Entering Gaussian System, Link 0=g03 Input=Ag4.gjf Output=Ag4.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-23930.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 23931. 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 4-Jun-2008 ****************************************** %chk=Ag4.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- # B3LYP/LANL2DZ opt(VeryTight) Freq=Raman SCF=Tight Int=FineGrid nosym m ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- Ag4 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ag 0 0. 0. 0. Ag 0 0. 0. 2.81229 Ag 0 2.35071 0. 1.26206 Ag 0 2.35071 0. -1.55023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8123 estimate D2E/DX2 ! ! R2 R(1,3) 2.6681 estimate D2E/DX2 ! ! R3 R(1,4) 2.8159 estimate D2E/DX2 ! ! R4 R(2,3) 2.8159 estimate D2E/DX2 ! ! R5 R(3,4) 2.8123 estimate D2E/DX2 ! ! A1 A(2,1,4) 123.4038 estimate D2E/DX2 ! ! A2 A(2,3,4) 123.4038 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 47 0 0.000000 0.000000 0.000000 2 47 0 0.000000 0.000000 2.812292 3 47 0 2.350711 0.000000 1.262058 4 47 0 2.350711 0.000000 -1.550234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ag 0.000000 2 Ag 2.812292 0.000000 3 Ag 2.668077 2.815860 0.000000 4 Ag 2.815860 4.955550 2.812292 0.000000 Symmetry turned off by external request. Stoichiometry Ag4 Framework group C2H[SGH(Ag4)] Deg. of freedom 3 Full point group C2H Rotational constants (GHZ): 1.3281699 0.3850035 0.2984812 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 88 basis functions, 200 primitive gaussians, 96 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 381.6880947720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 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. 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. 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) = -583.174812579 A.U. after 12 cycles Convg = 0.2539D-08 -V/T = 3.6992 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.62126 -3.62093 -3.59024 -3.59022 -2.26482 Alpha occ. eigenvalues -- -2.26023 -2.25933 -2.25887 -2.25872 -2.25833 Alpha occ. eigenvalues -- -2.23061 -2.23053 -2.22845 -2.22841 -2.22614 Alpha occ. eigenvalues -- -2.22613 -0.38302 -0.38155 -0.36677 -0.36137 Alpha occ. eigenvalues -- -0.35946 -0.35559 -0.34639 -0.34390 -0.33475 Alpha occ. eigenvalues -- -0.33264 -0.32061 -0.31507 -0.31484 -0.31458 Alpha occ. eigenvalues -- -0.31312 -0.31068 -0.31046 -0.30933 -0.30677 Alpha occ. eigenvalues -- -0.29998 -0.25417 -0.17272 Alpha virt. eigenvalues -- -0.11347 -0.07299 -0.04678 -0.02140 -0.02026 Alpha virt. eigenvalues -- -0.00311 0.00340 0.02081 0.02800 0.04068 Alpha virt. eigenvalues -- 0.04209 0.04401 0.04542 0.07164 0.07965 Alpha virt. eigenvalues -- 0.08204 0.09379 0.10366 0.11301 0.12545 Alpha virt. eigenvalues -- 0.13907 0.14793 0.20632 0.21813 0.22201 Alpha virt. eigenvalues -- 0.22846 0.45180 0.49666 0.49932 0.50801 Alpha virt. eigenvalues -- 0.54573 0.55510 0.58555 0.60509 0.64575 Alpha virt. eigenvalues -- 0.70612 0.70657 0.71340 0.73100 0.74855 Alpha virt. eigenvalues -- 0.77882 0.81695 0.81961 0.85049 0.87705 Alpha virt. eigenvalues -- 0.98217 0.99799 1.41071 1.54530 1.58300 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.485164 0.151407 0.098933 0.150345 2 Ag 0.151407 18.818472 0.150345 -0.006073 3 Ag 0.098933 0.150345 18.485164 0.151407 4 Ag 0.150345 -0.006073 0.151407 18.818472 Mulliken atomic charges: 1 1 Ag 0.114151 2 Ag -0.114151 3 Ag 0.114151 4 Ag -0.114151 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.114151 2 Ag -0.114151 3 Ag 0.114151 4 Ag -0.114151 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1733.4852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7794 YY= -81.0760 ZZ= -80.6939 XY= 0.0000 XZ= 4.5404 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0704 YY= -2.2262 ZZ= -1.8441 XY= 0.0000 XZ= 4.5404 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.6772 YYY= 0.0000 ZZZ= -152.7606 XYY= -95.2931 XXY= 0.0000 XXZ= -36.5148 XZZ= -89.1138 YZZ= 0.0000 YYZ= -51.1613 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1361.9758 YYYY= -107.4049 ZZZZ= -1552.5898 XXXY= 0.0000 XXXZ= 103.6811 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 45.3346 ZZZY= 0.0000 XXYY= -255.2371 XXZZ= -469.0654 YYZZ= -282.3860 XXYZ= 0.0000 YYXZ= 21.2638 ZZXY= 0.0000 N-N= 3.816880947720D+02 E-N=-2.016746976606D+03 KE= 2.160538063051D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000004229 0.000000000 -0.000007270 2 47 -0.000013324 0.000000000 -0.000007333 3 47 -0.000004229 0.000000000 0.000007270 4 47 0.000013324 0.000000000 0.000007333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013324 RMS 0.000007095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000202 RMS 0.000000122 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 R3 R4 R5 R1 0.06805 R2 0.00000 0.09109 R3 0.00000 0.00000 0.06758 R4 0.00000 0.00000 0.00000 0.06758 R5 0.00000 0.00000 0.00000 0.00000 0.06805 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A1 0.25000 A2 0.00000 0.25000 Eigenvalues --- 0.06779 0.06782 0.06992 0.10355 0.10541 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 2 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 5.31446 0.00000 0.00000 0.00000 0.00000 5.31446 R2 5.04193 0.00000 0.00000 0.00000 0.00000 5.04193 R3 5.32120 0.00000 0.00000 0.00000 0.00000 5.32120 R4 5.32120 0.00000 0.00000 0.00000 0.00000 5.32120 R5 5.31446 0.00000 0.00000 0.00000 0.00000 5.31446 A1 2.15380 0.00000 0.00000 0.00000 0.00000 2.15380 A2 2.15380 0.00000 0.00000 0.00000 0.00000 2.15380 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.851935D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8123 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6681 -DE/DX = 0.0 ! ! R3 R(1,4) 2.8159 -DE/DX = 0.0 ! ! R4 R(2,3) 2.8159 -DE/DX = 0.0 ! ! R5 R(3,4) 2.8123 -DE/DX = 0.0 ! ! A1 A(2,1,4) 123.4038 -DE/DX = 0.0 ! ! A2 A(2,3,4) 123.4038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 47 0 0.000000 0.000000 2.812292 3 47 0 2.350711 0.000000 1.262058 4 47 0 2.350711 0.000000 -1.550234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ag 0.000000 2 Ag 2.812292 0.000000 3 Ag 2.668077 2.815860 0.000000 4 Ag 2.815860 4.955550 2.812292 0.000000 Symmetry turned off by external request. Stoichiometry Ag4 Framework group C2H[SGH(Ag4)] Deg. of freedom 3 Full point group C2H Rotational constants (GHZ): 1.3281699 0.3850035 0.2984812 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.62126 -3.62093 -3.59024 -3.59022 -2.26482 Alpha occ. eigenvalues -- -2.26023 -2.25933 -2.25887 -2.25872 -2.25833 Alpha occ. eigenvalues -- -2.23061 -2.23053 -2.22845 -2.22841 -2.22614 Alpha occ. eigenvalues -- -2.22613 -0.38302 -0.38155 -0.36677 -0.36137 Alpha occ. eigenvalues -- -0.35946 -0.35559 -0.34639 -0.34390 -0.33475 Alpha occ. eigenvalues -- -0.33264 -0.32061 -0.31507 -0.31484 -0.31458 Alpha occ. eigenvalues -- -0.31312 -0.31068 -0.31046 -0.30933 -0.30677 Alpha occ. eigenvalues -- -0.29998 -0.25417 -0.17272 Alpha virt. eigenvalues -- -0.11347 -0.07299 -0.04678 -0.02140 -0.02026 Alpha virt. eigenvalues -- -0.00311 0.00340 0.02081 0.02800 0.04068 Alpha virt. eigenvalues -- 0.04209 0.04401 0.04542 0.07164 0.07965 Alpha virt. eigenvalues -- 0.08204 0.09379 0.10366 0.11301 0.12545 Alpha virt. eigenvalues -- 0.13907 0.14793 0.20632 0.21813 0.22201 Alpha virt. eigenvalues -- 0.22846 0.45180 0.49666 0.49932 0.50801 Alpha virt. eigenvalues -- 0.54573 0.55510 0.58555 0.60509 0.64575 Alpha virt. eigenvalues -- 0.70612 0.70657 0.71340 0.73100 0.74855 Alpha virt. eigenvalues -- 0.77882 0.81695 0.81961 0.85049 0.87705 Alpha virt. eigenvalues -- 0.98217 0.99799 1.41071 1.54530 1.58300 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.485164 0.151407 0.098933 0.150345 2 Ag 0.151407 18.818472 0.150345 -0.006073 3 Ag 0.098933 0.150345 18.485164 0.151407 4 Ag 0.150345 -0.006073 0.151407 18.818472 Mulliken atomic charges: 1 1 Ag 0.114151 2 Ag -0.114151 3 Ag 0.114151 4 Ag -0.114151 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.114151 2 Ag -0.114151 3 Ag 0.114151 4 Ag -0.114151 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1733.4852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7794 YY= -81.0760 ZZ= -80.6939 XY= 0.0000 XZ= 4.5404 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0704 YY= -2.2262 ZZ= -1.8441 XY= 0.0000 XZ= 4.5404 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.6772 YYY= 0.0000 ZZZ= -152.7606 XYY= -95.2931 XXY= 0.0000 XXZ= -36.5148 XZZ= -89.1138 YZZ= 0.0000 YYZ= -51.1613 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1361.9758 YYYY= -107.4049 ZZZZ= -1552.5898 XXXY= 0.0000 XXXZ= 103.6811 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 45.3346 ZZZY= 0.0000 XXYY= -255.2371 XXZZ= -469.0654 YYZZ= -282.3860 XXYZ= 0.0000 YYXZ= 21.2638 ZZXY= 0.0000 N-N= 3.816880947720D+02 E-N=-2.016746976606D+03 KE= 2.160538063051D+02 1\1\GINC-M64\FOpt\RB3LYP\LANL2DZ\Ag4\VNAMENSKIY\04-Jun-2008\0\\# B3LYP /LANL2DZ opt(VeryTight) Freq=Raman SCF=Tight Int=FineGrid nosymm\\Ag4\ \0,1\Ag,0.,0.,0.\Ag,0.,0.,2.812292\Ag,2.350711,0.,1.262058\Ag,2.350711 ,0.,-1.550234\\Version=IA32L-G03RevD.01\HF=-583.1748126\RMSD=2.539e-09 \RMSF=7.095e-06\Thermal=0.\Dipole=0.,0.,0.\PG=C02H [SGH(Ag4)]\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 1 minutes 15.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 4 13:31:30 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=1121,40=1,46=1/1,3,6; 2/15=1,40=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=1,69=2/1; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=4/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; --- Ag4 --- Redundant internal coordinates taken from checkpoint file: Ag4.chk Charge = 0 Multiplicity = 1 Ag,0,0.,0.,0. Ag,0,0.,0.,2.812292 Ag,0,2.350711,0.,1.262058 Ag,0,2.350711,0.,-1.550234 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8123 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.6681 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.8159 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.8159 calculate D2E/DX2 analytically ! ! R5 R(3,4) 2.8123 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 123.4038 calculate D2E/DX2 analytically ! ! A2 A(2,3,4) 123.4038 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 47 0 0.000000 0.000000 2.812292 3 47 0 2.350711 0.000000 1.262058 4 47 0 2.350711 0.000000 -1.550234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ag 0.000000 2 Ag 2.812292 0.000000 3 Ag 2.668077 2.815860 0.000000 4 Ag 2.815860 4.955550 2.812292 0.000000 Symmetry turned off by external request. Stoichiometry Ag4 Framework group C2H[SGH(Ag4)] Deg. of freedom 3 Full point group C2H Rotational constants (GHZ): 1.3281699 0.3850035 0.2984812 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 88 basis functions, 200 primitive gaussians, 96 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 381.6880947720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the checkpoint file: Ag4.chk 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -583.174812580 A.U. after 1 cycles Convg = 0.1295D-08 -V/T = 3.6992 S**2 = 0.0000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 38 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.59250656D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. 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 5 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=TTTT 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. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 15 IRICut= 15 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 15 degrees of freedom in the 1st order CPHF. 13 vectors were produced by pass 0. AX will form 13 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 9 vectors were produced by pass 6. 4 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 88 with in-core refinement. Isotropic polarizability for W= 0.000000 193.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.62126 -3.62093 -3.59024 -3.59022 -2.26482 Alpha occ. eigenvalues -- -2.26023 -2.25933 -2.25887 -2.25872 -2.25833 Alpha occ. eigenvalues -- -2.23061 -2.23053 -2.22845 -2.22841 -2.22614 Alpha occ. eigenvalues -- -2.22613 -0.38302 -0.38155 -0.36677 -0.36137 Alpha occ. eigenvalues -- -0.35946 -0.35559 -0.34639 -0.34390 -0.33475 Alpha occ. eigenvalues -- -0.33264 -0.32061 -0.31507 -0.31484 -0.31458 Alpha occ. eigenvalues -- -0.31312 -0.31068 -0.31046 -0.30933 -0.30677 Alpha occ. eigenvalues -- -0.29998 -0.25417 -0.17272 Alpha virt. eigenvalues -- -0.11347 -0.07299 -0.04678 -0.02140 -0.02026 Alpha virt. eigenvalues -- -0.00311 0.00340 0.02081 0.02800 0.04068 Alpha virt. eigenvalues -- 0.04209 0.04401 0.04542 0.07164 0.07965 Alpha virt. eigenvalues -- 0.08204 0.09379 0.10366 0.11301 0.12545 Alpha virt. eigenvalues -- 0.13907 0.14793 0.20632 0.21813 0.22201 Alpha virt. eigenvalues -- 0.22846 0.45180 0.49666 0.49932 0.50801 Alpha virt. eigenvalues -- 0.54573 0.55510 0.58555 0.60509 0.64575 Alpha virt. eigenvalues -- 0.70612 0.70657 0.71340 0.73100 0.74855 Alpha virt. eigenvalues -- 0.77882 0.81695 0.81961 0.85049 0.87705 Alpha virt. eigenvalues -- 0.98217 0.99799 1.41071 1.54530 1.58300 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.485164 0.151407 0.098933 0.150345 2 Ag 0.151407 18.818472 0.150345 -0.006073 3 Ag 0.098933 0.150345 18.485164 0.151407 4 Ag 0.150345 -0.006073 0.151407 18.818472 Mulliken atomic charges: 1 1 Ag 0.114151 2 Ag -0.114151 3 Ag 0.114151 4 Ag -0.114151 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.114151 2 Ag -0.114151 3 Ag 0.114151 4 Ag -0.114151 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.259701 2 Ag -0.259152 3 Ag 0.259349 4 Ag -0.259898 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.259701 2 Ag -0.259152 3 Ag 0.259349 4 Ag -0.259898 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1733.4852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7794 YY= -81.0760 ZZ= -80.6939 XY= 0.0000 XZ= 4.5404 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0704 YY= -2.2262 ZZ= -1.8441 XY= 0.0000 XZ= 4.5404 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.6771 YYY= 0.0000 ZZZ= -152.7606 XYY= -95.2931 XXY= 0.0000 XXZ= -36.5148 XZZ= -89.1138 YZZ= 0.0000 YYZ= -51.1613 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1361.9758 YYYY= -107.4049 ZZZZ= -1552.5898 XXXY= 0.0000 XXXZ= 103.6811 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 45.3346 ZZZY= 0.0000 XXYY= -255.2371 XXZZ= -469.0654 YYZZ= -282.3860 XXYZ= 0.0000 YYXZ= 21.2638 ZZXY= 0.0000 N-N= 3.816880947720D+02 E-N=-2.016746977826D+03 KE= 2.160538067596D+02 Exact polarizability: 191.415 -0.006 108.538 -68.166 0.011 280.736 Approx polarizability: 382.853 0.000 176.479-143.315 0.000 571.847 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2692. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000004229 0.000000000 -0.000007272 2 47 -0.000013312 0.000000000 -0.000007353 3 47 -0.000004229 0.000000000 0.000007272 4 47 0.000013312 0.000000000 0.000007353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013312 RMS 0.000007095 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 88 basis functions, 200 primitive gaussians, 96 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 381.6880947720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 382.0070873471 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -583.175154765 A.U. after 11 cycles Convg = 0.3493D-08 -V/T = 3.6992 S**2 = 0.0000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 38 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.59167968D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. 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 5 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. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 194.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.62580 -3.62498 -3.59470 -3.59439 -2.26916 Alpha occ. eigenvalues -- -2.26448 -2.26373 -2.26319 -2.26307 -2.26245 Alpha occ. eigenvalues -- -2.23503 -2.23475 -2.23286 -2.23264 -2.23057 Alpha occ. eigenvalues -- -2.23035 -0.38732 -0.38586 -0.37107 -0.36568 Alpha occ. eigenvalues -- -0.36376 -0.35989 -0.35069 -0.34820 -0.33904 Alpha occ. eigenvalues -- -0.33693 -0.32493 -0.31940 -0.31916 -0.31890 Alpha occ. eigenvalues -- -0.31743 -0.31500 -0.31478 -0.31364 -0.31108 Alpha occ. eigenvalues -- -0.30429 -0.25849 -0.17704 Alpha virt. eigenvalues -- -0.11787 -0.07737 -0.05122 -0.02617 -0.02513 Alpha virt. eigenvalues -- -0.00770 -0.00104 0.01640 0.02308 0.03354 Alpha virt. eigenvalues -- 0.03681 0.03995 0.04353 0.06795 0.07712 Alpha virt. eigenvalues -- 0.07767 0.08862 0.10168 0.10874 0.12143 Alpha virt. eigenvalues -- 0.13513 0.14395 0.20197 0.21395 0.21777 Alpha virt. eigenvalues -- 0.22433 0.44755 0.49235 0.49505 0.50371 Alpha virt. eigenvalues -- 0.54145 0.55084 0.58126 0.60080 0.64147 Alpha virt. eigenvalues -- 0.70185 0.70228 0.70911 0.72673 0.74427 Alpha virt. eigenvalues -- 0.77455 0.81264 0.81533 0.84626 0.87280 Alpha virt. eigenvalues -- 0.97788 0.99372 1.40643 1.54106 1.57875 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.473899 0.148325 0.098998 0.145772 2 Ag 0.148325 18.794060 0.155845 -0.005397 3 Ag 0.098998 0.155845 18.497585 0.154465 4 Ag 0.145772 -0.005397 0.154465 18.838441 Mulliken atomic charges: 1 1 Ag 0.133006 2 Ag -0.092832 3 Ag 0.093107 4 Ag -0.133281 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.133006 2 Ag -0.092832 3 Ag 0.093107 4 Ag -0.133281 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.282571 2 Ag -0.230422 3 Ag 0.236356 4 Ag -0.288505 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.282571 2 Ag -0.230422 3 Ag 0.236356 4 Ag -0.288505 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1734.8546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9209 Y= 0.0000 Z= 0.3296 Tot= 0.9781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.0122 YY= -81.0849 ZZ= -80.2941 XY= 0.0000 XZ= 4.3743 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4515 YY= -1.6212 ZZ= -0.8304 XY= 0.0000 XZ= 4.3743 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.2919 YYY= 0.0000 ZZZ= -148.0705 XYY= -96.5376 XXY= 0.0000 XXZ= -34.3702 XZZ= -93.7712 YZZ= 0.0000 YYZ= -50.6506 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1400.5954 YYYY= -107.5080 ZZZZ= -1541.8545 XXXY= 0.0000 XXXZ= 108.8480 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 42.0026 ZZZY= 0.0000 XXYY= -258.3222 XXZZ= -477.2731 YYZZ= -281.8268 XXYZ= 0.0000 YYXZ= 21.1674 ZZXY= 0.0000 N-N= 3.820070873471D+02 E-N=-2.017058501098D+03 KE= 2.160540387499D+02 Exact polarizability: 192.099 0.000 108.642 -68.794 0.000 282.064 Approx polarizability: 383.540 0.000 176.572-143.626 0.000 572.250 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000643822 0.000000000 0.000106775 2 47 0.000552151 0.000000000 -0.000120513 3 47 -0.000571007 0.000000000 0.000149638 4 47 0.000662678 0.000000000 -0.000135900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662678 RMS 0.000359555 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 88 basis functions, 200 primitive gaussians, 96 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 381.6880947720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 381.3691021969 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -583.175154765 A.U. after 11 cycles Convg = 0.3493D-08 -V/T = 3.6992 S**2 = 0.0000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 38 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.59167968D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. 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 5 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. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 194.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61741 -3.61658 -3.58631 -3.58600 -2.26076 Alpha occ. eigenvalues -- -2.25609 -2.25534 -2.25479 -2.25467 -2.25406 Alpha occ. eigenvalues -- -2.22664 -2.22636 -2.22447 -2.22424 -2.22217 Alpha occ. eigenvalues -- -2.22196 -0.37892 -0.37747 -0.36268 -0.35728 Alpha occ. eigenvalues -- -0.35536 -0.35149 -0.34229 -0.33981 -0.33064 Alpha occ. eigenvalues -- -0.32853 -0.31653 -0.31100 -0.31077 -0.31051 Alpha occ. eigenvalues -- -0.30904 -0.30660 -0.30639 -0.30525 -0.30269 Alpha occ. eigenvalues -- -0.29590 -0.25009 -0.16864 Alpha virt. eigenvalues -- -0.10947 -0.06897 -0.04283 -0.01777 -0.01674 Alpha virt. eigenvalues -- 0.00070 0.00736 0.02479 0.03147 0.04194 Alpha virt. eigenvalues -- 0.04521 0.04835 0.05192 0.07634 0.08552 Alpha virt. eigenvalues -- 0.08607 0.09701 0.11008 0.11714 0.12982 Alpha virt. eigenvalues -- 0.14352 0.15234 0.21036 0.22234 0.22616 Alpha virt. eigenvalues -- 0.23272 0.45595 0.50074 0.50344 0.51211 Alpha virt. eigenvalues -- 0.54984 0.55924 0.58966 0.60920 0.64986 Alpha virt. eigenvalues -- 0.71024 0.71067 0.71751 0.73513 0.75266 Alpha virt. eigenvalues -- 0.78294 0.82103 0.82372 0.85465 0.88120 Alpha virt. eigenvalues -- 0.98628 1.00211 1.41482 1.54945 1.58715 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.497585 0.154465 0.098998 0.155845 2 Ag 0.154465 18.838441 0.145772 -0.005397 3 Ag 0.098998 0.145772 18.473899 0.148325 4 Ag 0.155845 -0.005397 0.148325 18.794060 Mulliken atomic charges: 1 1 Ag 0.093107 2 Ag -0.133281 3 Ag 0.133006 4 Ag -0.092832 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.093107 2 Ag -0.133281 3 Ag 0.133006 4 Ag -0.092832 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.236356 2 Ag -0.288505 3 Ag 0.282571 4 Ag -0.230422 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.236356 2 Ag -0.288505 3 Ag 0.282571 4 Ag -0.230422 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1732.2541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9209 Y= 0.0000 Z= -0.3296 Tot= 0.9781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.6825 YY= -81.0849 ZZ= -81.1261 XY= 0.0000 XZ= 4.7618 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6153 YY= -2.7871 ZZ= -2.8282 XY= 0.0000 XZ= 4.7618 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -253.5415 YYY= 0.0000 ZZZ= -157.5120 XYY= -94.0696 XXY= 0.0000 XXZ= -38.6153 XZZ= -84.4247 YZZ= 0.0000 YYZ= -51.6832 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1326.9641 YYYY= -107.5080 ZZZZ= -1564.3609 XXXY= 0.0000 XXXZ= 99.4806 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 49.5249 ZZZY= 0.0000 XXYY= -252.5207 XXZZ= -461.8090 YYZZ= -283.1300 XXYZ= 0.0000 YYXZ= 21.5111 ZZXY= 0.0000 N-N= 3.813691021969D+02 E-N=-2.016420515948D+03 KE= 2.160540387499D+02 Exact polarizability: 192.099 0.000 108.642 -68.794 0.000 282.064 Approx polarizability: 383.540 0.000 176.572-143.626 0.000 572.250 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000571007 0.000000000 -0.000149638 2 47 -0.000662678 0.000000000 0.000135900 3 47 0.000643822 0.000000000 -0.000106775 4 47 -0.000552151 0.000000000 0.000120513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662678 RMS 0.000359555 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 88 basis functions, 200 primitive gaussians, 96 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 381.6880947720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 381.6880947720 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -583.175006405 A.U. after 10 cycles Convg = 0.1518D-09 -V/T = 3.6992 S**2 = 0.0000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 38 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.59240813D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. 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 5 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. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 194.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.62132 -3.62099 -3.59030 -3.59028 -2.26489 Alpha occ. eigenvalues -- -2.26029 -2.25940 -2.25894 -2.25878 -2.25839 Alpha occ. eigenvalues -- -2.23067 -2.23059 -2.22851 -2.22847 -2.22620 Alpha occ. eigenvalues -- -2.22620 -0.38308 -0.38162 -0.36683 -0.36143 Alpha occ. eigenvalues -- -0.35952 -0.35565 -0.34645 -0.34396 -0.33481 Alpha occ. eigenvalues -- -0.33270 -0.32068 -0.31514 -0.31490 -0.31464 Alpha occ. eigenvalues -- -0.31319 -0.31074 -0.31052 -0.30939 -0.30683 Alpha occ. eigenvalues -- -0.30005 -0.25424 -0.17279 Alpha virt. eigenvalues -- -0.11355 -0.07310 -0.04687 -0.02144 -0.02026 Alpha virt. eigenvalues -- -0.00391 0.00376 0.01932 0.02908 0.04082 Alpha virt. eigenvalues -- 0.04105 0.04209 0.04812 0.07162 0.07963 Alpha virt. eigenvalues -- 0.08210 0.09378 0.10363 0.11333 0.12559 Alpha virt. eigenvalues -- 0.13905 0.14804 0.20634 0.21818 0.22203 Alpha virt. eigenvalues -- 0.22842 0.45179 0.49661 0.49927 0.50796 Alpha virt. eigenvalues -- 0.54568 0.55506 0.58550 0.60505 0.64571 Alpha virt. eigenvalues -- 0.70608 0.70652 0.71334 0.73097 0.74851 Alpha virt. eigenvalues -- 0.77878 0.81691 0.81956 0.85046 0.87704 Alpha virt. eigenvalues -- 0.98212 0.99794 1.41068 1.54527 1.58296 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.485095 0.151494 0.098962 0.150431 2 Ag 0.151494 18.818093 0.150431 -0.006000 3 Ag 0.098962 0.150431 18.485095 0.151494 4 Ag 0.150431 -0.006000 0.151494 18.818093 Mulliken atomic charges: 1 1 Ag 0.114018 2 Ag -0.114018 3 Ag 0.114018 4 Ag -0.114018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.114018 2 Ag -0.114018 3 Ag 0.114018 4 Ag -0.114018 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.259867 2 Ag -0.259867 3 Ag 0.259867 4 Ag -0.259867 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.259867 2 Ag -0.259867 3 Ag 0.259867 4 Ag -0.259867 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1733.5166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5215 Z= 0.0000 Tot= 0.5215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7882 YY= -81.0954 ZZ= -80.7081 XY= -0.6129 XZ= 4.5445 YZ= -0.3291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0757 YY= -2.2315 ZZ= -1.8442 XY= -0.6129 XZ= 4.5445 YZ= -0.3291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.7081 YYY= -1.9287 ZZZ= -152.7874 XYY= -95.3159 XXY= -2.0965 XXZ= -36.5107 XZZ= -89.1252 YZZ= -2.7254 YYZ= -51.1735 XYZ= 0.4827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.2278 YYYY= -107.6275 ZZZZ= -1552.9989 XXXY= -5.6990 XXXZ= 103.7594 YYYX= -2.2669 YYYZ= -1.2171 ZZZX= 45.3769 ZZZY= -4.8973 XXYY= -255.3485 XXZZ= -469.1653 YYZZ= -282.5494 XXYZ= 0.7209 YYXZ= 21.3035 ZZXY= -2.1060 N-N= 3.816880947720D+02 E-N=-2.016742734693D+03 KE= 2.160539400912D+02 Exact polarizability: 191.653 0.000 108.622 -68.644 0.000 281.977 Approx polarizability: 382.976 0.000 176.561-143.483 0.000 572.191 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000008563 -0.000091089 -0.000014175 2 47 -0.000019611 0.000091089 0.000004367 3 47 0.000008563 -0.000091089 0.000014175 4 47 0.000019611 0.000091089 -0.000004367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091089 RMS 0.000053654 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 88 basis functions, 200 primitive gaussians, 96 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 381.6880947720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 381.6880947720 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -583.175006405 A.U. after 10 cycles Convg = 0.1518D-09 -V/T = 3.6992 S**2 = 0.0000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 38 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.59240813D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. 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 5 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. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 194.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.62132 -3.62099 -3.59030 -3.59028 -2.26489 Alpha occ. eigenvalues -- -2.26029 -2.25940 -2.25894 -2.25878 -2.25839 Alpha occ. eigenvalues -- -2.23067 -2.23059 -2.22851 -2.22847 -2.22620 Alpha occ. eigenvalues -- -2.22620 -0.38308 -0.38162 -0.36683 -0.36143 Alpha occ. eigenvalues -- -0.35952 -0.35565 -0.34645 -0.34396 -0.33481 Alpha occ. eigenvalues -- -0.33270 -0.32068 -0.31514 -0.31490 -0.31464 Alpha occ. eigenvalues -- -0.31319 -0.31074 -0.31052 -0.30939 -0.30683 Alpha occ. eigenvalues -- -0.30005 -0.25424 -0.17279 Alpha virt. eigenvalues -- -0.11355 -0.07310 -0.04687 -0.02144 -0.02026 Alpha virt. eigenvalues -- -0.00391 0.00376 0.01932 0.02908 0.04082 Alpha virt. eigenvalues -- 0.04105 0.04209 0.04812 0.07162 0.07963 Alpha virt. eigenvalues -- 0.08210 0.09378 0.10363 0.11333 0.12559 Alpha virt. eigenvalues -- 0.13905 0.14804 0.20634 0.21818 0.22203 Alpha virt. eigenvalues -- 0.22842 0.45179 0.49661 0.49927 0.50796 Alpha virt. eigenvalues -- 0.54568 0.55506 0.58550 0.60505 0.64571 Alpha virt. eigenvalues -- 0.70608 0.70652 0.71334 0.73097 0.74851 Alpha virt. eigenvalues -- 0.77878 0.81691 0.81956 0.85046 0.87704 Alpha virt. eigenvalues -- 0.98212 0.99794 1.41068 1.54527 1.58296 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.485095 0.151494 0.098962 0.150431 2 Ag 0.151494 18.818093 0.150431 -0.006000 3 Ag 0.098962 0.150431 18.485095 0.151494 4 Ag 0.150431 -0.006000 0.151494 18.818093 Mulliken atomic charges: 1 1 Ag 0.114018 2 Ag -0.114018 3 Ag 0.114018 4 Ag -0.114018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.114018 2 Ag -0.114018 3 Ag 0.114018 4 Ag -0.114018 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.259867 2 Ag -0.259867 3 Ag 0.259867 4 Ag -0.259867 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.259867 2 Ag -0.259867 3 Ag 0.259867 4 Ag -0.259867 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1733.5166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.5215 Z= 0.0000 Tot= 0.5215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7882 YY= -81.0954 ZZ= -80.7081 XY= 0.6129 XZ= 4.5445 YZ= 0.3291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0757 YY= -2.2315 ZZ= -1.8442 XY= 0.6129 XZ= 4.5445 YZ= 0.3291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.7081 YYY= 1.9287 ZZZ= -152.7874 XYY= -95.3159 XXY= 2.0965 XXZ= -36.5107 XZZ= -89.1252 YZZ= 2.7254 YYZ= -51.1735 XYZ= -0.4827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.2278 YYYY= -107.6275 ZZZZ= -1552.9989 XXXY= 5.6990 XXXZ= 103.7594 YYYX= 2.2669 YYYZ= 1.2171 ZZZX= 45.3769 ZZZY= 4.8973 XXYY= -255.3485 XXZZ= -469.1653 YYZZ= -282.5494 XXYZ= -0.7209 YYXZ= 21.3035 ZZXY= 2.1060 N-N= 3.816880947720D+02 E-N=-2.016742734693D+03 KE= 2.160539400912D+02 Exact polarizability: 191.653 0.000 108.622 -68.644 0.000 281.977 Approx polarizability: 382.976 0.000 176.561-143.483 0.000 572.191 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000008563 0.000091089 -0.000014175 2 47 -0.000019611 -0.000091089 0.000004367 3 47 0.000008563 0.000091089 0.000014175 4 47 0.000019611 -0.000091089 -0.000004367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091089 RMS 0.000053654 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 88 basis functions, 200 primitive gaussians, 96 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 381.6880947720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 381.8593566291 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -583.175316006 A.U. after 11 cycles Convg = 0.3760D-08 -V/T = 3.6992 S**2 = 0.0000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 38 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.59243337D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. 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 5 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. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 194.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.62376 -3.62325 -3.59294 -3.59238 -2.26724 Alpha occ. eigenvalues -- -2.26263 -2.26178 -2.26126 -2.26119 -2.26068 Alpha occ. eigenvalues -- -2.23324 -2.23275 -2.23106 -2.23067 -2.22876 Alpha occ. eigenvalues -- -2.22838 -0.38543 -0.38398 -0.36918 -0.36380 Alpha occ. eigenvalues -- -0.36188 -0.35801 -0.34881 -0.34632 -0.33716 Alpha occ. eigenvalues -- -0.33504 -0.32304 -0.31751 -0.31728 -0.31702 Alpha occ. eigenvalues -- -0.31555 -0.31311 -0.31289 -0.31175 -0.30919 Alpha occ. eigenvalues -- -0.30241 -0.25660 -0.17516 Alpha virt. eigenvalues -- -0.11592 -0.07559 -0.04936 -0.02429 -0.02305 Alpha virt. eigenvalues -- -0.00633 0.00044 0.01843 0.02492 0.03577 Alpha virt. eigenvalues -- 0.03791 0.04217 0.04591 0.07039 0.07804 Alpha virt. eigenvalues -- 0.07951 0.09278 0.10227 0.11062 0.12318 Alpha virt. eigenvalues -- 0.13722 0.14620 0.20378 0.21581 0.21983 Alpha virt. eigenvalues -- 0.22626 0.44946 0.49420 0.49698 0.50559 Alpha virt. eigenvalues -- 0.54334 0.55274 0.58314 0.60270 0.64336 Alpha virt. eigenvalues -- 0.70374 0.70418 0.71100 0.72863 0.74616 Alpha virt. eigenvalues -- 0.77643 0.81447 0.81722 0.84824 0.87470 Alpha virt. eigenvalues -- 0.97976 0.99563 1.40831 1.54301 1.58063 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.479233 0.147644 0.099139 0.149686 2 Ag 0.147644 18.858271 0.150358 -0.004997 3 Ag 0.099139 0.150358 18.491897 0.155455 4 Ag 0.149686 -0.004997 0.155455 18.776028 Mulliken atomic charges: 1 1 Ag 0.124298 2 Ag -0.151276 3 Ag 0.103150 4 Ag -0.076173 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.124298 2 Ag -0.151276 3 Ag 0.103150 4 Ag -0.076173 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.271781 2 Ag -0.313163 3 Ag 0.246710 4 Ag -0.205328 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.271781 2 Ag -0.313163 3 Ag 0.246710 4 Ag -0.205328 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1734.3157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3297 Y= 0.0000 Z= -1.3553 Tot= 1.3948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0184 YY= -81.0874 ZZ= -82.5607 XY= 0.0000 XZ= 3.1964 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2038 YY= -1.8652 ZZ= -3.3385 XY= 0.0000 XZ= 3.1964 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -260.1969 YYY= 0.0000 ZZZ= -171.5115 XYY= -94.7901 XXY= 0.0000 XXZ= -42.0412 XZZ= -85.9214 YZZ= 0.0000 YYZ= -53.0836 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1350.0675 YYYY= -107.5351 ZZZZ= -1601.1375 XXXY= 0.0000 XXXZ= 89.3432 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 34.3868 ZZZY= 0.0000 XXYY= -254.1058 XXZZ= -465.0440 YYZZ= -285.2057 XXYZ= 0.0000 YYXZ= 19.4360 ZZXY= 0.0000 N-N= 3.818593566291D+02 E-N=-2.016906741120D+03 KE= 2.160541762369D+02 Exact polarizability: 191.876 0.000 108.779 -68.861 0.000 283.045 Approx polarizability: 383.240 0.000 176.715-143.832 0.000 573.614 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000113581 0.000000000 -0.000797596 2 47 -0.000151750 0.000000000 0.000849101 3 47 0.000141117 0.000000000 -0.000747753 4 47 -0.000102947 0.000000000 0.000696247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849101 RMS 0.000453456 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 88 basis functions, 200 primitive gaussians, 96 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 381.6880947720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T NBF= 88 NBsUse= 88 1.00D-06 NBFU= 88 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 381.5168329149 hartrees. Initial guess read from the read-write file: 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. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -583.175316006 A.U. after 11 cycles Convg = 0.3760D-08 -V/T = 3.6992 S**2 = 0.0000 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 38 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.59243337D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2577. 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 5 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. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 194.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.61926 -3.61874 -3.58844 -3.58787 -2.26274 Alpha occ. eigenvalues -- -2.25812 -2.25728 -2.25675 -2.25668 -2.25618 Alpha occ. eigenvalues -- -2.22874 -2.22824 -2.22656 -2.22616 -2.22426 Alpha occ. eigenvalues -- -2.22387 -0.38092 -0.37947 -0.36468 -0.35929 Alpha occ. eigenvalues -- -0.35737 -0.35350 -0.34430 -0.34181 -0.33265 Alpha occ. eigenvalues -- -0.33054 -0.31853 -0.31300 -0.31278 -0.31252 Alpha occ. eigenvalues -- -0.31104 -0.30860 -0.30838 -0.30724 -0.30469 Alpha occ. eigenvalues -- -0.29790 -0.25210 -0.17065 Alpha virt. eigenvalues -- -0.11141 -0.07109 -0.04485 -0.01978 -0.01854 Alpha virt. eigenvalues -- -0.00182 0.00494 0.02294 0.02943 0.04028 Alpha virt. eigenvalues -- 0.04242 0.04668 0.05042 0.07490 0.08254 Alpha virt. eigenvalues -- 0.08402 0.09729 0.10677 0.11513 0.12768 Alpha virt. eigenvalues -- 0.14173 0.15071 0.20829 0.22032 0.22434 Alpha virt. eigenvalues -- 0.23076 0.45397 0.49871 0.50148 0.51010 Alpha virt. eigenvalues -- 0.54785 0.55724 0.58765 0.60721 0.64787 Alpha virt. eigenvalues -- 0.70825 0.70869 0.71550 0.73314 0.75067 Alpha virt. eigenvalues -- 0.78093 0.81898 0.82173 0.85275 0.87920 Alpha virt. eigenvalues -- 0.98426 1.00013 1.41282 1.54752 1.58514 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.491897 0.155455 0.099139 0.150358 2 Ag 0.155455 18.776028 0.149686 -0.004997 3 Ag 0.099139 0.149686 18.479233 0.147644 4 Ag 0.150358 -0.004997 0.147644 18.858271 Mulliken atomic charges: 1 1 Ag 0.103150 2 Ag -0.076173 3 Ag 0.124298 4 Ag -0.151276 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.103150 2 Ag -0.076173 3 Ag 0.124298 4 Ag -0.151276 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.246710 2 Ag -0.205328 3 Ag 0.271781 4 Ag -0.313163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.246710 2 Ag -0.205328 3 Ag 0.271781 4 Ag -0.313163 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1732.9248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3297 Y= 0.0000 Z= 1.3553 Tot= 1.3948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.5685 YY= -81.0874 ZZ= -79.1398 XY= 0.0000 XZ= 5.9662 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0301 YY= -2.4889 ZZ= -0.5412 XY= 0.0000 XZ= 5.9662 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -267.2564 YYY= 0.0000 ZZZ= -134.6015 XYY= -95.8230 XXY= 0.0000 XXZ= -30.8140 XZZ= -92.5705 YZZ= 0.0000 YYZ= -49.2534 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1374.6917 YYYY= -107.5351 ZZZZ= -1513.4213 XXXY= 0.0000 XXXZ= 119.1229 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 57.9013 ZZZY= 0.0000 XXYY= -256.5338 XXZZ= -474.7221 YYZZ= -280.3718 XXYZ= 0.0000 YYXZ= 23.2861 ZZXY= 0.0000 N-N= 3.815168329149D+02 E-N=-2.016564217406D+03 KE= 2.160541762369D+02 Exact polarizability: 191.876 0.000 108.779 -68.861 0.000 283.045 Approx polarizability: 383.240 0.000 176.715-143.832 0.000 573.614 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000141117 0.000000000 0.000747753 2 47 0.000102947 0.000000000 -0.000696247 3 47 -0.000113581 0.000000000 0.000797596 4 47 0.000151750 0.000000000 -0.000849101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849101 RMS 0.000453456 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 4.28D-10 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 2.24D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 1.43D+00 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 6.56D-06 Final packed hyperpolarizability: K= 1 block: 1 1 -0.277451D-05 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.192465D-05 2 0.000000D+00 -0.271139D-05 3 -0.214465D-05 0.000000D+00 0.388399D-05 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 7 EMax= 1.89D-02 Full mass-weighted force constant matrix: Low frequencies --- -7.0116 -4.6506 -3.3256 -0.0002 0.0001 0.0001 Low frequencies --- 34.4006 70.7838 76.6530 Diagonal vibrational polarizability: 12.5113461 1.9203945 9.5508070 Diagonal vibrational hyperpolarizability: -0.7680800 0.0036653 1.0049976 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 BU BG ?A Frequencies -- 34.4006 70.7801 76.6530 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.0745 0.3156 0.3701 IR Inten -- 0.0844 0.0000 2.9558 Raman Activ -- 0.0000 5.6644 0.0000 Depolar (P) -- 0.2580 0.7476 0.4697 Depolar (U) -- 0.4102 0.8556 0.6392 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.50 0.00 -0.29 0.00 0.55 -0.44 0.00 -0.23 2 47 0.00 -0.50 0.00 -0.30 0.00 -0.15 0.44 0.00 0.23 3 47 0.00 0.50 0.00 0.29 0.00 -0.55 -0.44 0.00 -0.23 4 47 0.00 -0.50 0.00 0.30 0.00 0.15 0.44 0.00 0.23 4 5 6 BG ?A BG Frequencies -- 99.5560 151.2815 174.6131 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.6243 1.4415 1.9204 IR Inten -- 0.0000 7.2494 0.0000 Raman Activ -- 42.1478 0.0000 35.7028 Depolar (P) -- 0.3072 0.1433 0.0418 Depolar (U) -- 0.4700 0.2507 0.0803 Atom AN X Y Z X Y Z X Y Z 1 47 0.21 0.00 0.10 -0.23 0.00 0.44 0.59 0.00 0.32 2 47 -0.31 0.00 0.59 0.23 0.00 -0.44 0.11 0.00 -0.21 3 47 -0.21 0.00 -0.10 -0.23 0.00 0.44 -0.59 0.00 -0.32 4 47 0.31 0.00 -0.59 0.23 0.00 -0.44 -0.11 0.00 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 47 and mass 106.90509 Atom 3 has atomic number 47 and mass 106.90509 Atom 4 has atomic number 47 and mass 106.90509 Molecular mass: 427.62036 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1358.818014687.596826046.41483 X -0.47490 0.88004 0.00000 Y 0.00000 0.00000 1.00000 Z 0.88004 0.47490 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06374 0.01848 0.01432 Rotational constants (GHZ): 1.32817 0.38500 0.29848 Zero-point vibrational energy 3632.4 (Joules/Mol) 0.86816 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.49 101.84 110.29 143.24 217.66 (Kelvin) 251.23 Zero-point correction= 0.001383 (Hartree/Particle) Thermal correction to Energy= 0.008635 Thermal correction to Enthalpy= 0.009579 Thermal correction to Gibbs Free Energy= -0.036443 Sum of electronic and zero-point Energies= -583.173429 Sum of electronic and thermal Energies= -583.166178 Sum of electronic and thermal Enthalpies= -583.165234 Sum of electronic and thermal Free Energies= -583.211256 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.418 17.601 96.862 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.049 Rotational 0.889 2.981 30.644 Vibrational 3.641 11.640 22.169 Vibration 1 0.594 1.983 5.558 Vibration 2 0.598 1.968 4.132 Vibration 3 0.599 1.965 3.975 Vibration 4 0.604 1.949 3.463 Vibration 5 0.619 1.901 2.656 Vibration 6 0.627 1.874 2.385 Q Log10(Q) Ln(Q) Total Bot 0.579100D+17 16.762754 38.597667 Total V=0 0.250678D+18 17.399116 40.062946 Vib (Bot) 0.149999D+03 2.176090 5.010632 Vib (Bot) 1 0.601696D+01 0.779377 1.794581 Vib (Bot) 2 0.291354D+01 0.464422 1.069370 Vib (Bot) 3 0.268806D+01 0.429439 0.988820 Vib (Bot) 4 0.206161D+01 0.314206 0.723486 Vib (Bot) 5 0.133984D+01 0.127054 0.292553 Vib (Bot) 6 0.115237D+01 0.061592 0.141821 Vib (V=0) 0.649310D+03 2.812452 6.475911 Vib (V=0) 1 0.653769D+01 0.815425 1.877585 Vib (V=0) 2 0.345614D+01 0.538591 1.240151 Vib (V=0) 3 0.323417D+01 0.509763 1.173772 Vib (V=0) 4 0.262137D+01 0.418529 0.963698 Vib (V=0) 5 0.193010D+01 0.285580 0.657571 Vib (V=0) 6 0.175617D+01 0.244566 0.563134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.347570D+09 8.541043 19.666478 Rotational 0.111076D+07 6.045621 13.920557 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000004229 0.000000000 -0.000007272 2 47 -0.000013312 0.000000000 -0.000007353 3 47 -0.000004229 0.000000000 0.000007272 4 47 0.000013312 0.000000000 0.000007353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013312 RMS 0.000007095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000191 RMS 0.000000125 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 R3 R4 R5 R1 0.02220 R2 0.00147 0.04219 R3 0.00197 0.00136 0.02173 R4 0.00835 0.00136 -0.00158 0.02173 R5 -0.00143 0.00147 0.00835 0.00197 0.02220 A1 -0.00175 -0.00872 -0.00171 0.00421 0.00427 A2 0.00427 -0.00872 0.00421 -0.00170 -0.00175 A1 A2 A1 0.00420 A2 0.00003 0.00420 Eigenvalues --- 0.01013 0.02126 0.02986 0.03116 0.04604 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 34.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 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 5.31446 0.00000 0.00000 0.00001 0.00001 5.31447 R2 5.04193 0.00000 0.00000 0.00000 0.00000 5.04193 R3 5.32120 0.00000 0.00000 -0.00001 -0.00001 5.32119 R4 5.32120 0.00000 0.00000 -0.00001 -0.00001 5.32119 R5 5.31446 0.00000 0.00000 0.00001 0.00001 5.31447 A1 2.15380 0.00000 0.00000 0.00000 0.00000 2.15380 A2 2.15380 0.00000 0.00000 0.00000 0.00000 2.15380 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.805822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-M64\Freq\RB3LYP\LANL2DZ\Ag4\VNAMENSKIY\04-Jun-2008\0\\#N Geom =AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\Ag4\\0,1\A g,0.,0.,0.\Ag,0.,0.,2.812292\Ag,2.350711,0.,1.262058\Ag,2.350711,0.,-1 .550234\\Version=IA32L-G03RevD.01\HF=-583.1748126\RMSD=1.295e-09\RMSF= 7.095e-06\ZeroPoint=0.0013835\Thermal=0.0086346\Dipole=0.,0.,0.\Dipole Deriv=0.3219299,-0.000002,-0.0688099,-0.0000025,0.048116,0.0000058,-0. 0677554,0.0000168,0.4090573,-0.3210954,-0.0000059,0.0668644,-0.000012, -0.0481152,0.0000225,0.0673351,0.0000064,-0.4082454,0.3209615,-0.00000 99,-0.0664037,-0.0000026,0.0481158,0.0000073,-0.0676458,-0.0000035,0.4 089704,-0.321796,0.0000178,0.0683491,0.0000172,-0.0481166,-0.0000357,0 .0680661,-0.0000197,-0.4097823\Polar=191.4153619,-0.0063084,108.537986 4,-68.1656051,0.0107333,280.7359601\PolarDeriv=-22.7725913,0.,-7.16311 71,-5.6873576,0.,-10.0867183,0.,-8.0507781,0.,0.,-4.3281125,0.,-7.9161 946,0.,-3.8654721,-5.8592019,0.,-9.8956582,-23.5213915,0.,-3.5270861,1 8.8867931,0.,-6.185132,0.,-10.6544289,0.,0.,19.781028,0.,8.4137741,0., 6.5626761,-11.9263928,0.,46.9309147,22.7725913,0.,7.1631171,5.6873576, 0.,10.0867183,0.,8.0507781,0.,0.,4.3281125,0.,7.9161946,0.,3.8654722,5 .8592019,0.,9.8956582,23.5213915,0.,3.5270861,-18.8867932,0.,6.185132, 0.,10.6544289,0.,0.,-19.781028,0.,-8.4137741,0.,-6.5626761,11.9263928, 0.,-46.9309147\HyperPolar=-0.0000028,0.,-0.0000003,0.0000009,0.0000019 ,0.0000004,-0.0000027,-0.0000021,-0.0000007,0.0000039\PG=C02H [SGH(Ag4 )]\NImag=0\\0.05549002,0.,0.00109757,0.01354143,0.,0.03837489,-0.00251 986,0.,0.00686991,0.01705057,0.,-0.00119467,-0.00000003,0.,0.00115306, -0.00196991,0.,-0.02683430,-0.01642946,0.,0.03910323,-0.03601028,0.,-0 .02781176,-0.01696079,0.00000002,0.01624090,0.05549088,0.,0.00129627,0 .,0.,-0.00119914,0.,0.,0.00109754,-0.02781105,0.,0.00032507,0.00740127 ,0.,-0.01186652,0.01354039,0.,0.03837516,-0.01695988,0.,0.00740042,0.0 0243008,-0.00000002,0.00215846,-0.00251982,0.,0.00686940,0.01704962,0. 00000002,-0.00119917,0.00000003,0.,0.00124075,0.,-0.00000004,-0.001194 68,0.,0.00000002,0.00115309,0.01623953,0.,-0.01186567,0.00215828,0.000 00003,-0.00040242,-0.00196954,0.,-0.02683372,-0.01642827,-0.00000002,0 .03910180\\-0.00000423,0.,0.00000727,0.00001331,0.,0.00000735,0.000004 23,0.,-0.00000727,-0.00001331,0.,-0.00000735\\\@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 15 minutes 6.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 4 14:03:02 2008.