Entering Gaussian System, Link 0=g03 Input=Ag4p1.gjf Output=Ag4p1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-24379.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 24380. 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=Ag4p1.chk %mem=60MW %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 +1 ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 2 Ag 0 x1 y1 z1 Ag 0 x2 y2 z2 Ag 0 x3 y3 z3 Ag 0 x4 y4 z4 Variables: x1 0.00001 y1 0. z1 0.00002 x2 0. y2 0. z2 2.83786 x3 2.39135 y3 0. z3 1.30564 x4 2.39136 y4 0. z4 -1.5322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8378 estimate D2E/DX2 ! ! R2 R(1,3) 2.7245 estimate D2E/DX2 ! ! R3 R(1,4) 2.8401 estimate D2E/DX2 ! ! R4 R(2,3) 2.8401 estimate D2E/DX2 ! ! R5 R(3,4) 2.8378 estimate D2E/DX2 ! ! A1 A(2,1,4) 122.6494 estimate D2E/DX2 ! ! A2 A(2,3,4) 122.6494 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 0.000013 0.000000 0.000022 2 47 0 -0.000003 0.000000 2.837860 3 47 0 2.391348 0.000000 1.305641 4 47 0 2.391364 0.000000 -1.532197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ag 0.000000 2 Ag 2.837838 0.000000 3 Ag 2.724541 2.840115 0.000000 4 Ag 2.840115 4.981569 2.837838 0.000000 Symmetry turned off by external request. Stoichiometry Ag4(1+,2) Framework group C2H[SGH(Ag4)] Deg. of freedom 3 Full point group C2H Rotational constants (GHZ): 1.2736868 0.3809924 0.2932683 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 37 beta electrons nuclear repulsion energy 377.6211568741 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= 2573. 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. of initial guess= 0.7500 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 and R2 integrals in memory in canonical form, NReq= 23537614. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(UB+HF-LYP) = -582.938787600 A.U. after 12 cycles Convg = 0.1235D-08 -V/T = 3.6956 S**2 = 0.7539 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.79068 -3.79044 -3.77781 -3.77779 -2.43323 Alpha occ. eigenvalues -- -2.43109 -2.43065 -2.42950 -2.42710 -2.42680 Alpha occ. eigenvalues -- -2.41837 -2.41821 -2.41721 -2.41714 -2.41482 Alpha occ. eigenvalues -- -2.41481 -0.55471 -0.54992 -0.54000 -0.53452 Alpha occ. eigenvalues -- -0.53436 -0.52931 -0.52338 -0.52030 -0.50647 Alpha occ. eigenvalues -- -0.50616 -0.50502 -0.50256 -0.50222 -0.50202 Alpha occ. eigenvalues -- -0.49753 -0.49694 -0.49544 -0.49528 -0.49300 Alpha occ. eigenvalues -- -0.48237 -0.42678 -0.34695 Alpha virt. eigenvalues -- -0.26843 -0.23090 -0.19626 -0.17492 -0.15890 Alpha virt. eigenvalues -- -0.14747 -0.13765 -0.10797 -0.09475 -0.07968 Alpha virt. eigenvalues -- -0.06921 -0.06563 -0.05581 -0.03706 -0.03636 Alpha virt. eigenvalues -- -0.03271 -0.01764 -0.00976 -0.00840 0.00096 Alpha virt. eigenvalues -- 0.01334 0.02012 0.04893 0.07040 0.07566 Alpha virt. eigenvalues -- 0.08049 0.29507 0.32226 0.33155 0.33185 Alpha virt. eigenvalues -- 0.37336 0.40404 0.40923 0.42692 0.46722 Alpha virt. eigenvalues -- 0.53003 0.53112 0.57093 0.57362 0.58880 Alpha virt. eigenvalues -- 0.61041 0.64204 0.65836 0.71204 0.71214 Alpha virt. eigenvalues -- 0.81349 0.82475 1.23079 1.29514 1.34871 Beta occ. eigenvalues -- -3.79018 -3.78995 -3.77704 -3.77702 -2.43260 Beta occ. eigenvalues -- -2.43016 -2.42971 -2.42887 -2.42704 -2.42673 Beta occ. eigenvalues -- -2.41800 -2.41782 -2.41661 -2.41653 -2.41452 Beta occ. eigenvalues -- -2.41451 -0.55193 -0.54969 -0.53765 -0.53386 Beta occ. eigenvalues -- -0.53196 -0.52766 -0.52100 -0.51902 -0.50474 Beta occ. eigenvalues -- -0.50430 -0.50238 -0.50199 -0.50076 -0.50035 Beta occ. eigenvalues -- -0.49584 -0.49512 -0.49365 -0.49253 -0.49069 Beta occ. eigenvalues -- -0.48164 -0.41523 Beta virt. eigenvalues -- -0.30024 -0.26520 -0.21907 -0.19223 -0.16432 Beta virt. eigenvalues -- -0.15809 -0.13924 -0.12919 -0.10822 -0.09026 Beta virt. eigenvalues -- -0.07717 -0.06863 -0.06388 -0.05373 -0.03556 Beta virt. eigenvalues -- -0.03421 -0.03245 -0.01518 -0.00674 -0.00517 Beta virt. eigenvalues -- 0.00085 0.01720 0.02329 0.05433 0.07490 Beta virt. eigenvalues -- 0.07557 0.08429 0.29884 0.32864 0.33285 Beta virt. eigenvalues -- 0.33903 0.37970 0.40998 0.41493 0.43513 Beta virt. eigenvalues -- 0.47494 0.53671 0.53743 0.57460 0.57795 Beta virt. eigenvalues -- 0.58841 0.61063 0.64679 0.66382 0.71341 Beta virt. eigenvalues -- 0.71629 0.81729 0.82921 1.23309 1.29582 Beta virt. eigenvalues -- 1.35200 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.338680 0.113851 0.111316 0.113158 2 Ag 0.113851 18.624833 0.113158 -0.028849 3 Ag 0.111316 0.113158 18.338680 0.113851 4 Ag 0.113158 -0.028849 0.113851 18.624833 Mulliken atomic charges: 1 1 Ag 0.322994 2 Ag 0.177006 3 Ag 0.322994 4 Ag 0.177006 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.322994 2 Ag 0.177006 3 Ag 0.322994 4 Ag 0.177006 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag -0.013128 0.021910 -0.026213 0.021301 2 Ag 0.021910 0.493354 0.021301 -0.040435 3 Ag -0.026213 0.021301 -0.013128 0.021910 4 Ag 0.021301 -0.040435 0.021910 0.493354 Mulliken atomic spin densities: 1 1 Ag 0.003871 2 Ag 0.496129 3 Ag 0.003871 4 Ag 0.496129 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 1726.9320 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7431 Y= 0.0000 Z= 3.1357 Tot= 6.5434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2476 YY= -74.4671 ZZ= -48.5182 XY= 0.0000 XZ= -2.1369 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8301 YY= -16.3895 ZZ= 9.5594 XY= 0.0000 XZ= -2.1369 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -200.2484 YYY= 0.0000 ZZZ= -97.6955 XYY= -89.0389 XXY= 0.0000 XXZ= -47.5319 XZZ= -65.6976 YZZ= 0.0000 YYZ= -48.6145 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.1753 YYYY= -82.3085 ZZZZ= -1170.7217 XXXY= 0.0000 XXXZ= 35.7767 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -4.4623 ZZZY= 0.0000 XXYY= -232.6030 XXZZ= -371.6025 YYZZ= -243.9721 XXYZ= 0.0000 YYXZ= 9.2612 ZZXY= 0.0000 N-N= 3.776211568741D+02 E-N=-1.995252318970D+03 KE= 2.162532298624D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00080 0.00029 0.00027 2 Ag(107 0.00008 -0.01365 -0.00487 -0.00455 3 Ag(107 0.00000 0.00080 0.00029 0.00027 4 Ag(107 0.00008 -0.01365 -0.00487 -0.00455 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002478 -0.017787 0.015309 2 Atom 0.009596 -0.011695 0.002098 3 Atom 0.002478 -0.017787 0.015309 4 Atom 0.009596 -0.011695 0.002098 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.009855 0.000000 2 Atom 0.000000 0.006015 0.000000 3 Atom 0.000000 -0.009855 0.000000 4 Atom 0.000000 0.006015 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 0.386 0.138 0.129 0.0000 1.0000 0.0000 1 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8791 0.0000 0.4767 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 0.0000 0.8791 Baa -0.0117 0.254 0.091 0.085 0.0000 1.0000 0.0000 2 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4853 0.0000 0.8743 Bcc 0.0129 -0.281 -0.100 -0.094 0.8743 0.0000 0.4853 Baa -0.0178 0.386 0.138 0.129 0.0000 1.0000 0.0000 3 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8791 0.0000 0.4767 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 0.0000 0.8791 Baa -0.0117 0.254 0.091 0.085 0.0000 1.0000 0.0000 4 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4853 0.0000 0.8743 Bcc 0.0129 -0.281 -0.100 -0.094 0.8743 0.0000 0.4853 --------------------------------------------------------------------------------- 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2573. 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 -0.000001516 0.000000000 0.000002552 2 47 0.000004460 0.000000000 0.000002469 3 47 0.000001516 0.000000000 -0.000002552 4 47 -0.000004460 0.000000000 -0.000002469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004460 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000094 RMS 0.000000069 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 0.06481 R2 0.00000 0.08098 R3 0.00000 0.00000 0.06453 R4 0.00000 0.00000 0.00000 0.06453 R5 0.00000 0.00000 0.00000 0.00000 0.06481 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 --- 0.06466 0.06467 0.06646 0.09640 0.09961 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.36274 0.00000 0.00000 0.00000 0.00000 5.36274 R2 5.14864 0.00000 0.00000 0.00000 0.00000 5.14864 R3 5.36704 0.00000 0.00000 0.00000 0.00000 5.36704 R4 5.36704 0.00000 0.00000 0.00000 0.00000 5.36704 R5 5.36274 0.00000 0.00000 0.00000 0.00000 5.36274 A1 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 A2 2.14064 0.00000 0.00000 0.00000 0.00000 2.14064 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.422509D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8378 -DE/DX = 0.0 ! ! R2 R(1,3) 2.7245 -DE/DX = 0.0 ! ! R3 R(1,4) 2.8401 -DE/DX = 0.0 ! ! R4 R(2,3) 2.8401 -DE/DX = 0.0 ! ! R5 R(3,4) 2.8378 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.6494 -DE/DX = 0.0 ! ! A2 A(2,3,4) 122.6494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000013 0.000000 0.000022 2 47 0 -0.000003 0.000000 2.837860 3 47 0 2.391348 0.000000 1.305641 4 47 0 2.391364 0.000000 -1.532197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ag 0.000000 2 Ag 2.837838 0.000000 3 Ag 2.724541 2.840115 0.000000 4 Ag 2.840115 4.981569 2.837838 0.000000 Symmetry turned off by external request. Stoichiometry Ag4(1+,2) Framework group C2H[SGH(Ag4)] Deg. of freedom 3 Full point group C2H Rotational constants (GHZ): 1.2736868 0.3809924 0.2932683 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.79068 -3.79044 -3.77781 -3.77779 -2.43323 Alpha occ. eigenvalues -- -2.43109 -2.43065 -2.42950 -2.42710 -2.42680 Alpha occ. eigenvalues -- -2.41837 -2.41821 -2.41721 -2.41714 -2.41482 Alpha occ. eigenvalues -- -2.41481 -0.55471 -0.54992 -0.54000 -0.53452 Alpha occ. eigenvalues -- -0.53436 -0.52931 -0.52338 -0.52030 -0.50647 Alpha occ. eigenvalues -- -0.50616 -0.50502 -0.50256 -0.50222 -0.50202 Alpha occ. eigenvalues -- -0.49753 -0.49694 -0.49544 -0.49528 -0.49300 Alpha occ. eigenvalues -- -0.48237 -0.42678 -0.34695 Alpha virt. eigenvalues -- -0.26843 -0.23090 -0.19626 -0.17492 -0.15890 Alpha virt. eigenvalues -- -0.14747 -0.13765 -0.10797 -0.09475 -0.07968 Alpha virt. eigenvalues -- -0.06921 -0.06563 -0.05581 -0.03706 -0.03636 Alpha virt. eigenvalues -- -0.03271 -0.01764 -0.00976 -0.00840 0.00096 Alpha virt. eigenvalues -- 0.01334 0.02012 0.04893 0.07040 0.07566 Alpha virt. eigenvalues -- 0.08049 0.29507 0.32226 0.33155 0.33185 Alpha virt. eigenvalues -- 0.37336 0.40404 0.40923 0.42692 0.46722 Alpha virt. eigenvalues -- 0.53003 0.53112 0.57093 0.57362 0.58880 Alpha virt. eigenvalues -- 0.61041 0.64204 0.65836 0.71204 0.71214 Alpha virt. eigenvalues -- 0.81349 0.82475 1.23079 1.29514 1.34871 Beta occ. eigenvalues -- -3.79018 -3.78995 -3.77704 -3.77702 -2.43260 Beta occ. eigenvalues -- -2.43016 -2.42971 -2.42887 -2.42704 -2.42673 Beta occ. eigenvalues -- -2.41800 -2.41782 -2.41661 -2.41653 -2.41452 Beta occ. eigenvalues -- -2.41451 -0.55193 -0.54969 -0.53765 -0.53386 Beta occ. eigenvalues -- -0.53196 -0.52766 -0.52100 -0.51902 -0.50474 Beta occ. eigenvalues -- -0.50430 -0.50238 -0.50199 -0.50076 -0.50035 Beta occ. eigenvalues -- -0.49584 -0.49512 -0.49365 -0.49253 -0.49069 Beta occ. eigenvalues -- -0.48164 -0.41523 Beta virt. eigenvalues -- -0.30024 -0.26520 -0.21907 -0.19223 -0.16432 Beta virt. eigenvalues -- -0.15809 -0.13924 -0.12919 -0.10822 -0.09026 Beta virt. eigenvalues -- -0.07717 -0.06863 -0.06388 -0.05373 -0.03556 Beta virt. eigenvalues -- -0.03421 -0.03245 -0.01518 -0.00674 -0.00517 Beta virt. eigenvalues -- 0.00085 0.01720 0.02329 0.05433 0.07490 Beta virt. eigenvalues -- 0.07557 0.08429 0.29884 0.32864 0.33285 Beta virt. eigenvalues -- 0.33903 0.37970 0.40998 0.41493 0.43513 Beta virt. eigenvalues -- 0.47494 0.53671 0.53743 0.57460 0.57795 Beta virt. eigenvalues -- 0.58841 0.61063 0.64679 0.66382 0.71341 Beta virt. eigenvalues -- 0.71629 0.81729 0.82921 1.23309 1.29582 Beta virt. eigenvalues -- 1.35200 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.338680 0.113851 0.111316 0.113158 2 Ag 0.113851 18.624833 0.113158 -0.028849 3 Ag 0.111316 0.113158 18.338680 0.113851 4 Ag 0.113158 -0.028849 0.113851 18.624833 Mulliken atomic charges: 1 1 Ag 0.322994 2 Ag 0.177006 3 Ag 0.322994 4 Ag 0.177006 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.322994 2 Ag 0.177006 3 Ag 0.322994 4 Ag 0.177006 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag -0.013128 0.021910 -0.026213 0.021301 2 Ag 0.021910 0.493354 0.021301 -0.040435 3 Ag -0.026213 0.021301 -0.013128 0.021910 4 Ag 0.021301 -0.040435 0.021910 0.493354 Mulliken atomic spin densities: 1 1 Ag 0.003871 2 Ag 0.496129 3 Ag 0.003871 4 Ag 0.496129 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 1726.9320 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7431 Y= 0.0000 Z= 3.1357 Tot= 6.5434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2476 YY= -74.4671 ZZ= -48.5182 XY= 0.0000 XZ= -2.1369 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8301 YY= -16.3895 ZZ= 9.5594 XY= 0.0000 XZ= -2.1369 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -200.2484 YYY= 0.0000 ZZZ= -97.6955 XYY= -89.0389 XXY= 0.0000 XXZ= -47.5319 XZZ= -65.6976 YZZ= 0.0000 YYZ= -48.6145 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.1753 YYYY= -82.3085 ZZZZ= -1170.7217 XXXY= 0.0000 XXXZ= 35.7767 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -4.4623 ZZZY= 0.0000 XXYY= -232.6030 XXZZ= -371.6025 YYZZ= -243.9721 XXYZ= 0.0000 YYXZ= 9.2612 ZZXY= 0.0000 N-N= 3.776211568741D+02 E-N=-1.995252318970D+03 KE= 2.162532298624D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00080 0.00029 0.00027 2 Ag(107 0.00008 -0.01365 -0.00487 -0.00455 3 Ag(107 0.00000 0.00080 0.00029 0.00027 4 Ag(107 0.00008 -0.01365 -0.00487 -0.00455 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002478 -0.017787 0.015309 2 Atom 0.009596 -0.011695 0.002098 3 Atom 0.002478 -0.017787 0.015309 4 Atom 0.009596 -0.011695 0.002098 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.009855 0.000000 2 Atom 0.000000 0.006015 0.000000 3 Atom 0.000000 -0.009855 0.000000 4 Atom 0.000000 0.006015 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 0.386 0.138 0.129 0.0000 1.0000 0.0000 1 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8791 0.0000 0.4767 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 0.0000 0.8791 Baa -0.0117 0.254 0.091 0.085 0.0000 1.0000 0.0000 2 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4853 0.0000 0.8743 Bcc 0.0129 -0.281 -0.100 -0.094 0.8743 0.0000 0.4853 Baa -0.0178 0.386 0.138 0.129 0.0000 1.0000 0.0000 3 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8791 0.0000 0.4767 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 0.0000 0.8791 Baa -0.0117 0.254 0.091 0.085 0.0000 1.0000 0.0000 4 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4853 0.0000 0.8743 Bcc 0.0129 -0.281 -0.100 -0.094 0.8743 0.0000 0.4853 --------------------------------------------------------------------------------- Input z-matrix variables are not compatible with final structure. 1\1\GINC-M64\FOpt\UB3LYP\LANL2DZ\Ag4(1+,2)\VNAMENSKIY\04-Jun-2008\0\\# B3LYP/LANL2DZ opt(VeryTight) Freq=Raman SCF=Tight Int=FineGrid nosymm \\Ag4 +1\\1,2\Ag,0.000013,0.,0.000022\Ag,-0.000003,0.,2.83786\Ag,2.391 348,0.,1.305641\Ag,2.391364,0.,-1.532197\\Version=IA32L-G03RevD.01\HF= -582.9387876\S2=0.753914\S2-1=0.\S2A=0.750004\RMSD=1.235e-09\RMSF=2.40 8e-06\Thermal=0.\Dipole=0.,0.,0.\PG=C02H [SGH(Ag4)]\\@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 4 14:06:37 2008. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/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=2,69=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=2,16=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 +1 ------ Redundant internal coordinates taken from checkpoint file: Ag4p1.chk Charge = 1 Multiplicity = 2 Ag,0,0.000013,0.,0.000022 Ag,0,-0.000003,0.,2.83786 Ag,0,2.391348,0.,1.305641 Ag,0,2.391364,0.,-1.532197 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8378 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.7245 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.8401 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.8401 calculate D2E/DX2 analytically ! ! R5 R(3,4) 2.8378 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.6494 calculate D2E/DX2 analytically ! ! A2 A(2,3,4) 122.6494 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 0.000013 0.000000 0.000022 2 47 0 -0.000003 0.000000 2.837860 3 47 0 2.391348 0.000000 1.305641 4 47 0 2.391364 0.000000 -1.532197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ag 0.000000 2 Ag 2.837838 0.000000 3 Ag 2.724541 2.840115 0.000000 4 Ag 2.840115 4.981569 2.837838 0.000000 Symmetry turned off by external request. Stoichiometry Ag4(1+,2) Framework group C2H[SGH(Ag4)] Deg. of freedom 3 Full point group C2H Rotational constants (GHZ): 1.2736868 0.3809924 0.2932683 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 37 beta electrons nuclear repulsion energy 377.6211568741 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= 2573. 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: Ag4p1.chk of initial guess= 0.7539 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 and R2 integrals in memory in canonical form, NReq= 23537614. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(UB+HF-LYP) = -582.938787600 A.U. after 1 cycles Convg = 0.1872D-09 -V/T = 3.6956 S**2 = 0.7539 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 37 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 37 NVA= 50 NVB= 51 **** Warning!!: The smallest alpha delta epsilon is 0.78520793D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2573. 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. Store integrals in memory, NReq= 22504021. 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. 12 vectors were produced by pass 0. AX will form 12 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. 12 vectors were produced by pass 6. 7 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.92D-15 Conv= 1.00D-12. Inverted reduced A of dimension 96 with in-core refinement. Isotropic polarizability for W= 0.000000 139.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.79068 -3.79044 -3.77781 -3.77779 -2.43323 Alpha occ. eigenvalues -- -2.43109 -2.43065 -2.42950 -2.42710 -2.42680 Alpha occ. eigenvalues -- -2.41837 -2.41821 -2.41721 -2.41714 -2.41482 Alpha occ. eigenvalues -- -2.41481 -0.55471 -0.54992 -0.54000 -0.53452 Alpha occ. eigenvalues -- -0.53436 -0.52931 -0.52338 -0.52030 -0.50647 Alpha occ. eigenvalues -- -0.50616 -0.50502 -0.50256 -0.50222 -0.50202 Alpha occ. eigenvalues -- -0.49753 -0.49694 -0.49544 -0.49528 -0.49300 Alpha occ. eigenvalues -- -0.48237 -0.42678 -0.34695 Alpha virt. eigenvalues -- -0.26843 -0.23090 -0.19626 -0.17492 -0.15890 Alpha virt. eigenvalues -- -0.14747 -0.13765 -0.10797 -0.09475 -0.07968 Alpha virt. eigenvalues -- -0.06921 -0.06563 -0.05581 -0.03706 -0.03636 Alpha virt. eigenvalues -- -0.03271 -0.01764 -0.00976 -0.00840 0.00096 Alpha virt. eigenvalues -- 0.01334 0.02012 0.04893 0.07040 0.07566 Alpha virt. eigenvalues -- 0.08049 0.29507 0.32226 0.33155 0.33185 Alpha virt. eigenvalues -- 0.37336 0.40404 0.40923 0.42692 0.46722 Alpha virt. eigenvalues -- 0.53003 0.53112 0.57093 0.57362 0.58880 Alpha virt. eigenvalues -- 0.61041 0.64204 0.65836 0.71204 0.71214 Alpha virt. eigenvalues -- 0.81349 0.82475 1.23079 1.29514 1.34871 Beta occ. eigenvalues -- -3.79018 -3.78995 -3.77704 -3.77702 -2.43260 Beta occ. eigenvalues -- -2.43016 -2.42971 -2.42887 -2.42704 -2.42673 Beta occ. eigenvalues -- -2.41800 -2.41782 -2.41661 -2.41653 -2.41452 Beta occ. eigenvalues -- -2.41451 -0.55193 -0.54969 -0.53765 -0.53386 Beta occ. eigenvalues -- -0.53196 -0.52766 -0.52100 -0.51902 -0.50474 Beta occ. eigenvalues -- -0.50430 -0.50238 -0.50199 -0.50076 -0.50035 Beta occ. eigenvalues -- -0.49584 -0.49512 -0.49365 -0.49253 -0.49069 Beta occ. eigenvalues -- -0.48164 -0.41523 Beta virt. eigenvalues -- -0.30024 -0.26520 -0.21907 -0.19223 -0.16432 Beta virt. eigenvalues -- -0.15809 -0.13924 -0.12919 -0.10822 -0.09026 Beta virt. eigenvalues -- -0.07717 -0.06863 -0.06388 -0.05373 -0.03556 Beta virt. eigenvalues -- -0.03421 -0.03245 -0.01518 -0.00674 -0.00517 Beta virt. eigenvalues -- 0.00085 0.01720 0.02329 0.05433 0.07490 Beta virt. eigenvalues -- 0.07557 0.08429 0.29884 0.32864 0.33285 Beta virt. eigenvalues -- 0.33903 0.37970 0.40998 0.41493 0.43513 Beta virt. eigenvalues -- 0.47494 0.53671 0.53743 0.57460 0.57795 Beta virt. eigenvalues -- 0.58841 0.61063 0.64679 0.66382 0.71341 Beta virt. eigenvalues -- 0.71629 0.81729 0.82921 1.23309 1.29582 Beta virt. eigenvalues -- 1.35200 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.338680 0.113851 0.111316 0.113158 2 Ag 0.113851 18.624833 0.113158 -0.028849 3 Ag 0.111316 0.113158 18.338680 0.113851 4 Ag 0.113158 -0.028849 0.113851 18.624833 Mulliken atomic charges: 1 1 Ag 0.322994 2 Ag 0.177006 3 Ag 0.322994 4 Ag 0.177006 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.322994 2 Ag 0.177006 3 Ag 0.322994 4 Ag 0.177006 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag -0.013128 0.021910 -0.026213 0.021301 2 Ag 0.021910 0.493354 0.021301 -0.040435 3 Ag -0.026213 0.021301 -0.013128 0.021910 4 Ag 0.021301 -0.040435 0.021910 0.493354 Mulliken atomic spin densities: 1 1 Ag 0.003871 2 Ag 0.496129 3 Ag 0.003871 4 Ag 0.496129 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.273966 2 Ag 0.226034 3 Ag 0.273966 4 Ag 0.226034 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.273966 2 Ag 0.226034 3 Ag 0.273966 4 Ag 0.226034 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1726.9320 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7431 Y= 0.0000 Z= 3.1357 Tot= 6.5434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2476 YY= -74.4671 ZZ= -48.5182 XY= 0.0000 XZ= -2.1369 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8301 YY= -16.3895 ZZ= 9.5594 XY= 0.0000 XZ= -2.1369 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -200.2484 YYY= 0.0000 ZZZ= -97.6955 XYY= -89.0389 XXY= 0.0000 XXZ= -47.5319 XZZ= -65.6976 YZZ= 0.0000 YYZ= -48.6145 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.1754 YYYY= -82.3085 ZZZZ= -1170.7217 XXXY= 0.0000 XXXZ= 35.7767 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -4.4623 ZZZY= 0.0000 XXYY= -232.6030 XXZZ= -371.6025 YYZZ= -243.9721 XXYZ= 0.0000 YYXZ= 9.2612 ZZXY= 0.0000 N-N= 3.776211568741D+02 E-N=-1.995252318808D+03 KE= 2.162532297985D+02 Exact polarizability: 141.337 0.000 78.621 -45.707 0.000 199.795 Approx polarizability: 245.617 0.000 118.754 -71.483 0.000 337.049 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00080 0.00029 0.00027 2 Ag(107 0.00008 -0.01365 -0.00487 -0.00455 3 Ag(107 0.00000 0.00080 0.00029 0.00027 4 Ag(107 0.00008 -0.01365 -0.00487 -0.00455 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002478 -0.017787 0.015309 2 Atom 0.009596 -0.011695 0.002098 3 Atom 0.002478 -0.017787 0.015309 4 Atom 0.009596 -0.011695 0.002098 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.009855 0.000000 2 Atom 0.000000 0.006015 0.000000 3 Atom 0.000000 -0.009855 0.000000 4 Atom 0.000000 0.006015 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 0.386 0.138 0.129 0.0000 1.0000 0.0000 1 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8791 0.0000 0.4767 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 0.0000 0.8791 Baa -0.0117 0.254 0.091 0.085 0.0000 1.0000 0.0000 2 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4853 0.0000 0.8743 Bcc 0.0129 -0.281 -0.100 -0.094 0.8743 0.0000 0.4853 Baa -0.0178 0.386 0.138 0.129 0.0000 1.0000 0.0000 3 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8791 0.0000 0.4767 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 0.0000 0.8791 Baa -0.0117 0.254 0.091 0.085 0.0000 1.0000 0.0000 4 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4853 0.0000 0.8743 Bcc 0.0129 -0.281 -0.100 -0.094 0.8743 0.0000 0.4853 --------------------------------------------------------------------------------- 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 -0.000001516 0.000000000 0.000002552 2 47 0.000004470 0.000000000 0.000002451 3 47 0.000001516 0.000000000 -0.000002552 4 47 -0.000004470 0.000000000 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004470 RMS 0.000002408 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 37 beta electrons nuclear repulsion energy 377.6211568741 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= 2573. 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 377.9456656731 hartrees. Initial guess read from the read-write file: of initial guess= 0.7539 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 and R2 integrals in memory in canonical form, NReq= 23537614. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(UB+HF-LYP) = -582.934770157 A.U. after 11 cycles Convg = 0.5609D-08 -V/T = 3.6956 S**2 = 0.7539 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 37 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 37 NVA= 50 NVB= 51 **** Warning!!: The smallest alpha delta epsilon is 0.78468135D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2573. 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. Store integrals in memory, NReq= 22503973. 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 1.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 139.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.79554 -3.79424 -3.78268 -3.78158 -2.43767 Alpha occ. eigenvalues -- -2.43575 -2.43465 -2.43371 -2.43190 -2.43066 Alpha occ. eigenvalues -- -2.42314 -2.42210 -2.42200 -2.42100 -2.41964 Alpha occ. eigenvalues -- -2.41864 -0.55905 -0.55426 -0.54434 -0.53884 Alpha occ. eigenvalues -- -0.53870 -0.53366 -0.52771 -0.52462 -0.51089 Alpha occ. eigenvalues -- -0.51050 -0.50930 -0.50697 -0.50653 -0.50628 Alpha occ. eigenvalues -- -0.50183 -0.50125 -0.49978 -0.49958 -0.49728 Alpha occ. eigenvalues -- -0.48668 -0.43113 -0.35131 Alpha virt. eigenvalues -- -0.27284 -0.23528 -0.20069 -0.17933 -0.16341 Alpha virt. eigenvalues -- -0.15180 -0.14203 -0.11240 -0.09931 -0.08386 Alpha virt. eigenvalues -- -0.07602 -0.07239 -0.05999 -0.04201 -0.04001 Alpha virt. eigenvalues -- -0.03450 -0.02301 -0.01420 -0.01019 -0.00299 Alpha virt. eigenvalues -- 0.00966 0.01650 0.04473 0.06620 0.07144 Alpha virt. eigenvalues -- 0.07643 0.29080 0.31791 0.32724 0.32755 Alpha virt. eigenvalues -- 0.36905 0.39973 0.40492 0.42262 0.46291 Alpha virt. eigenvalues -- 0.52571 0.52682 0.56661 0.56931 0.58449 Alpha virt. eigenvalues -- 0.60611 0.63774 0.65401 0.70743 0.70822 Alpha virt. eigenvalues -- 0.80914 0.82049 1.22642 1.29089 1.34444 Beta occ. eigenvalues -- -3.79507 -3.79372 -3.78189 -3.78083 -2.43706 Beta occ. eigenvalues -- -2.43484 -2.43369 -2.43307 -2.43184 -2.43058 Beta occ. eigenvalues -- -2.42276 -2.42171 -2.42138 -2.42041 -2.41933 Beta occ. eigenvalues -- -2.41836 -0.55628 -0.55403 -0.54200 -0.53821 Beta occ. eigenvalues -- -0.53629 -0.53201 -0.52533 -0.52333 -0.50908 Beta occ. eigenvalues -- -0.50870 -0.50669 -0.50628 -0.50513 -0.50465 Beta occ. eigenvalues -- -0.50014 -0.49943 -0.49794 -0.49689 -0.49496 Beta occ. eigenvalues -- -0.48595 -0.41958 Beta virt. eigenvalues -- -0.30459 -0.26962 -0.22344 -0.19665 -0.16875 Beta virt. eigenvalues -- -0.16260 -0.14360 -0.13359 -0.11262 -0.09489 Beta virt. eigenvalues -- -0.08135 -0.07539 -0.07047 -0.05793 -0.04048 Beta virt. eigenvalues -- -0.03800 -0.03412 -0.02060 -0.00969 -0.00844 Beta virt. eigenvalues -- -0.00297 0.01346 0.01960 0.05009 0.07066 Beta virt. eigenvalues -- 0.07140 0.08022 0.29457 0.32428 0.32856 Beta virt. eigenvalues -- 0.33472 0.37539 0.40568 0.41062 0.43082 Beta virt. eigenvalues -- 0.47064 0.53239 0.53312 0.57028 0.57363 Beta virt. eigenvalues -- 0.58411 0.60633 0.64249 0.65948 0.70907 Beta virt. eigenvalues -- 0.71210 0.81296 0.82493 1.22873 1.29158 Beta virt. eigenvalues -- 1.34773 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.326402 0.112573 0.111281 0.107659 2 Ag 0.112573 18.602145 0.118892 -0.028598 3 Ag 0.111281 0.118892 18.351604 0.114996 4 Ag 0.107659 -0.028598 0.114996 18.646245 Mulliken atomic charges: 1 1 Ag 0.342086 2 Ag 0.194988 3 Ag 0.303228 4 Ag 0.159699 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.342086 2 Ag 0.194988 3 Ag 0.303228 4 Ag 0.159699 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag -0.012264 0.023090 -0.026105 0.015492 2 Ag 0.023090 0.476618 0.027455 -0.040180 3 Ag -0.026105 0.027455 -0.013565 0.020512 4 Ag 0.015492 -0.040180 0.020512 0.508686 Mulliken atomic spin densities: 1 1 Ag 0.000212 2 Ag 0.486982 3 Ag 0.008297 4 Ag 0.504509 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.294000 2 Ag 0.248373 3 Ag 0.253733 4 Ag 0.203894 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.294000 2 Ag 0.248373 3 Ag 0.253733 4 Ag 0.203894 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1727.9535 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0640 Y= 0.0000 Z= 3.3553 Tot= 6.0747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8995 YY= -74.4689 ZZ= -48.2385 XY= 0.0000 XZ= -2.3075 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6361 YY= -15.9333 ZZ= 10.2971 XY= 0.0000 XZ= -2.3075 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -207.1883 YYY= 0.0000 ZZZ= -95.0470 XYY= -89.7812 XXY= 0.0000 XXZ= -46.6736 XZZ= -68.3570 YZZ= 0.0000 YYZ= -48.3212 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1157.1854 YYYY= -82.3263 ZZZZ= -1164.4019 XXXY= 0.0000 XXXZ= 37.5290 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -6.6661 ZZZY= 0.0000 XXYY= -234.4194 XXZZ= -376.4430 YYZZ= -243.6050 XXYZ= 0.0000 YYXZ= 9.1453 ZZXY= 0.0000 N-N= 3.779456656731D+02 E-N=-1.995568708466D+03 KE= 2.162532408205D+02 Exact polarizability: 141.411 0.000 78.641 -45.725 0.000 199.837 Approx polarizability: 245.722 0.000 118.775 -71.505 0.000 337.126 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00079 0.00028 0.00026 2 Ag(107 0.00007 -0.01344 -0.00479 -0.00448 3 Ag(107 0.00000 0.00081 0.00029 0.00027 4 Ag(107 0.00008 -0.01382 -0.00493 -0.00461 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001687 -0.018020 0.016333 2 Atom 0.009713 -0.012380 0.002666 3 Atom 0.003275 -0.017545 0.014270 4 Atom 0.009535 -0.011006 0.001471 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.008726 0.000000 2 Atom 0.000000 0.005191 0.000000 3 Atom 0.000000 -0.010933 0.000000 4 Atom 0.000000 0.006781 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0180 0.391 0.140 0.130 0.0000 1.0000 0.0000 1 Ag(107 Bbb -0.0024 0.052 0.018 0.017 0.9063 0.0000 0.4226 Bcc 0.0204 -0.443 -0.158 -0.148 -0.4226 0.0000 0.9063 Baa -0.0124 0.269 0.096 0.090 0.0000 1.0000 0.0000 2 Ag(107 Bbb -0.0001 0.002 0.001 0.001 -0.4682 0.0000 0.8836 Bcc 0.0125 -0.270 -0.096 -0.090 0.8836 0.0000 0.4682 Baa -0.0175 0.381 0.136 0.127 0.0000 1.0000 0.0000 3 Ag(107 Bbb -0.0035 0.075 0.027 0.025 0.8512 0.0000 0.5248 Bcc 0.0210 -0.456 -0.163 -0.152 -0.5248 0.0000 0.8512 Baa -0.0110 0.239 0.085 0.080 0.0000 1.0000 0.0000 4 Ag(107 Bbb -0.0024 0.052 0.018 0.017 -0.4944 0.0000 0.8692 Bcc 0.0134 -0.291 -0.104 -0.097 0.8692 0.0000 0.4944 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000768401 0.000000000 -0.000252649 2 47 -0.000242978 0.000000000 0.000260271 3 47 -0.000691041 0.000000000 -0.000236235 4 47 -0.000187306 0.000000000 0.000228613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768401 RMS 0.000341778 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 37 beta electrons nuclear repulsion energy 377.6211568741 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= 2573. 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 377.2966480751 hartrees. Initial guess read from the read-write file: of initial guess= 0.7539 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 and R2 integrals in memory in canonical form, NReq= 23537614. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(UB+HF-LYP) = -582.943309862 A.U. after 11 cycles Convg = 0.5609D-08 -V/T = 3.6957 S**2 = 0.7539 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 37 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 37 NVA= 50 NVB= 51 **** Warning!!: The smallest alpha delta epsilon is 0.78468135D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2573. 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. Store integrals in memory, NReq= 22503973. 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 139.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.78700 -3.78570 -3.77414 -3.77304 -2.42913 Alpha occ. eigenvalues -- -2.42721 -2.42611 -2.42517 -2.42336 -2.42212 Alpha occ. eigenvalues -- -2.41460 -2.41356 -2.41346 -2.41246 -2.41110 Alpha occ. eigenvalues -- -2.41010 -0.55051 -0.54573 -0.53581 -0.53030 Alpha occ. eigenvalues -- -0.53016 -0.52512 -0.51917 -0.51608 -0.50235 Alpha occ. eigenvalues -- -0.50196 -0.50076 -0.49843 -0.49799 -0.49774 Alpha occ. eigenvalues -- -0.49329 -0.49271 -0.49124 -0.49104 -0.48874 Alpha occ. eigenvalues -- -0.47814 -0.42259 -0.34277 Alpha virt. eigenvalues -- -0.26430 -0.22674 -0.19215 -0.17079 -0.15487 Alpha virt. eigenvalues -- -0.14326 -0.13349 -0.10386 -0.09077 -0.07532 Alpha virt. eigenvalues -- -0.06748 -0.06385 -0.05145 -0.03347 -0.03147 Alpha virt. eigenvalues -- -0.02596 -0.01447 -0.00566 -0.00166 0.00555 Alpha virt. eigenvalues -- 0.01820 0.02504 0.05327 0.07474 0.07998 Alpha virt. eigenvalues -- 0.08497 0.29934 0.32645 0.33578 0.33609 Alpha virt. eigenvalues -- 0.37759 0.40827 0.41346 0.43116 0.47145 Alpha virt. eigenvalues -- 0.53425 0.53536 0.57515 0.57785 0.59303 Alpha virt. eigenvalues -- 0.61465 0.64628 0.66255 0.71597 0.71676 Alpha virt. eigenvalues -- 0.81768 0.82903 1.23496 1.29943 1.35298 Beta occ. eigenvalues -- -3.78653 -3.78518 -3.77335 -3.77229 -2.42852 Beta occ. eigenvalues -- -2.42630 -2.42515 -2.42453 -2.42330 -2.42204 Beta occ. eigenvalues -- -2.41422 -2.41317 -2.41284 -2.41187 -2.41079 Beta occ. eigenvalues -- -2.40982 -0.54774 -0.54549 -0.53346 -0.52967 Beta occ. eigenvalues -- -0.52775 -0.52347 -0.51679 -0.51479 -0.50054 Beta occ. eigenvalues -- -0.50016 -0.49815 -0.49774 -0.49659 -0.49611 Beta occ. eigenvalues -- -0.49160 -0.49089 -0.48940 -0.48835 -0.48642 Beta occ. eigenvalues -- -0.47741 -0.41104 Beta virt. eigenvalues -- -0.29605 -0.26108 -0.21490 -0.18811 -0.16021 Beta virt. eigenvalues -- -0.15406 -0.13506 -0.12505 -0.10408 -0.08635 Beta virt. eigenvalues -- -0.07281 -0.06685 -0.06193 -0.04939 -0.03194 Beta virt. eigenvalues -- -0.02946 -0.02558 -0.01206 -0.00115 0.00010 Beta virt. eigenvalues -- 0.00557 0.02200 0.02813 0.05863 0.07920 Beta virt. eigenvalues -- 0.07994 0.08876 0.30311 0.33282 0.33710 Beta virt. eigenvalues -- 0.34326 0.38393 0.41422 0.41916 0.43936 Beta virt. eigenvalues -- 0.47918 0.54093 0.54166 0.57882 0.58217 Beta virt. eigenvalues -- 0.59265 0.61487 0.65103 0.66802 0.71761 Beta virt. eigenvalues -- 0.72063 0.82150 0.83347 1.23727 1.30012 Beta virt. eigenvalues -- 1.35627 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.351604 0.114996 0.111281 0.118892 2 Ag 0.114996 18.646245 0.107659 -0.028598 3 Ag 0.111281 0.107659 18.326402 0.112573 4 Ag 0.118892 -0.028598 0.112573 18.602145 Mulliken atomic charges: 1 1 Ag 0.303228 2 Ag 0.159699 3 Ag 0.342086 4 Ag 0.194988 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.303228 2 Ag 0.159699 3 Ag 0.342086 4 Ag 0.194988 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag -0.013565 0.020512 -0.026105 0.027455 2 Ag 0.020512 0.508686 0.015492 -0.040180 3 Ag -0.026105 0.015492 -0.012264 0.023090 4 Ag 0.027455 -0.040180 0.023090 0.476618 Mulliken atomic spin densities: 1 1 Ag 0.008297 2 Ag 0.504509 3 Ag 0.000212 4 Ag 0.486982 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.253733 2 Ag 0.203894 3 Ag 0.294000 4 Ag 0.248373 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.253733 2 Ag 0.203894 3 Ag 0.294000 4 Ag 0.248373 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1725.9652 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.4222 Y= 0.0000 Z= 2.9161 Tot= 7.0532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6517 YY= -74.4689 ZZ= -48.8119 XY= 0.0000 XZ= -1.9460 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9924 YY= -16.8247 ZZ= 8.8323 XY= 0.0000 XZ= -1.9460 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -193.5097 YYY= 0.0000 ZZZ= -100.3712 XYY= -88.3008 XXY= 0.0000 XXZ= -48.3785 XZZ= -63.0285 YZZ= 0.0000 YYZ= -48.9101 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1110.3372 YYYY= -82.3263 ZZZZ= -1177.3278 XXXY= 0.0000 XXXZ= 34.2393 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.0093 ZZZY= 0.0000 XXYY= -230.8793 XXZZ= -367.0554 YYZZ= -244.3740 XXYZ= 0.0000 YYXZ= 9.4076 ZZXY= 0.0000 N-N= 3.772966480751D+02 E-N=-1.994928230573D+03 KE= 2.162532408205D+02 Exact polarizability: 141.411 0.000 78.641 -45.725 0.000 199.837 Approx polarizability: 245.722 0.000 118.775 -71.505 0.000 337.126 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00081 0.00029 0.00027 2 Ag(107 0.00008 -0.01382 -0.00493 -0.00461 3 Ag(107 0.00000 0.00079 0.00028 0.00026 4 Ag(107 0.00007 -0.01344 -0.00479 -0.00448 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003275 -0.017545 0.014270 2 Atom 0.009535 -0.011006 0.001471 3 Atom 0.001687 -0.018020 0.016333 4 Atom 0.009713 -0.012380 0.002666 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.010933 0.000000 2 Atom 0.000000 0.006781 0.000000 3 Atom 0.000000 -0.008726 0.000000 4 Atom 0.000000 0.005191 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0175 0.381 0.136 0.127 0.0000 1.0000 0.0000 1 Ag(107 Bbb -0.0035 0.075 0.027 0.025 0.8512 0.0000 0.5248 Bcc 0.0210 -0.456 -0.163 -0.152 -0.5248 0.0000 0.8512 Baa -0.0110 0.239 0.085 0.080 0.0000 1.0000 0.0000 2 Ag(107 Bbb -0.0024 0.052 0.018 0.017 -0.4944 0.0000 0.8692 Bcc 0.0134 -0.291 -0.104 -0.097 0.8692 0.0000 0.4944 Baa -0.0180 0.391 0.140 0.130 0.0000 1.0000 0.0000 3 Ag(107 Bbb -0.0024 0.052 0.018 0.017 0.9063 0.0000 0.4226 Bcc 0.0204 -0.443 -0.158 -0.148 -0.4226 0.0000 0.9063 Baa -0.0124 0.269 0.096 0.090 0.0000 1.0000 0.0000 4 Ag(107 Bbb -0.0001 0.002 0.001 0.001 -0.4682 0.0000 0.8836 Bcc 0.0125 -0.270 -0.096 -0.090 0.8836 0.0000 0.4682 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000691041 0.000000000 0.000236235 2 47 0.000187306 0.000000000 -0.000228613 3 47 0.000768401 0.000000000 0.000252649 4 47 0.000242978 0.000000000 -0.000260271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768401 RMS 0.000341778 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 37 beta electrons nuclear repulsion energy 377.6211568741 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= 2573. 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 377.6211568741 hartrees. Initial guess read from the read-write file: of initial guess= 0.7539 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 and R2 integrals in memory in canonical form, NReq= 23537614. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(UB+HF-LYP) = -582.938927990 A.U. after 9 cycles Convg = 0.3647D-08 -V/T = 3.6956 S**2 = 0.7539 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 37 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 37 NVA= 50 NVB= 51 **** Warning!!: The smallest alpha delta epsilon is 0.78516125D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2573. 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. Store integrals in memory, NReq= 22503973. 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 139.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.79071 -3.79048 -3.77784 -3.77782 -2.43326 Alpha occ. eigenvalues -- -2.43113 -2.43068 -2.42954 -2.42714 -2.42683 Alpha occ. eigenvalues -- -2.41840 -2.41824 -2.41724 -2.41717 -2.41484 Alpha occ. eigenvalues -- -2.41484 -0.55475 -0.54996 -0.54003 -0.53456 Alpha occ. eigenvalues -- -0.53437 -0.52935 -0.52341 -0.52033 -0.50650 Alpha occ. eigenvalues -- -0.50619 -0.50505 -0.50259 -0.50226 -0.50205 Alpha occ. eigenvalues -- -0.49756 -0.49696 -0.49546 -0.49531 -0.49303 Alpha occ. eigenvalues -- -0.48240 -0.42682 -0.34700 Alpha virt. eigenvalues -- -0.26848 -0.23098 -0.19631 -0.17494 -0.15890 Alpha virt. eigenvalues -- -0.14767 -0.13760 -0.10822 -0.09478 -0.07992 Alpha virt. eigenvalues -- -0.06934 -0.06617 -0.05593 -0.03707 -0.03637 Alpha virt. eigenvalues -- -0.03272 -0.01764 -0.00921 -0.00841 0.00122 Alpha virt. eigenvalues -- 0.01334 0.02022 0.04917 0.07048 0.07577 Alpha virt. eigenvalues -- 0.08048 0.29509 0.32224 0.33153 0.33183 Alpha virt. eigenvalues -- 0.37334 0.40402 0.40921 0.42691 0.46720 Alpha virt. eigenvalues -- 0.53001 0.53109 0.57092 0.57360 0.58878 Alpha virt. eigenvalues -- 0.61040 0.64202 0.65835 0.71204 0.71215 Alpha virt. eigenvalues -- 0.81347 0.82473 1.23078 1.29512 1.34869 Beta occ. eigenvalues -- -3.79022 -3.78998 -3.77707 -3.77705 -2.43264 Beta occ. eigenvalues -- -2.43019 -2.42975 -2.42891 -2.42707 -2.42676 Beta occ. eigenvalues -- -2.41803 -2.41785 -2.41664 -2.41656 -2.41454 Beta occ. eigenvalues -- -2.41454 -0.55197 -0.54972 -0.53769 -0.53390 Beta occ. eigenvalues -- -0.53200 -0.52769 -0.52104 -0.51905 -0.50477 Beta occ. eigenvalues -- -0.50433 -0.50241 -0.50202 -0.50079 -0.50037 Beta occ. eigenvalues -- -0.49587 -0.49515 -0.49368 -0.49256 -0.49071 Beta occ. eigenvalues -- -0.48167 -0.41527 Beta virt. eigenvalues -- -0.30028 -0.26526 -0.21914 -0.19229 -0.16434 Beta virt. eigenvalues -- -0.15809 -0.13944 -0.12916 -0.10847 -0.09030 Beta virt. eigenvalues -- -0.07742 -0.06876 -0.06433 -0.05386 -0.03553 Beta virt. eigenvalues -- -0.03422 -0.03245 -0.01519 -0.00675 -0.00467 Beta virt. eigenvalues -- 0.00112 0.01720 0.02340 0.05454 0.07498 Beta virt. eigenvalues -- 0.07568 0.08428 0.29886 0.32862 0.33283 Beta virt. eigenvalues -- 0.33901 0.37967 0.40996 0.41491 0.43511 Beta virt. eigenvalues -- 0.47493 0.53669 0.53740 0.57459 0.57793 Beta virt. eigenvalues -- 0.58840 0.61062 0.64677 0.66382 0.71342 Beta virt. eigenvalues -- 0.71628 0.81727 0.82918 1.23308 1.29581 Beta virt. eigenvalues -- 1.35198 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.338651 0.113847 0.111308 0.113154 2 Ag 0.113847 18.624910 0.113154 -0.028870 3 Ag 0.111308 0.113154 18.338651 0.113847 4 Ag 0.113154 -0.028870 0.113847 18.624910 Mulliken atomic charges: 1 1 Ag 0.323040 2 Ag 0.176960 3 Ag 0.323040 4 Ag 0.176960 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.323040 2 Ag 0.176960 3 Ag 0.323040 4 Ag 0.176960 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag -0.013174 0.021904 -0.026227 0.021295 2 Ag 0.021904 0.493468 0.021295 -0.040464 3 Ag -0.026227 0.021295 -0.013174 0.021904 4 Ag 0.021295 -0.040464 0.021904 0.493468 Mulliken atomic spin densities: 1 1 Ag 0.003798 2 Ag 0.496202 3 Ag 0.003798 4 Ag 0.496202 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.274116 2 Ag 0.225884 3 Ag 0.274116 4 Ag 0.225884 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.274116 2 Ag 0.225884 3 Ag 0.274116 4 Ag 0.225884 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1726.9424 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7431 Y= -0.3777 Z= 3.1357 Tot= 6.5543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2499 YY= -74.4744 ZZ= -48.5225 XY= -0.4516 XZ= -2.1354 YZ= -0.2466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8324 YY= -16.3921 ZZ= 9.5598 XY= -0.4516 XZ= -2.1354 YZ= -0.2466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -200.2568 YYY= -1.0772 ZZZ= -97.7039 XYY= -89.0476 XXY= -1.3657 XXZ= -47.5298 XZZ= -65.7008 YZZ= -1.5447 YYZ= -48.6192 XYZ= 0.1420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.2274 YYYY= -82.3681 ZZZZ= -1170.8079 XXXY= -3.6075 XXXZ= 35.7928 YYYX= -1.2880 YYYZ= -0.7033 ZZZX= -4.4516 ZZZY= -2.8151 XXYY= -232.6358 XXZZ= -371.6239 YYZZ= -244.0138 XXYZ= 0.1530 YYXZ= 9.2683 ZZXY= -1.2767 N-N= 3.776211568741D+02 E-N=-1.995250245307D+03 KE= 2.162532074469D+02 Exact polarizability: 141.357 0.000 78.628 -45.727 0.000 199.840 Approx polarizability: 245.642 0.000 118.755 -71.516 0.000 337.116 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00080 0.00029 0.00027 2 Ag(107 0.00007 -0.01363 -0.00486 -0.00455 3 Ag(107 0.00000 0.00080 0.00029 0.00027 4 Ag(107 0.00007 -0.01363 -0.00486 -0.00455 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002474 -0.017780 0.015306 2 Atom 0.009587 -0.011677 0.002091 3 Atom 0.002474 -0.017780 0.015306 4 Atom 0.009587 -0.011677 0.002091 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000369 -0.009856 0.000204 2 Atom -0.000087 0.006014 0.000158 3 Atom -0.000369 -0.009856 -0.000204 4 Atom 0.000087 0.006014 -0.000158 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 0.386 0.138 0.129 -0.0248 0.9996 -0.0136 1 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8787 0.0283 0.4765 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 0.0001 0.8791 Baa -0.0117 0.253 0.090 0.085 0.0084 0.9999 -0.0151 2 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4852 0.0173 0.8742 Bcc 0.0129 -0.280 -0.100 -0.094 0.8743 0.0000 0.4853 Baa -0.0178 0.386 0.138 0.129 0.0248 0.9996 0.0136 3 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8787 -0.0283 0.4765 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 -0.0001 0.8791 Baa -0.0117 0.253 0.090 0.085 -0.0084 0.9999 0.0151 4 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4852 -0.0173 0.8742 Bcc 0.0129 -0.280 -0.100 -0.094 0.8743 0.0000 0.4853 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000011845 -0.000407500 -0.000003108 2 47 -0.000000478 -0.000537363 0.000011508 3 47 0.000011845 -0.000407500 0.000003108 4 47 0.000000478 -0.000537363 -0.000011508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537363 RMS 0.000275408 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 37 beta electrons nuclear repulsion energy 377.6211568741 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= 2573. 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 377.6211568741 hartrees. Initial guess read from the read-write file: of initial guess= 0.7539 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 and R2 integrals in memory in canonical form, NReq= 23537614. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(UB+HF-LYP) = -582.938927990 A.U. after 9 cycles Convg = 0.3647D-08 -V/T = 3.6956 S**2 = 0.7539 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 37 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 37 NVA= 50 NVB= 51 **** Warning!!: The smallest alpha delta epsilon is 0.78516125D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2573. 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. Store integrals in memory, NReq= 22503973. 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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 139.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.79071 -3.79048 -3.77784 -3.77782 -2.43326 Alpha occ. eigenvalues -- -2.43113 -2.43068 -2.42954 -2.42714 -2.42683 Alpha occ. eigenvalues -- -2.41840 -2.41824 -2.41724 -2.41717 -2.41484 Alpha occ. eigenvalues -- -2.41484 -0.55475 -0.54996 -0.54003 -0.53456 Alpha occ. eigenvalues -- -0.53437 -0.52935 -0.52341 -0.52033 -0.50650 Alpha occ. eigenvalues -- -0.50619 -0.50505 -0.50259 -0.50226 -0.50205 Alpha occ. eigenvalues -- -0.49756 -0.49696 -0.49546 -0.49531 -0.49303 Alpha occ. eigenvalues -- -0.48240 -0.42682 -0.34700 Alpha virt. eigenvalues -- -0.26848 -0.23098 -0.19631 -0.17494 -0.15890 Alpha virt. eigenvalues -- -0.14767 -0.13760 -0.10822 -0.09478 -0.07992 Alpha virt. eigenvalues -- -0.06934 -0.06617 -0.05593 -0.03707 -0.03637 Alpha virt. eigenvalues -- -0.03272 -0.01764 -0.00921 -0.00841 0.00122 Alpha virt. eigenvalues -- 0.01334 0.02022 0.04917 0.07048 0.07577 Alpha virt. eigenvalues -- 0.08048 0.29509 0.32224 0.33153 0.33183 Alpha virt. eigenvalues -- 0.37334 0.40402 0.40921 0.42691 0.46720 Alpha virt. eigenvalues -- 0.53001 0.53109 0.57092 0.57360 0.58878 Alpha virt. eigenvalues -- 0.61040 0.64202 0.65835 0.71204 0.71215 Alpha virt. eigenvalues -- 0.81347 0.82473 1.23078 1.29512 1.34869 Beta occ. eigenvalues -- -3.79022 -3.78998 -3.77707 -3.77705 -2.43264 Beta occ. eigenvalues -- -2.43019 -2.42975 -2.42891 -2.42707 -2.42676 Beta occ. eigenvalues -- -2.41803 -2.41785 -2.41664 -2.41656 -2.41454 Beta occ. eigenvalues -- -2.41454 -0.55197 -0.54972 -0.53769 -0.53390 Beta occ. eigenvalues -- -0.53200 -0.52769 -0.52104 -0.51905 -0.50477 Beta occ. eigenvalues -- -0.50433 -0.50241 -0.50202 -0.50079 -0.50037 Beta occ. eigenvalues -- -0.49587 -0.49515 -0.49368 -0.49256 -0.49071 Beta occ. eigenvalues -- -0.48167 -0.41527 Beta virt. eigenvalues -- -0.30028 -0.26526 -0.21914 -0.19229 -0.16434 Beta virt. eigenvalues -- -0.15809 -0.13944 -0.12916 -0.10847 -0.09030 Beta virt. eigenvalues -- -0.07742 -0.06876 -0.06433 -0.05386 -0.03553 Beta virt. eigenvalues -- -0.03422 -0.03245 -0.01519 -0.00675 -0.00467 Beta virt. eigenvalues -- 0.00112 0.01720 0.02340 0.05454 0.07498 Beta virt. eigenvalues -- 0.07568 0.08428 0.29886 0.32862 0.33283 Beta virt. eigenvalues -- 0.33901 0.37967 0.40996 0.41491 0.43511 Beta virt. eigenvalues -- 0.47493 0.53669 0.53740 0.57459 0.57793 Beta virt. eigenvalues -- 0.58840 0.61062 0.64677 0.66382 0.71342 Beta virt. eigenvalues -- 0.71628 0.81727 0.82918 1.23308 1.29581 Beta virt. eigenvalues -- 1.35198 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.338651 0.113847 0.111308 0.113154 2 Ag 0.113847 18.624910 0.113154 -0.028870 3 Ag 0.111308 0.113154 18.338651 0.113847 4 Ag 0.113154 -0.028870 0.113847 18.624910 Mulliken atomic charges: 1 1 Ag 0.323040 2 Ag 0.176960 3 Ag 0.323040 4 Ag 0.176960 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.323040 2 Ag 0.176960 3 Ag 0.323040 4 Ag 0.176960 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag -0.013174 0.021904 -0.026227 0.021295 2 Ag 0.021904 0.493468 0.021295 -0.040464 3 Ag -0.026227 0.021295 -0.013174 0.021904 4 Ag 0.021295 -0.040464 0.021904 0.493468 Mulliken atomic spin densities: 1 1 Ag 0.003798 2 Ag 0.496202 3 Ag 0.003798 4 Ag 0.496202 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.274116 2 Ag 0.225884 3 Ag 0.274116 4 Ag 0.225884 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.274116 2 Ag 0.225884 3 Ag 0.274116 4 Ag 0.225884 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1726.9424 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7431 Y= 0.3777 Z= 3.1357 Tot= 6.5543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2499 YY= -74.4744 ZZ= -48.5225 XY= 0.4516 XZ= -2.1354 YZ= 0.2466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8324 YY= -16.3921 ZZ= 9.5598 XY= 0.4516 XZ= -2.1354 YZ= 0.2466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -200.2568 YYY= 1.0772 ZZZ= -97.7039 XYY= -89.0476 XXY= 1.3657 XXZ= -47.5298 XZZ= -65.7008 YZZ= 1.5447 YYZ= -48.6192 XYZ= -0.1420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.2274 YYYY= -82.3681 ZZZZ= -1170.8079 XXXY= 3.6075 XXXZ= 35.7928 YYYX= 1.2880 YYYZ= 0.7033 ZZZX= -4.4516 ZZZY= 2.8151 XXYY= -232.6358 XXZZ= -371.6239 YYZZ= -244.0138 XXYZ= -0.1530 YYXZ= 9.2683 ZZXY= 1.2767 N-N= 3.776211568741D+02 E-N=-1.995250245307D+03 KE= 2.162532074469D+02 Exact polarizability: 141.357 0.000 78.628 -45.727 0.000 199.840 Approx polarizability: 245.642 0.000 118.755 -71.516 0.000 337.116 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00080 0.00029 0.00027 2 Ag(107 0.00007 -0.01363 -0.00486 -0.00455 3 Ag(107 0.00000 0.00080 0.00029 0.00027 4 Ag(107 0.00007 -0.01363 -0.00486 -0.00455 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002474 -0.017780 0.015306 2 Atom 0.009587 -0.011677 0.002091 3 Atom 0.002474 -0.017780 0.015306 4 Atom 0.009587 -0.011677 0.002091 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000369 -0.009856 -0.000204 2 Atom 0.000087 0.006014 -0.000158 3 Atom 0.000369 -0.009856 0.000204 4 Atom -0.000087 0.006014 0.000158 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 0.386 0.138 0.129 0.0248 0.9996 0.0136 1 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8787 -0.0283 0.4765 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 -0.0001 0.8791 Baa -0.0117 0.253 0.090 0.085 -0.0084 0.9999 0.0151 2 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4852 -0.0173 0.8742 Bcc 0.0129 -0.280 -0.100 -0.094 0.8743 0.0000 0.4853 Baa -0.0178 0.386 0.138 0.129 -0.0248 0.9996 -0.0136 3 Ag(107 Bbb -0.0029 0.062 0.022 0.021 0.8787 0.0283 0.4765 Bcc 0.0207 -0.448 -0.160 -0.149 -0.4767 0.0001 0.8791 Baa -0.0117 0.253 0.090 0.085 0.0084 0.9999 -0.0151 4 Ag(107 Bbb -0.0012 0.027 0.010 0.009 -0.4852 0.0173 0.8742 Bcc 0.0129 -0.280 -0.100 -0.094 0.8743 0.0000 0.4853 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000011845 0.000407500 -0.000003108 2 47 -0.000000478 0.000537363 0.000011508 3 47 0.000011845 0.000407500 0.000003108 4 47 0.000000478 0.000537363 -0.000011508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537363 RMS 0.000275408 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 37 beta electrons nuclear repulsion energy 377.6211568741 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= 2573. 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 377.7983359500 hartrees. Initial guess read from the read-write file: of initial guess= 0.7539 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 and R2 integrals in memory in canonical form, NReq= 23537614. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(UB+HF-LYP) = -582.936813093 A.U. after 11 cycles Convg = 0.6851D-08 -V/T = 3.6956 S**2 = 0.7539 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 37 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 37 NVA= 50 NVB= 51 **** Warning!!: The smallest alpha delta epsilon is 0.78531623D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2573. 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. Store integrals in memory, NReq= 22503973. 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 139.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.79337 -3.79263 -3.78120 -3.77920 -2.43570 Alpha occ. eigenvalues -- -2.43367 -2.43296 -2.43190 -2.42975 -2.42903 Alpha occ. eigenvalues -- -2.42164 -2.42049 -2.41974 -2.41866 -2.41813 Alpha occ. eigenvalues -- -2.41630 -0.55716 -0.55236 -0.54244 -0.53695 Alpha occ. eigenvalues -- -0.53680 -0.53175 -0.52579 -0.52274 -0.50911 Alpha occ. eigenvalues -- -0.50861 -0.50728 -0.50506 -0.50465 -0.50446 Alpha occ. eigenvalues -- -0.49985 -0.49933 -0.49787 -0.49761 -0.49533 Alpha occ. eigenvalues -- -0.48476 -0.42923 -0.34942 Alpha virt. eigenvalues -- -0.27089 -0.23344 -0.19881 -0.17746 -0.16150 Alpha virt. eigenvalues -- -0.14979 -0.14028 -0.11040 -0.09770 -0.08187 Alpha virt. eigenvalues -- -0.07297 -0.07202 -0.05752 -0.04028 -0.03885 Alpha virt. eigenvalues -- -0.03380 -0.01781 -0.01251 -0.00975 -0.00128 Alpha virt. eigenvalues -- 0.01191 0.01914 0.04649 0.06829 0.07330 Alpha virt. eigenvalues -- 0.07858 0.29272 0.31981 0.32917 0.32943 Alpha virt. eigenvalues -- 0.37096 0.40166 0.40680 0.42454 0.46485 Alpha virt. eigenvalues -- 0.52763 0.52872 0.56855 0.57123 0.58640 Alpha virt. eigenvalues -- 0.60800 0.63966 0.65584 0.70908 0.71049 Alpha virt. eigenvalues -- 0.81095 0.82250 1.22832 1.29276 1.34643 Beta occ. eigenvalues -- -3.79289 -3.79212 -3.78041 -3.77846 -2.43508 Beta occ. eigenvalues -- -2.43274 -2.43201 -2.43127 -2.42969 -2.42896 Beta occ. eigenvalues -- -2.42126 -2.41985 -2.41936 -2.41809 -2.41781 Beta occ. eigenvalues -- -2.41603 -0.55439 -0.55212 -0.54010 -0.53631 Beta occ. eigenvalues -- -0.53440 -0.53010 -0.52342 -0.52146 -0.50719 Beta occ. eigenvalues -- -0.50687 -0.50473 -0.50441 -0.50324 -0.50281 Beta occ. eigenvalues -- -0.49816 -0.49750 -0.49597 -0.49497 -0.49302 Beta occ. eigenvalues -- -0.48403 -0.41769 Beta virt. eigenvalues -- -0.30270 -0.26767 -0.22158 -0.19476 -0.16688 Beta virt. eigenvalues -- -0.16066 -0.14167 -0.13189 -0.11064 -0.09331 Beta virt. eigenvalues -- -0.07933 -0.07214 -0.07010 -0.05560 -0.03858 Beta virt. eigenvalues -- -0.03677 -0.03342 -0.01545 -0.00816 -0.00800 Beta virt. eigenvalues -- -0.00134 0.01569 0.02233 0.05189 0.07276 Beta virt. eigenvalues -- 0.07322 0.08234 0.29649 0.32612 0.33054 Beta virt. eigenvalues -- 0.33660 0.37729 0.40759 0.41251 0.43274 Beta virt. eigenvalues -- 0.47257 0.53431 0.53502 0.57222 0.57555 Beta virt. eigenvalues -- 0.58602 0.60822 0.64440 0.66132 0.71084 Beta virt. eigenvalues -- 0.71423 0.81481 0.82690 1.23063 1.29345 Beta virt. eigenvalues -- 1.34972 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.332131 0.107873 0.111500 0.115036 2 Ag 0.107873 18.665025 0.110685 -0.028461 3 Ag 0.111500 0.110685 18.345984 0.119596 4 Ag 0.115036 -0.028461 0.119596 18.584403 Mulliken atomic charges: 1 1 Ag 0.333461 2 Ag 0.144878 3 Ag 0.312235 4 Ag 0.209426 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.333461 2 Ag 0.144878 3 Ag 0.312235 4 Ag 0.209426 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag -0.012319 0.013931 -0.025878 0.026317 2 Ag 0.013931 0.522324 0.015558 -0.040041 3 Ag -0.025878 0.015558 -0.012890 0.029717 4 Ag 0.026317 -0.040041 0.029717 0.463677 Mulliken atomic spin densities: 1 1 Ag 0.002051 2 Ag 0.511773 3 Ag 0.006507 4 Ag 0.479670 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.285040 2 Ag 0.185378 3 Ag 0.262913 4 Ag 0.266670 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.285040 2 Ag 0.185378 3 Ag 0.262913 4 Ag 0.266670 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1727.5294 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9627 Y= 0.0000 Z= 2.1758 Tot= 6.3473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7282 YY= -74.4695 ZZ= -49.8388 XY= 0.0000 XZ= -3.1200 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6173 YY= -16.1240 ZZ= 8.5067 XY= 0.0000 XZ= -3.1200 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -198.1658 YYY= 0.0000 ZZZ= -108.3546 XYY= -88.7472 XXY= 0.0000 XXZ= -50.9539 XZZ= -64.3349 YZZ= 0.0000 YYZ= -49.7330 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.2424 YYYY= -82.3323 ZZZZ= -1197.5427 XXXY= 0.0000 XXXZ= 26.9653 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -11.2017 ZZZY= 0.0000 XXYY= -231.9171 XXZZ= -369.8742 YYZZ= -245.5330 XXYZ= 0.0000 YYXZ= 8.1460 ZZXY= 0.0000 N-N= 3.777983359500D+02 E-N=-1.995421176167D+03 KE= 2.162532736786D+02 Exact polarizability: 141.380 0.000 78.666 -45.745 0.000 199.939 Approx polarizability: 245.684 0.000 118.805 -71.588 0.000 337.307 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00079 0.00028 0.00026 2 Ag(107 0.00008 -0.01396 -0.00498 -0.00466 3 Ag(107 0.00000 0.00080 0.00028 0.00027 4 Ag(107 0.00007 -0.01325 -0.00473 -0.00442 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004807 -0.017899 0.013093 2 Atom 0.009796 -0.010429 0.000633 3 Atom 0.000242 -0.017639 0.017397 4 Atom 0.009263 -0.012936 0.003672 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.010926 0.000000 2 Atom 0.000000 0.007166 0.000000 3 Atom 0.000000 -0.008647 0.000000 4 Atom 0.000000 0.004822 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0179 0.388 0.139 0.130 0.0000 1.0000 0.0000 1 Ag(107 Bbb -0.0027 0.059 0.021 0.020 0.8230 0.0000 0.5681 Bcc 0.0206 -0.448 -0.160 -0.149 -0.5681 0.0000 0.8230 Baa -0.0104 0.226 0.081 0.075 0.0000 1.0000 0.0000 2 Ag(107 Bbb -0.0033 0.071 0.025 0.024 -0.4803 0.0000 0.8771 Bcc 0.0137 -0.298 -0.106 -0.099 0.8771 0.0000 0.4803 Baa -0.0176 0.383 0.137 0.128 0.0000 1.0000 0.0000 3 Ag(107 Bbb -0.0034 0.073 0.026 0.024 0.9231 0.0000 0.3846 Bcc 0.0210 -0.456 -0.163 -0.152 -0.3846 0.0000 0.9231 Baa -0.0129 0.281 0.100 0.094 0.0000 1.0000 0.0000 4 Ag(107 Bbb 0.0009 -0.019 -0.007 -0.006 -0.4992 0.0000 0.8665 Bcc 0.0120 -0.261 -0.093 -0.087 0.8665 0.0000 0.4992 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000265883 0.000000000 -0.000434210 2 47 0.000237837 0.000000000 -0.000461072 3 47 -0.000222231 0.000000000 -0.000397659 4 47 0.000250277 0.000000000 -0.000596785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596785 RMS 0.000310201 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 37 beta electrons nuclear repulsion energy 377.6211568741 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= 2573. 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 377.4439777982 hartrees. Initial guess read from the read-write file: of initial guess= 0.7539 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 and R2 integrals in memory in canonical form, NReq= 23537614. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(UB+HF-LYP) = -582.941475701 A.U. after 11 cycles Convg = 0.6851D-08 -V/T = 3.6956 S**2 = 0.7539 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 38 NBE= 37 NFC= 0 NFV= 0 NROrb= 88 NOA= 38 NOB= 37 NVA= 50 NVB= 51 **** Warning!!: The smallest alpha delta epsilon is 0.78531623D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2573. 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. Store integrals in memory, NReq= 22503973. 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 139.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.78871 -3.78797 -3.77654 -3.77454 -2.43104 Alpha occ. eigenvalues -- -2.42900 -2.42830 -2.42724 -2.42508 -2.42436 Alpha occ. eigenvalues -- -2.41698 -2.41583 -2.41508 -2.41400 -2.41347 Alpha occ. eigenvalues -- -2.41163 -0.55249 -0.54770 -0.53778 -0.53229 Alpha occ. eigenvalues -- -0.53214 -0.52709 -0.52113 -0.51808 -0.50445 Alpha occ. eigenvalues -- -0.50395 -0.50261 -0.50040 -0.49999 -0.49979 Alpha occ. eigenvalues -- -0.49519 -0.49467 -0.49321 -0.49294 -0.49066 Alpha occ. eigenvalues -- -0.48010 -0.42456 -0.34476 Alpha virt. eigenvalues -- -0.26623 -0.22878 -0.19414 -0.17280 -0.15684 Alpha virt. eigenvalues -- -0.14512 -0.13562 -0.10573 -0.09304 -0.07721 Alpha virt. eigenvalues -- -0.06830 -0.06736 -0.05286 -0.03561 -0.03419 Alpha virt. eigenvalues -- -0.02914 -0.01314 -0.00785 -0.00509 0.00338 Alpha virt. eigenvalues -- 0.01657 0.02381 0.05115 0.07295 0.07796 Alpha virt. eigenvalues -- 0.08324 0.29739 0.32447 0.33383 0.33409 Alpha virt. eigenvalues -- 0.37562 0.40632 0.41147 0.42921 0.46952 Alpha virt. eigenvalues -- 0.53230 0.53338 0.57321 0.57589 0.59106 Alpha virt. eigenvalues -- 0.61266 0.64432 0.66051 0.71375 0.71515 Alpha virt. eigenvalues -- 0.81561 0.82716 1.23298 1.29742 1.35109 Beta occ. eigenvalues -- -3.78822 -3.78746 -3.77574 -3.77380 -2.43042 Beta occ. eigenvalues -- -2.42808 -2.42735 -2.42661 -2.42503 -2.42429 Beta occ. eigenvalues -- -2.41660 -2.41519 -2.41470 -2.41343 -2.41315 Beta occ. eigenvalues -- -2.41137 -0.54973 -0.54745 -0.53544 -0.53164 Beta occ. eigenvalues -- -0.52974 -0.52544 -0.51876 -0.51679 -0.50253 Beta occ. eigenvalues -- -0.50220 -0.50006 -0.49974 -0.49858 -0.49814 Beta occ. eigenvalues -- -0.49350 -0.49284 -0.49131 -0.49030 -0.48836 Beta occ. eigenvalues -- -0.47937 -0.41302 Beta virt. eigenvalues -- -0.29804 -0.26301 -0.21692 -0.19010 -0.16222 Beta virt. eigenvalues -- -0.15599 -0.13701 -0.12723 -0.10597 -0.08865 Beta virt. eigenvalues -- -0.07467 -0.06747 -0.06543 -0.05094 -0.03392 Beta virt. eigenvalues -- -0.03211 -0.02876 -0.01078 -0.00349 -0.00334 Beta virt. eigenvalues -- 0.00333 0.02035 0.02699 0.05655 0.07742 Beta virt. eigenvalues -- 0.07788 0.08700 0.30116 0.33079 0.33520 Beta virt. eigenvalues -- 0.34126 0.38196 0.41226 0.41717 0.43740 Beta virt. eigenvalues -- 0.47723 0.53898 0.53969 0.57688 0.58022 Beta virt. eigenvalues -- 0.59068 0.61289 0.64907 0.66598 0.71550 Beta virt. eigenvalues -- 0.71890 0.81947 0.83157 1.23530 1.29811 Beta virt. eigenvalues -- 1.35438 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.345984 0.119596 0.111500 0.110685 2 Ag 0.119596 18.584403 0.115036 -0.028461 3 Ag 0.111500 0.115036 18.332131 0.107873 4 Ag 0.110685 -0.028461 0.107873 18.665025 Mulliken atomic charges: 1 1 Ag 0.312235 2 Ag 0.209426 3 Ag 0.333461 4 Ag 0.144878 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.312235 2 Ag 0.209426 3 Ag 0.333461 4 Ag 0.144878 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag -0.012890 0.029717 -0.025878 0.015558 2 Ag 0.029717 0.463677 0.026317 -0.040041 3 Ag -0.025878 0.026317 -0.012319 0.013931 4 Ag 0.015558 -0.040041 0.013931 0.522324 Mulliken atomic spin densities: 1 1 Ag 0.006507 2 Ag 0.479670 3 Ag 0.002051 4 Ag 0.511773 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag 0.262913 2 Ag 0.266670 3 Ag 0.285040 4 Ag 0.185378 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.262913 2 Ag 0.266670 3 Ag 0.285040 4 Ag 0.185378 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1726.4467 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5235 Y= 0.0000 Z= 4.0956 Tot= 6.8763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7785 YY= -74.4695 ZZ= -47.3321 XY= 0.0000 XZ= -1.1112 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0815 YY= -16.6094 ZZ= 10.5279 XY= 0.0000 XZ= -1.1112 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -202.3726 YYY= 0.0000 ZZZ= -87.2996 XYY= -89.3362 XXY= 0.0000 XXZ= -44.0156 XZZ= -67.1655 YZZ= 0.0000 YYZ= -47.4991 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1140.3560 YYYY= -82.3323 ZZZZ= -1146.8346 XXXY= 0.0000 XXXZ= 45.0029 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.8041 ZZZY= 0.0000 XXYY= -233.3255 XXZZ= -373.8561 YYZZ= -242.6163 XXYZ= 0.0000 YYXZ= 10.4326 ZZXY= 0.0000 N-N= 3.774439777982D+02 E-N=-1.995071480623D+03 KE= 2.162532736786D+02 Exact polarizability: 141.380 0.000 78.666 -45.745 0.000 199.939 Approx polarizability: 245.684 0.000 118.805 -71.588 0.000 337.307 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00000 0.00080 0.00028 0.00027 2 Ag(107 0.00007 -0.01325 -0.00473 -0.00442 3 Ag(107 0.00000 0.00079 0.00028 0.00026 4 Ag(107 0.00008 -0.01396 -0.00498 -0.00466 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000242 -0.017639 0.017397 2 Atom 0.009263 -0.012936 0.003672 3 Atom 0.004807 -0.017899 0.013093 4 Atom 0.009796 -0.010429 0.000633 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.008647 0.000000 2 Atom 0.000000 0.004822 0.000000 3 Atom 0.000000 -0.010926 0.000000 4 Atom 0.000000 0.007166 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0176 0.383 0.137 0.128 0.0000 1.0000 0.0000 1 Ag(107 Bbb -0.0034 0.073 0.026 0.024 0.9231 0.0000 0.3846 Bcc 0.0210 -0.456 -0.163 -0.152 -0.3846 0.0000 0.9231 Baa -0.0129 0.281 0.100 0.094 0.0000 1.0000 0.0000 2 Ag(107 Bbb 0.0009 -0.019 -0.007 -0.006 -0.4992 0.0000 0.8665 Bcc 0.0120 -0.261 -0.093 -0.087 0.8665 0.0000 0.4992 Baa -0.0179 0.388 0.139 0.130 0.0000 1.0000 0.0000 3 Ag(107 Bbb -0.0027 0.059 0.021 0.020 0.8230 0.0000 0.5681 Bcc 0.0206 -0.448 -0.160 -0.149 -0.5681 0.0000 0.8230 Baa -0.0104 0.226 0.081 0.075 0.0000 1.0000 0.0000 4 Ag(107 Bbb -0.0033 0.071 0.025 0.024 -0.4803 0.0000 0.8771 Bcc 0.0137 -0.298 -0.106 -0.099 0.8771 0.0000 0.4803 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000222231 0.000000000 0.000397659 2 47 -0.000250277 0.000000000 0.000596785 3 47 0.000265883 0.000000000 0.000434210 4 47 -0.000237837 0.000000000 0.000461072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596785 RMS 0.000310201 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= 1 EMax= 1.99D-10 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 6.86D-03 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 5.53D-02 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 2 KMax= 2 EMax= 8.81D-06 Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 -0.199616D-05 0.000000D+00 K= 3 block: 1 2 3 1 0.000000D+00 2 -0.125949D-05 -0.211410D-05 3 0.000000D+00 0.183643D-05 0.000000D+00 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 6 EMax= 7.91D-03 Full mass-weighted force constant matrix: Low frequencies --- -5.8483 -0.0001 0.0002 0.0002 2.4142 2.7010 Low frequencies --- 16.6185 72.7132 85.5184 Diagonal vibrational polarizability: 6.2777114 4.2055796 2.2695804 Diagonal vibrational hyperpolarizability: 0.0000324 0.0000009 -0.0000534 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 ?A BG Frequencies -- 16.6185 72.7132 85.5174 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.0174 0.3330 0.4606 IR Inten -- 0.0432 1.5597 0.0000 Raman Activ -- 0.0000 0.0000 4.4495 Depolar (P) -- 0.0000 0.0000 0.7393 Depolar (U) -- 0.0000 0.0000 0.8501 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.50 0.00 -0.44 0.00 -0.24 -0.31 0.00 0.54 2 47 0.00 -0.50 0.00 0.44 0.00 0.24 -0.28 0.00 -0.20 3 47 0.00 0.50 0.00 -0.44 0.00 -0.24 0.31 0.00 -0.54 4 47 0.00 -0.50 0.00 0.44 0.00 0.24 0.28 0.00 0.20 4 5 6 BG ?A BG Frequencies -- 87.3202 127.6433 160.6992 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.4803 1.0262 1.6266 IR Inten -- 0.0000 0.3684 0.0000 Raman Activ -- 22.2012 0.0000 30.9374 Depolar (P) -- 0.3303 0.0000 0.0512 Depolar (U) -- 0.4966 0.0000 0.0973 Atom AN X Y Z X Y Z X Y Z 1 47 0.22 0.00 0.16 -0.24 0.00 0.44 0.58 0.00 0.31 2 47 -0.33 0.00 0.57 0.24 0.00 -0.44 0.13 0.00 -0.23 3 47 -0.22 0.00 -0.16 -0.24 0.00 0.44 -0.58 0.00 -0.31 4 47 0.33 0.00 -0.57 0.24 0.00 -0.44 -0.13 0.00 0.23 ------------------- - 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 -- 1416.942684736.948636153.89131 X -0.48040 0.87705 0.00000 Y 0.00000 0.00000 1.00000 Z 0.87705 0.48040 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) 0.06113 0.01828 0.01407 Rotational constants (GHZ): 1.27369 0.38099 0.29327 Zero-point vibrational energy 3292.8 (Joules/Mol) 0.78700 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.91 104.62 123.04 125.63 183.65 (Kelvin) 231.21 Zero-point correction= 0.001254 (Hartree/Particle) Thermal correction to Energy= 0.008612 Thermal correction to Enthalpy= 0.009556 Thermal correction to Gibbs Free Energy= -0.038063 Sum of electronic and zero-point Energies= -582.937533 Sum of electronic and thermal Energies= -582.930176 Sum of electronic and thermal Enthalpies= -582.929232 Sum of electronic and thermal Free Energies= -582.976851 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.404 17.648 100.223 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 44.049 Rotational 0.889 2.981 30.713 Vibrational 3.626 11.686 24.083 Vibration 1 0.593 1.986 7.002 Vibration 2 0.599 1.967 4.079 Vibration 3 0.601 1.959 3.760 Vibration 4 0.601 1.958 3.719 Vibration 5 0.611 1.926 2.981 Vibration 6 0.622 1.891 2.542 Q Log10(Q) Ln(Q) Total Bot 0.321999D+18 17.507854 40.313323 Total V=0 0.121542D+19 18.084725 41.641619 Vib (Bot) 0.402684D+03 2.604964 5.998152 Vib (Bot) 1 0.124662D+02 1.095733 2.523019 Vib (Bot) 2 0.283533D+01 0.452603 1.042157 Vib (Bot) 3 0.240608D+01 0.381310 0.877998 Vib (Bot) 4 0.235569D+01 0.372119 0.856835 Vib (Bot) 5 0.159808D+01 0.203600 0.468805 Vib (Bot) 6 0.125777D+01 0.099600 0.229337 Vib (V=0) 0.151997D+04 3.181836 7.326448 Vib (V=0) 1 0.129762D+02 1.113147 2.563117 Vib (V=0) 2 0.337908D+01 0.528798 1.217602 Vib (V=0) 3 0.295748D+01 0.470922 1.084338 Vib (V=0) 4 0.290817D+01 0.463620 1.067525 Vib (V=0) 5 0.217448D+01 0.337355 0.776788 Vib (V=0) 6 0.185351D+01 0.267994 0.617079 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.347570D+09 8.541043 19.666478 Rotational 0.115031D+07 6.060817 13.955546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000001516 0.000000000 0.000002552 2 47 0.000004470 0.000000000 0.000002451 3 47 0.000001516 0.000000000 -0.000002552 4 47 -0.000004470 0.000000000 -0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004470 RMS 0.000002408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000097 RMS 0.000000070 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 0.01924 R2 0.00199 0.03331 R3 0.00126 0.00200 0.01947 R4 0.00431 0.00200 0.00096 0.01947 R5 0.00105 0.00199 0.00431 0.00126 0.01924 A1 -0.00169 -0.00667 -0.00173 0.00354 0.00347 A2 0.00347 -0.00667 0.00354 -0.00173 -0.00169 A1 A2 A1 0.00338 A2 -0.00018 0.00338 Eigenvalues --- 0.01480 0.01884 0.02142 0.02550 0.03694 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 18.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000293 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 5.36274 0.00000 0.00000 -0.00001 -0.00001 5.36273 R2 5.14864 0.00000 0.00000 0.00000 0.00000 5.14864 R3 5.36704 0.00000 0.00000 0.00001 0.00001 5.36705 R4 5.36704 0.00000 0.00000 0.00001 0.00001 5.36705 R5 5.36274 0.00000 0.00000 -0.00001 -0.00001 5.36273 A1 2.14064 0.00000 0.00000 0.00000 0.00000 2.14063 A2 2.14064 0.00000 0.00000 0.00000 0.00000 2.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.632743D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8378 -DE/DX = 0.0 ! ! R2 R(1,3) 2.7245 -DE/DX = 0.0 ! ! R3 R(1,4) 2.8401 -DE/DX = 0.0 ! ! R4 R(2,3) 2.8401 -DE/DX = 0.0 ! ! R5 R(3,4) 2.8378 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.6494 -DE/DX = 0.0 ! ! A2 A(2,3,4) 122.6494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-M64\Freq\UB3LYP\LANL2DZ\Ag4(1+,2)\VNAMENSKIY\04-Jun-2008\0\\# N Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq\\Ag4 +1\\1,2\Ag,0.000013,0.,0.000022\Ag,-0.000003,0.,2.83786\Ag,2.391348,0. ,1.305641\Ag,2.391364,0.,-1.532197\\Version=IA32L-G03RevD.01\HF=-582.9 387876\S2=0.753914\S2-1=0.\S2A=0.750004\RMSD=1.872e-10\RMSF=2.408e-06\ ZeroPoint=0.0012542\Thermal=0.0086117\Dipole=0.,0.,0.\DipoleDeriv=0.38 61913,0.,0.1291143,0.,0.2156021,0.,0.1294109,0.,0.220105,0.1138086,0., -0.1291144,0.,0.2843979,0.,-0.1294109,0.,0.279895,0.3861914,0.,0.12911 43,0.,0.215602,0.,0.1294108,0.,0.2201049,0.1138086,0.,-0.1291143,0.,0. 2843979,0.,-0.1294108,0.,0.2798951\Polar=141.3374561,0.0000006,78.6208 309,-45.7072947,0.,199.7952181\PolarDeriv=-20.8187514,0.,-5.7853659,-2 .386849,0.,-11.3735122,0.,-6.4262286,0.,0.,-3.509111,0.,-6.0216963,0., -3.1695716,-4.7176437,0.,-11.6681717,-18.0966492,0.,-2.770635,14.28246 87,0.,-5.9763399,0.,-7.4563901,0.,0.,13.6271827,0.,7.4897281,0.,5.0715 689,-9.7500022,0.,36.6215844,20.8187514,0.,5.7853659,2.386849,0.,11.37 35122,0.,6.4262286,0.,0.,3.509111,0.,6.0216963,0.,3.1695716,4.7176437, 0.,11.6681717,18.0966492,0.,2.770635,-14.2824687,0.,5.9763399,0.,7.456 3901,0.,0.,-13.6271827,0.,-7.4897281,0.,-5.0715689,9.7500022,0.,-36.62 15844\HyperPolar=-0.0000003,0.0000001,-0.000002,-0.0000009,-0.0000009, -0.0000013,-0.0000021,0.,0.0000018,0.\PG=C02H [SGH(Ag4)]\NImag=0\\0.04 681556,0.,0.00026599,0.01033209,0.,0.03342932,0.00016259,0.,0.00291130 ,0.01546882,0.,-0.00024187,0.,0.,0.00023527,-0.00360261,0.,-0.02180495 ,-0.01197581,0.,0.03041001,-0.03085545,0.,-0.01979209,-0.01612270,0.,0 .01306262,0.04681556,0.,0.00029266,0.,0.,-0.00031679,0.,0.,0.00026599, -0.01979209,0.,-0.00573665,0.00654871,0.,-0.00588771,0.01033209,0.,0.0 3342932,-0.01612270,0.,0.00654871,0.00049128,0.,0.00251581,0.00016259, 0.,0.00291130,0.01546882,0.,-0.00031679,0.,0.,0.00032339,0.,0.,-0.0002 4187,0.,0.,0.00023527,0.01306261,0.,-0.00588771,0.00251581,0.,-0.00271 734,-0.00360261,0.,-0.02180495,-0.01197581,0.,0.03041001\\0.00000152,0 .,-0.00000255,-0.00000447,0.,-0.00000245,-0.00000152,0.,0.00000255,0.0 0000447,0.,0.00000245\\\@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 19 minutes 16.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 4 14:46:02 2008.