Entering Gaussian System, Link 0=g03 Input=Ag4m1.gjf Output=Ag4m1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-24897.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 24898. 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=Ag4m1.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 -0.07394 y1 0. z1 -0.04156 x2 0.04032 y2 0. z2 2.7654 x3 2.46543 y3 0. z3 1.34713 x4 2.35117 y4 0. z4 -1.45983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8093 estimate D2E/DX2 ! ! R2 R(1,3) 2.8943 estimate D2E/DX2 ! ! R3 R(1,4) 2.8094 estimate D2E/DX2 ! ! R4 R(2,3) 2.8094 estimate D2E/DX2 ! ! R5 R(3,4) 2.8093 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.9891 estimate D2E/DX2 ! ! A2 A(2,3,4) 117.9891 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 -0.073942 0.000000 -0.041562 2 47 0 0.040319 0.000000 2.765395 3 47 0 2.465434 0.000000 1.347131 4 47 0 2.351173 0.000000 -1.459826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ag 0.000000 2 Ag 2.809282 0.000000 3 Ag 2.894287 2.809387 0.000000 4 Ag 2.809387 4.815863 2.809282 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): 1.1286663 0.4076623 0.2994898 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 39 alpha electrons 38 beta electrons nuclear repulsion energy 377.6683923658 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= 2581. 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. EnCoef did 100 forward-backward iterations SCF Done: E(UB+HF-LYP) = -583.234178405 A.U. after 13 cycles Convg = 0.1944D-08 -V/T = 3.7008 S**2 = 0.7552 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.45190 -3.45183 -3.44247 -3.44245 -2.09213 Alpha occ. eigenvalues -- -2.09077 -2.09037 -2.09016 -2.08913 -2.08900 Alpha occ. eigenvalues -- -2.08251 -2.08226 -2.08009 -2.07996 -2.07902 Alpha occ. eigenvalues -- -2.07901 -0.21184 -0.20845 -0.20167 -0.19463 Alpha occ. eigenvalues -- -0.19373 -0.19106 -0.19053 -0.18400 -0.17135 Alpha occ. eigenvalues -- -0.16812 -0.16736 -0.16676 -0.16539 -0.16447 Alpha occ. eigenvalues -- -0.15924 -0.15845 -0.15792 -0.15425 -0.15412 Alpha occ. eigenvalues -- -0.14751 -0.10570 -0.03073 -0.00731 Alpha virt. eigenvalues -- 0.05648 0.08271 0.09438 0.09867 0.10653 Alpha virt. eigenvalues -- 0.11679 0.12695 0.12840 0.14080 0.14204 Alpha virt. eigenvalues -- 0.14739 0.14901 0.17043 0.19306 0.19664 Alpha virt. eigenvalues -- 0.20922 0.20962 0.23079 0.24716 0.26225 Alpha virt. eigenvalues -- 0.27635 0.34606 0.34943 0.35207 0.36372 Alpha virt. eigenvalues -- 0.59324 0.63991 0.65130 0.65320 0.70033 Alpha virt. eigenvalues -- 0.71131 0.74115 0.74811 0.79136 0.84893 Alpha virt. eigenvalues -- 0.87135 0.87230 0.89969 0.90972 0.94390 Alpha virt. eigenvalues -- 0.94971 0.95588 0.97697 1.00788 1.12751 Alpha virt. eigenvalues -- 1.14116 1.41838 1.53645 1.68783 Beta occ. eigenvalues -- -3.45127 -3.45119 -3.44217 -3.44215 -2.09189 Beta occ. eigenvalues -- -2.09030 -2.08988 -2.08986 -2.08870 -2.08855 Beta occ. eigenvalues -- -2.08210 -2.08183 -2.07951 -2.07939 -2.07899 Beta occ. eigenvalues -- -2.07899 -0.21066 -0.20626 -0.19993 -0.19323 Beta occ. eigenvalues -- -0.19214 -0.18980 -0.18895 -0.18259 -0.17007 Beta occ. eigenvalues -- -0.16713 -0.16611 -0.16587 -0.16427 -0.16394 Beta occ. eigenvalues -- -0.15866 -0.15791 -0.15739 -0.15383 -0.15199 Beta occ. eigenvalues -- -0.14528 -0.09729 -0.02831 Beta virt. eigenvalues -- 0.03735 0.05851 0.08479 0.10385 0.10575 Beta virt. eigenvalues -- 0.10686 0.11596 0.13192 0.13319 0.14171 Beta virt. eigenvalues -- 0.14424 0.14868 0.15103 0.17298 0.19778 Beta virt. eigenvalues -- 0.20107 0.21085 0.21247 0.23016 0.25585 Beta virt. eigenvalues -- 0.26634 0.27920 0.35093 0.35320 0.35813 Beta virt. eigenvalues -- 0.37043 0.59574 0.64540 0.65540 0.65550 Beta virt. eigenvalues -- 0.70224 0.71633 0.74488 0.75014 0.79403 Beta virt. eigenvalues -- 0.85413 0.87202 0.87326 0.90411 0.91651 Beta virt. eigenvalues -- 0.94901 0.95133 0.96035 0.97859 1.01192 Beta virt. eigenvalues -- 1.13571 1.14483 1.42294 1.53932 1.68920 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.799831 0.157568 0.116688 0.157568 2 Ag 0.157568 18.893754 0.157568 0.059455 3 Ag 0.116688 0.157568 18.799831 0.157568 4 Ag 0.157568 0.059455 0.157568 18.893754 Mulliken atomic charges: 1 1 Ag -0.231654 2 Ag -0.268346 3 Ag -0.231654 4 Ag -0.268346 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.231654 2 Ag -0.268346 3 Ag -0.231654 4 Ag -0.268346 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag 0.380590 0.028313 0.043858 0.028310 2 Ag 0.028313 -0.035342 0.028310 -0.002353 3 Ag 0.043858 0.028310 0.380590 0.028313 4 Ag 0.028310 -0.002353 0.028313 -0.035342 Mulliken atomic spin densities: 1 1 Ag 0.481072 2 Ag 0.018928 3 Ag 0.481072 4 Ag 0.018928 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 1805.8974 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7434 Y= 0.0000 Z= -3.1355 Tot= 6.5435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.5754 YY= -89.4074 ZZ= -110.9861 XY= 0.0000 XZ= 0.3342 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9191 YY= 14.2489 ZZ= -7.3298 XY= 0.0000 XZ= 0.3342 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -380.2363 YYY= 0.0000 ZZZ= -214.6777 XYY= -106.9085 XXY= 0.0000 XXZ= -62.4165 XZZ= -127.3800 YZZ= 0.0000 YYZ= -58.3638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2000.1418 YYYY= -153.2553 ZZZZ= -1970.3420 XXXY= 0.0000 XXXZ= -7.6742 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -13.8119 ZZZY= 0.0000 XXYY= -327.1782 XXZZ= -659.8848 YYZZ= -329.3558 XXYZ= 0.0000 YYXZ= 1.9430 ZZXY= 0.0000 N-N= 3.776683923658D+02 E-N=-2.020668896462D+03 KE= 2.159458084503D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00003 -0.00618 -0.00221 -0.00206 2 Ag(107 0.00000 0.00040 0.00014 0.00013 3 Ag(107 0.00003 -0.00618 -0.00221 -0.00206 4 Ag(107 0.00000 0.00040 0.00014 0.00013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009885 0.005070 0.004815 2 Atom 0.008972 -0.011947 0.002975 3 Atom -0.009885 0.005070 0.004815 4 Atom 0.008972 -0.011947 0.002975 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.011472 0.000000 2 Atom 0.000000 0.004677 0.000000 3 Atom 0.000000 -0.011472 0.000000 4 Atom 0.000000 0.004677 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0162 0.351 0.125 0.117 0.8773 0.0000 0.4799 1 Ag(107 Bbb 0.0051 -0.110 -0.039 -0.037 0.0000 1.0000 0.0000 Bcc 0.0111 -0.241 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 0.0000 1.0000 0.0000 2 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4797 0.0000 0.8774 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 Baa -0.0162 0.351 0.125 0.117 0.8773 0.0000 0.4799 3 Ag(107 Bbb 0.0051 -0.110 -0.039 -0.037 0.0000 1.0000 0.0000 Bcc 0.0111 -0.241 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 0.0000 1.0000 0.0000 4 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4797 0.0000 0.8774 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 --------------------------------------------------------------------------------- 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2581. 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 -0.000000881 0.000000000 0.000001616 2 47 0.000002685 0.000000000 0.000001474 3 47 0.000000880 0.000000000 -0.000001616 4 47 -0.000002685 0.000000000 -0.000001475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002685 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000005 RMS 0.000000003 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 0.06845 R2 0.00000 0.05834 R3 0.00000 0.00000 0.06843 R4 0.00000 0.00000 0.00000 0.06843 R5 0.00000 0.00000 0.00000 0.00000 0.06845 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 --- 0.06536 0.06844 0.06844 0.08206 0.09825 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30877 0.00000 0.00000 0.00000 0.00000 5.30877 R2 5.46941 0.00000 0.00000 0.00000 0.00000 5.46941 R3 5.30897 0.00000 0.00000 0.00000 0.00000 5.30897 R4 5.30897 0.00000 0.00000 0.00000 0.00000 5.30897 R5 5.30877 0.00000 0.00000 0.00000 0.00000 5.30877 A1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 A2 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-4.245400D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8093 -DE/DX = 0.0 ! ! R2 R(1,3) 2.8943 -DE/DX = 0.0 ! ! R3 R(1,4) 2.8094 -DE/DX = 0.0 ! ! R4 R(2,3) 2.8094 -DE/DX = 0.0 ! ! R5 R(3,4) 2.8093 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9891 -DE/DX = 0.0 ! ! A2 A(2,3,4) 117.9891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.073942 0.000000 -0.041562 2 47 0 0.040319 0.000000 2.765395 3 47 0 2.465434 0.000000 1.347131 4 47 0 2.351173 0.000000 -1.459826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ag 0.000000 2 Ag 2.809282 0.000000 3 Ag 2.894287 2.809387 0.000000 4 Ag 2.809387 4.815863 2.809282 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): 1.1286663 0.4076623 0.2994898 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.45190 -3.45183 -3.44247 -3.44245 -2.09213 Alpha occ. eigenvalues -- -2.09077 -2.09037 -2.09016 -2.08913 -2.08900 Alpha occ. eigenvalues -- -2.08251 -2.08226 -2.08009 -2.07996 -2.07902 Alpha occ. eigenvalues -- -2.07901 -0.21184 -0.20845 -0.20167 -0.19463 Alpha occ. eigenvalues -- -0.19373 -0.19106 -0.19053 -0.18400 -0.17135 Alpha occ. eigenvalues -- -0.16812 -0.16736 -0.16676 -0.16539 -0.16447 Alpha occ. eigenvalues -- -0.15924 -0.15845 -0.15792 -0.15425 -0.15412 Alpha occ. eigenvalues -- -0.14751 -0.10570 -0.03073 -0.00731 Alpha virt. eigenvalues -- 0.05648 0.08271 0.09438 0.09867 0.10653 Alpha virt. eigenvalues -- 0.11679 0.12695 0.12840 0.14080 0.14204 Alpha virt. eigenvalues -- 0.14739 0.14901 0.17043 0.19306 0.19664 Alpha virt. eigenvalues -- 0.20922 0.20962 0.23079 0.24716 0.26225 Alpha virt. eigenvalues -- 0.27635 0.34606 0.34943 0.35207 0.36372 Alpha virt. eigenvalues -- 0.59324 0.63991 0.65130 0.65320 0.70033 Alpha virt. eigenvalues -- 0.71131 0.74115 0.74811 0.79136 0.84893 Alpha virt. eigenvalues -- 0.87135 0.87230 0.89969 0.90972 0.94390 Alpha virt. eigenvalues -- 0.94971 0.95588 0.97697 1.00788 1.12751 Alpha virt. eigenvalues -- 1.14116 1.41838 1.53645 1.68783 Beta occ. eigenvalues -- -3.45127 -3.45119 -3.44217 -3.44215 -2.09189 Beta occ. eigenvalues -- -2.09030 -2.08988 -2.08986 -2.08870 -2.08855 Beta occ. eigenvalues -- -2.08210 -2.08183 -2.07951 -2.07939 -2.07899 Beta occ. eigenvalues -- -2.07899 -0.21066 -0.20626 -0.19993 -0.19323 Beta occ. eigenvalues -- -0.19214 -0.18980 -0.18895 -0.18259 -0.17007 Beta occ. eigenvalues -- -0.16713 -0.16611 -0.16587 -0.16427 -0.16394 Beta occ. eigenvalues -- -0.15866 -0.15791 -0.15739 -0.15383 -0.15199 Beta occ. eigenvalues -- -0.14528 -0.09729 -0.02831 Beta virt. eigenvalues -- 0.03735 0.05851 0.08479 0.10385 0.10575 Beta virt. eigenvalues -- 0.10686 0.11596 0.13192 0.13319 0.14171 Beta virt. eigenvalues -- 0.14424 0.14868 0.15103 0.17298 0.19778 Beta virt. eigenvalues -- 0.20107 0.21085 0.21247 0.23016 0.25585 Beta virt. eigenvalues -- 0.26634 0.27920 0.35093 0.35320 0.35813 Beta virt. eigenvalues -- 0.37043 0.59574 0.64540 0.65540 0.65550 Beta virt. eigenvalues -- 0.70224 0.71633 0.74488 0.75014 0.79403 Beta virt. eigenvalues -- 0.85413 0.87202 0.87326 0.90411 0.91651 Beta virt. eigenvalues -- 0.94901 0.95133 0.96035 0.97859 1.01192 Beta virt. eigenvalues -- 1.13571 1.14483 1.42294 1.53932 1.68920 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.799831 0.157568 0.116688 0.157568 2 Ag 0.157568 18.893754 0.157568 0.059455 3 Ag 0.116688 0.157568 18.799831 0.157568 4 Ag 0.157568 0.059455 0.157568 18.893754 Mulliken atomic charges: 1 1 Ag -0.231654 2 Ag -0.268346 3 Ag -0.231654 4 Ag -0.268346 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.231654 2 Ag -0.268346 3 Ag -0.231654 4 Ag -0.268346 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag 0.380590 0.028313 0.043858 0.028310 2 Ag 0.028313 -0.035342 0.028310 -0.002353 3 Ag 0.043858 0.028310 0.380590 0.028313 4 Ag 0.028310 -0.002353 0.028313 -0.035342 Mulliken atomic spin densities: 1 1 Ag 0.481072 2 Ag 0.018928 3 Ag 0.481072 4 Ag 0.018928 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 1805.8974 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7434 Y= 0.0000 Z= -3.1355 Tot= 6.5435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.5754 YY= -89.4074 ZZ= -110.9861 XY= 0.0000 XZ= 0.3342 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9191 YY= 14.2489 ZZ= -7.3298 XY= 0.0000 XZ= 0.3342 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -380.2363 YYY= 0.0000 ZZZ= -214.6777 XYY= -106.9085 XXY= 0.0000 XXZ= -62.4165 XZZ= -127.3800 YZZ= 0.0000 YYZ= -58.3638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2000.1418 YYYY= -153.2553 ZZZZ= -1970.3420 XXXY= 0.0000 XXXZ= -7.6742 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -13.8119 ZZZY= 0.0000 XXYY= -327.1782 XXZZ= -659.8848 YYZZ= -329.3558 XXYZ= 0.0000 YYXZ= 1.9430 ZZXY= 0.0000 N-N= 3.776683923658D+02 E-N=-2.020668896462D+03 KE= 2.159458084503D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00003 -0.00618 -0.00221 -0.00206 2 Ag(107 0.00000 0.00040 0.00014 0.00013 3 Ag(107 0.00003 -0.00618 -0.00221 -0.00206 4 Ag(107 0.00000 0.00040 0.00014 0.00013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009885 0.005070 0.004815 2 Atom 0.008972 -0.011947 0.002975 3 Atom -0.009885 0.005070 0.004815 4 Atom 0.008972 -0.011947 0.002975 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.011472 0.000000 2 Atom 0.000000 0.004677 0.000000 3 Atom 0.000000 -0.011472 0.000000 4 Atom 0.000000 0.004677 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0162 0.351 0.125 0.117 0.8773 0.0000 0.4799 1 Ag(107 Bbb 0.0051 -0.110 -0.039 -0.037 0.0000 1.0000 0.0000 Bcc 0.0111 -0.241 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 0.0000 1.0000 0.0000 2 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4797 0.0000 0.8774 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 Baa -0.0162 0.351 0.125 0.117 0.8773 0.0000 0.4799 3 Ag(107 Bbb 0.0051 -0.110 -0.039 -0.037 0.0000 1.0000 0.0000 Bcc 0.0111 -0.241 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 0.0000 1.0000 0.0000 4 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4797 0.0000 0.8774 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 --------------------------------------------------------------------------------- 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,-0.073942,0.,-0.041562\Ag,0.040319,0.,2.765395\Ag,2. 465434,0.,1.347131\Ag,2.351173,0.,-1.459826\\Version=IA32L-G03RevD.01\ HF=-583.2341784\S2=0.755203\S2-1=0.\S2A=0.750011\RMSD=1.944e-09\RMSF=1 .459e-06\Thermal=0.\Dipole=0.,0.,0.\PG=C02H [SGH(Ag4)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 1 minutes 51.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 4 14:49:49 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: Ag4m1.chk Charge = -1 Multiplicity = 2 Ag,0,-0.073942,0.,-0.041562 Ag,0,0.040319,0.,2.765395 Ag,0,2.465434,0.,1.347131 Ag,0,2.351173,0.,-1.459826 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8093 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.8943 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.8094 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.8094 calculate D2E/DX2 analytically ! ! R5 R(3,4) 2.8093 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9891 calculate D2E/DX2 analytically ! ! A2 A(2,3,4) 117.9891 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 -0.073942 0.000000 -0.041562 2 47 0 0.040319 0.000000 2.765395 3 47 0 2.465434 0.000000 1.347131 4 47 0 2.351173 0.000000 -1.459826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Ag 0.000000 2 Ag 2.809282 0.000000 3 Ag 2.894287 2.809387 0.000000 4 Ag 2.809387 4.815863 2.809282 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): 1.1286663 0.4076623 0.2994898 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 39 alpha electrons 38 beta electrons nuclear repulsion energy 377.6683923658 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= 2581. 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: Ag4m1.chk of initial guess= 0.7552 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) = -583.234178405 A.U. after 1 cycles Convg = 0.5272D-09 -V/T = 3.7008 S**2 = 0.7552 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 39 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 39 NOB= 38 NVA= 49 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.63790636D-01 **** Warning!!: The smallest beta delta epsilon is 0.65651942D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2581. 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. 8 vectors were produced by pass 7. 4 vectors were produced by pass 8. 4 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.73D-15 Conv= 1.00D-12. Inverted reduced A of dimension 102 with in-core refinement. Isotropic polarizability for W= 0.000000 324.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.45190 -3.45183 -3.44247 -3.44245 -2.09213 Alpha occ. eigenvalues -- -2.09077 -2.09037 -2.09016 -2.08913 -2.08900 Alpha occ. eigenvalues -- -2.08251 -2.08226 -2.08009 -2.07996 -2.07902 Alpha occ. eigenvalues -- -2.07901 -0.21184 -0.20845 -0.20167 -0.19463 Alpha occ. eigenvalues -- -0.19373 -0.19106 -0.19053 -0.18400 -0.17135 Alpha occ. eigenvalues -- -0.16812 -0.16736 -0.16676 -0.16539 -0.16447 Alpha occ. eigenvalues -- -0.15924 -0.15845 -0.15792 -0.15425 -0.15412 Alpha occ. eigenvalues -- -0.14751 -0.10570 -0.03073 -0.00731 Alpha virt. eigenvalues -- 0.05648 0.08271 0.09438 0.09867 0.10653 Alpha virt. eigenvalues -- 0.11679 0.12695 0.12840 0.14080 0.14204 Alpha virt. eigenvalues -- 0.14739 0.14901 0.17043 0.19306 0.19664 Alpha virt. eigenvalues -- 0.20922 0.20962 0.23079 0.24716 0.26225 Alpha virt. eigenvalues -- 0.27635 0.34606 0.34943 0.35207 0.36372 Alpha virt. eigenvalues -- 0.59324 0.63991 0.65130 0.65320 0.70033 Alpha virt. eigenvalues -- 0.71131 0.74115 0.74811 0.79136 0.84893 Alpha virt. eigenvalues -- 0.87135 0.87230 0.89969 0.90972 0.94390 Alpha virt. eigenvalues -- 0.94971 0.95588 0.97697 1.00788 1.12751 Alpha virt. eigenvalues -- 1.14116 1.41838 1.53645 1.68783 Beta occ. eigenvalues -- -3.45127 -3.45119 -3.44217 -3.44215 -2.09189 Beta occ. eigenvalues -- -2.09030 -2.08988 -2.08986 -2.08870 -2.08855 Beta occ. eigenvalues -- -2.08210 -2.08183 -2.07951 -2.07939 -2.07899 Beta occ. eigenvalues -- -2.07899 -0.21066 -0.20626 -0.19993 -0.19323 Beta occ. eigenvalues -- -0.19214 -0.18980 -0.18895 -0.18259 -0.17007 Beta occ. eigenvalues -- -0.16713 -0.16611 -0.16587 -0.16427 -0.16394 Beta occ. eigenvalues -- -0.15866 -0.15791 -0.15739 -0.15383 -0.15199 Beta occ. eigenvalues -- -0.14528 -0.09729 -0.02831 Beta virt. eigenvalues -- 0.03735 0.05851 0.08479 0.10385 0.10575 Beta virt. eigenvalues -- 0.10686 0.11596 0.13192 0.13319 0.14171 Beta virt. eigenvalues -- 0.14424 0.14868 0.15103 0.17298 0.19778 Beta virt. eigenvalues -- 0.20107 0.21085 0.21247 0.23016 0.25585 Beta virt. eigenvalues -- 0.26634 0.27920 0.35093 0.35320 0.35813 Beta virt. eigenvalues -- 0.37043 0.59574 0.64540 0.65540 0.65550 Beta virt. eigenvalues -- 0.70224 0.71633 0.74488 0.75014 0.79403 Beta virt. eigenvalues -- 0.85413 0.87202 0.87326 0.90411 0.91651 Beta virt. eigenvalues -- 0.94901 0.95133 0.96035 0.97859 1.01192 Beta virt. eigenvalues -- 1.13571 1.14483 1.42294 1.53932 1.68920 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.799831 0.157568 0.116688 0.157568 2 Ag 0.157568 18.893754 0.157568 0.059455 3 Ag 0.116688 0.157568 18.799831 0.157568 4 Ag 0.157568 0.059455 0.157568 18.893754 Mulliken atomic charges: 1 1 Ag -0.231654 2 Ag -0.268346 3 Ag -0.231654 4 Ag -0.268346 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.231654 2 Ag -0.268346 3 Ag -0.231654 4 Ag -0.268346 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag 0.380590 0.028313 0.043858 0.028310 2 Ag 0.028313 -0.035342 0.028310 -0.002353 3 Ag 0.043858 0.028310 0.380590 0.028313 4 Ag 0.028310 -0.002353 0.028313 -0.035342 Mulliken atomic spin densities: 1 1 Ag 0.481072 2 Ag 0.018928 3 Ag 0.481072 4 Ag 0.018928 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.124027 2 Ag -0.375973 3 Ag -0.124027 4 Ag -0.375973 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.124027 2 Ag -0.375973 3 Ag -0.124027 4 Ag -0.375973 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1805.8974 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7434 Y= 0.0000 Z= -3.1355 Tot= 6.5435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.5754 YY= -89.4074 ZZ= -110.9861 XY= 0.0000 XZ= 0.3342 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9191 YY= 14.2489 ZZ= -7.3298 XY= 0.0000 XZ= 0.3342 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -380.2363 YYY= 0.0000 ZZZ= -214.6777 XYY= -106.9085 XXY= 0.0000 XXZ= -62.4165 XZZ= -127.3800 YZZ= 0.0000 YYZ= -58.3638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2000.1418 YYYY= -153.2553 ZZZZ= -1970.3420 XXXY= 0.0000 XXXZ= -7.6742 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -13.8119 ZZZY= 0.0000 XXYY= -327.1782 XXZZ= -659.8848 YYZZ= -329.3558 XXYZ= 0.0000 YYXZ= 1.9430 ZZXY= 0.0000 N-N= 3.776683923658D+02 E-N=-2.020668896250D+03 KE= 2.159458083789D+02 Exact polarizability: 366.156 0.000 175.527 -51.333 0.000 431.947 Approx polarizability: 671.945 0.000 274.927-167.873 0.000 887.070 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00003 -0.00618 -0.00221 -0.00206 2 Ag(107 0.00000 0.00040 0.00014 0.00013 3 Ag(107 0.00003 -0.00618 -0.00221 -0.00206 4 Ag(107 0.00000 0.00040 0.00014 0.00013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009885 0.005070 0.004815 2 Atom 0.008972 -0.011947 0.002975 3 Atom -0.009885 0.005070 0.004815 4 Atom 0.008972 -0.011947 0.002975 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.011472 0.000000 2 Atom 0.000000 0.004677 0.000000 3 Atom 0.000000 -0.011472 0.000000 4 Atom 0.000000 0.004677 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0162 0.351 0.125 0.117 0.8773 0.0000 0.4799 1 Ag(107 Bbb 0.0051 -0.110 -0.039 -0.037 0.0000 1.0000 0.0000 Bcc 0.0111 -0.241 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 0.0000 1.0000 0.0000 2 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4797 0.0000 0.8774 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 Baa -0.0162 0.351 0.125 0.117 0.8773 0.0000 0.4799 3 Ag(107 Bbb 0.0051 -0.110 -0.039 -0.037 0.0000 1.0000 0.0000 Bcc 0.0111 -0.241 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 0.0000 1.0000 0.0000 4 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4797 0.0000 0.8774 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 --------------------------------------------------------------------------------- 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 -0.000000880 0.000000000 0.000001615 2 47 0.000002685 0.000000000 0.000001474 3 47 0.000000880 0.000000000 -0.000001616 4 47 -0.000002686 0.000000000 -0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000001459 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 39 alpha electrons 38 beta electrons nuclear repulsion energy 377.6683923658 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= 2581. 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 377.9929189416 hartrees. Initial guess read from the read-write file: of initial guess= 0.7552 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) = -583.239103589 A.U. after 15 cycles Convg = 0.4443D-08 -V/T = 3.7008 S**2 = 0.7552 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 39 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 39 NOB= 38 NVA= 49 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.63715529D-01 **** Warning!!: The smallest beta delta epsilon is 0.65516983D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2581. 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 326.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.45663 -3.45653 -3.44731 -3.44695 -2.09686 Alpha occ. eigenvalues -- -2.09551 -2.09508 -2.09487 -2.09386 -2.09371 Alpha occ. eigenvalues -- -2.08729 -2.08682 -2.08493 -2.08447 -2.08389 Alpha occ. eigenvalues -- -2.08348 -0.21654 -0.21315 -0.20637 -0.19933 Alpha occ. eigenvalues -- -0.19844 -0.19577 -0.19522 -0.18870 -0.17605 Alpha occ. eigenvalues -- -0.17283 -0.17205 -0.17142 -0.17007 -0.16914 Alpha occ. eigenvalues -- -0.16392 -0.16313 -0.16259 -0.15897 -0.15877 Alpha occ. eigenvalues -- -0.15220 -0.11033 -0.03535 -0.01201 Alpha virt. eigenvalues -- 0.05170 0.07793 0.08822 0.09302 0.10222 Alpha virt. eigenvalues -- 0.11215 0.12300 0.12375 0.13370 0.14090 Alpha virt. eigenvalues -- 0.14343 0.14432 0.16658 0.18933 0.19219 Alpha virt. eigenvalues -- 0.20289 0.20798 0.22632 0.24274 0.25787 Alpha virt. eigenvalues -- 0.27191 0.34146 0.34480 0.34772 0.35923 Alpha virt. eigenvalues -- 0.58868 0.63529 0.64667 0.64857 0.69572 Alpha virt. eigenvalues -- 0.70669 0.73655 0.74350 0.78675 0.84430 Alpha virt. eigenvalues -- 0.86672 0.86774 0.89507 0.90510 0.93928 Alpha virt. eigenvalues -- 0.94515 0.95125 0.97243 1.00330 1.12289 Alpha virt. eigenvalues -- 1.13655 1.41381 1.53191 1.68330 Beta occ. eigenvalues -- -3.45600 -3.45592 -3.44701 -3.44665 -2.09662 Beta occ. eigenvalues -- -2.09503 -2.09462 -2.09457 -2.09343 -2.09328 Beta occ. eigenvalues -- -2.08687 -2.08640 -2.08436 -2.08389 -2.08386 Beta occ. eigenvalues -- -2.08345 -0.21537 -0.21097 -0.20464 -0.19794 Beta occ. eigenvalues -- -0.19685 -0.19451 -0.19365 -0.18731 -0.17477 Beta occ. eigenvalues -- -0.17182 -0.17079 -0.17059 -0.16898 -0.16861 Beta occ. eigenvalues -- -0.16334 -0.16261 -0.16207 -0.15851 -0.15669 Beta occ. eigenvalues -- -0.14999 -0.10195 -0.03294 Beta virt. eigenvalues -- 0.03258 0.05370 0.08001 0.09692 0.09971 Beta virt. eigenvalues -- 0.10354 0.11137 0.12851 0.12858 0.13517 Beta virt. eigenvalues -- 0.14252 0.14473 0.14639 0.16909 0.19335 Beta virt. eigenvalues -- 0.19714 0.20519 0.21009 0.22571 0.25134 Beta virt. eigenvalues -- 0.26193 0.27475 0.34619 0.34879 0.35364 Beta virt. eigenvalues -- 0.36590 0.59117 0.64075 0.65074 0.65087 Beta virt. eigenvalues -- 0.69763 0.71169 0.74026 0.74552 0.78941 Beta virt. eigenvalues -- 0.84948 0.86740 0.86870 0.89946 0.91185 Beta virt. eigenvalues -- 0.94430 0.94683 0.95570 0.97404 1.00732 Beta virt. eigenvalues -- 1.13104 1.14020 1.41836 1.53478 1.68467 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.770913 0.151442 0.121070 0.163445 2 Ag 0.151442 18.884094 0.152228 0.060184 3 Ag 0.121070 0.152228 18.824753 0.162119 4 Ag 0.163445 0.060184 0.162119 18.899266 Mulliken atomic charges: 1 1 Ag -0.206870 2 Ag -0.247948 3 Ag -0.260169 4 Ag -0.285013 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.206870 2 Ag -0.247948 3 Ag -0.260169 4 Ag -0.285013 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag 0.347015 0.022073 0.047858 0.025298 2 Ag 0.022073 -0.036418 0.031447 -0.002467 3 Ag 0.047858 0.031447 0.408400 0.033364 4 Ag 0.025298 -0.002467 0.033364 -0.034142 Mulliken atomic spin densities: 1 1 Ag 0.442244 2 Ag 0.014635 3 Ag 0.521068 4 Ag 0.022052 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.110338 2 Ag -0.347144 3 Ag -0.139751 4 Ag -0.402766 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.110338 2 Ag -0.347144 3 Ag -0.139751 4 Ag -0.402766 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1809.1459 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.5092 Y= 0.0000 Z= -2.8898 Tot= 8.0460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.1584 YY= -89.4591 ZZ= -110.7207 XY= 0.0000 XZ= -0.5340 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0457 YY= 15.6537 ZZ= -5.6080 XY= 0.0000 XZ= -0.5340 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -409.8136 YYY= 0.0000 ZZZ= -208.7154 XYY= -110.3210 XXY= 0.0000 XXZ= -63.3190 XZZ= -137.8708 YZZ= 0.0000 YYZ= -57.9938 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2123.7447 YYYY= -153.9144 ZZZZ= -1956.9086 XXXY= 0.0000 XXXZ= -20.4367 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -26.4324 ZZZY= 0.0000 XXYY= -336.4802 XXZZ= -685.6276 YYZZ= -329.2386 XXYZ= 0.0000 YYXZ= 0.1959 ZZXY= 0.0000 N-N= 3.779929189416D+02 E-N=-2.020967757675D+03 KE= 2.159467972130D+02 Exact polarizability: 370.535 0.000 176.094 -50.754 0.000 434.088 Approx polarizability: 677.070 0.000 275.307-168.113 0.000 888.865 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00004 -0.00668 -0.00238 -0.00223 2 Ag(107 0.00000 0.00037 0.00013 0.00012 3 Ag(107 0.00003 -0.00578 -0.00206 -0.00193 4 Ag(107 0.00000 0.00039 0.00014 0.00013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010356 0.004453 0.005903 2 Atom 0.008107 -0.011761 0.003654 3 Atom -0.009112 0.005538 0.003573 4 Atom 0.009814 -0.012027 0.002213 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.012374 0.000000 2 Atom 0.000000 0.004955 0.000000 3 Atom 0.000000 -0.010408 0.000000 4 Atom 0.000000 0.004251 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0170 0.370 0.132 0.123 0.8801 0.0000 0.4748 1 Ag(107 Bbb 0.0045 -0.097 -0.034 -0.032 0.0000 1.0000 0.0000 Bcc 0.0126 -0.273 -0.097 -0.091 -0.4748 0.0000 0.8801 Baa -0.0118 0.255 0.091 0.085 0.0000 1.0000 0.0000 2 Ag(107 Bbb 0.0004 -0.010 -0.003 -0.003 -0.5432 0.0000 0.8396 Bcc 0.0113 -0.245 -0.088 -0.082 0.8396 0.0000 0.5432 Baa -0.0150 0.325 0.116 0.108 0.8719 0.0000 0.4897 3 Ag(107 Bbb 0.0055 -0.120 -0.043 -0.040 0.0000 1.0000 0.0000 Bcc 0.0094 -0.204 -0.073 -0.068 -0.4897 0.0000 0.8719 Baa -0.0120 0.261 0.093 0.087 0.0000 1.0000 0.0000 4 Ag(107 Bbb 0.0003 -0.007 -0.002 -0.002 -0.4084 0.0000 0.9128 Bcc 0.0117 -0.254 -0.091 -0.085 0.9128 0.0000 0.4084 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000416130 0.000000000 0.000464804 2 47 0.000504580 0.000000000 -0.000444998 3 47 0.000408224 0.000000000 0.000447570 4 47 0.000560793 0.000000000 -0.000467376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560793 RMS 0.000380977 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 39 alpha electrons 38 beta electrons nuclear repulsion energy 377.6683923658 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= 2581. 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 377.3438657900 hartrees. Initial guess read from the read-write file: of initial guess= 0.7552 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) = -583.230563416 A.U. after 15 cycles Convg = 0.4443D-08 -V/T = 3.7008 S**2 = 0.7552 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 39 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 39 NOB= 38 NVA= 49 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.63715529D-01 **** Warning!!: The smallest beta delta epsilon is 0.65516983D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2581. 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 326.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.44809 -3.44799 -3.43877 -3.43841 -2.08832 Alpha occ. eigenvalues -- -2.08697 -2.08654 -2.08633 -2.08532 -2.08517 Alpha occ. eigenvalues -- -2.07875 -2.07828 -2.07639 -2.07593 -2.07535 Alpha occ. eigenvalues -- -2.07494 -0.20800 -0.20461 -0.19783 -0.19079 Alpha occ. eigenvalues -- -0.18990 -0.18723 -0.18668 -0.18016 -0.16751 Alpha occ. eigenvalues -- -0.16429 -0.16351 -0.16288 -0.16153 -0.16060 Alpha occ. eigenvalues -- -0.15538 -0.15459 -0.15405 -0.15043 -0.15023 Alpha occ. eigenvalues -- -0.14366 -0.10179 -0.02681 -0.00347 Alpha virt. eigenvalues -- 0.06024 0.08647 0.09676 0.10156 0.11076 Alpha virt. eigenvalues -- 0.12069 0.13154 0.13229 0.14224 0.14944 Alpha virt. eigenvalues -- 0.15197 0.15286 0.17512 0.19787 0.20073 Alpha virt. eigenvalues -- 0.21143 0.21652 0.23486 0.25128 0.26641 Alpha virt. eigenvalues -- 0.28045 0.35000 0.35334 0.35626 0.36777 Alpha virt. eigenvalues -- 0.59722 0.64383 0.65521 0.65711 0.70426 Alpha virt. eigenvalues -- 0.71523 0.74509 0.75204 0.79529 0.85284 Alpha virt. eigenvalues -- 0.87526 0.87628 0.90361 0.91364 0.94782 Alpha virt. eigenvalues -- 0.95369 0.95979 0.98097 1.01184 1.13143 Alpha virt. eigenvalues -- 1.14509 1.42235 1.54045 1.69184 Beta occ. eigenvalues -- -3.44746 -3.44738 -3.43847 -3.43811 -2.08808 Beta occ. eigenvalues -- -2.08649 -2.08608 -2.08603 -2.08489 -2.08473 Beta occ. eigenvalues -- -2.07833 -2.07786 -2.07582 -2.07535 -2.07532 Beta occ. eigenvalues -- -2.07491 -0.20683 -0.20243 -0.19610 -0.18940 Beta occ. eigenvalues -- -0.18831 -0.18597 -0.18511 -0.17877 -0.16623 Beta occ. eigenvalues -- -0.16328 -0.16225 -0.16205 -0.16044 -0.16007 Beta occ. eigenvalues -- -0.15480 -0.15407 -0.15353 -0.14997 -0.14815 Beta occ. eigenvalues -- -0.14145 -0.09341 -0.02440 Beta virt. eigenvalues -- 0.04112 0.06224 0.08855 0.10546 0.10826 Beta virt. eigenvalues -- 0.11208 0.11991 0.13705 0.13712 0.14371 Beta virt. eigenvalues -- 0.15106 0.15327 0.15493 0.17763 0.20189 Beta virt. eigenvalues -- 0.20568 0.21373 0.21863 0.23425 0.25988 Beta virt. eigenvalues -- 0.27047 0.28329 0.35473 0.35733 0.36218 Beta virt. eigenvalues -- 0.37444 0.59971 0.64929 0.65928 0.65941 Beta virt. eigenvalues -- 0.70617 0.72023 0.74880 0.75406 0.79795 Beta virt. eigenvalues -- 0.85802 0.87594 0.87724 0.90800 0.92039 Beta virt. eigenvalues -- 0.95284 0.95537 0.96424 0.98258 1.01586 Beta virt. eigenvalues -- 1.13958 1.14874 1.42690 1.54332 1.69321 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.824753 0.162119 0.121070 0.152228 2 Ag 0.162119 18.899266 0.163445 0.060184 3 Ag 0.121070 0.163445 18.770913 0.151442 4 Ag 0.152228 0.060184 0.151442 18.884094 Mulliken atomic charges: 1 1 Ag -0.260169 2 Ag -0.285013 3 Ag -0.206870 4 Ag -0.247948 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.260169 2 Ag -0.285013 3 Ag -0.206870 4 Ag -0.247948 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag 0.408400 0.033364 0.047858 0.031447 2 Ag 0.033364 -0.034142 0.025298 -0.002467 3 Ag 0.047858 0.025298 0.347015 0.022073 4 Ag 0.031447 -0.002467 0.022073 -0.036418 Mulliken atomic spin densities: 1 1 Ag 0.521068 2 Ag 0.022052 3 Ag 0.442244 4 Ag 0.014635 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.139751 2 Ag -0.402766 3 Ag -0.110338 4 Ag -0.347144 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.139751 2 Ag -0.402766 3 Ag -0.110338 4 Ag -0.347144 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1803.3436 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9776 Y= 0.0000 Z= -3.3811 Tot= 5.2205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.7128 YY= -89.4591 ZZ= -111.3621 XY= 0.0000 XZ= 1.1839 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2015 YY= 13.0522 ZZ= -8.8507 XY= 0.0000 XZ= 1.1839 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -353.2435 YYY= 0.0000 ZZZ= -220.8567 XYY= -103.6197 XXY= 0.0000 XXZ= -62.0285 XZZ= -117.0456 YZZ= 0.0000 YYZ= -58.8012 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1901.4737 YYYY= -153.9144 ZZZZ= -1987.5181 XXXY= 0.0000 XXXZ= 3.0236 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.6302 ZZZY= 0.0000 XXYY= -320.4541 XXZZ= -639.5032 YYZZ= -330.2926 XXYZ= 0.0000 YYXZ= 3.6049 ZZXY= 0.0000 N-N= 3.773438657900D+02 E-N=-2.020310164350D+03 KE= 2.159467972130D+02 Exact polarizability: 370.535 0.000 176.094 -50.754 0.000 434.088 Approx polarizability: 677.070 0.000 275.307-168.113 0.000 888.865 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00003 -0.00578 -0.00206 -0.00193 2 Ag(107 0.00000 0.00039 0.00014 0.00013 3 Ag(107 0.00004 -0.00668 -0.00238 -0.00223 4 Ag(107 0.00000 0.00037 0.00013 0.00012 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009112 0.005538 0.003573 2 Atom 0.009814 -0.012027 0.002213 3 Atom -0.010356 0.004453 0.005903 4 Atom 0.008107 -0.011761 0.003654 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.010408 0.000000 2 Atom 0.000000 0.004251 0.000000 3 Atom 0.000000 -0.012374 0.000000 4 Atom 0.000000 0.004955 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0150 0.325 0.116 0.108 0.8719 0.0000 0.4897 1 Ag(107 Bbb 0.0055 -0.120 -0.043 -0.040 0.0000 1.0000 0.0000 Bcc 0.0094 -0.204 -0.073 -0.068 -0.4897 0.0000 0.8719 Baa -0.0120 0.261 0.093 0.087 0.0000 1.0000 0.0000 2 Ag(107 Bbb 0.0003 -0.007 -0.002 -0.002 -0.4084 0.0000 0.9128 Bcc 0.0117 -0.254 -0.091 -0.085 0.9128 0.0000 0.4084 Baa -0.0170 0.370 0.132 0.123 0.8801 0.0000 0.4748 3 Ag(107 Bbb 0.0045 -0.097 -0.034 -0.032 0.0000 1.0000 0.0000 Bcc 0.0126 -0.273 -0.097 -0.091 -0.4748 0.0000 0.8801 Baa -0.0118 0.255 0.091 0.085 0.0000 1.0000 0.0000 4 Ag(107 Bbb 0.0004 -0.010 -0.003 -0.003 -0.5432 0.0000 0.8396 Bcc 0.0113 -0.245 -0.088 -0.082 0.8396 0.0000 0.5432 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000408224 0.000000000 -0.000447570 2 47 -0.000560793 0.000000000 0.000467376 3 47 -0.000416130 0.000000000 -0.000464804 4 47 -0.000504580 0.000000000 0.000444998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560793 RMS 0.000380977 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 39 alpha electrons 38 beta electrons nuclear repulsion energy 377.6683923658 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= 2581. 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 377.6683923658 hartrees. Initial guess read from the read-write file: of initial guess= 0.7552 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) = -583.234491887 A.U. after 10 cycles Convg = 0.5008D-08 -V/T = 3.7008 S**2 = 0.7552 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 39 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 39 NOB= 38 NVA= 49 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.63721172D-01 **** Warning!!: The smallest beta delta epsilon is 0.65613880D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2581. 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 325.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.45207 -3.45199 -3.44264 -3.44261 -2.09231 Alpha occ. eigenvalues -- -2.09094 -2.09054 -2.09033 -2.08930 -2.08916 Alpha occ. eigenvalues -- -2.08268 -2.08242 -2.08025 -2.08013 -2.07918 Alpha occ. eigenvalues -- -2.07917 -0.21201 -0.20862 -0.20184 -0.19479 Alpha occ. eigenvalues -- -0.19390 -0.19123 -0.19070 -0.18417 -0.17152 Alpha occ. eigenvalues -- -0.16829 -0.16752 -0.16692 -0.16555 -0.16463 Alpha occ. eigenvalues -- -0.15940 -0.15861 -0.15808 -0.15441 -0.15429 Alpha occ. eigenvalues -- -0.14768 -0.10585 -0.03089 -0.00747 Alpha virt. eigenvalues -- 0.05625 0.08251 0.09439 0.09859 0.10547 Alpha virt. eigenvalues -- 0.11732 0.12318 0.13198 0.13887 0.14199 Alpha virt. eigenvalues -- 0.14919 0.14922 0.17038 0.19298 0.19660 Alpha virt. eigenvalues -- 0.20914 0.20954 0.23088 0.24716 0.26216 Alpha virt. eigenvalues -- 0.27632 0.34601 0.34938 0.35201 0.36362 Alpha virt. eigenvalues -- 0.59315 0.63978 0.65116 0.65306 0.70019 Alpha virt. eigenvalues -- 0.71117 0.74101 0.74798 0.79123 0.84878 Alpha virt. eigenvalues -- 0.87111 0.87231 0.89956 0.90958 0.94380 Alpha virt. eigenvalues -- 0.94958 0.95574 0.97687 1.00778 1.12737 Alpha virt. eigenvalues -- 1.14102 1.41826 1.53634 1.68772 Beta occ. eigenvalues -- -3.45144 -3.45136 -3.44234 -3.44231 -2.09206 Beta occ. eigenvalues -- -2.09047 -2.09006 -2.09003 -2.08887 -2.08872 Beta occ. eigenvalues -- -2.08227 -2.08200 -2.07968 -2.07956 -2.07916 Beta occ. eigenvalues -- -2.07915 -0.21083 -0.20643 -0.20010 -0.19339 Beta occ. eigenvalues -- -0.19231 -0.18997 -0.18912 -0.18276 -0.17024 Beta occ. eigenvalues -- -0.16729 -0.16628 -0.16604 -0.16444 -0.16410 Beta occ. eigenvalues -- -0.15882 -0.15808 -0.15756 -0.15400 -0.15216 Beta occ. eigenvalues -- -0.14545 -0.09745 -0.02846 Beta virt. eigenvalues -- 0.03715 0.05826 0.08470 0.10377 0.10565 Beta virt. eigenvalues -- 0.10568 0.11667 0.12825 0.13670 0.13987 Beta virt. eigenvalues -- 0.14420 0.15045 0.15119 0.17293 0.19771 Beta virt. eigenvalues -- 0.20101 0.21077 0.21239 0.23026 0.25583 Beta virt. eigenvalues -- 0.26624 0.27916 0.35088 0.35313 0.35806 Beta virt. eigenvalues -- 0.37032 0.59566 0.64525 0.65526 0.65536 Beta virt. eigenvalues -- 0.70210 0.71619 0.74474 0.75001 0.79389 Beta virt. eigenvalues -- 0.85398 0.87180 0.87325 0.90397 0.91637 Beta virt. eigenvalues -- 0.94891 0.95120 0.96020 0.97848 1.01182 Beta virt. eigenvalues -- 1.13555 1.14469 1.42282 1.53921 1.68910 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.800033 0.157798 0.116505 0.157797 2 Ag 0.157798 18.892808 0.157797 0.059465 3 Ag 0.116505 0.157797 18.800033 0.157798 4 Ag 0.157797 0.059465 0.157798 18.892808 Mulliken atomic charges: 1 1 Ag -0.232133 2 Ag -0.267867 3 Ag -0.232133 4 Ag -0.267867 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.232133 2 Ag -0.267867 3 Ag -0.232133 4 Ag -0.267867 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag 0.380905 0.028303 0.043517 0.028299 2 Ag 0.028303 -0.035266 0.028300 -0.002361 3 Ag 0.043517 0.028300 0.380905 0.028303 4 Ag 0.028299 -0.002361 0.028303 -0.035266 Mulliken atomic spin densities: 1 1 Ag 0.481024 2 Ag 0.018976 3 Ag 0.481024 4 Ag 0.018976 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.124001 2 Ag -0.375999 3 Ag -0.124001 4 Ag -0.375999 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.124001 2 Ag -0.375999 3 Ag -0.124001 4 Ag -0.375999 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1806.0086 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7434 Y= -0.8435 Z= -3.1355 Tot= 6.5977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.6212 YY= -89.4730 ZZ= -111.0243 XY= -1.0086 XZ= 0.3283 YZ= -0.5506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9150 YY= 14.2332 ZZ= -7.3182 XY= -1.0086 XZ= 0.3283 YZ= -0.5506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -380.4005 YYY= -4.4618 ZZZ= -214.7527 XYY= -106.9870 XXY= -4.8678 XXZ= -62.4604 XZZ= -127.4334 YZZ= -4.9806 YYZ= -58.4066 XYZ= 0.0903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2001.7168 YYYY= -154.1710 ZZZZ= -1971.5968 XXXY= -14.5777 XXXZ= -7.7856 YYYX= -5.3352 YYYZ= -2.9126 ZZZX= -13.9498 ZZZY= -9.2844 XXYY= -327.7235 XXZZ= -660.3483 YYZZ= -329.8823 XXYZ= -1.3872 YYXZ= 1.9286 ZZXY= -4.9780 N-N= 3.776683923658D+02 E-N=-2.020657364350D+03 KE= 2.159463359727D+02 Exact polarizability: 366.724 0.000 175.784 -51.456 0.000 432.672 Approx polarizability: 672.585 0.000 275.282-168.071 0.000 887.963 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00003 -0.00617 -0.00220 -0.00206 2 Ag(107 0.00000 0.00040 0.00014 0.00013 3 Ag(107 0.00003 -0.00617 -0.00220 -0.00206 4 Ag(107 0.00000 0.00040 0.00014 0.00013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009875 0.005074 0.004801 2 Atom 0.008961 -0.011928 0.002967 3 Atom -0.009875 0.005074 0.004801 4 Atom 0.008961 -0.011928 0.002967 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000678 -0.011455 -0.000371 2 Atom 0.000206 0.004675 -0.000376 3 Atom 0.000678 -0.011455 0.000371 4 Atom -0.000206 0.004675 0.000376 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0162 0.351 0.125 0.117 0.8768 0.0364 0.4796 1 Ag(107 Bbb 0.0051 -0.111 -0.040 -0.037 -0.0319 0.9993 -0.0175 Bcc 0.0111 -0.240 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 -0.0167 0.9994 0.0305 2 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4794 -0.0347 0.8769 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 Baa -0.0162 0.351 0.125 0.117 0.8768 -0.0364 0.4796 3 Ag(107 Bbb 0.0051 -0.111 -0.040 -0.037 0.0319 0.9993 0.0175 Bcc 0.0111 -0.240 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 0.0167 0.9994 -0.0305 4 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4794 0.0347 0.8769 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000005273 0.000465108 -0.000000793 2 47 -0.000003559 0.000479755 0.000012891 3 47 0.000005275 0.000465108 0.000000788 4 47 0.000003557 0.000479755 -0.000012886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479755 RMS 0.000272855 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 39 alpha electrons 38 beta electrons nuclear repulsion energy 377.6683923658 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= 2581. 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 377.6683923658 hartrees. Initial guess read from the read-write file: of initial guess= 0.7552 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) = -583.234491887 A.U. after 10 cycles Convg = 0.5008D-08 -V/T = 3.7008 S**2 = 0.7552 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 39 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 39 NOB= 38 NVA= 49 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.63721172D-01 **** Warning!!: The smallest beta delta epsilon is 0.65613880D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2581. 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 325.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.45207 -3.45199 -3.44264 -3.44261 -2.09231 Alpha occ. eigenvalues -- -2.09094 -2.09054 -2.09033 -2.08930 -2.08916 Alpha occ. eigenvalues -- -2.08268 -2.08242 -2.08025 -2.08013 -2.07918 Alpha occ. eigenvalues -- -2.07917 -0.21201 -0.20862 -0.20184 -0.19479 Alpha occ. eigenvalues -- -0.19390 -0.19123 -0.19070 -0.18417 -0.17152 Alpha occ. eigenvalues -- -0.16829 -0.16752 -0.16692 -0.16555 -0.16463 Alpha occ. eigenvalues -- -0.15940 -0.15861 -0.15808 -0.15441 -0.15429 Alpha occ. eigenvalues -- -0.14768 -0.10585 -0.03089 -0.00747 Alpha virt. eigenvalues -- 0.05625 0.08251 0.09439 0.09859 0.10547 Alpha virt. eigenvalues -- 0.11732 0.12318 0.13198 0.13887 0.14199 Alpha virt. eigenvalues -- 0.14919 0.14922 0.17038 0.19298 0.19660 Alpha virt. eigenvalues -- 0.20914 0.20954 0.23088 0.24716 0.26216 Alpha virt. eigenvalues -- 0.27632 0.34601 0.34938 0.35201 0.36362 Alpha virt. eigenvalues -- 0.59315 0.63978 0.65116 0.65306 0.70019 Alpha virt. eigenvalues -- 0.71117 0.74101 0.74798 0.79123 0.84878 Alpha virt. eigenvalues -- 0.87111 0.87231 0.89956 0.90958 0.94380 Alpha virt. eigenvalues -- 0.94958 0.95574 0.97687 1.00778 1.12737 Alpha virt. eigenvalues -- 1.14102 1.41826 1.53634 1.68772 Beta occ. eigenvalues -- -3.45144 -3.45136 -3.44234 -3.44231 -2.09206 Beta occ. eigenvalues -- -2.09047 -2.09006 -2.09003 -2.08887 -2.08872 Beta occ. eigenvalues -- -2.08227 -2.08200 -2.07968 -2.07956 -2.07916 Beta occ. eigenvalues -- -2.07915 -0.21083 -0.20643 -0.20010 -0.19339 Beta occ. eigenvalues -- -0.19231 -0.18997 -0.18912 -0.18276 -0.17024 Beta occ. eigenvalues -- -0.16729 -0.16628 -0.16604 -0.16444 -0.16410 Beta occ. eigenvalues -- -0.15882 -0.15808 -0.15756 -0.15400 -0.15216 Beta occ. eigenvalues -- -0.14545 -0.09745 -0.02846 Beta virt. eigenvalues -- 0.03715 0.05826 0.08470 0.10377 0.10565 Beta virt. eigenvalues -- 0.10568 0.11667 0.12825 0.13670 0.13987 Beta virt. eigenvalues -- 0.14420 0.15045 0.15119 0.17293 0.19771 Beta virt. eigenvalues -- 0.20101 0.21077 0.21239 0.23026 0.25583 Beta virt. eigenvalues -- 0.26624 0.27916 0.35088 0.35313 0.35806 Beta virt. eigenvalues -- 0.37032 0.59566 0.64525 0.65526 0.65536 Beta virt. eigenvalues -- 0.70210 0.71619 0.74474 0.75001 0.79389 Beta virt. eigenvalues -- 0.85398 0.87180 0.87325 0.90397 0.91637 Beta virt. eigenvalues -- 0.94891 0.95120 0.96020 0.97848 1.01182 Beta virt. eigenvalues -- 1.13555 1.14469 1.42282 1.53921 1.68910 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.800033 0.157798 0.116505 0.157797 2 Ag 0.157798 18.892808 0.157797 0.059465 3 Ag 0.116505 0.157797 18.800033 0.157798 4 Ag 0.157797 0.059465 0.157798 18.892808 Mulliken atomic charges: 1 1 Ag -0.232133 2 Ag -0.267867 3 Ag -0.232133 4 Ag -0.267867 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.232133 2 Ag -0.267867 3 Ag -0.232133 4 Ag -0.267867 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag 0.380905 0.028303 0.043517 0.028299 2 Ag 0.028303 -0.035266 0.028300 -0.002361 3 Ag 0.043517 0.028300 0.380905 0.028303 4 Ag 0.028299 -0.002361 0.028303 -0.035266 Mulliken atomic spin densities: 1 1 Ag 0.481024 2 Ag 0.018976 3 Ag 0.481024 4 Ag 0.018976 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.124001 2 Ag -0.375999 3 Ag -0.124001 4 Ag -0.375999 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.124001 2 Ag -0.375999 3 Ag -0.124001 4 Ag -0.375999 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1806.0086 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7434 Y= 0.8435 Z= -3.1355 Tot= 6.5977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.6212 YY= -89.4730 ZZ= -111.0243 XY= 1.0086 XZ= 0.3283 YZ= 0.5506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9150 YY= 14.2332 ZZ= -7.3182 XY= 1.0086 XZ= 0.3283 YZ= 0.5506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -380.4005 YYY= 4.4618 ZZZ= -214.7527 XYY= -106.9870 XXY= 4.8678 XXZ= -62.4604 XZZ= -127.4334 YZZ= 4.9806 YYZ= -58.4066 XYZ= -0.0903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2001.7168 YYYY= -154.1710 ZZZZ= -1971.5968 XXXY= 14.5777 XXXZ= -7.7856 YYYX= 5.3352 YYYZ= 2.9126 ZZZX= -13.9498 ZZZY= 9.2844 XXYY= -327.7235 XXZZ= -660.3483 YYZZ= -329.8823 XXYZ= 1.3872 YYXZ= 1.9286 ZZXY= 4.9780 N-N= 3.776683923658D+02 E-N=-2.020657364350D+03 KE= 2.159463359727D+02 Exact polarizability: 366.724 0.000 175.784 -51.456 0.000 432.672 Approx polarizability: 672.585 0.000 275.282-168.071 0.000 887.963 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00003 -0.00617 -0.00220 -0.00206 2 Ag(107 0.00000 0.00040 0.00014 0.00013 3 Ag(107 0.00003 -0.00617 -0.00220 -0.00206 4 Ag(107 0.00000 0.00040 0.00014 0.00013 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009875 0.005074 0.004801 2 Atom 0.008961 -0.011928 0.002967 3 Atom -0.009875 0.005074 0.004801 4 Atom 0.008961 -0.011928 0.002967 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000678 -0.011455 0.000371 2 Atom -0.000206 0.004675 0.000376 3 Atom -0.000678 -0.011455 -0.000371 4 Atom 0.000206 0.004675 -0.000376 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0162 0.351 0.125 0.117 0.8768 -0.0364 0.4796 1 Ag(107 Bbb 0.0051 -0.111 -0.040 -0.037 0.0319 0.9993 0.0175 Bcc 0.0111 -0.240 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 0.0167 0.9994 -0.0305 2 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4794 0.0347 0.8769 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 Baa -0.0162 0.351 0.125 0.117 0.8768 0.0364 0.4796 3 Ag(107 Bbb 0.0051 -0.111 -0.040 -0.037 -0.0319 0.9993 -0.0175 Bcc 0.0111 -0.240 -0.086 -0.080 -0.4799 0.0000 0.8773 Baa -0.0119 0.259 0.092 0.086 -0.0167 0.9994 0.0305 4 Ag(107 Bbb 0.0004 -0.009 -0.003 -0.003 -0.4794 -0.0347 0.8769 Bcc 0.0115 -0.250 -0.089 -0.083 0.8774 0.0000 0.4797 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000005273 -0.000465108 -0.000000793 2 47 -0.000003559 -0.000479755 0.000012891 3 47 0.000005275 -0.000465108 0.000000788 4 47 0.000003557 -0.000479755 -0.000012886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479755 RMS 0.000272855 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 39 alpha electrons 38 beta electrons nuclear repulsion energy 377.6683923658 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= 2581. 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 377.8455586858 hartrees. Initial guess read from the read-write file: of initial guess= 0.7552 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) = -583.237282317 A.U. after 14 cycles Convg = 0.7571D-08 -V/T = 3.7008 S**2 = 0.7552 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 39 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 39 NOB= 38 NVA= 49 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.63268791D-01 **** Warning!!: The smallest beta delta epsilon is 0.65637614D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2581. 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 327.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.45468 -3.45460 -3.44560 -3.44494 -2.09491 Alpha occ. eigenvalues -- -2.09356 -2.09315 -2.09293 -2.09191 -2.09177 Alpha occ. eigenvalues -- -2.08557 -2.08481 -2.08326 -2.08243 -2.08221 Alpha occ. eigenvalues -- -2.08145 -0.21462 -0.21123 -0.20448 -0.19740 Alpha occ. eigenvalues -- -0.19653 -0.19385 -0.19332 -0.18679 -0.17413 Alpha occ. eigenvalues -- -0.17089 -0.17023 -0.16951 -0.16820 -0.16727 Alpha occ. eigenvalues -- -0.16203 -0.16124 -0.16070 -0.15705 -0.15690 Alpha occ. eigenvalues -- -0.15029 -0.10844 -0.03348 -0.01004 Alpha virt. eigenvalues -- 0.05323 0.07972 0.09063 0.09506 0.10308 Alpha virt. eigenvalues -- 0.11362 0.12479 0.12583 0.13722 0.14130 Alpha virt. eigenvalues -- 0.14576 0.14645 0.16953 0.19081 0.19400 Alpha virt. eigenvalues -- 0.20602 0.20877 0.22833 0.24457 0.25981 Alpha virt. eigenvalues -- 0.27391 0.34320 0.34677 0.34971 0.36115 Alpha virt. eigenvalues -- 0.59059 0.63719 0.64855 0.65048 0.69762 Alpha virt. eigenvalues -- 0.70858 0.73844 0.74538 0.78864 0.84619 Alpha virt. eigenvalues -- 0.86863 0.86964 0.89696 0.90700 0.94124 Alpha virt. eigenvalues -- 0.94701 0.95315 0.97436 1.00521 1.12479 Alpha virt. eigenvalues -- 1.13846 1.41573 1.53381 1.68524 Beta occ. eigenvalues -- -3.45405 -3.45397 -3.44530 -3.44464 -2.09467 Beta occ. eigenvalues -- -2.09308 -2.09268 -2.09261 -2.09147 -2.09132 Beta occ. eigenvalues -- -2.08515 -2.08439 -2.08269 -2.08218 -2.08185 Beta occ. eigenvalues -- -2.08143 -0.21345 -0.20904 -0.20274 -0.19601 Beta occ. eigenvalues -- -0.19493 -0.19259 -0.19175 -0.18539 -0.17287 Beta occ. eigenvalues -- -0.16999 -0.16888 -0.16864 -0.16708 -0.16674 Beta occ. eigenvalues -- -0.16145 -0.16071 -0.16017 -0.15662 -0.15479 Beta occ. eigenvalues -- -0.14807 -0.10004 -0.03106 Beta virt. eigenvalues -- 0.03458 0.05516 0.08175 0.09913 0.10166 Beta virt. eigenvalues -- 0.10478 0.11294 0.13001 0.13061 0.13908 Beta virt. eigenvalues -- 0.14281 0.14699 0.14853 0.17196 0.19514 Beta virt. eigenvalues -- 0.19871 0.20824 0.21097 0.22774 0.25322 Beta virt. eigenvalues -- 0.26389 0.27674 0.34773 0.35112 0.35550 Beta virt. eigenvalues -- 0.36784 0.59309 0.64266 0.65265 0.65278 Beta virt. eigenvalues -- 0.69954 0.71360 0.74217 0.74741 0.79130 Beta virt. eigenvalues -- 0.85139 0.86931 0.87060 0.90137 0.91378 Beta virt. eigenvalues -- 0.94632 0.94865 0.95762 0.97598 1.00924 Beta virt. eigenvalues -- 1.13296 1.14213 1.42029 1.53667 1.68661 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.784830 0.167643 0.118468 0.146445 2 Ag 0.167643 18.906517 0.166277 0.062140 3 Ag 0.118468 0.166277 18.813632 0.147249 4 Ag 0.146445 0.062140 0.147249 18.878577 Mulliken atomic charges: 1 1 Ag -0.217387 2 Ag -0.302576 3 Ag -0.245626 4 Ag -0.234411 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.217387 2 Ag -0.302576 3 Ag -0.245626 4 Ag -0.234411 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag 0.361899 0.028887 0.044445 0.023475 2 Ag 0.028887 -0.032289 0.033001 -0.002766 3 Ag 0.044445 0.033001 0.395221 0.028978 4 Ag 0.023475 -0.002766 0.028978 -0.036871 Mulliken atomic spin densities: 1 1 Ag 0.458706 2 Ag 0.026833 3 Ag 0.501645 4 Ag 0.012817 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.115955 2 Ag -0.427101 3 Ag -0.131892 4 Ag -0.325052 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.115955 2 Ag -0.427101 3 Ag -0.131892 4 Ag -0.325052 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1807.9078 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4950 Y= 0.0000 Z= -5.2184 Tot= 7.5780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.0524 YY= -89.4553 ZZ= -114.1652 XY= 0.0000 XZ= -1.9207 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4948 YY= 15.1024 ZZ= -9.6076 XY= 0.0000 XZ= -1.9207 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -378.0650 YYY= 0.0000 ZZZ= -248.9984 XYY= -106.5523 XXY= 0.0000 XXZ= -74.6396 XZZ= -124.7132 YZZ= 0.0000 YYZ= -62.2704 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1994.3409 YYYY= -153.8719 ZZZZ= -2068.9109 XXXY= 0.0000 XXXZ= -43.4750 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -39.6210 ZZZY= 0.0000 XXYY= -326.6300 XXZZ= -664.6223 YYZZ= -335.9568 XXYZ= 0.0000 YYXZ= -2.2073 ZZXY= 0.0000 N-N= 3.778455586858D+02 E-N=-2.020815983057D+03 KE= 2.159468719201D+02 Exact polarizability: 368.289 0.000 176.252 -52.532 0.000 437.132 Approx polarizability: 673.834 0.000 275.519-169.858 0.000 895.168 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00004 -0.00646 -0.00231 -0.00216 2 Ag(107 0.00000 0.00041 0.00015 0.00014 3 Ag(107 0.00003 -0.00596 -0.00213 -0.00199 4 Ag(107 0.00000 0.00037 0.00013 0.00012 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009793 0.004717 0.005075 2 Atom 0.008762 -0.012155 0.003393 3 Atom -0.010003 0.005313 0.004690 4 Atom 0.009048 -0.011669 0.002621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.012262 0.000000 2 Atom 0.000000 0.005149 0.000000 3 Atom 0.000000 -0.010615 0.000000 4 Atom 0.000000 0.004246 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0167 0.362 0.129 0.121 0.8713 0.0000 0.4907 1 Ag(107 Bbb 0.0047 -0.102 -0.037 -0.034 0.0000 1.0000 0.0000 Bcc 0.0120 -0.260 -0.093 -0.087 -0.4907 0.0000 0.8713 Baa -0.0122 0.264 0.094 0.088 0.0000 1.0000 0.0000 2 Ag(107 Bbb 0.0003 -0.006 -0.002 -0.002 -0.5185 0.0000 0.8551 Bcc 0.0119 -0.258 -0.092 -0.086 0.8551 0.0000 0.5185 Baa -0.0156 0.338 0.121 0.113 0.8857 0.0000 0.4642 3 Ag(107 Bbb 0.0053 -0.115 -0.041 -0.038 0.0000 1.0000 0.0000 Bcc 0.0103 -0.222 -0.079 -0.074 -0.4642 0.0000 0.8857 Baa -0.0117 0.253 0.090 0.084 0.0000 1.0000 0.0000 4 Ag(107 Bbb 0.0005 -0.011 -0.004 -0.004 -0.4452 0.0000 0.8954 Bcc 0.0112 -0.242 -0.086 -0.081 0.8954 0.0000 0.4452 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000457630 0.000000000 -0.000173474 2 47 -0.000463573 0.000000000 0.001186566 3 47 0.000452422 0.000000000 -0.000172156 4 47 -0.000446479 0.000000000 0.001048790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186566 RMS 0.000531976 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 39 alpha electrons 38 beta electrons nuclear repulsion energy 377.6683923658 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= 2581. 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 377.4912260458 hartrees. Initial guess read from the read-write file: of initial guess= 0.7552 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) = -583.232620046 A.U. after 14 cycles Convg = 0.7571D-08 -V/T = 3.7008 S**2 = 0.7552 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Range of M.O.s used for correlation: 1 88 NBasis= 88 NAE= 39 NBE= 38 NFC= 0 NFV= 0 NROrb= 88 NOA= 39 NOB= 38 NVA= 49 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.63268791D-01 **** Warning!!: The smallest beta delta epsilon is 0.65637614D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 2692 LenC2= 529 LenP2D= 2581. 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 327.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.45002 -3.44993 -3.44094 -3.44028 -2.09025 Alpha occ. eigenvalues -- -2.08890 -2.08849 -2.08827 -2.08724 -2.08710 Alpha occ. eigenvalues -- -2.08091 -2.08015 -2.07860 -2.07777 -2.07755 Alpha occ. eigenvalues -- -2.07679 -0.20996 -0.20657 -0.19981 -0.19274 Alpha occ. eigenvalues -- -0.19187 -0.18919 -0.18866 -0.18213 -0.16947 Alpha occ. eigenvalues -- -0.16623 -0.16557 -0.16485 -0.16353 -0.16261 Alpha occ. eigenvalues -- -0.15737 -0.15658 -0.15604 -0.15239 -0.15224 Alpha occ. eigenvalues -- -0.14563 -0.10378 -0.02882 -0.00538 Alpha virt. eigenvalues -- 0.05789 0.08438 0.09530 0.09972 0.10774 Alpha virt. eigenvalues -- 0.11829 0.12945 0.13049 0.14188 0.14597 Alpha virt. eigenvalues -- 0.15043 0.15111 0.17419 0.19548 0.19866 Alpha virt. eigenvalues -- 0.21069 0.21343 0.23299 0.24923 0.26448 Alpha virt. eigenvalues -- 0.27858 0.34787 0.35143 0.35437 0.36581 Alpha virt. eigenvalues -- 0.59525 0.64185 0.65322 0.65514 0.70229 Alpha virt. eigenvalues -- 0.71324 0.74311 0.75005 0.79330 0.85085 Alpha virt. eigenvalues -- 0.87329 0.87430 0.90163 0.91166 0.94590 Alpha virt. eigenvalues -- 0.95167 0.95781 0.97902 1.00987 1.12945 Alpha virt. eigenvalues -- 1.14312 1.42039 1.53847 1.68990 Beta occ. eigenvalues -- -3.44938 -3.44931 -3.44064 -3.43998 -2.09001 Beta occ. eigenvalues -- -2.08842 -2.08802 -2.08795 -2.08681 -2.08666 Beta occ. eigenvalues -- -2.08049 -2.07973 -2.07802 -2.07752 -2.07719 Beta occ. eigenvalues -- -2.07677 -0.20878 -0.20438 -0.19808 -0.19135 Beta occ. eigenvalues -- -0.19027 -0.18793 -0.18708 -0.18073 -0.16821 Beta occ. eigenvalues -- -0.16533 -0.16422 -0.16398 -0.16241 -0.16208 Beta occ. eigenvalues -- -0.15679 -0.15604 -0.15551 -0.15196 -0.15012 Beta occ. eigenvalues -- -0.14341 -0.09538 -0.02640 Beta virt. eigenvalues -- 0.03924 0.05982 0.08641 0.10379 0.10633 Beta virt. eigenvalues -- 0.10944 0.11760 0.13467 0.13528 0.14375 Beta virt. eigenvalues -- 0.14747 0.15166 0.15319 0.17662 0.19980 Beta virt. eigenvalues -- 0.20337 0.21291 0.21563 0.23240 0.25789 Beta virt. eigenvalues -- 0.26855 0.28140 0.35240 0.35579 0.36016 Beta virt. eigenvalues -- 0.37250 0.59776 0.64732 0.65732 0.65744 Beta virt. eigenvalues -- 0.70420 0.71826 0.74683 0.75207 0.79596 Beta virt. eigenvalues -- 0.85605 0.87397 0.87526 0.90603 0.91844 Beta virt. eigenvalues -- 0.95098 0.95331 0.96228 0.98064 1.01390 Beta virt. eigenvalues -- 1.13762 1.14679 1.42495 1.54133 1.69128 Condensed to atoms (all electrons): 1 2 3 4 1 Ag 18.813632 0.147249 0.118468 0.166277 2 Ag 0.147249 18.878577 0.146445 0.062140 3 Ag 0.118468 0.146445 18.784830 0.167643 4 Ag 0.166277 0.062140 0.167643 18.906517 Mulliken atomic charges: 1 1 Ag -0.245626 2 Ag -0.234411 3 Ag -0.217387 4 Ag -0.302576 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.245626 2 Ag -0.234411 3 Ag -0.217387 4 Ag -0.302576 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 1 Ag 0.395221 0.028978 0.044445 0.033001 2 Ag 0.028978 -0.036871 0.023475 -0.002766 3 Ag 0.044445 0.023475 0.361899 0.028887 4 Ag 0.033001 -0.002766 0.028887 -0.032289 Mulliken atomic spin densities: 1 1 Ag 0.501645 2 Ag 0.012817 3 Ag 0.458706 4 Ag 0.026833 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Ag -0.131892 2 Ag -0.325052 3 Ag -0.115955 4 Ag -0.427101 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.131892 2 Ag -0.325052 3 Ag -0.115955 4 Ag -0.427101 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1804.7476 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9919 Y= 0.0000 Z= -1.0525 Tot= 6.0836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.2408 YY= -89.4553 ZZ= -108.7263 XY= 0.0000 XZ= 2.7364 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1000 YY= 13.6855 ZZ= -5.5855 XY= 0.0000 XZ= 2.7364 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -382.9187 YYY= 0.0000 ZZZ= -182.1577 XYY= -107.3793 XXY= 0.0000 XXZ= -49.9340 XZZ= -130.9539 YZZ= 0.0000 YYZ= -54.5197 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2010.7595 YYYY= -153.8719 ZZZZ= -1903.6512 XXXY= 0.0000 XXXZ= 30.5193 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 15.6222 ZZZY= 0.0000 XXYY= -328.6077 XXZZ= -661.8324 YYZZ= -325.8376 XXYZ= 0.0000 YYXZ= 6.5208 ZZXY= 0.0000 N-N= 3.774912260458D+02 E-N=-2.020456988146D+03 KE= 2.159468719201D+02 Exact polarizability: 368.289 0.000 176.252 -52.532 0.000 437.132 Approx polarizability: 673.834 0.000 275.519-169.858 0.000 895.168 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ag(107 0.00003 -0.00596 -0.00213 -0.00199 2 Ag(107 0.00000 0.00037 0.00013 0.00012 3 Ag(107 0.00004 -0.00646 -0.00231 -0.00216 4 Ag(107 0.00000 0.00041 0.00015 0.00014 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010003 0.005313 0.004690 2 Atom 0.009048 -0.011669 0.002621 3 Atom -0.009793 0.004717 0.005075 4 Atom 0.008762 -0.012155 0.003393 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 -0.010615 0.000000 2 Atom 0.000000 0.004246 0.000000 3 Atom 0.000000 -0.012262 0.000000 4 Atom 0.000000 0.005149 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0156 0.338 0.121 0.113 0.8857 0.0000 0.4642 1 Ag(107 Bbb 0.0053 -0.115 -0.041 -0.038 0.0000 1.0000 0.0000 Bcc 0.0103 -0.222 -0.079 -0.074 -0.4642 0.0000 0.8857 Baa -0.0117 0.253 0.090 0.084 0.0000 1.0000 0.0000 2 Ag(107 Bbb 0.0005 -0.011 -0.004 -0.004 -0.4452 0.0000 0.8954 Bcc 0.0112 -0.242 -0.086 -0.081 0.8954 0.0000 0.4452 Baa -0.0167 0.362 0.129 0.121 0.8713 0.0000 0.4907 3 Ag(107 Bbb 0.0047 -0.102 -0.037 -0.034 0.0000 1.0000 0.0000 Bcc 0.0120 -0.260 -0.093 -0.087 -0.4907 0.0000 0.8713 Baa -0.0122 0.264 0.094 0.088 0.0000 1.0000 0.0000 4 Ag(107 Bbb 0.0003 -0.006 -0.002 -0.002 -0.5185 0.0000 0.8551 Bcc 0.0119 -0.258 -0.092 -0.086 0.8551 0.0000 0.5185 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000452422 0.000000000 0.000172156 2 47 0.000446479 0.000000000 -0.001048790 3 47 -0.000457630 0.000000000 0.000173474 4 47 0.000463573 0.000000000 -0.001186566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186566 RMS 0.000531976 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.71D-07 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 5.92D-01 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 1.72D+00 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 1.08D-04 Final packed hyperpolarizability: K= 1 block: 1 1 0.534604D-05 K= 2 block: 1 2 1 0.174924D-05 2 -0.392887D-04 0.000000D+00 K= 3 block: 1 2 3 1 0.000000D+00 2 -0.554914D-05 0.696863D-04 3 -0.123885D-04 -0.188097D-05 0.194279D-04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 3 EMax= 1.12D-01 Full mass-weighted force constant matrix: Low frequencies --- -5.5807 -2.8753 -0.0002 -0.0002 -0.0001 3.0229 Low frequencies --- 32.0154 70.4246 76.0988 Diagonal vibrational polarizability: 4.1735881 0.0142543 9.1814812 Diagonal vibrational hyperpolarizability: 0.0001259 0.0000057 0.0005230 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 -- 32.0154 70.4246 76.0988 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.0646 0.3124 0.3648 IR Inten -- 0.0005 0.3652 0.0000 Raman Activ -- 0.0000 0.0000 23.8011 Depolar (P) -- 0.7499 0.0000 0.1986 Depolar (U) -- 0.8571 0.0000 0.3313 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 0.40 0.00 0.23 2 47 0.00 -0.50 0.00 0.44 0.00 0.24 -0.26 0.00 0.47 3 47 0.00 0.50 0.00 -0.44 0.00 -0.24 -0.40 0.00 -0.23 4 47 0.00 -0.50 0.00 0.44 0.00 0.24 0.26 0.00 -0.47 4 5 6 BG BG ?A Frequencies -- 100.3930 137.6487 139.2813 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.6348 1.1934 1.2219 IR Inten -- 0.0000 0.0000 8.1986 Raman Activ -- 2.9350 17.4214 0.0000 Depolar (P) -- 0.7492 0.2677 0.1982 Depolar (U) -- 0.8566 0.4223 0.3308 Atom AN X Y Z X Y Z X Y Z 1 47 -0.30 0.00 0.53 0.47 0.00 0.26 -0.24 0.00 0.44 2 47 -0.32 0.00 -0.18 0.22 0.00 -0.40 0.24 0.00 -0.44 3 47 0.30 0.00 -0.53 -0.47 0.00 -0.26 -0.24 0.00 0.44 4 47 0.32 0.00 0.18 -0.22 0.00 0.40 0.24 0.00 -0.44 ------------------- - 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 -- 1599.003414427.049896026.05330 X -0.47986 0.87734 0.00000 Y 0.00000 0.00000 1.00000 Z 0.87734 0.47986 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) 0.05417 0.01956 0.01437 Rotational constants (GHZ): 1.12867 0.40766 0.29949 Zero-point vibrational energy 3324.8 (Joules/Mol) 0.79464 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.06 101.33 109.49 144.44 198.05 (Kelvin) 200.39 Zero-point correction= 0.001266 (Hartree/Particle) Thermal correction to Energy= 0.008607 Thermal correction to Enthalpy= 0.009552 Thermal correction to Gibbs Free Energy= -0.037534 Sum of electronic and zero-point Energies= -583.232912 Sum of electronic and thermal Energies= -583.225571 Sum of electronic and thermal Enthalpies= -583.224627 Sum of electronic and thermal Free Energies= -583.271712 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.401 17.657 99.100 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 44.049 Rotational 0.889 2.981 30.745 Vibrational 3.624 11.695 22.928 Vibration 1 0.594 1.983 5.700 Vibration 2 0.598 1.968 4.141 Vibration 3 0.599 1.965 3.989 Vibration 4 0.604 1.949 3.447 Vibration 5 0.614 1.916 2.836 Vibration 6 0.615 1.914 2.814 Q Log10(Q) Ln(Q) Total Bot 0.183829D+18 17.264414 39.752782 Total V=0 0.702897D+18 17.846892 41.093987 Vib (Bot) 0.226218D+03 2.354526 5.421497 Vib (Bot) 1 0.646623D+01 0.810651 1.866593 Vib (Bot) 2 0.292839D+01 0.466630 1.074454 Vib (Bot) 3 0.270786D+01 0.432627 0.996160 Vib (Bot) 4 0.204409D+01 0.310500 0.714952 Vib (Bot) 5 0.147814D+01 0.169715 0.390782 Vib (Bot) 6 0.146017D+01 0.164405 0.378556 Vib (V=0) 0.864976D+03 2.937004 6.762702 Vib (V=0) 1 0.698553D+01 0.844200 1.943841 Vib (V=0) 2 0.347077D+01 0.540426 1.244378 Vib (V=0) 3 0.325364D+01 0.512369 1.179774 Vib (V=0) 4 0.260435D+01 0.415700 0.957184 Vib (V=0) 5 0.206041D+01 0.313954 0.722906 Vib (V=0) 6 0.204341D+01 0.310355 0.714619 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.347570D+09 8.541043 19.666478 Rotational 0.116900D+07 6.067815 13.971660 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000880 0.000000000 0.000001615 2 47 0.000002685 0.000000000 0.000001474 3 47 0.000000880 0.000000000 -0.000001616 4 47 -0.000002686 0.000000000 -0.000001473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000005 RMS 0.000000003 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 0.02251 R2 0.00067 0.01633 R3 -0.00101 0.00078 0.02257 R4 0.00574 0.00078 0.00247 0.02257 R5 0.00269 0.00067 0.00574 -0.00101 0.02251 A1 -0.00050 -0.00342 -0.00058 0.00360 0.00359 A2 0.00359 -0.00342 0.00360 -0.00058 -0.00050 A1 A2 A1 0.00240 A2 -0.00020 0.00240 Eigenvalues --- 0.01580 0.01782 0.02039 0.02671 0.03055 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30877 0.00000 0.00000 0.00000 0.00000 5.30877 R2 5.46941 0.00000 0.00000 0.00000 0.00000 5.46941 R3 5.30897 0.00000 0.00000 0.00000 0.00000 5.30897 R4 5.30897 0.00000 0.00000 0.00000 0.00000 5.30897 R5 5.30877 0.00000 0.00000 0.00000 0.00000 5.30877 A1 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 A2 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.304773D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8093 -DE/DX = 0.0 ! ! R2 R(1,3) 2.8943 -DE/DX = 0.0 ! ! R3 R(1,4) 2.8094 -DE/DX = 0.0 ! ! R4 R(2,3) 2.8094 -DE/DX = 0.0 ! ! R5 R(3,4) 2.8093 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9891 -DE/DX = 0.0 ! ! A2 A(2,3,4) 117.9891 -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,-0.073942,0.,-0.041562\Ag,0.040319,0.,2.765395\Ag,2.465434 ,0.,1.347131\Ag,2.351173,0.,-1.459826\\Version=IA32L-G03RevD.01\HF=-58 3.2341784\S2=0.755203\S2-1=0.\S2A=0.750011\RMSD=5.272e-10\RMSF=1.459e- 06\ZeroPoint=0.0012663\Thermal=0.0086073\Dipole=0.,0.,-0.0000002\Dipol eDeriv=-0.2178231,0.,-0.2417168,0.,-0.246142,0.,-0.2417214,0.,0.091883 1,-0.2821777,0.,0.2417175,0.,-0.2538579,0.,0.2417215,0.,-0.5918832,-0. 2178222,-0.0000001,-0.2417176,0.,-0.246142,0.,-0.241722,0.0000002,0.09 18836,-0.282177,0.,0.2417169,0.,-0.253858,0.,0.2417219,-0.0000002,-0.5 918835\Polar=366.1561799,0.000002,175.5266472,-51.3327618,0.0000095,43 1.9471104\PolarDeriv=2.8209515,0.,-2.4478233,2.8014298,0.,1.8869582,0. ,-26.1938619,0.,0.,-14.2926043,0.,3.974362,0.,-1.3397153,0.0172624,0., -1.1644666,-17.1976706,0.,-3.4939788,15.7099614,0.,-6.287178,0.,-15.03 21679,0.,0.,27.5208631,0.,5.4466744,0.,6.3869477,-11.9452593,0.,37.771 5656,-2.8209515,0.,2.4478209,-2.8014298,0.,-1.8869582,0.,26.1938658,0. ,0.,14.2925971,0.,-3.974362,0.,1.3397196,-0.0172624,0.,1.1644666,17.19 76705,0.,3.4939812,-15.7099614,0.,6.2871779,0.,15.0321639,0.,0.,-27.52 08559,0.,-5.4466744,0.,-6.386952,11.9452593,0.,-37.7715656\HyperPolar= 0.0000053,0.0000017,-0.0000393,0.0000002,0.,-0.0000055,0.0000697,-0.00 00124,-0.0000019,0.0000194\PG=C02H [SGH(Ag4)]\NImag=0\\0.03268102,0.,0 .00098763,-0.00106087,0.,0.03390495,0.00100847,0.,0.00239412,0.0180401 9,0.,-0.00105791,0.,0.,0.00100599,-0.00171775,0.,-0.02560013,-0.013587 57,0.,0.03509682,-0.01579800,0.,-0.01131521,-0.01789149,0.,0.01409384, 0.03268102,0.,0.00108574,0.,0.,-0.00101545,0.,0.,0.00098765,-0.0113152 1,0.,-0.00151401,0.00998196,0.,-0.00679081,-0.00106087,0.,0.03390495,- 0.01789149,0.,0.00998196,-0.00115718,0.,0.00121149,0.00100847,0.,0.002 39412,0.01804019,0.,-0.00101546,0.,0.,0.00106736,0.,0.,-0.00105794,0., 0.,0.00100604,0.01409384,0.,-0.00679081,0.00121149,0.,-0.00270587,-0.0 0171775,0.,-0.02560013,-0.01358757,0.,0.03509681\\0.00000088,0.,-0.000 00162,-0.00000269,0.,-0.00000147,-0.00000088,0.,0.00000162,0.00000269, 0.,0.00000147\\\@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 21 minutes 58.1 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 4 15:33:19 2008.