.9488 ZZ= -7.8976 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 99.1156 XYY= 0.0000 XXY= 0.0000 XXZ= 16.7110 XZZ= 0.0000 YZZ= 0.0000 YYZ= 16.7110 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.6143 YYYY= -31.6143 ZZZZ= -568.1696 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.5383 XXZZ= -73.4691 YYZZ= -73.4691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.127346070354D+01 E-N=-6.723478351429D+02 KE= 1.463506367420D+02 Symmetry A1 KE= 1.092481194944D+02 Symmetry A2 KE= 6.778727002606D+00 Symmetry B1 KE= 1.516189512250D+01 Symmetry B2 KE= 1.516189512250D+01 Final structure in terms of initial Z-matrix: N Ag,1,r C,1,r2,2,a Variables: r=2.05208492 r2=1.20450121 a=180. 1\1\GINC-M05\FOpt\RB3LYP\LANL2DZ\C1Ag1N1\VNAMENSKIY\13-Jan-2008\0\\# B 3LYP/LANL2DZ opt(VeryTight) Freq SCF=Tight Int=FineGrid\\Title Card Re quired\\0,1\N,0.,0.,0.\Ag,0.,0.,2.05208492\C,0.,0.,-1.20450121\\Versio n=IA32L-G03RevD.01\State=1-SG\HF=-238.5588228\RMSD=4.373e-09\RMSF=1.45 6e-07\Thermal=0.\Dipole=0.,0.,3.0897102\PG=C*V [C*(C1N1Ag1)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 18.7 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 13 23:46:09 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: NAgC2.chk Charge = 0 Multiplicity = 1 N,0,0.,0.,0. Ag,0,0.,0.,2.05208492 C,0,0.,0.,-1.20450121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0521 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2045 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 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 2.052085 3 6 0 0.000000 0.000000 -1.204501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 Ag 2.052085 0.000000 3 C 1.204501 3.256586 0.000000 Stoichiometry CAgN Framework group C*V[C*(CNAg)] Deg. of freedom 2 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 -1.487016 2 47 0 0.000000 0.000000 0.565069 3 6 0 0.000000 0.000000 -2.691518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.3329640 3.3329640 Standard basis: LANL2DZ (5D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 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. 40 basis functions, 100 primitive gaussians, 42 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 71.2734607035 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1138. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 40 RedAO= T NBF= 20 2 9 9 NBsUse= 40 1.00D-06 NBFU= 20 2 9 9 Defaulting to unpruned grid for atomic number 47. Initial guess read from the checkpoint file: NAgC2.chk Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (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= 2142639. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -238.558822827 A.U. after 1 cycles Convg = 0.6248D-09 -V/T = 2.6300 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 40 NOA= 16 NOB= 16 NVA= 24 NVB= 24 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1138. 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 4 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 47. Store integrals in memory, NReq= 1228933. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 12 degrees of freedom in the 1st order CPHF. 11 vectors were produced by pass 0. AX will form 11 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 7 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 60 with in-core refinement. Isotropic polarizability for W= 0.000000 42.08 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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.31836 -10.20218 -3.66462 -2.30656 -2.30265 Alpha occ. eigenvalues -- -2.30265 -0.87938 -0.49301 -0.40013 -0.40013 Alpha occ. eigenvalues -- -0.38907 -0.38904 -0.34952 -0.30420 -0.30420 Alpha occ. eigenvalues -- -0.25774 Alpha virt. eigenvalues -- -0.14158 -0.02653 -0.02653 0.03244 0.05048 Alpha virt. eigenvalues -- 0.05048 0.10404 0.10404 0.10576 0.20948 Alpha virt. eigenvalues -- 0.29942 0.37180 0.37180 0.53034 0.53047 Alpha virt. eigenvalues -- 0.55291 0.55291 0.65007 0.73764 0.73764 Alpha virt. eigenvalues -- 0.74912 0.83613 1.36809 2.24049 Condensed to atoms (all electrons): 1 2 3 1 N 6.471993 0.158773 0.716069 2 Ag 0.158773 18.343530 0.012129 3 C 0.716069 0.012129 5.410535 Mulliken atomic charges: 1 1 N -0.346835 2 Ag 0.485569 3 C -0.138733 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.346835 2 Ag 0.485569 3 C -0.138733 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.710361 2 Ag 0.663678 3 C 0.046683 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.710361 2 Ag 0.663678 3 C 0.046683 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 307.3493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 7.8533 Tot= 7.8533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7628 YY= -29.7628 ZZ= -41.6092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9488 YY= 3.9488 ZZ= -7.8976 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 99.1156 XYY= 0.0000 XXY= 0.0000 XXZ= 16.7110 XZZ= 0.0000 YZZ= 0.0000 YYZ= 16.7110 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.6143 YYYY= -31.6143 ZZZZ= -568.1696 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.5383 XXZZ= -73.4691 YYZZ= -73.4691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.127346070354D+01 E-N=-6.723478350715D+02 KE= 1.463506366955D+02 Symmetry A1 KE= 1.092481194497D+02 Symmetry A2 KE= 6.778727007813D+00 Symmetry B1 KE= 1.516189511898D+01 Symmetry B2 KE= 1.516189511898D+01 Exact polarizability: 25.931 0.000 25.932 0.000 0.000 74.381 Approx polarizability: 29.896 0.000 29.896 0.000 0.000 127.891 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1248 LenC2= 172 LenP2D= 1241. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Full mass-weighted force constant matrix: Low frequencies --- -6.1698 -6.1686 -0.0004 0.0003 0.0005 136.7284 Low frequencies --- 136.7304 387.1728 2050.7112 Diagonal vibrational polarizability: 7.4690106 7.4684719 3.7425969 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 2 3 PI PI SG Frequencies -- 136.7276 136.7296 387.1728 Red. masses -- 13.4425 13.4425 15.6131 Frc consts -- 0.1481 0.1481 1.3789 IR Inten -- 5.1885 5.1883 16.6968 Atom AN X Y Z X Y Z X Y Z 1 7 0.78 -0.20 0.00 0.20 0.78 0.00 0.00 0.00 -0.67 2 47 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 0.17 3 6 -0.57 0.15 0.00 -0.15 -0.57 0.00 0.00 0.00 -0.72 4 SG Frequencies -- 2050.7112 Red. masses -- 12.9067 Frc consts -- 31.9796 IR Inten -- 116.4403 Atom AN X Y Z 1 7 0.00 0.00 0.67 2 47 0.00 0.00 0.00 3 6 0.00 0.00 -0.74 ------------------- - 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 Atom 3 has atomic number 6 and mass 12.00000 Molecular mass: 132.90816 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 541.48236 541.48236 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. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.15996 Rotational constant (GHZ): 3.332964 Zero-point vibrational energy 16217.4 (Joules/Mol) 3.87606 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 196.72 196.72 557.05 2950.51 (Kelvin) Zero-point correction= 0.006177 (Hartree/Particle) Thermal correction to Energy= 0.010193 Thermal correction to Enthalpy= 0.011137 Thermal correction to Gibbs Free Energy= -0.019379 Sum of electronic and zero-point Energies= -238.552646 Sum of electronic and thermal Energies= -238.548630 Sum of electronic and thermal Enthalpies= -238.547685 Sum of electronic and thermal Free Energies= -238.578202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.396 10.309 64.228 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.566 Rotational 0.592 1.987 16.952 Vibrational 4.915 5.341 6.710 Vibration 1 0.614 1.917 2.849 Vibration 2 0.614 1.917 2.849 Vibration 3 0.756 1.498 1.011 Q Log10(Q) Ln(Q) Total Bot 0.820180D+09 8.913909 20.525035 Total V=0 0.568952D+12 11.755076 27.067062 Vib (Bot) 0.730625D-02 -2.136305 -4.919025 Vib (Bot) 1 0.148846D+01 0.172736 0.397740 Vib (Bot) 2 0.148843D+01 0.172730 0.397725 Vib (Bot) 3 0.464634D+00 -0.332889 -0.766506 Vib (V=0) 0.506828D+01 0.704861 1.623002 Vib (V=0) 1 0.207019D+01 0.316011 0.727641 Vib (V=0) 2 0.207017D+01 0.316006 0.727631 Vib (V=0) 3 0.118256D+01 0.072822 0.167679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602258D+08 7.779783 17.913612 Rotational 0.186394D+04 3.270432 7.530448 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000303 2 47 0.000000000 0.000000000 -0.000000002 3 6 0.000000000 0.000000000 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000303 RMS 0.000000142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000300 RMS 0.000000150 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 R2 A1 A2 R1 0.12189 R2 -0.00042 1.00109 A1 0.00000 0.00000 0.01372 A2 0.00000 0.00000 0.00000 0.01372 Eigenvalues --- 0.01372 0.01372 0.12189 1.00109 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87788 0.00000 0.00000 0.00000 0.00000 3.87788 R2 2.27618 0.00000 0.00000 0.00000 0.00000 2.27618 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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=-4.504269D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0521 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2045 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-M05\Freq\RB3LYP\LANL2DZ\C1Ag1N1\VNAMENSKIY\13-Jan-2008\0\\#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\Title Card Required\\0,1\N,0.,0.,0.\Ag,0.,0.,2.05208492\C,0.,0.,-1.20450121\ \Version=IA32L-G03RevD.01\State=1-SG\HF=-238.5588228\RMSD=6.248e-10\RM SF=1.421e-07\ZeroPoint=0.0061769\Thermal=0.0101933\Dipole=0.,0.,3.0897 1\DipoleDeriv=-0.4571799,-0.0000013,0.0000012,-0.0000003,-0.4571738,-0 .0000003,-0.0000047,0.0000057,-1.2167292,0.6712987,-0.0000006,-0.00000 03,0.0000003,0.6712945,0.,-0.000006,0.0000015,0.6484412,-0.2141188,0.0 000019,-0.0000009,0.,-0.2141207,0.0000002,0.0000107,-0.0000072,0.56828 8\Polar=25.9308905,0.0000434,25.9322889,0.0000168,-0.0000212,74.380531 9\PG=C*V [C*(C1N1Ag1)]\NImag=0\\0.00665828,0.00000004,0.00665841,0.000 00006,-0.00000007,1.12382841,-0.00242591,0.,-0.00000002,0.00086318,-0. 00000001,-0.00242591,0.00000002,0.,0.00086317,0.00000008,-0.00000002,- 0.12231336,-0.00000002,0.,0.12189289,-0.00423238,-0.00000004,-0.000000 04,0.00156273,0.00000001,-0.00000006,0.00266965,-0.00000002,-0.0042325 0,0.00000005,0.,0.00156274,0.00000002,0.00000003,0.00266976,-0.0000001 4,0.00000009,-1.00151504,0.00000004,-0.00000002,0.00042047,0.00000010, -0.00000006,1.00109457\\0.,0.,-0.00000030,0.,0.,0.,0.,0.,0.00000030\\\ @ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 13 23:47:00 2008.