Entering Gaussian System, Link 0=/share/apps/g03/g03 Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-18571.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 18572. 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.02, 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: AM64L-G03RevD.02 1-Mar-2006 15-Jul-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=pAg7Z00.chk -------------------------------------------------- #P B3LYP/LANL2DZ opt nosymm Pop=Regular Freq=Raman -------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Jul 15 19:42:36 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l101.exe) ---------- p7Ag_D.wfn ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0 x1 y1 z1 C 0 x2 y2 z2 C 0 x3 y3 z3 C 0 x4 y4 z4 C 0 x5 y5 z5 N 0 x6 y6 z6 H 0 x7 y7 z7 H 0 x8 y8 z8 H 0 x9 y9 z9 H 0 x10 y10 z10 H 0 x11 y11 z11 Ag 0 x12 y12 z12 Ag 0 x13 y13 z13 Ag 0 x14 y14 z14 Ag 0 x15 y15 z15 Ag 0 x16 y16 z16 Ag 0 x17 y17 z17 Ag 0 x18 y18 z18 Variables: x1 0.96082 y1 0.0925 z1 -0.26245 x2 0.96018 y2 0.23844 z2 1.13579 x3 2.14258 y3 0.67186 z3 1.78523 x4 3.28267 y4 0.94349 z4 1.00817 x5 3.2063 y5 0.77633 z5 -0.38537 x6 2.06744 y6 0.35637 z6 -1.01355 x7 2.17194 y7 0.79523 z7 2.86642 x8 0.07095 y8 -0.23296 z8 -0.80029 x9 0.0551 y9 0.02002 z9 1.69618 x10 4.21874 y10 1.27719 z10 1.45228 x11 4.06973 y11 0.98204 z11 -1.01043 x12 2.11918 y12 0.14048 z12 -3.27298 x13 0.25253 y13 0.23614 z13 -5.37216 x14 3.03168 y14 0.39384 z14 -5.84121 x15 4.9951 y15 -0.22023 z15 -3.96329 x16 6.21221 y16 -2.08533 z16 -2.39511 x17 6.63479 y17 0.60852 z17 -1.72007 x18 7.20679 y18 3.02659 z18 -0.76356 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 IAtWgt= 1 107 107 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Tue Jul 15 19:42:49 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4058 estimate D2E/DX2 ! ! R2 R(1,6) 1.3632 estimate D2E/DX2 ! ! R3 R(1,8) 1.0895 estimate D2E/DX2 ! ! R4 R(2,3) 1.4169 estimate D2E/DX2 ! ! R5 R(2,9) 1.0867 estimate D2E/DX2 ! ! R6 R(3,4) 1.4062 estimate D2E/DX2 ! ! R7 R(3,7) 1.0886 estimate D2E/DX2 ! ! R8 R(4,5) 1.4056 estimate D2E/DX2 ! ! R9 R(4,10) 1.0885 estimate D2E/DX2 ! ! R10 R(5,6) 1.3667 estimate D2E/DX2 ! ! R11 R(5,11) 1.0856 estimate D2E/DX2 ! ! R12 R(6,12) 2.2703 estimate D2E/DX2 ! ! R13 R(12,13) 2.8107 estimate D2E/DX2 ! ! R14 R(12,14) 2.7373 estimate D2E/DX2 ! ! R15 R(12,15) 2.9795 estimate D2E/DX2 ! ! R16 R(13,14) 2.8229 estimate D2E/DX2 ! ! R17 R(14,15) 2.7854 estimate D2E/DX2 ! ! R18 R(15,16) 2.7238 estimate D2E/DX2 ! ! R19 R(15,17) 2.8996 estimate D2E/DX2 ! ! R20 R(16,17) 2.8091 estimate D2E/DX2 ! ! R21 R(17,18) 2.6625 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.8885 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.4413 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.6693 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.1598 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.499 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.341 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.8399 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.8236 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.3365 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.7399 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.0722 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.1879 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.5124 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.3373 estimate D2E/DX2 ! ! A15 A(6,5,11) 117.1503 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.8593 estimate D2E/DX2 ! ! A17 A(1,6,12) 123.2589 estimate D2E/DX2 ! ! A18 A(5,6,12) 117.8814 estimate D2E/DX2 ! ! A19 A(6,12,13) 136.4606 estimate D2E/DX2 ! ! A20 A(6,12,14) 158.8349 estimate D2E/DX2 ! ! A21 A(6,12,15) 105.3125 estimate D2E/DX2 ! ! A22 A(13,12,15) 118.1716 estimate D2E/DX2 ! ! A23 A(13,14,15) 124.7245 estimate D2E/DX2 ! ! A24 A(12,15,16) 112.3839 estimate D2E/DX2 ! ! A25 A(12,15,17) 109.3895 estimate D2E/DX2 ! ! A26 A(14,15,16) 148.6582 estimate D2E/DX2 ! ! A27 A(14,15,17) 149.0016 estimate D2E/DX2 ! ! A28 A(15,17,18) 131.2231 estimate D2E/DX2 ! ! A29 A(16,17,18) 171.7146 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0113 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8254 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6564 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1803 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0894 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.8784 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5718 estimate D2E/DX2 ! ! D8 D(8,1,6,12) -0.2173 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0162 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.9249 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8174 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0913 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0766 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.8746 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -179.8326 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.2163 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.1842 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 179.7806 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 179.7684 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -0.2668 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.1897 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9901 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.7762 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0242 estimate D2E/DX2 ! ! D25 D(1,6,12,13) 25.8043 estimate D2E/DX2 ! ! D26 D(1,6,12,14) 166.887 estimate D2E/DX2 ! ! D27 D(1,6,12,15) -157.0962 estimate D2E/DX2 ! ! D28 D(5,6,12,13) -153.9866 estimate D2E/DX2 ! ! D29 D(5,6,12,14) -12.904 estimate D2E/DX2 ! ! D30 D(5,6,12,15) 23.1129 estimate D2E/DX2 ! ! D31 D(6,12,15,16) 47.8709 estimate D2E/DX2 ! ! D32 D(6,12,15,17) -16.5955 estimate D2E/DX2 ! ! D33 D(13,12,15,16) -134.3952 estimate D2E/DX2 ! ! D34 D(13,12,15,17) 161.1384 estimate D2E/DX2 ! ! D35 D(13,14,15,16) 65.0244 estimate D2E/DX2 ! ! D36 D(13,14,15,17) -84.017 estimate D2E/DX2 ! ! D37 D(12,15,17,18) -73.2397 estimate D2E/DX2 ! ! D38 D(14,15,17,18) -16.4795 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 19:43:01 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960817 0.092503 -0.262446 2 6 0 0.960182 0.238437 1.135785 3 6 0 2.142579 0.671863 1.785232 4 6 0 3.282666 0.943489 1.008172 5 6 0 3.206304 0.776326 -0.385371 6 7 0 2.067443 0.356371 -1.013546 7 1 0 2.171939 0.795225 2.866420 8 1 0 0.070954 -0.232955 -0.800291 9 1 0 0.055097 0.020023 1.696178 10 1 0 4.218737 1.277194 1.452276 11 1 0 4.069731 0.982042 -1.010435 12 47 0 2.119181 0.140480 -3.272975 13 47 0 0.252527 0.236138 -5.372160 14 47 0 3.031679 0.393837 -5.841210 15 47 0 4.995103 -0.220232 -3.963288 16 47 0 6.212208 -2.085328 -2.395111 17 47 0 6.634788 0.608522 -1.720072 18 47 0 7.206791 3.026588 -0.763557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405826 0.000000 3 C 2.434174 1.416934 0.000000 4 C 2.780221 2.430497 1.406201 0.000000 5 C 2.350518 2.765557 2.419492 1.405609 0.000000 6 N 1.363231 2.420653 2.817506 2.430806 1.366737 7 H 3.427891 2.184826 1.088599 2.169973 3.412391 8 H 1.089521 2.182047 3.434422 3.869064 3.319823 9 H 2.159118 1.086703 2.188700 3.426856 3.851616 10 H 3.867532 3.434729 2.188085 1.088493 2.157043 11 H 3.319053 3.850780 3.409674 2.166964 1.085601 12 Ag 3.226049 4.559610 5.086096 4.508519 3.150301 13 Ag 5.160570 6.546307 7.415552 7.098642 5.821054 14 Ag 5.958345 7.279678 7.683125 6.875983 5.472017 15 Ag 5.483566 6.518551 6.479059 5.385360 4.122429 16 Ag 6.071928 6.741727 6.452848 5.416483 4.611245 17 Ag 5.880892 6.363492 5.698343 4.335002 3.682945 18 Ag 6.918971 7.099395 6.138998 4.782999 4.605497 6 7 8 9 10 6 N 0.000000 7 H 3.906104 0.000000 8 H 2.092547 4.349260 0.000000 9 H 3.391942 2.539965 2.509304 0.000000 10 H 3.399450 2.534064 4.955675 4.356130 0.000000 11 H 2.097768 4.320477 4.184566 4.936448 2.484806 12 Ag 2.270309 6.174435 3.232469 5.382140 5.294171 13 Ag 4.722911 8.477672 4.599457 7.074397 7.961630 14 Ag 4.923159 8.759172 5.879594 8.112459 7.442067 15 Ag 4.195789 7.459646 5.852517 7.516045 5.672157 16 Ag 5.004967 7.232224 6.609821 7.686427 5.484785 17 Ag 4.628542 6.402171 6.681167 7.437031 4.043293 18 Ag 5.797021 6.595866 7.845135 8.138578 4.110810 11 12 13 14 15 11 H 0.000000 12 Ag 3.103540 0.000000 13 Ag 5.843977 2.810716 0.000000 14 Ag 4.975935 2.737275 2.822864 0.000000 15 Ag 3.319807 2.979526 4.968422 2.785445 0.000000 16 Ag 3.989523 4.741069 7.054773 5.304491 2.723804 17 Ag 2.687493 4.798049 7.362722 5.478345 2.899555 18 Ag 3.752634 6.364792 8.797023 7.081349 5.066723 16 17 18 16 Ag 0.000000 17 Ag 2.809107 0.000000 18 Ag 5.457366 2.662546 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1529698 0.0674307 0.0606902 Leave Link 202 at Tue Jul 15 19:43:13 2008, MaxMem= 1009254400 cpu: 4.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1785.7765951453 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 19:43:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4504 LenP2D= 18779. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 19:43:41 2008, MaxMem= 1009254400 cpu: 22.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 19:43:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10198.3641185215 of initial guess= 0.7500 Leave Link 401 at Tue Jul 15 19:44:14 2008, MaxMem= 1009254400 cpu: 40.0 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1267.57337903349 DIIS: error= 1.08D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1267.57337903349 IErMin= 1 ErrMin= 1.08D-01 ErrMax= 1.08D-01 EMaxC= 1.00D-01 BMatC= 8.42D+00 BMatP= 8.42D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.122 Goal= None Shift= 0.000 Gap= 0.016 Goal= None Shift= 0.000 GapD= 0.016 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.20D-02 MaxDP=5.86D-01 OVMax= 8.58D-01 Cycle 2 Pass 1 IDiag 1: E= -1267.79373511345 Delta-E= -0.220356079963 Rises=F Damp=T DIIS: error= 9.29D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1267.79373511345 IErMin= 2 ErrMin= 9.29D-02 ErrMax= 9.29D-02 EMaxC= 1.00D-01 BMatC= 5.55D+00 BMatP= 8.42D+00 IDIUse=3 WtCom= 7.14D-02 WtEn= 9.29D-01 Coeff-Com: -0.326D+01 0.426D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.233D+00 0.123D+01 Gap= 0.142 Goal= None Shift= 0.000 Gap= -0.008 Goal= None Shift= 0.000 RMSDP=1.88D-02 MaxDP=6.45D-01 DE=-2.20D-01 OVMax= 5.08D-01 Cycle 3 Pass 1 IDiag 1: E= -1268.42307152057 Delta-E= -0.629336407112 Rises=F Damp=F DIIS: error= 3.09D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.42307152057 IErMin= 3 ErrMin= 3.09D-02 ErrMax= 3.09D-02 EMaxC= 1.00D-01 BMatC= 1.73D+00 BMatP= 5.55D+00 IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01 EnCoef did 100 forward-backward iterations Coeff-Com: 0.126D+01-0.116D+01 0.895D+00 Coeff-En: 0.139D+00 0.215D-02 0.859D+00 Coeff: 0.914D+00-0.798D+00 0.884D+00 Gap= 0.129 Goal= None Shift= 0.000 Gap= -0.007 Goal= None Shift= 0.000 RMSDP=7.81D-03 MaxDP=2.79D-01 DE=-6.29D-01 OVMax= 9.85D-01 Cycle 4 Pass 1 IDiag 1: E= -1268.03716509134 Delta-E= 0.385906429226 Rises=F Damp=F DIIS: error= 2.37D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1268.42307152057 IErMin= 4 ErrMin= 2.37D-02 ErrMax= 2.37D-02 EMaxC= 1.00D-01 BMatC= 1.19D+00 BMatP= 1.73D+00 IDIUse=3 WtCom= 7.63D-01 WtEn= 2.37D-01 Coeff-Com: 0.178D+01-0.198D+01 0.748D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.664D+00 0.336D+00 Coeff: 0.136D+01-0.151D+01 0.728D+00 0.426D+00 Gap= -0.122 Goal= None Shift= 0.000 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.78D-03 MaxDP=3.50D-01 DE= 3.86D-01 OVMax= 7.60D-01 Cycle 5 Pass 1 IDiag 1: E= -1268.77974739184 Delta-E= -0.742582300497 Rises=F Damp=F DIIS: error= 7.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.77974739184 IErMin= 5 ErrMin= 7.18D-03 ErrMax= 7.18D-03 EMaxC= 1.00D-01 BMatC= 8.41D-02 BMatP= 1.19D+00 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.18D-02 Coeff-Com: 0.627D+00-0.702D+00 0.323D+00 0.242D+00 0.510D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.682D-01 0.932D+00 Coeff: 0.582D+00-0.651D+00 0.300D+00 0.229D+00 0.540D+00 Gap= 0.088 Goal= None Shift= 0.000 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.25D-03 MaxDP=6.10D-02 DE=-7.43D-01 OVMax= 2.14D-01 Cycle 6 Pass 1 IDiag 1: E= -1268.83013091686 Delta-E= -0.050383525022 Rises=F Damp=F DIIS: error= 3.67D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83013091686 IErMin= 6 ErrMin= 3.67D-03 ErrMax= 3.67D-03 EMaxC= 1.00D-01 BMatC= 2.25D-02 BMatP= 8.41D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: 0.967D-02-0.108D-01 0.230D-01 0.550D-01 0.322D+00 0.602D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.931D-02-0.104D-01 0.222D-01 0.529D-01 0.310D+00 0.616D+00 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.029 Goal= None Shift= 0.000 RMSDP=9.25D-04 MaxDP=4.31D-02 DE=-5.04D-02 OVMax= 1.16D-01 Cycle 7 Pass 1 IDiag 1: E= -1268.83577810007 Delta-E= -0.005647183209 Rises=F Damp=F DIIS: error= 2.26D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83577810007 IErMin= 7 ErrMin= 2.26D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 6.27D-03 BMatP= 2.25D-02 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: -0.608D-01 0.686D-01-0.196D-01 0.229D-02 0.107D+00 0.373D+00 Coeff-Com: 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.212D+00 Coeff-En: 0.788D+00 Coeff: -0.595D-01 0.671D-01-0.191D-01 0.223D-02 0.105D+00 0.370D+00 Coeff: 0.535D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=1.33D-02 DE=-5.65D-03 OVMax= 5.13D-02 Cycle 8 Pass 1 IDiag 1: E= -1268.83789789156 Delta-E= -0.002119791497 Rises=F Damp=F DIIS: error= 8.05D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83789789156 IErMin= 8 ErrMin= 8.05D-04 ErrMax= 8.05D-04 EMaxC= 1.00D-01 BMatC= 7.83D-04 BMatP= 6.27D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03 Coeff-Com: -0.390D-01 0.440D-01-0.923D-02-0.152D-03 0.437D-01 0.163D+00 Coeff-Com: 0.304D+00 0.493D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.387D-01 0.437D-01-0.916D-02-0.151D-03 0.433D-01 0.162D+00 Coeff: 0.302D+00 0.498D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=4.65D-03 DE=-2.12D-03 OVMax= 9.04D-03 Cycle 9 Pass 1 IDiag 1: E= -1268.83809075950 Delta-E= -0.000192867931 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83809075950 IErMin= 9 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 7.83D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: -0.246D-01 0.277D-01-0.321D-02 0.722D-03 0.915D-02 0.366D-01 Coeff-Com: 0.889D-01 0.268D+00 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.159D-01 0.984D+00 Coeff: -0.245D-01 0.276D-01-0.320D-02 0.720D-03 0.912D-02 0.365D-01 Coeff: 0.887D-01 0.267D+00 0.598D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=2.49D-03 DE=-1.93D-04 OVMax= 6.69D-03 Cycle 10 Pass 1 IDiag 1: E= -1268.83811668476 Delta-E= -0.000025925264 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83811668476 IErMin=10 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.202D-01 0.228D-01-0.265D-02 0.447D-03-0.333D-02-0.686D-02 Coeff-Com: -0.158D-02 0.562D-01 0.317D+00 0.638D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D-01 0.228D-01-0.265D-02 0.446D-03-0.332D-02-0.686D-02 Coeff: -0.157D-02 0.561D-01 0.317D+00 0.638D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=9.95D-04 DE=-2.59D-05 OVMax= 2.63D-03 Cycle 11 Pass 1 IDiag 1: E= -1268.83812926910 Delta-E= -0.000012584339 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83812926910 IErMin=10 ErrMin= 1.29D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 3.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.159D-01 0.179D-01-0.221D-02 0.378D-03-0.453D-02-0.119D-01 Coeff-Com: -0.169D-01-0.133D-01 0.930D-01 0.403D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.158D-01 0.179D-01-0.220D-02 0.377D-03-0.453D-02-0.119D-01 Coeff: -0.169D-01-0.133D-01 0.929D-01 0.402D+00 0.551D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=6.63D-04 DE=-1.26D-05 OVMax= 1.08D-03 Cycle 12 Pass 1 IDiag 1: E= -1268.83813283143 Delta-E= -0.000003562334 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83813283143 IErMin=12 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 8.07D-06 BMatP= 1.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.970D-02 0.110D-01-0.142D-02 0.317D-03-0.676D-03-0.287D-02 Coeff-Com: -0.380D-02-0.141D-01-0.475D-01-0.669D-01 0.825D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.969D-02 0.109D-01-0.141D-02 0.317D-03-0.676D-03-0.286D-02 Coeff: -0.379D-02-0.141D-01-0.475D-01-0.668D-01 0.824D-01 0.105D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.14D-06 MaxDP=3.76D-04 DE=-3.56D-06 OVMax= 9.31D-04 Cycle 13 Pass 1 IDiag 1: E= -1268.83813491198 Delta-E= -0.000002080549 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.83813491198 IErMin=13 ErrMin= 6.64D-05 ErrMax= 6.64D-05 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 8.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-02 0.700D-02-0.956D-03 0.170D-03 0.829D-03 0.164D-02 Coeff-Com: 0.351D-02 0.127D-02-0.330D-01-0.129D+00-0.149D+00 0.551D+00 Coeff-Com: 0.753D+00 Coeff: -0.620D-02 0.700D-02-0.956D-03 0.170D-03 0.829D-03 0.164D-02 Coeff: 0.351D-02 0.127D-02-0.330D-01-0.129D+00-0.149D+00 0.551D+00 Coeff: 0.753D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=1.89D-04 DE=-2.08D-06 OVMax= 6.04D-04 Cycle 14 Pass 1 IDiag 1: E= -1268.83813574727 Delta-E= -0.000000835289 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.83813574727 IErMin=14 ErrMin= 4.57D-05 ErrMax= 4.57D-05 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 3.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.317D-02-0.400D-03 0.556D-04 0.805D-03 0.189D-02 Coeff-Com: 0.367D-02 0.790D-02 0.648D-02-0.372D-01-0.146D+00-0.151D+00 Coeff-Com: 0.437D+00 0.877D+00 Coeff: -0.281D-02 0.317D-02-0.400D-03 0.556D-04 0.805D-03 0.189D-02 Coeff: 0.367D-02 0.790D-02 0.648D-02-0.372D-01-0.146D+00-0.151D+00 Coeff: 0.437D+00 0.877D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=1.93D-04 DE=-8.35D-07 OVMax= 6.65D-04 Cycle 15 Pass 1 IDiag 1: E= -1268.83813613062 Delta-E= -0.000000383354 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1268.83813613062 IErMin=15 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-03 0.867D-03-0.555D-04 0.181D-04 0.136D-03-0.221D-04 Coeff-Com: -0.153D-04 0.294D-02 0.143D-01 0.303D-01-0.261D-01-0.231D+00 Coeff-Com: -0.297D-01 0.291D+00 0.949D+00 Coeff: -0.768D-03 0.867D-03-0.555D-04 0.181D-04 0.136D-03-0.221D-04 Coeff: -0.153D-04 0.294D-02 0.143D-01 0.303D-01-0.261D-01-0.231D+00 Coeff: -0.297D-01 0.291D+00 0.949D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=8.11D-05 DE=-3.83D-07 OVMax= 4.30D-04 Cycle 16 Pass 1 IDiag 1: E= -1268.83813621083 Delta-E= -0.000000080210 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1268.83813621083 IErMin=16 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.184D-03-0.220D-06 0.102D-05-0.773D-04-0.389D-03 Coeff-Com: -0.814D-03-0.290D-03 0.489D-02 0.216D-01 0.133D-01-0.766D-01 Coeff-Com: -0.888D-01-0.455D-01 0.420D+00 0.753D+00 Coeff: -0.163D-03 0.184D-03-0.220D-06 0.102D-05-0.773D-04-0.389D-03 Coeff: -0.814D-03-0.290D-03 0.489D-02 0.216D-01 0.133D-01-0.766D-01 Coeff: -0.888D-01-0.455D-01 0.420D+00 0.753D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=4.44D-05 DE=-8.02D-08 OVMax= 2.08D-04 Cycle 17 Pass 1 IDiag 1: E= -1268.83813622002 Delta-E= -0.000000009186 Rises=F Damp=F DIIS: error= 7.97D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1268.83813622002 IErMin=17 ErrMin= 7.97D-07 ErrMax= 7.97D-07 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 1.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-05 0.443D-05 0.286D-05-0.609D-06-0.282D-04-0.155D-03 Coeff-Com: -0.340D-03-0.610D-03-0.535D-03 0.376D-02 0.104D-01 0.818D-02 Coeff-Com: -0.317D-01-0.840D-01 0.190D-01 0.397D+00 0.679D+00 Coeff: -0.382D-05 0.443D-05 0.286D-05-0.609D-06-0.282D-04-0.155D-03 Coeff: -0.340D-03-0.610D-03-0.535D-03 0.376D-02 0.104D-01 0.818D-02 Coeff: -0.317D-01-0.840D-01 0.190D-01 0.397D+00 0.679D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=1.39D-05 DE=-9.19D-09 OVMax= 8.35D-05 Cycle 18 Pass 1 IDiag 1: E= -1268.83813622097 Delta-E= -0.000000000947 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1268.83813622097 IErMin=18 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-05 0.219D-05-0.235D-05 0.409D-06 0.106D-04-0.149D-04 Coeff-Com: -0.244D-04-0.295D-03-0.146D-02-0.257D-02 0.271D-02 0.207D-01 Coeff-Com: 0.727D-02-0.277D-01-0.786D-01 0.592D-02 0.328D+00 0.746D+00 Coeff: -0.199D-05 0.219D-05-0.235D-05 0.409D-06 0.106D-04-0.149D-04 Coeff: -0.244D-04-0.295D-03-0.146D-02-0.257D-02 0.271D-02 0.207D-01 Coeff: 0.727D-02-0.277D-01-0.786D-01 0.592D-02 0.328D+00 0.746D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=9.81D-06 DE=-9.47D-10 OVMax= 2.80D-05 Cycle 19 Pass 1 IDiag 1: E= -1268.83813622120 Delta-E= -0.000000000232 Rises=F Damp=F DIIS: error= 9.19D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1268.83813622120 IErMin=19 ErrMin= 9.19D-08 ErrMax= 9.19D-08 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-05 0.170D-05-0.119D-05-0.183D-06 0.126D-04 0.185D-04 Coeff-Com: 0.323D-04-0.261D-04-0.507D-03-0.152D-02-0.706D-03 0.552D-02 Coeff-Com: 0.778D-02 0.572D-02-0.310D-01-0.609D-01 0.532D-02 0.243D+00 Coeff-Com: 0.828D+00 Coeff: -0.155D-05 0.170D-05-0.119D-05-0.183D-06 0.126D-04 0.185D-04 Coeff: 0.323D-04-0.261D-04-0.507D-03-0.152D-02-0.706D-03 0.552D-02 Coeff: 0.778D-02 0.572D-02-0.310D-01-0.609D-01 0.532D-02 0.243D+00 Coeff: 0.828D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=4.32D-06 DE=-2.32D-10 OVMax= 1.51D-05 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1268.83813622123 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 6.14D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83813622123 IErMin=20 ErrMin= 6.14D-08 ErrMax= 6.14D-08 EMaxC= 1.00D-01 BMatC= 8.20D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-05-0.146D-05 0.383D-06-0.971D-07 0.583D-05 0.122D-04 Coeff-Com: 0.179D-04 0.341D-04-0.441D-04-0.384D-03-0.773D-03-0.641D-03 Coeff-Com: 0.288D-02 0.789D-02-0.259D-02-0.337D-01-0.649D-01-0.104D-01 Coeff-Com: 0.475D+00 0.628D+00 Coeff: 0.128D-05-0.146D-05 0.383D-06-0.971D-07 0.583D-05 0.122D-04 Coeff: 0.179D-04 0.341D-04-0.441D-04-0.384D-03-0.773D-03-0.641D-03 Coeff: 0.288D-02 0.789D-02-0.259D-02-0.337D-01-0.649D-01-0.104D-01 Coeff: 0.475D+00 0.628D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=2.00D-06 DE=-3.27D-11 OVMax= 5.21D-06 Cycle 21 Pass 1 IDiag 1: E= -1268.83813622124 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.12D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83813622124 IErMin=20 ErrMin= 2.12D-08 ErrMax= 2.12D-08 EMaxC= 1.00D-01 BMatC= 9.79D-13 BMatP= 8.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-08 0.280D-06-0.840D-07 0.930D-07 0.153D-05-0.583D-06 Coeff-Com: 0.220D-04 0.110D-03 0.290D-03-0.609D-04-0.184D-02-0.593D-03 Coeff-Com: 0.142D-02 0.686D-02 0.401D-02-0.260D-01-0.634D-01-0.256D-01 Coeff-Com: 0.222D+00 0.883D+00 Coeff: 0.748D-08 0.280D-06-0.840D-07 0.930D-07 0.153D-05-0.583D-06 Coeff: 0.220D-04 0.110D-03 0.290D-03-0.609D-04-0.184D-02-0.593D-03 Coeff: 0.142D-02 0.686D-02 0.401D-02-0.260D-01-0.634D-01-0.256D-01 Coeff: 0.222D+00 0.883D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.07D-06 DE=-1.05D-11 OVMax= 3.08D-06 Cycle 22 Pass 1 IDiag 1: E= -1268.83813622127 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 9.48D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1268.83813622127 IErMin=20 ErrMin= 9.48D-09 ErrMax= 9.48D-09 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 9.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-06-0.134D-07-0.579D-06-0.120D-05-0.304D-05 0.336D-05 Coeff-Com: 0.469D-04 0.178D-03 0.656D-04-0.717D-03-0.601D-03-0.325D-03 Coeff-Com: 0.338D-02 0.564D-02-0.390D-02-0.279D-01-0.628D-01 0.107D-01 Coeff-Com: 0.373D+00 0.704D+00 Coeff: 0.118D-06-0.134D-07-0.579D-06-0.120D-05-0.304D-05 0.336D-05 Coeff: 0.469D-04 0.178D-03 0.656D-04-0.717D-03-0.601D-03-0.325D-03 Coeff: 0.338D-02 0.564D-02-0.390D-02-0.279D-01-0.628D-01 0.107D-01 Coeff: 0.373D+00 0.704D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.22D-09 MaxDP=2.71D-07 DE=-2.68D-11 OVMax= 6.68D-07 SCF Done: E(UB+HF-LYP) = -1268.83813622 A.U. after 22 cycles Convg = 0.5218D-08 -V/T = 3.0315 S**2 = 0.7589 KE= 6.245804951629D+02 PE=-6.340549916727D+03 EE= 2.661354690198D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 Leave Link 502 at Tue Jul 15 19:50:07 2008, MaxMem= 1009254400 cpu: 1355.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39857 -10.27510 -10.26668 -10.25383 -10.24599 Alpha occ. eigenvalues -- -10.24018 -3.61562 -3.61273 -3.60158 -3.60026 Alpha occ. eigenvalues -- -3.59478 -3.58500 -3.56101 -2.25608 -2.25500 Alpha occ. eigenvalues -- -2.25287 -2.25246 -2.25147 -2.24858 -2.24195 Alpha occ. eigenvalues -- -2.24011 -2.23922 -2.23872 -2.23858 -2.23678 Alpha occ. eigenvalues -- -2.23496 -2.23293 -2.23135 -2.22491 -2.22287 Alpha occ. eigenvalues -- -2.22175 -2.20187 -2.19813 -2.19796 -0.99214 Alpha occ. eigenvalues -- -0.84309 -0.80486 -0.67212 -0.66765 -0.56864 Alpha occ. eigenvalues -- -0.52194 -0.50668 -0.47222 -0.45485 -0.43977 Alpha occ. eigenvalues -- -0.40512 -0.38459 -0.37644 -0.36863 -0.36009 Alpha occ. eigenvalues -- -0.35814 -0.35551 -0.35142 -0.34868 -0.34558 Alpha occ. eigenvalues -- -0.34313 -0.33945 -0.33811 -0.33442 -0.33271 Alpha occ. eigenvalues -- -0.32981 -0.32842 -0.32518 -0.32450 -0.32233 Alpha occ. eigenvalues -- -0.32044 -0.31894 -0.31715 -0.31607 -0.31379 Alpha occ. eigenvalues -- -0.31249 -0.31093 -0.30952 -0.30856 -0.30606 Alpha occ. eigenvalues -- -0.30549 -0.30272 -0.29937 -0.28729 -0.28526 Alpha occ. eigenvalues -- -0.28520 -0.28115 -0.27993 -0.27519 -0.25364 Alpha occ. eigenvalues -- -0.22258 -0.16989 -0.15792 Alpha virt. eigenvalues -- -0.08602 -0.07768 -0.07335 -0.05927 -0.05444 Alpha virt. eigenvalues -- -0.03941 -0.03031 -0.01799 -0.00620 -0.00455 Alpha virt. eigenvalues -- 0.00212 0.00484 0.01989 0.02318 0.02830 Alpha virt. eigenvalues -- 0.03174 0.03548 0.04069 0.04844 0.05053 Alpha virt. eigenvalues -- 0.05569 0.05806 0.06009 0.06167 0.07322 Alpha virt. eigenvalues -- 0.08032 0.08318 0.08770 0.09045 0.09471 Alpha virt. eigenvalues -- 0.09774 0.10560 0.11361 0.11556 0.12400 Alpha virt. eigenvalues -- 0.12577 0.13094 0.13560 0.13781 0.13953 Alpha virt. eigenvalues -- 0.14723 0.15392 0.16166 0.18595 0.19455 Alpha virt. eigenvalues -- 0.20024 0.20776 0.21788 0.22177 0.23209 Alpha virt. eigenvalues -- 0.23444 0.25155 0.25527 0.28097 0.29412 Alpha virt. eigenvalues -- 0.29779 0.30838 0.33685 0.34116 0.35441 Alpha virt. eigenvalues -- 0.36287 0.36648 0.36924 0.38820 0.40519 Alpha virt. eigenvalues -- 0.41012 0.42610 0.43880 0.47063 0.49793 Alpha virt. eigenvalues -- 0.50725 0.51559 0.52475 0.53237 0.54292 Alpha virt. eigenvalues -- 0.55284 0.56248 0.57624 0.57968 0.59592 Alpha virt. eigenvalues -- 0.60572 0.61344 0.61900 0.62426 0.63448 Alpha virt. eigenvalues -- 0.64099 0.64653 0.65992 0.66461 0.68140 Alpha virt. eigenvalues -- 0.68836 0.69155 0.70578 0.72368 0.73162 Alpha virt. eigenvalues -- 0.74834 0.76452 0.77590 0.78489 0.80652 Alpha virt. eigenvalues -- 0.81549 0.82560 0.83837 0.83990 0.86182 Alpha virt. eigenvalues -- 0.88100 0.90662 0.92326 0.93849 0.95167 Alpha virt. eigenvalues -- 1.03203 1.03484 1.05507 1.06723 1.08637 Alpha virt. eigenvalues -- 1.11390 1.13367 1.15722 1.19232 1.29921 Alpha virt. eigenvalues -- 1.38917 1.43158 1.48025 1.51160 1.68926 Alpha virt. eigenvalues -- 1.70573 1.88034 1.98845 2.52326 2.76718 Beta occ. eigenvalues -- -14.39862 -10.27507 -10.26667 -10.25382 -10.24598 Beta occ. eigenvalues -- -10.24018 -3.61522 -3.61229 -3.60149 -3.59957 Beta occ. eigenvalues -- -3.59437 -3.58492 -3.56095 -2.25555 -2.25436 Beta occ. eigenvalues -- -2.25278 -2.25179 -2.25114 -2.24847 -2.24179 Beta occ. eigenvalues -- -2.23978 -2.23923 -2.23863 -2.23816 -2.23636 Beta occ. eigenvalues -- -2.23471 -2.23267 -2.23113 -2.22476 -2.22278 Beta occ. eigenvalues -- -2.22175 -2.20182 -2.19811 -2.19793 -0.99217 Beta occ. eigenvalues -- -0.84308 -0.80484 -0.67210 -0.66764 -0.56863 Beta occ. eigenvalues -- -0.52193 -0.50668 -0.47220 -0.45489 -0.43976 Beta occ. eigenvalues -- -0.40512 -0.38436 -0.37448 -0.36689 -0.35942 Beta occ. eigenvalues -- -0.35676 -0.35425 -0.35004 -0.34756 -0.34484 Beta occ. eigenvalues -- -0.34230 -0.33873 -0.33740 -0.33373 -0.33196 Beta occ. eigenvalues -- -0.32904 -0.32759 -0.32423 -0.32282 -0.32135 Beta occ. eigenvalues -- -0.31867 -0.31766 -0.31616 -0.31543 -0.31307 Beta occ. eigenvalues -- -0.31089 -0.31030 -0.30874 -0.30796 -0.30552 Beta occ. eigenvalues -- -0.30486 -0.30265 -0.29870 -0.28663 -0.28507 Beta occ. eigenvalues -- -0.28501 -0.28099 -0.27971 -0.27477 -0.24728 Beta occ. eigenvalues -- -0.21637 -0.16414 Beta virt. eigenvalues -- -0.12105 -0.08226 -0.07709 -0.06852 -0.05463 Beta virt. eigenvalues -- -0.05381 -0.03640 -0.02680 -0.01280 -0.00373 Beta virt. eigenvalues -- -0.00144 0.00391 0.00649 0.02220 0.02513 Beta virt. eigenvalues -- 0.02913 0.03268 0.03608 0.04128 0.04920 Beta virt. eigenvalues -- 0.05167 0.05639 0.05852 0.06069 0.06346 Beta virt. eigenvalues -- 0.07495 0.08071 0.08355 0.08813 0.09160 Beta virt. eigenvalues -- 0.09618 0.09885 0.10656 0.11581 0.11775 Beta virt. eigenvalues -- 0.12514 0.12723 0.13235 0.13680 0.13911 Beta virt. eigenvalues -- 0.14166 0.14811 0.15461 0.16225 0.18643 Beta virt. eigenvalues -- 0.19630 0.20290 0.20905 0.22194 0.22395 Beta virt. eigenvalues -- 0.23320 0.23521 0.25214 0.25655 0.28276 Beta virt. eigenvalues -- 0.29461 0.29796 0.30885 0.33772 0.34162 Beta virt. eigenvalues -- 0.35456 0.36341 0.36664 0.36950 0.38822 Beta virt. eigenvalues -- 0.40554 0.41035 0.42629 0.43888 0.47079 Beta virt. eigenvalues -- 0.50056 0.50974 0.51740 0.52700 0.53528 Beta virt. eigenvalues -- 0.54540 0.55551 0.56483 0.57761 0.58117 Beta virt. eigenvalues -- 0.59775 0.60690 0.61568 0.62094 0.62584 Beta virt. eigenvalues -- 0.63562 0.64316 0.64964 0.66077 0.66686 Beta virt. eigenvalues -- 0.68409 0.69000 0.69223 0.70895 0.72684 Beta virt. eigenvalues -- 0.73365 0.75133 0.76701 0.77779 0.78619 Beta virt. eigenvalues -- 0.80861 0.81745 0.82657 0.84030 0.84202 Beta virt. eigenvalues -- 0.86405 0.88218 0.90832 0.92461 0.94010 Beta virt. eigenvalues -- 0.95402 1.03254 1.03652 1.05692 1.06815 Beta virt. eigenvalues -- 1.08636 1.11425 1.13393 1.15768 1.19240 Beta virt. eigenvalues -- 1.29917 1.38989 1.43153 1.48148 1.51372 Beta virt. eigenvalues -- 1.68966 1.70686 1.88143 1.98926 2.52410 Beta virt. eigenvalues -- 2.76784 Alpha Molecular Orbital Coefficients 83 84 85 86 87 O O O O O EIGENVALUES -- -0.27993 -0.27519 -0.25364 -0.22258 -0.16989 1 1 C 1S -0.00339 0.00153 -0.00499 0.00123 0.00557 2 2S 0.00855 -0.00363 0.01219 -0.00331 -0.01458 3 3S 0.00997 -0.00863 0.00576 0.01229 -0.04386 4 4PX 0.00825 -0.00409 0.02450 -0.01952 -0.00356 5 4PY 0.00377 -0.01127 -0.00395 -0.00657 -0.00921 6 4PZ -0.02360 0.00953 -0.03386 0.00664 0.01796 7 5PX -0.00240 0.00037 -0.00983 -0.00810 -0.00324 8 5PY 0.00116 -0.00455 -0.00658 0.00000 -0.00336 9 5PZ -0.00041 0.00075 -0.00342 0.01318 0.01852 10 2 C 1S 0.00270 -0.00051 0.00617 0.00031 -0.00054 11 2S -0.00636 0.00127 -0.01569 -0.00082 0.00058 12 3S -0.01475 0.00057 -0.02368 -0.00816 0.00514 13 4PX -0.00073 0.00336 0.00137 0.00439 -0.00406 14 4PY 0.00501 -0.00881 -0.00529 -0.01882 -0.00206 15 4PZ 0.02398 -0.00535 0.04528 -0.00385 -0.01044 16 5PX 0.00168 0.00190 0.01084 0.00413 0.00655 17 5PY 0.00226 -0.00403 0.00017 -0.00967 0.00111 18 5PZ 0.00712 -0.00561 0.02208 0.00711 0.00088 19 3 C 1S -0.00031 0.00083 0.00178 0.00075 -0.00037 20 2S 0.00084 -0.00145 -0.00453 -0.00311 -0.00087 21 3S -0.00563 -0.00539 -0.01689 0.01672 0.02157 22 4PX 0.00100 -0.00581 -0.00572 -0.00739 0.00159 23 4PY -0.00188 0.00228 -0.00017 -0.00654 0.01023 24 4PZ -0.00689 0.00475 -0.00137 0.00591 -0.00140 25 5PX -0.00213 -0.00706 0.00182 0.00878 0.01773 26 5PY -0.00197 -0.00025 0.00163 0.00316 0.01306 27 5PZ -0.00588 0.00371 -0.00969 0.00426 0.00129 28 4 C 1S 0.00266 -0.00158 0.00425 -0.00194 0.00411 29 2S -0.00617 0.00349 -0.01063 0.00593 -0.00885 30 3S -0.01378 0.00770 -0.02030 -0.01714 -0.04814 31 4PX 0.00244 -0.00075 0.00075 -0.01022 -0.01682 32 4PY -0.00046 0.00995 0.01500 0.01217 -0.00760 33 4PZ 0.02522 -0.01328 0.03119 -0.02706 -0.00707 34 5PX -0.00418 -0.00208 0.00194 0.01817 0.01365 35 5PY -0.00156 0.00515 0.00489 0.00999 -0.00202 36 5PZ 0.01323 0.00245 0.01053 -0.02482 -0.03109 37 5 C 1S -0.00370 0.00432 0.00087 0.01223 0.00545 38 2S 0.00891 -0.01112 -0.00463 -0.03287 -0.01322 39 3S 0.01445 -0.01208 -0.02114 -0.05903 -0.03672 40 4PX -0.00448 -0.01917 -0.05562 -0.04835 -0.02882 41 4PY -0.00682 0.00503 -0.01003 0.00839 -0.01872 42 4PZ -0.02364 0.01954 -0.00894 0.04546 0.01885 43 5PX 0.01032 -0.00884 -0.01314 -0.04340 -0.02009 44 5PY 0.00299 0.00100 -0.00310 -0.00877 -0.00712 45 5PZ 0.00111 0.00749 0.00169 0.03665 0.01557 46 6 N 1S 0.00959 -0.00318 0.02376 -0.00753 -0.00337 47 2S -0.02146 0.00710 -0.05202 0.01679 0.00649 48 3S -0.03314 0.01249 -0.09392 0.02819 0.02487 49 4PX -0.00024 0.00562 0.00524 0.00216 0.01408 50 4PY 0.00732 0.00126 0.02423 0.01946 0.00058 51 4PZ 0.06902 -0.01730 0.15395 -0.03486 -0.00594 52 5PX 0.00247 -0.00031 0.00334 0.00321 -0.01184 53 5PY 0.00420 0.00072 0.01595 0.00902 -0.00547 54 5PZ 0.03847 -0.01031 0.10407 -0.03650 -0.00225 55 7 H 1S -0.00638 0.00333 -0.00588 0.00506 0.00321 56 2S -0.00472 0.00295 -0.00055 0.00380 0.00348 57 8 H 1S 0.01015 -0.00079 0.01953 0.00254 -0.00190 58 2S 0.01110 -0.00051 0.02429 -0.00241 0.01464 59 9 H 1S 0.00589 -0.00259 0.01130 -0.00363 -0.00026 60 2S 0.00900 -0.00185 0.01873 -0.00554 0.00313 61 10 H 1S 0.00562 0.00056 0.01300 -0.00094 -0.00343 62 2S 0.00725 -0.00042 0.01858 0.00081 0.01822 63 11 H 1S 0.01176 -0.00878 0.00607 -0.01965 -0.00371 64 2S 0.00524 -0.00455 0.03087 0.02556 0.02258 65 12 Ag 1S 0.00031 -0.00008 0.00054 -0.00100 0.00089 66 2S -0.04081 0.02380 0.19267 -0.11820 0.01215 67 3S -0.01183 -0.00136 -0.01014 0.02115 -0.01477 68 4PX -0.00313 -0.00063 -0.01555 -0.02458 0.04650 69 4PY 0.00089 -0.00144 0.00219 0.00370 -0.00431 70 4PZ 0.00843 -0.00007 0.06652 -0.03725 0.00194 71 5PX 0.00745 0.00055 0.02643 0.05789 -0.10402 72 5PY -0.00189 0.00095 -0.00395 -0.00838 0.00962 73 5PZ -0.00673 -0.00080 -0.06343 0.04855 -0.00386 74 6PX 0.00491 -0.00329 0.00278 0.00327 -0.00011 75 6PY -0.00141 0.00273 -0.00405 -0.00276 0.00247 76 6PZ 0.00655 0.00038 0.02464 -0.00540 0.00995 77 7D 0 0.13091 -0.03322 0.12810 0.04949 -0.01658 78 7D+1 -0.01871 0.01143 0.00574 0.03176 -0.07778 79 7D-1 0.01629 0.00162 0.03982 -0.01733 0.00330 80 7D+2 -0.02782 -0.00372 -0.10406 -0.00922 0.00774 81 7D-2 -0.00092 -0.01350 0.01081 0.01925 -0.00962 82 8D 0 0.03708 -0.00921 0.04230 0.01006 -0.00434 83 8D+1 -0.00515 0.00322 0.00321 0.01074 -0.02308 84 8D-1 0.00513 0.00029 0.01219 -0.00568 0.00187 85 8D+2 -0.00721 -0.00105 -0.02737 -0.00203 0.00309 86 8D-2 -0.00032 -0.00358 0.00331 0.00391 -0.00158 87 13 Ag 1S -0.00021 0.00005 0.00148 -0.00446 0.01100 88 2S -0.01050 0.01079 0.23525 -0.26181 0.28711 89 3S -0.00023 0.00501 0.08138 -0.12249 0.19961 90 4PX 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0.02035 -0.05497 0.00181 169 7D-2 -0.02014 -0.02814 0.00074 0.00418 -0.00544 170 8D 0 0.00148 -0.00519 0.00470 -0.00941 0.00377 171 8D+1 0.00381 0.00311 -0.00025 -0.00032 0.00082 172 8D-1 -0.00943 -0.00415 -0.00282 -0.00240 -0.00967 173 8D+2 0.00019 -0.00365 0.00836 -0.02014 0.00230 174 8D-2 -0.00702 -0.00919 -0.00018 0.00076 -0.00328 175 17 Ag 1S 0.00129 0.00100 0.00363 -0.01019 0.00564 176 2S 0.06119 -0.00021 0.09734 -0.24844 0.09012 177 3S 0.00541 -0.02620 0.11265 -0.09464 0.01404 178 4PX -0.00221 -0.02216 0.01207 -0.01664 0.00314 179 4PY 0.04268 0.00823 0.00734 -0.01060 0.01486 180 4PZ -0.00051 -0.00960 0.00361 -0.04004 -0.02447 181 5PX 0.01254 0.04934 -0.04240 0.03830 -0.01522 182 5PY -0.08670 -0.02396 -0.02149 0.03473 -0.05443 183 5PZ 0.01377 0.01758 0.00028 0.08909 0.06678 184 6PX 0.00153 -0.00573 -0.02158 0.01285 0.01262 185 6PY -0.03600 -0.00607 -0.01010 0.05291 0.04597 186 6PZ -0.00776 0.00255 0.00607 0.04632 -0.03364 187 7D 0 0.02802 0.00204 -0.01237 0.04270 0.02098 188 7D+1 0.02729 0.02541 0.00261 0.01852 0.01697 189 7D-1 -0.00178 -0.00034 0.02033 -0.01673 0.02452 190 7D+2 0.03829 0.03607 -0.03040 0.04927 -0.00852 191 7D-2 -0.00317 0.00819 -0.00021 -0.02071 -0.00071 192 8D 0 0.00730 0.00229 -0.00367 0.01258 0.00467 193 8D+1 0.00538 0.00628 -0.00091 0.00325 0.00339 194 8D-1 0.00048 -0.00016 0.00694 -0.00712 0.00632 195 8D+2 0.00911 0.00929 -0.00771 0.01353 -0.00113 196 8D-2 0.00052 0.00273 0.00337 -0.00598 0.00204 197 18 Ag 1S -0.00308 0.00183 -0.00322 0.01176 -0.00302 198 2S -0.12671 0.02599 -0.09199 0.23073 -0.06366 199 3S -0.04806 0.02815 -0.12153 0.19942 -0.09445 200 4PX -0.00319 -0.00719 0.00193 -0.01241 0.00362 201 4PY 0.00128 -0.00009 0.01485 -0.03620 0.01880 202 4PZ -0.00308 -0.00312 0.00740 -0.02609 -0.00367 203 5PX 0.00276 0.01712 0.00342 0.03759 -0.00794 204 5PY -0.01674 -0.00032 -0.03598 0.11319 -0.05869 205 5PZ -0.00259 0.00803 -0.02213 0.07282 0.00388 206 6PX 0.00334 0.01871 0.01077 0.01774 -0.02000 207 6PY -0.01431 -0.00075 -0.01436 0.06195 -0.03109 208 6PZ -0.00163 -0.00116 -0.01373 0.05247 0.03367 209 7D 0 0.00523 0.00168 0.00409 -0.00329 0.01192 210 7D+1 0.00642 0.00661 -0.00659 0.01242 0.00262 211 7D-1 0.01123 0.00512 -0.00976 0.03536 0.00250 212 7D+2 0.00420 0.00626 0.01457 -0.01961 0.01453 213 7D-2 0.00823 0.01154 -0.01066 0.01756 -0.00589 214 8D 0 0.00284 0.00062 0.00350 -0.00206 0.00376 215 8D+1 0.00159 0.00185 -0.00115 0.00290 0.00002 216 8D-1 0.00207 0.00170 -0.00358 0.01119 0.00077 217 8D+2 0.00302 0.00062 0.00383 -0.00856 0.00366 218 8D-2 0.00137 0.00288 -0.00491 0.00570 -0.00147 93 V EIGENVALUES -- -0.05381 1 1 C 1S 0.00044 2 2S 0.00007 3 3S -0.00604 4 4PX -0.05211 5 4PY 0.16348 6 4PZ -0.01529 7 5PX -0.04880 8 5PY 0.18103 9 5PZ -0.01554 10 2 C 1S -0.00252 11 2S 0.00614 12 3S 0.02034 13 4PX 0.07169 14 4PY -0.23125 15 4PZ 0.01806 16 5PX 0.07839 17 5PY -0.25711 18 5PZ 0.02048 19 3 C 1S -0.00171 20 2S 0.00351 21 3S 0.02240 22 4PX -0.02162 23 4PY 0.07857 24 4PZ -0.00889 25 5PX -0.01557 26 5PY 0.08806 27 5PZ -0.00909 28 4 C 1S -0.00259 29 2S 0.00693 30 3S 0.03026 31 4PX -0.03799 32 4PY 0.15101 33 4PZ -0.01503 34 5PX -0.03756 35 5PY 0.16753 36 5PZ -0.02903 37 5 C 1S -0.00559 38 2S 0.01711 39 3S 0.04059 40 4PX 0.10761 41 4PY -0.23908 42 4PZ 0.01048 43 5PX 0.09066 44 5PY -0.22819 45 5PZ -0.01522 46 6 N 1S -0.00723 47 2S 0.01756 48 3S 0.03546 49 4PX -0.02564 50 4PY 0.06646 51 4PZ -0.03620 52 5PX -0.02614 53 5PY 0.05083 54 5PZ -0.03116 55 7 H 1S -0.00143 56 2S -0.00660 57 8 H 1S -0.00362 58 2S 0.00129 59 9 H 1S -0.00254 60 2S -0.00681 61 10 H 1S -0.00250 62 2S -0.01492 63 11 H 1S 0.00085 64 2S -0.03034 65 12 Ag 1S -0.00644 66 2S -0.14268 67 3S -0.14095 68 4PX 0.00056 69 4PY 0.01863 70 4PZ -0.01799 71 5PX -0.00234 72 5PY -0.05370 73 5PZ 0.03061 74 6PX -0.01254 75 6PY 0.00825 76 6PZ 0.01275 77 7D 0 0.00888 78 7D+1 -0.00136 79 7D-1 -0.03330 80 7D+2 -0.03286 81 7D-2 0.02291 82 8D 0 -0.00259 83 8D+1 0.00195 84 8D-1 -0.00830 85 8D+2 -0.00551 86 8D-2 0.00087 87 13 Ag 1S 0.01109 88 2S 0.15154 89 3S 0.28265 90 4PX 0.05851 91 4PY 0.01698 92 4PZ 0.01437 93 5PX -0.14649 94 5PY -0.04564 95 5PZ -0.04018 96 6PX -0.12095 97 6PY -0.03162 98 6PZ -0.01262 99 7D 0 -0.00391 100 7D+1 0.00728 101 7D-1 -0.00031 102 7D+2 0.02622 103 7D-2 0.01706 104 8D 0 -0.00157 105 8D+1 0.00288 106 8D-1 0.00015 107 8D+2 0.00960 108 8D-2 0.00477 109 14 Ag 1S -0.00636 110 2S -0.12501 111 3S -0.16091 112 4PX -0.03213 113 4PY 0.02853 114 4PZ 0.00620 115 5PX 0.07173 116 5PY -0.08568 117 5PZ 0.00599 118 6PX -0.00527 119 6PY -0.04793 120 6PZ -0.02454 121 7D 0 0.03328 122 7D+1 -0.04194 123 7D-1 0.01167 124 7D+2 -0.02610 125 7D-2 0.01127 126 8D 0 0.00804 127 8D+1 -0.01144 128 8D-1 0.00431 129 8D+2 -0.00598 130 8D-2 0.00260 131 15 Ag 1S 0.01282 132 2S 0.22147 133 3S 0.23422 134 4PX -0.02111 135 4PY 0.02820 136 4PZ 0.02041 137 5PX 0.05394 138 5PY -0.06387 139 5PZ -0.05352 140 6PX -0.04068 141 6PY 0.01947 142 6PZ -0.08443 143 7D 0 0.00409 144 7D+1 0.03206 145 7D-1 -0.00623 146 7D+2 0.03182 147 7D-2 -0.01791 148 8D 0 0.00363 149 8D+1 0.00865 150 8D-1 -0.00214 151 8D+2 0.01054 152 8D-2 -0.00506 153 16 Ag 1S -0.00366 154 2S -0.04927 155 3S -0.02752 156 4PX 0.02920 157 4PY -0.00023 158 4PZ 0.05488 159 5PX -0.08223 160 5PY 0.01763 161 5PZ -0.13601 162 6PX -0.06074 163 6PY 0.00835 164 6PZ -0.09527 165 7D 0 -0.01975 166 7D+1 -0.01116 167 7D-1 0.04523 168 7D+2 -0.01182 169 7D-2 0.02397 170 8D 0 -0.00656 171 8D+1 -0.00477 172 8D-1 0.01588 173 8D+2 -0.00396 174 8D-2 0.00655 175 17 Ag 1S -0.00842 176 2S -0.17245 177 3S -0.10926 178 4PX 0.01000 179 4PY -0.01975 180 4PZ 0.02655 181 5PX -0.02422 182 5PY 0.07084 183 5PZ -0.05292 184 6PX 0.02476 185 6PY -0.01668 186 6PZ -0.04730 187 7D 0 -0.02025 188 7D+1 -0.01720 189 7D-1 -0.03672 190 7D+2 -0.00217 191 7D-2 -0.02807 192 8D 0 -0.00486 193 8D+1 -0.00677 194 8D-1 -0.01263 195 8D+2 0.00265 196 8D-2 -0.00753 197 18 Ag 1S 0.00778 198 2S 0.13782 199 3S 0.19528 200 4PX -0.00609 201 4PY -0.03796 202 4PZ -0.00450 203 5PX 0.01901 204 5PY 0.10431 205 5PZ 0.01655 206 6PX 0.00339 207 6PY 0.07590 208 6PZ 0.02725 209 7D 0 -0.01931 210 7D+1 -0.00072 211 7D-1 0.00236 212 7D+2 -0.02427 213 7D-2 0.00555 214 8D 0 -0.00567 215 8D+1 -0.00073 216 8D-1 0.00224 217 8D+2 -0.00914 218 8D-2 0.00230 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03885 2 2S -0.07616 0.19533 3 3S -0.08701 0.14824 0.14163 4 4PX 0.00589 -0.01145 0.02165 0.28176 5 4PY 0.00146 -0.00320 0.00525 0.01266 0.25132 6 4PZ -0.00213 0.00210 -0.02633 0.01944 0.01023 7 5PX 0.01828 -0.03738 -0.01348 0.05547 -0.00842 8 5PY 0.00567 -0.01248 -0.00572 -0.00797 0.07769 9 5PZ -0.00090 -0.00877 -0.02117 -0.00691 -0.00580 10 2 C 1S 0.00957 -0.01916 -0.00185 -0.00195 -0.00557 11 2S -0.01887 0.03445 0.01282 0.00368 0.01111 12 3S -0.00644 0.01930 0.01032 0.02024 0.01370 13 4PX -0.00154 0.00329 0.01673 0.02588 -0.04358 14 4PY 0.00459 -0.00976 -0.00033 -0.04347 0.15090 15 4PZ 0.04834 -0.10204 -0.06012 0.00223 -0.03883 16 5PX -0.01056 0.01966 0.00497 -0.01527 -0.02122 17 5PY -0.00530 0.00841 0.00441 -0.02082 0.05220 18 5PZ -0.01893 0.02195 0.02322 0.01905 0.00066 19 3 C 1S -0.00179 0.00304 0.00973 0.00261 0.00168 20 2S 0.00319 -0.00698 -0.01715 -0.00597 -0.00423 21 3S 0.01018 -0.01558 -0.01972 -0.02152 -0.00741 22 4PX -0.00450 0.01346 -0.02315 0.01191 0.00445 23 4PY -0.00206 0.00575 -0.00339 0.00256 0.00607 24 4PZ -0.00715 0.01679 0.04121 0.00079 0.00289 25 5PX -0.01755 0.02546 0.01729 0.01769 0.01122 26 5PY -0.00470 0.00681 0.00425 0.00760 -0.00159 27 5PZ 0.00624 -0.00878 -0.00548 0.00303 0.00010 28 4 C 1S -0.00197 0.00351 0.01301 0.00442 0.00155 29 2S 0.00364 -0.00828 -0.01885 -0.01102 -0.00387 30 3S 0.01519 -0.02902 -0.03493 -0.04084 -0.01413 31 4PX -0.00441 0.01006 0.04404 -0.00270 0.03284 32 4PY -0.00163 0.00424 0.01129 0.03263 -0.09238 33 4PZ -0.00252 0.00994 -0.01945 0.01534 0.01329 34 5PX -0.00010 0.00191 -0.00998 -0.03281 0.00851 35 5PY 0.00075 -0.00027 -0.00395 0.00383 -0.04429 36 5PZ 0.00755 -0.00868 -0.00808 -0.00360 0.00126 37 5 C 1S -0.00168 0.00367 0.01101 0.00997 0.00284 38 2S 0.00363 -0.01050 -0.01919 -0.02418 -0.00751 39 3S 0.01101 -0.01821 -0.03670 -0.06066 -0.01431 40 4PX -0.01063 0.02633 0.06507 0.04277 0.02570 41 4PY -0.00349 0.00839 0.02312 0.02859 -0.03780 42 4PZ -0.00101 -0.00060 0.02345 0.00936 0.00822 43 5PX -0.00478 0.00328 0.01927 0.02640 0.01149 44 5PY -0.00140 0.00169 0.00809 0.02077 -0.02182 45 5PZ 0.00180 0.00337 0.01582 0.04072 0.01254 46 6 N 1S 0.00688 -0.01175 0.00145 -0.03130 -0.00761 47 2S -0.01201 0.02046 -0.00113 0.06988 0.01713 48 3S -0.00681 0.00651 -0.00850 0.04303 0.01096 49 4PX 0.03747 -0.08095 -0.11852 -0.13799 -0.07976 50 4PY 0.00862 -0.01864 -0.03129 -0.07806 0.13366 51 4PZ -0.02941 0.06449 0.05099 0.12332 0.01500 52 5PX -0.00128 0.00347 0.01918 0.02674 -0.01373 53 5PY -0.00172 0.00377 0.00802 -0.00838 0.05549 54 5PZ -0.01339 0.02821 0.02158 0.01819 -0.00447 55 7 H 1S -0.00375 0.00889 0.01562 -0.00018 0.00213 56 2S -0.00755 0.01472 0.02033 -0.00007 0.00403 57 8 H 1S -0.03406 0.07271 0.04653 -0.12537 -0.04630 58 2S -0.00107 0.00596 -0.00412 -0.08206 -0.03153 59 9 H 1S 0.00662 -0.01612 -0.01983 0.00915 0.00084 60 2S 0.00853 -0.01546 -0.02316 -0.00095 -0.00372 61 10 H 1S -0.00053 0.00216 0.00612 0.00028 0.00024 62 2S -0.00334 0.00547 0.01551 0.01843 0.00439 63 11 H 1S -0.00509 0.01250 0.01803 0.02207 0.00523 64 2S -0.00337 0.01513 0.01780 0.03810 0.00980 65 12 Ag 1S -0.00048 0.00089 -0.00014 -0.00071 -0.00011 66 2S 0.00452 -0.01184 -0.01494 -0.01328 -0.00289 67 3S -0.00376 0.00518 0.00592 0.00529 0.00460 68 4PX -0.00004 -0.00032 0.00052 0.00057 0.00041 69 4PY -0.00032 0.00070 0.00133 0.00168 -0.00340 70 4PZ -0.00213 0.00519 0.00160 0.00704 0.00186 71 5PX 0.00005 0.00183 0.00713 -0.00201 0.00146 72 5PY 0.00023 -0.00039 -0.00090 -0.00140 0.00238 73 5PZ 0.00069 -0.00362 -0.00329 -0.01596 -0.00406 74 6PX 0.00073 0.00360 0.00848 0.03023 -0.00118 75 6PY -0.00049 0.00088 0.00089 0.00090 0.00673 76 6PZ 0.00453 -0.00460 -0.00280 0.00039 -0.00822 77 7D 0 -0.00130 0.00382 0.00218 -0.00052 0.00492 78 7D+1 -0.00491 0.01331 0.04078 0.00468 0.00916 79 7D-1 -0.00163 0.00385 0.01555 0.01161 -0.02496 80 7D+2 0.00088 -0.00145 -0.00553 0.00212 0.00253 81 7D-2 0.00004 0.00040 -0.00174 0.00207 0.00359 82 8D 0 -0.00119 0.00255 0.00158 0.00092 0.00134 83 8D+1 -0.00108 0.00312 0.00834 -0.00259 0.00243 84 8D-1 -0.00047 0.00122 0.00367 0.00248 -0.00763 85 8D+2 0.00038 -0.00066 -0.00190 0.00013 0.00097 86 8D-2 0.00003 0.00013 -0.00070 0.00075 0.00039 87 13 Ag 1S 0.00005 -0.00034 -0.00150 0.00008 -0.00024 88 2S 0.00142 -0.00342 -0.02267 0.01156 -0.00129 89 3S 0.00332 -0.00278 -0.01219 0.01768 -0.00191 90 4PX 0.00024 -0.00064 -0.00182 -0.00095 -0.00066 91 4PY -0.00003 0.00005 0.00058 0.00024 -0.00033 92 4PZ -0.00008 0.00009 -0.00123 0.00004 -0.00030 93 5PX -0.00073 0.00248 0.00593 0.00305 0.00177 94 5PY 0.00005 -0.00015 -0.00042 -0.00039 0.00029 95 5PZ 0.00037 0.00001 0.00091 -0.00006 0.00032 96 6PX 0.00057 -0.00115 -0.00122 -0.00313 0.00007 97 6PY 0.00002 -0.00026 -0.00054 -0.00120 -0.00090 98 6PZ 0.00017 0.00104 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0.00230 -0.02551 0.01919 0.01032 7 5PX 0.01823 -0.03727 -0.01306 0.05529 -0.00840 8 5PY 0.00566 -0.01246 -0.00565 -0.00798 0.07769 9 5PZ -0.00092 -0.00868 -0.02053 -0.00675 -0.00568 10 2 C 1S 0.00958 -0.01918 -0.00194 -0.00192 -0.00558 11 2S -0.01889 0.03449 0.01301 0.00363 0.01113 12 3S -0.00653 0.01949 0.01080 0.01980 0.01376 13 4PX -0.00155 0.00334 0.01688 0.02582 -0.04352 14 4PY 0.00465 -0.00991 -0.00095 -0.04328 0.15076 15 4PZ 0.04837 -0.10211 -0.06044 0.00236 -0.03884 16 5PX -0.01060 0.01978 0.00541 -0.01537 -0.02111 17 5PY -0.00526 0.00831 0.00403 -0.02065 0.05210 18 5PZ -0.01891 0.02191 0.02321 0.01929 0.00072 19 3 C 1S -0.00180 0.00304 0.00977 0.00260 0.00168 20 2S 0.00320 -0.00700 -0.01724 -0.00596 -0.00424 21 3S 0.01020 -0.01562 -0.01979 -0.02150 -0.00742 22 4PX -0.00450 0.01345 -0.02311 0.01191 0.00442 23 4PY -0.00213 0.00590 -0.00277 0.00235 0.00623 24 4PZ -0.00715 0.01679 0.04125 0.00079 0.00288 25 5PX -0.01756 0.02549 0.01753 0.01775 0.01127 26 5PY -0.00477 0.00696 0.00487 0.00741 -0.00142 27 5PZ 0.00624 -0.00878 -0.00550 0.00295 0.00005 28 4 C 1S -0.00198 0.00352 0.01308 0.00440 0.00155 29 2S 0.00366 -0.00832 -0.01902 -0.01098 -0.00389 30 3S 0.01522 -0.02908 -0.03522 -0.04084 -0.01419 31 4PX -0.00441 0.01007 0.04410 -0.00269 0.03286 32 4PY -0.00169 0.00439 0.01185 0.03248 -0.09223 33 4PZ -0.00257 0.01006 -0.01897 0.01527 0.01339 34 5PX -0.00015 0.00204 -0.00937 -0.03288 0.00868 35 5PY 0.00072 -0.00018 -0.00357 0.00376 -0.04422 36 5PZ 0.00752 -0.00863 -0.00796 -0.00366 0.00130 37 5 C 1S -0.00167 0.00363 0.01085 0.01000 0.00281 38 2S 0.00359 -0.01041 -0.01881 -0.02426 -0.00744 39 3S 0.01084 -0.01780 -0.03510 -0.06101 -0.01400 40 4PX -0.01064 0.02634 0.06526 0.04265 0.02572 41 4PY -0.00346 0.00831 0.02283 0.02866 -0.03785 42 4PZ -0.00095 -0.00074 0.02289 0.00946 0.00812 43 5PX -0.00478 0.00328 0.01912 0.02634 0.01143 44 5PY -0.00134 0.00155 0.00747 0.02092 -0.02197 45 5PZ 0.00183 0.00328 0.01537 0.04077 0.01248 46 6 N 1S 0.00687 -0.01173 0.00152 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5PX 0.08802 0.04395 0.04406 -0.00011 35 5PY 0.22342 0.11165 0.11177 -0.00012 36 5PZ -0.02876 -0.01443 -0.01433 -0.00010 37 5 C 1S 1.99816 0.99908 0.99908 0.00000 38 2S 0.76465 0.38238 0.38227 0.00011 39 3S 0.49038 0.24529 0.24509 0.00020 40 4PX 0.89339 0.44671 0.44668 0.00003 41 4PY 0.73181 0.36599 0.36581 0.00018 42 4PZ 0.94757 0.47385 0.47372 0.00013 43 5PX 0.07839 0.03923 0.03915 0.00008 44 5PY 0.18341 0.09189 0.09152 0.00037 45 5PZ 0.03442 0.01682 0.01761 -0.00079 46 6 N 1S 1.99873 0.99937 0.99937 0.00000 47 2S 0.85545 0.42756 0.42788 -0.00032 48 3S 0.75966 0.37976 0.37991 -0.00015 49 4PX 0.95649 0.47820 0.47830 -0.00010 50 4PY 0.89178 0.44593 0.44585 0.00008 51 4PZ 1.12711 0.56293 0.56418 -0.00125 52 5PX -0.04000 -0.01954 -0.02046 0.00092 53 5PY 0.31716 0.15857 0.15859 -0.00002 54 5PZ 0.35273 0.17651 0.17622 0.00030 55 7 H 1S 0.51921 0.25960 0.25961 -0.00001 56 2S 0.23465 0.11731 0.11735 -0.00004 57 8 H 1S 0.52060 0.26031 0.26029 0.00001 58 2S 0.23575 0.11797 0.11778 0.00018 59 9 H 1S 0.51845 0.25921 0.25923 -0.00002 60 2S 0.24338 0.12168 0.12170 -0.00002 61 10 H 1S 0.51420 0.25709 0.25711 -0.00001 62 2S 0.22850 0.11426 0.11424 0.00003 63 11 H 1S 0.51737 0.25869 0.25868 0.00001 64 2S 0.21406 0.10702 0.10704 -0.00002 65 12 Ag 1S 1.98557 0.99278 0.99279 -0.00001 66 2S 0.56081 0.27495 0.28587 -0.01092 67 3S 0.04053 0.00768 0.03285 -0.02517 68 4PX 1.99822 0.99920 0.99903 0.00017 69 4PY 1.99795 0.99898 0.99897 0.00000 70 4PZ 1.99946 0.99973 0.99973 -0.00001 71 5PX 0.15523 0.10797 0.04726 0.06071 72 5PY 0.02728 0.01370 0.01358 0.00012 73 5PZ 0.16121 0.07886 0.08235 -0.00349 74 6PX 0.02358 0.00829 0.01529 -0.00700 75 6PY 0.00849 0.00462 0.00386 0.00076 76 6PZ -0.03545 -0.01903 -0.01642 -0.00261 77 7D 0 1.65237 0.82559 0.82678 -0.00119 78 7D+1 1.67595 0.84295 0.83300 0.00994 79 7D-1 1.68996 0.84503 0.84494 0.00009 80 7D+2 1.68910 0.84416 0.84494 -0.00078 81 7D-2 1.69421 0.84684 0.84737 -0.00054 82 8D 0 0.28791 0.14396 0.14395 0.00001 83 8D+1 0.29558 0.14640 0.14919 -0.00279 84 8D-1 0.29462 0.14718 0.14743 -0.00025 85 8D+2 0.29414 0.14724 0.14691 0.00033 86 8D-2 0.29815 0.14926 0.14890 0.00036 87 13 Ag 1S 1.98811 0.99404 0.99407 -0.00002 88 2S 0.76911 0.50245 0.26667 0.23578 89 3S 0.33282 0.25644 0.07638 0.18007 90 4PX 1.99778 0.99880 0.99898 -0.00018 91 4PY 1.99778 0.99883 0.99895 -0.00012 92 4PZ 1.99763 0.99876 0.99887 -0.00011 93 5PX 0.07258 0.04273 0.02985 0.01288 94 5PY 0.01219 0.00633 0.00586 0.00047 95 5PZ 0.01844 0.00988 0.00856 0.00131 96 6PX -0.00341 0.00118 -0.00460 0.00578 97 6PY -0.00114 -0.00063 -0.00051 -0.00011 98 6PZ 0.00067 0.00034 0.00033 0.00001 99 7D 0 1.68317 0.84025 0.84292 -0.00267 100 7D+1 1.66704 0.83190 0.83515 -0.00325 101 7D-1 1.69047 0.84351 0.84695 -0.00344 102 7D+2 1.68232 0.83966 0.84267 -0.00301 103 7D-2 1.68569 0.84109 0.84460 -0.00351 104 8D 0 0.30334 0.15336 0.14998 0.00337 105 8D+1 0.30272 0.15315 0.14957 0.00358 106 8D-1 0.30484 0.15414 0.15070 0.00344 107 8D+2 0.29933 0.15134 0.14799 0.00335 108 8D-2 0.30542 0.15448 0.15094 0.00355 109 14 Ag 1S 1.98668 0.99333 0.99335 -0.00002 110 2S 0.72197 0.39406 0.32791 0.06615 111 3S 0.09536 0.05758 0.03778 0.01980 112 4PX 1.99808 0.99912 0.99897 0.00015 113 4PY 1.99790 0.99893 0.99897 -0.00004 114 4PZ 1.99765 0.99882 0.99883 -0.00001 115 5PX 0.16251 0.11877 0.04374 0.07503 116 5PY 0.02236 0.01129 0.01107 0.00022 117 5PZ 0.04127 0.02166 0.01961 0.00205 118 6PX -0.01831 -0.01484 -0.00346 -0.01138 119 6PY 0.00249 0.00167 0.00082 0.00084 120 6PZ -0.00474 -0.00242 -0.00232 -0.00010 121 7D 0 1.67115 0.83542 0.83574 -0.00032 122 7D+1 1.66882 0.83495 0.83386 0.00109 123 7D-1 1.68982 0.84434 0.84548 -0.00113 124 7D+2 1.68356 0.84113 0.84243 -0.00130 125 7D-2 1.68964 0.84386 0.84578 -0.00192 126 8D 0 0.29951 0.15032 0.14919 0.00113 127 8D+1 0.29790 0.14934 0.14856 0.00078 128 8D-1 0.30078 0.15091 0.14987 0.00105 129 8D+2 0.29644 0.14902 0.14742 0.00160 130 8D-2 0.30016 0.15097 0.14920 0.00177 131 15 Ag 1S 1.98651 0.99325 0.99326 -0.00002 132 2S 0.74228 0.39202 0.35026 0.04176 133 3S 0.04451 0.01443 0.03008 -0.01566 134 4PX 1.99817 0.99912 0.99905 0.00007 135 4PY 1.99792 0.99897 0.99896 0.00001 136 4PZ 1.99810 0.99909 0.99902 0.00007 137 5PX 0.12448 0.07351 0.05098 0.02253 138 5PY 0.07423 0.04790 0.02633 0.02156 139 5PZ 0.11527 0.07535 0.03992 0.03543 140 6PX 0.04159 0.01615 0.02544 -0.00929 141 6PY -0.02257 -0.01543 -0.00714 -0.00829 142 6PZ -0.00366 -0.00177 -0.00189 0.00012 143 7D 0 1.67946 0.83873 0.84073 -0.00199 144 7D+1 1.66764 0.83293 0.83471 -0.00177 145 7D-1 1.68020 0.83952 0.84068 -0.00116 146 7D+2 1.68060 0.83965 0.84095 -0.00130 147 7D-2 1.68210 0.84032 0.84178 -0.00146 148 8D 0 0.30166 0.15153 0.15013 0.00140 149 8D+1 0.29905 0.15002 0.14903 0.00100 150 8D-1 0.29759 0.14947 0.14812 0.00135 151 8D+2 0.29670 0.14898 0.14772 0.00126 152 8D-2 0.29978 0.15059 0.14919 0.00140 153 16 Ag 1S 1.98760 0.99379 0.99381 -0.00002 154 2S 0.76887 0.45799 0.31088 0.14710 155 3S 0.32155 0.20630 0.11525 0.09106 156 4PX 1.99773 0.99882 0.99891 -0.00009 157 4PY 1.99765 0.99878 0.99887 -0.00009 158 4PZ 1.99768 0.99880 0.99888 -0.00009 159 5PX 0.02833 0.01537 0.01295 0.00242 160 5PY 0.05173 0.02715 0.02457 0.00258 161 5PZ 0.03213 0.01789 0.01424 0.00365 162 6PX 0.00441 0.00218 0.00223 -0.00005 163 6PY 0.00213 0.00373 -0.00161 0.00534 164 6PZ 0.00035 -0.00051 0.00087 -0.00138 165 7D 0 1.68601 0.84191 0.84410 -0.00219 166 7D+1 1.68862 0.84326 0.84536 -0.00211 167 7D-1 1.67478 0.83640 0.83837 -0.00197 168 7D+2 1.67871 0.83825 0.84046 -0.00221 169 7D-2 1.68046 0.83922 0.84124 -0.00201 170 8D 0 0.30366 0.15294 0.15072 0.00221 171 8D+1 0.30218 0.15220 0.14998 0.00222 172 8D-1 0.30226 0.15225 0.15001 0.00224 173 8D+2 0.30156 0.15185 0.14971 0.00214 174 8D-2 0.30338 0.15280 0.15059 0.00221 175 17 Ag 1S 1.98626 0.99313 0.99313 0.00000 176 2S 0.75360 0.37678 0.37682 -0.00003 177 3S 0.17481 0.08163 0.09319 -0.01156 178 4PX 1.99798 0.99899 0.99900 -0.00001 179 4PY 1.99816 0.99912 0.99903 0.00009 180 4PZ 1.99799 0.99898 0.99900 -0.00002 181 5PX 0.05309 0.02607 0.02702 -0.00094 182 5PY 0.18132 0.10564 0.07568 0.02996 183 5PZ 0.06886 0.03302 0.03584 -0.00282 184 6PX 0.00346 0.00221 0.00126 0.00095 185 6PY 0.03044 0.01408 0.01636 -0.00228 186 6PZ 0.01251 0.00522 0.00729 -0.00208 187 7D 0 1.67965 0.84006 0.83958 0.00048 188 7D+1 1.68333 0.84188 0.84145 0.00042 189 7D-1 1.67747 0.83844 0.83903 -0.00059 190 7D+2 1.66747 0.83416 0.83330 0.00086 191 7D-2 1.68068 0.84004 0.84064 -0.00060 192 8D 0 0.30018 0.15005 0.15013 -0.00008 193 8D+1 0.29827 0.14910 0.14917 -0.00007 194 8D-1 0.30080 0.15055 0.15025 0.00030 195 8D+2 0.30218 0.15106 0.15112 -0.00006 196 8D-2 0.30297 0.15165 0.15132 0.00032 197 18 Ag 1S 1.98785 0.99392 0.99393 0.00000 198 2S 0.82585 0.42383 0.40202 0.02181 199 3S 0.35373 0.18462 0.16911 0.01551 200 4PX 1.99767 0.99883 0.99884 -0.00001 201 4PY 1.99740 0.99869 0.99871 -0.00002 202 4PZ 1.99765 0.99882 0.99883 -0.00001 203 5PX 0.01151 0.00590 0.00561 0.00029 204 5PY 0.02412 0.01192 0.01219 -0.00027 205 5PZ 0.01065 0.00537 0.00528 0.00009 206 6PX 0.00280 0.00142 0.00138 0.00004 207 6PY 0.00101 0.00149 -0.00047 0.00196 208 6PZ 0.00057 0.00008 0.00049 -0.00041 209 7D 0 1.68472 0.84220 0.84253 -0.00033 210 7D+1 1.68825 0.84396 0.84429 -0.00032 211 7D-1 1.67678 0.83824 0.83854 -0.00030 212 7D+2 1.67538 0.83750 0.83788 -0.00039 213 7D-2 1.67968 0.83968 0.84000 -0.00032 214 8D 0 0.30821 0.15427 0.15395 0.00032 215 8D+1 0.30841 0.15437 0.15404 0.00033 216 8D-1 0.30722 0.15378 0.15345 0.00033 217 8D+2 0.30699 0.15366 0.15334 0.00032 218 8D-2 0.30819 0.15427 0.15393 0.00034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246773 0.465650 -0.070824 -0.021172 -0.180998 0.441905 2 C 0.465650 5.065276 0.518280 -0.050321 -0.025792 -0.047538 3 C -0.070824 0.518280 5.023984 0.510247 -0.066453 -0.034295 4 C -0.021172 -0.050321 0.510247 5.053832 0.454666 -0.041788 5 C -0.180998 -0.025792 -0.066453 0.454666 5.278924 0.394775 6 N 0.441905 -0.047538 -0.034295 -0.041788 0.394775 6.450442 7 H 0.003833 -0.026596 0.325801 -0.023631 0.004425 -0.000162 8 H 0.327758 -0.041464 0.004607 -0.000663 0.004992 -0.023490 9 H -0.018382 0.316837 -0.017642 0.003274 0.000773 0.003494 10 H 0.000679 0.003726 -0.024590 0.319476 -0.017640 0.003330 11 H 0.003811 -0.000609 0.005138 -0.034957 0.318607 -0.026491 12 Ag -0.007795 -0.000175 -0.004055 0.001638 -0.018013 0.101470 13 Ag 0.000131 0.000617 -0.000239 0.000353 -0.002860 0.003438 14 Ag -0.001553 -0.000090 -0.000019 -0.000269 0.004356 -0.004690 15 Ag -0.000685 -0.000245 0.000531 -0.002166 0.000211 -0.001084 16 Ag -0.000306 0.000303 0.000120 0.001223 -0.001559 0.000368 17 Ag -0.000364 -0.000209 -0.001101 0.003609 -0.018381 -0.000911 18 Ag -0.000113 0.000116 0.001096 0.000118 -0.007853 0.000352 7 8 9 10 11 12 1 C 0.003833 0.327758 -0.018382 0.000679 0.003811 -0.007795 2 C -0.026596 -0.041464 0.316837 0.003726 -0.000609 -0.000175 3 C 0.325801 0.004607 -0.017642 -0.024590 0.005138 -0.004055 4 C -0.023631 -0.000663 0.003274 0.319476 -0.034957 0.001638 5 C 0.004425 0.004992 0.000773 -0.017640 0.318607 -0.018013 6 N -0.000162 -0.023490 0.003494 0.003330 -0.026491 0.101470 7 H 0.472825 -0.000066 -0.001501 -0.001711 -0.000061 0.000729 8 H -0.000066 0.477773 0.001079 0.000002 -0.000099 0.009404 9 H -0.001501 0.001079 0.472483 -0.000082 0.000002 0.001533 10 H -0.001711 0.000002 -0.000082 0.451682 0.000284 -0.000606 11 H -0.000061 -0.000099 0.000002 0.000284 0.435195 0.001784 12 Ag 0.000729 0.009404 0.001533 -0.000606 0.001784 18.443623 13 Ag 0.000021 -0.004403 -0.000086 -0.000019 0.000400 0.087835 14 Ag -0.000003 0.000294 0.000031 0.000100 -0.000350 0.091252 15 Ag -0.000193 0.000707 0.000100 0.001156 0.001696 0.047767 16 Ag 0.000029 -0.000054 -0.000032 0.000329 -0.001538 0.024437 17 Ag 0.000182 -0.000035 -0.000051 0.006264 0.023780 0.010824 18 Ag -0.000060 0.000010 -0.000009 0.000322 0.004831 0.003222 13 14 15 16 17 18 1 C 0.000131 -0.001553 -0.000685 -0.000306 -0.000364 -0.000113 2 C 0.000617 -0.000090 -0.000245 0.000303 -0.000209 0.000116 3 C -0.000239 -0.000019 0.000531 0.000120 -0.001101 0.001096 4 C 0.000353 -0.000269 -0.002166 0.001223 0.003609 0.000118 5 C -0.002860 0.004356 0.000211 -0.001559 -0.018381 -0.007853 6 N 0.003438 -0.004690 -0.001084 0.000368 -0.000911 0.000352 7 H 0.000021 -0.000003 -0.000193 0.000029 0.000182 -0.000060 8 H -0.004403 0.000294 0.000707 -0.000054 -0.000035 0.000010 9 H -0.000086 0.000031 0.000100 -0.000032 -0.000051 -0.000009 10 H -0.000019 0.000100 0.001156 0.000329 0.006264 0.000322 11 H 0.000400 -0.000350 0.001696 -0.001538 0.023780 0.004831 12 Ag 0.087835 0.091252 0.047767 0.024437 0.010824 0.003222 13 Ag 18.925946 0.077544 0.019767 -0.001108 -0.000539 0.000124 14 Ag 0.077544 18.640639 0.098110 -0.005185 0.002281 -0.001446 15 Ag 0.019767 0.098110 18.680127 0.089270 0.034622 0.011954 16 Ag -0.001108 -0.005185 0.089270 18.886872 0.117170 0.001444 17 Ag -0.000539 0.002281 0.034622 0.117170 18.721220 0.253110 18 Ag 0.000124 -0.001446 0.011954 0.001444 0.253110 18.887443 Mulliken atomic charges: 1 1 C -0.188347 2 C -0.177767 3 C -0.170587 4 C -0.173470 5 C -0.122179 6 N -0.219127 7 H 0.246139 8 H 0.243649 9 H 0.238179 10 H 0.257298 11 H 0.268576 12 Ag 0.205126 13 Ag -0.106925 14 Ag 0.098996 15 Ag 0.018355 16 Ag -0.111782 17 Ag -0.151472 18 Ag -0.154662 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055301 2 C 0.060412 3 C 0.075553 4 C 0.083828 5 C 0.146397 6 N -0.219127 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.205126 13 Ag -0.106925 14 Ag 0.098996 15 Ag 0.018355 16 Ag -0.111782 17 Ag -0.151472 18 Ag -0.154662 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004006 -0.000148 0.000067 0.000076 -0.000406 -0.000374 2 C -0.000148 0.000644 -0.000377 -0.000252 0.000162 -0.000034 3 C 0.000067 -0.000377 0.001094 0.000228 0.000034 -0.000003 4 C 0.000076 -0.000252 0.000228 0.000276 -0.000652 0.000266 5 C -0.000406 0.000162 0.000034 -0.000652 0.003246 -0.001177 6 N -0.000374 -0.000034 -0.000003 0.000266 -0.001177 -0.003273 7 H -0.000005 -0.000014 0.000002 0.000010 -0.000002 -0.000001 8 H -0.000644 -0.000014 -0.000019 -0.000026 0.000073 0.000145 9 H -0.000048 0.000039 0.000002 -0.000005 0.000000 -0.000001 10 H -0.000007 -0.000010 -0.000077 0.000064 -0.000058 0.000008 11 H 0.000012 -0.000002 -0.000013 -0.000032 -0.000130 0.000086 12 Ag -0.001366 0.000124 -0.000043 0.000034 -0.001750 0.004233 13 Ag -0.001384 0.000041 -0.000003 -0.000078 0.000554 -0.000585 14 Ag 0.000236 -0.000008 -0.000002 0.000028 -0.000295 0.000300 15 Ag -0.000237 0.000048 0.000011 -0.000124 0.000373 -0.000060 16 Ag 0.000018 0.000019 -0.000022 0.000033 0.000407 -0.000217 17 Ag 0.000041 -0.000015 -0.000088 0.000023 0.000265 0.000098 18 Ag -0.000006 0.000000 -0.000024 -0.000074 -0.000335 0.000039 7 8 9 10 11 12 1 C -0.000005 -0.000644 -0.000048 -0.000007 0.000012 -0.001366 2 C -0.000014 -0.000014 0.000039 -0.000010 -0.000002 0.000124 3 C 0.000002 -0.000019 0.000002 -0.000077 -0.000013 -0.000043 4 C 0.000010 -0.000026 -0.000005 0.000064 -0.000032 0.000034 5 C -0.000002 0.000073 0.000000 -0.000058 -0.000130 -0.001750 6 N -0.000001 0.000145 -0.000001 0.000008 0.000086 0.004233 7 H -0.000040 0.000000 0.000000 0.000002 0.000000 -0.000007 8 H 0.000000 -0.000005 0.000000 0.000000 0.000000 0.000164 9 H 0.000000 0.000000 -0.000035 0.000000 0.000000 -0.000002 10 H 0.000002 0.000000 0.000000 0.000066 0.000005 0.000010 11 H 0.000000 0.000000 0.000000 0.000005 -0.000064 0.000075 12 Ag -0.000007 0.000164 -0.000002 0.000010 0.000075 0.007985 13 Ag 0.000000 0.000534 0.000008 0.000001 -0.000013 -0.003391 14 Ag 0.000000 -0.000068 -0.000001 0.000003 0.000016 0.007057 15 Ag 0.000003 0.000059 0.000005 -0.000002 -0.000051 0.011479 16 Ag -0.000001 0.000004 -0.000001 -0.000056 0.000044 -0.006947 17 Ag 0.000001 -0.000006 -0.000001 -0.000025 -0.000144 -0.000649 18 Ag 0.000001 0.000000 0.000000 0.000090 0.000199 0.000721 13 14 15 16 17 18 1 C -0.001384 0.000236 -0.000237 0.000018 0.000041 -0.000006 2 C 0.000041 -0.000008 0.000048 0.000019 -0.000015 0.000000 3 C -0.000003 -0.000002 0.000011 -0.000022 -0.000088 -0.000024 4 C -0.000078 0.000028 -0.000124 0.000033 0.000023 -0.000074 5 C 0.000554 -0.000295 0.000373 0.000407 0.000265 -0.000335 6 N -0.000585 0.000300 -0.000060 -0.000217 0.000098 0.000039 7 H 0.000000 0.000000 0.000003 -0.000001 0.000001 0.000001 8 H 0.000534 -0.000068 0.000059 0.000004 -0.000006 0.000000 9 H 0.000008 -0.000001 0.000005 -0.000001 -0.000001 0.000000 10 H 0.000001 0.000003 -0.000002 -0.000056 -0.000025 0.000090 11 H -0.000013 0.000016 -0.000051 0.000044 -0.000144 0.000199 12 Ag -0.003391 0.007057 0.011479 -0.006947 -0.000649 0.000721 13 Ag 0.500662 -0.051650 -0.007648 0.000519 -0.000382 -0.000031 14 Ag -0.051650 0.140155 0.065057 -0.006719 0.000941 0.000377 15 Ag -0.007648 0.065057 0.038741 -0.016366 -0.005219 0.000960 16 Ag 0.000519 -0.006719 -0.016366 0.265268 0.017424 -0.002422 17 Ag -0.000382 0.000941 -0.005219 0.017424 -0.001859 0.001857 18 Ag -0.000031 0.000377 0.000960 -0.002422 0.001857 0.037598 Mulliken atomic spin densities: 1 1 C -0.000167 2 C 0.000203 3 C 0.000766 4 C -0.000204 5 C 0.000310 6 N -0.000550 7 H -0.000051 8 H 0.000197 9 H -0.000039 10 H 0.000014 11 H -0.000012 12 Ag 0.017728 13 Ag 0.437153 14 Ag 0.155426 15 Ag 0.087028 16 Ag 0.250986 17 Ag 0.012262 18 Ag 0.038950 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 20926.8454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5854 Y= -1.5588 Z= 2.8064 Tot= 6.4423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -221.2825 YY= -179.8668 ZZ= -165.7730 XY= -12.0535 XZ= 10.9586 YZ= 2.6716 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3084 YY= 9.1073 ZZ= 23.2011 XY= -12.0535 XZ= 10.9586 YZ= 2.6716 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2423.9372 YYY= -202.2738 ZZZ= 1291.0054 XYY= -701.3210 XXY= -161.2198 XXZ= 522.1672 XZZ= -670.1697 YZZ= -47.9778 YYZ= 459.5497 XYZ= 18.4579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-25186.5850 YYYY= -2016.1073 ZZZZ=-11502.8235 XXXY= -1744.5772 XXXZ= 5073.7979 YYYX= -1072.9410 YYYZ= 89.6862 ZZZX= 4367.1202 ZZZY= -22.6734 XXYY= -4141.9228 XXZZ= -5815.3897 YYZZ= -2419.9006 XXYZ= 161.9781 YYXZ= 1556.0914 ZZXY= -297.5905 N-N= 1.785776595145D+03 E-N=-6.340549920925D+03 KE= 6.245804951629D+02 Orbital energies and kinetic energies (alpha): 1 2 83 O -0.27993 3.47973 84 O -0.27519 3.44778 85 O -0.25364 0.95745 86 O -0.22258 0.61967 87 O -0.16989 0.51652 88 O -0.15792 0.48145 89 V -0.08602 0.62524 90 V -0.07768 1.28031 91 V -0.07335 0.64459 92 V -0.05927 0.54985 93 V -0.05444 1.34583 Orbital energies and kinetic energies (beta): 1 2 83 O -0.27971 3.48111 84 O -0.27477 3.45919 85 O -0.24728 0.86396 86 O -0.21637 0.61853 87 O -0.16414 0.48060 88 V -0.12105 0.50199 89 V -0.08226 0.63292 90 V -0.07709 1.38601 91 V -0.06852 0.54492 92 V -0.05463 1.12020 93 V -0.05381 0.72208 Total kinetic energy from orbitals= 6.245804951629D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00132 1.48081 0.52839 0.49395 2 C(13) 0.00013 0.15060 0.05374 0.05024 3 C(13) 0.00008 0.09103 0.03248 0.03036 4 C(13) 0.00005 0.05158 0.01841 0.01721 5 C(13) 0.00086 0.96982 0.34606 0.32350 6 N(14) -0.00336 -1.08713 -0.38792 -0.36263 7 H(1) -0.00001 -0.05168 -0.01844 -0.01724 8 H(1) 0.00002 0.10711 0.03822 0.03573 9 H(1) -0.00001 -0.06184 -0.02207 -0.02063 10 H(1) -0.00001 -0.05905 -0.02107 -0.01970 11 H(1) 0.00002 0.06782 0.02420 0.02262 12 Ag(107 0.00000 0.00031 0.00011 0.00010 13 Ag(107 0.00004 -0.00772 -0.00276 -0.00258 14 Ag(107 0.00001 -0.00167 -0.00059 -0.00056 15 Ag(107 0.00001 -0.00105 -0.00038 -0.00035 16 Ag(107 0.00003 -0.00474 -0.00169 -0.00158 17 Ag(107 0.00000 0.00007 0.00002 0.00002 18 Ag(107 0.00000 -0.00048 -0.00017 -0.00016 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000331 -0.000972 0.001302 2 Atom -0.000267 -0.000189 0.000456 3 Atom -0.000542 0.000477 0.000066 4 Atom -0.000394 -0.000318 0.000713 5 Atom -0.000590 -0.000533 0.001123 6 Atom 0.001809 0.001213 -0.003022 7 Atom -0.000190 -0.000249 0.000439 8 Atom -0.000398 -0.001149 0.001547 9 Atom -0.000105 -0.000364 0.000470 10 Atom -0.000270 -0.000229 0.000500 11 Atom -0.000516 -0.000542 0.001058 12 Atom 0.012022 -0.012878 0.000856 13 Atom -0.015583 0.001868 0.013715 14 Atom 0.000509 -0.009465 0.008956 15 Atom 0.002985 -0.008314 0.005329 16 Atom -0.002889 0.005664 -0.002775 17 Atom -0.004238 0.009117 -0.004878 18 Atom 0.000051 -0.001134 0.001083 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000511 0.000698 -0.000258 2 Atom -0.000220 -0.000289 0.000377 3 Atom -0.000235 -0.000114 0.000048 4 Atom -0.000110 -0.000177 0.000760 5 Atom -0.000691 -0.000355 0.000793 6 Atom 0.000019 -0.000197 -0.000065 7 Atom -0.000055 -0.000118 0.000115 8 Atom 0.000142 -0.000185 -0.000148 9 Atom -0.000037 -0.000241 0.000003 10 Atom -0.000072 -0.000088 0.000319 11 Atom -0.000200 0.000320 0.000257 12 Atom 0.000942 -0.002242 -0.001099 13 Atom -0.000480 -0.000619 -0.001545 14 Atom -0.003470 0.020640 -0.002829 15 Atom -0.003712 0.006407 -0.001735 16 Atom 0.005858 -0.002557 0.007325 17 Atom -0.000214 0.000010 -0.000183 18 Atom 0.001707 0.001654 0.002326 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.169 -0.060 -0.056 0.5115 0.8577 -0.0530 1 C(13) Bbb -0.0004 -0.050 -0.018 -0.017 0.7762 -0.4876 -0.3996 Bcc 0.0016 0.219 0.078 0.073 0.3685 -0.1632 0.9152 Baa -0.0005 -0.061 -0.022 -0.020 0.7286 0.6830 -0.0518 2 C(13) Bbb -0.0003 -0.040 -0.014 -0.013 0.6004 -0.6004 0.5282 Bcc 0.0008 0.101 0.036 0.034 -0.3297 0.4160 0.8475 Baa -0.0006 -0.082 -0.029 -0.027 0.9678 0.2028 0.1491 3 C(13) Bbb 0.0001 0.009 0.003 0.003 -0.1129 -0.1797 0.9772 Bcc 0.0005 0.072 0.026 0.024 -0.2250 0.9626 0.1510 Baa -0.0007 -0.097 -0.035 -0.032 0.0448 0.8850 -0.4635 4 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 0.9900 0.0229 0.1395 Bcc 0.0011 0.153 0.055 0.051 -0.1341 0.4651 0.8751 Baa -0.0013 -0.174 -0.062 -0.058 0.6524 0.7433 -0.1480 5 C(13) Bbb -0.0003 -0.041 -0.015 -0.014 0.7082 -0.5285 0.4682 Bcc 0.0016 0.216 0.077 0.072 -0.2698 0.4103 0.8712 Baa -0.0030 -0.117 -0.042 -0.039 0.0407 0.0152 0.9991 6 N(14) Bbb 0.0012 0.047 0.017 0.016 -0.0358 0.9993 -0.0138 Bcc 0.0018 0.070 0.025 0.023 0.9985 0.0352 -0.0412 Baa -0.0003 -0.152 -0.054 -0.051 0.4314 0.8993 -0.0721 7 H(1) Bbb -0.0002 -0.105 -0.037 -0.035 0.8832 -0.4047 0.2368 Bcc 0.0005 0.256 0.092 0.086 -0.1838 0.1659 0.9689 Baa -0.0012 -0.629 -0.225 -0.210 -0.1686 0.9848 0.0421 8 H(1) Bbb -0.0004 -0.211 -0.075 -0.070 0.9808 0.1633 0.1062 Bcc 0.0016 0.840 0.300 0.280 -0.0977 -0.0592 0.9935 Baa -0.0004 -0.198 -0.071 -0.066 0.1834 0.9818 0.0496 9 H(1) Bbb -0.0002 -0.099 -0.035 -0.033 0.9215 -0.1893 0.3390 Bcc 0.0006 0.297 0.106 0.099 -0.3422 0.0165 0.9395 Baa -0.0004 -0.195 -0.070 -0.065 0.4003 0.8722 -0.2811 10 H(1) Bbb -0.0003 -0.143 -0.051 -0.048 0.9087 -0.3382 0.2448 Bcc 0.0006 0.338 0.120 0.113 -0.1185 0.3534 0.9279 Baa -0.0008 -0.437 -0.156 -0.146 0.6860 0.6959 -0.2124 11 H(1) Bbb -0.0003 -0.176 -0.063 -0.059 0.7069 -0.7066 -0.0318 Bcc 0.0011 0.613 0.219 0.204 0.1722 0.1283 0.9767 Baa -0.0130 0.282 0.101 0.094 -0.0309 0.9968 0.0741 12 Ag(107 Bbb 0.0005 -0.010 -0.004 -0.003 0.1956 -0.0667 0.9784 Bcc 0.0125 -0.271 -0.097 -0.091 0.9802 0.0447 -0.1929 Baa -0.0156 0.339 0.121 0.113 0.9993 0.0295 0.0226 13 Ag(107 Bbb 0.0017 -0.037 -0.013 -0.012 -0.0321 0.9916 0.1257 Bcc 0.0139 -0.302 -0.108 -0.101 -0.0187 -0.1263 0.9918 Baa -0.0165 0.357 0.127 0.119 0.7764 0.1363 -0.6153 14 Ag(107 Bbb -0.0099 0.214 0.076 0.071 -0.0297 0.9832 0.1803 Bcc 0.0263 -0.571 -0.204 -0.191 0.6296 -0.1217 0.7674 Baa -0.0094 0.205 0.073 0.068 0.2936 0.9558 -0.0151 15 Ag(107 Bbb -0.0019 0.042 0.015 0.014 0.7036 -0.2268 -0.6734 Bcc 0.0114 -0.247 -0.088 -0.082 0.6470 -0.1871 0.7391 Baa -0.0107 0.233 0.083 0.078 0.5816 -0.4962 0.6446 16 Ag(107 Bbb -0.0003 0.007 0.003 0.002 0.7600 0.0491 -0.6480 Bcc 0.0111 -0.240 -0.086 -0.080 0.2899 0.8668 0.4057 Baa -0.0049 0.106 0.038 0.035 -0.0114 0.0129 0.9999 17 Ag(107 Bbb -0.0042 0.092 0.033 0.031 0.9998 0.0162 0.0111 Bcc 0.0091 -0.198 -0.071 -0.066 -0.0160 0.9998 -0.0131 Baa -0.0028 0.060 0.021 0.020 -0.2913 0.8693 -0.3993 18 Ag(107 Bbb -0.0012 0.025 0.009 0.008 0.8063 -0.0015 -0.5915 Bcc 0.0039 -0.085 -0.031 -0.029 0.5148 0.4942 0.7005 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 15 19:50:20 2008, MaxMem= 1009254400 cpu: 6.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4504 LenP2D= 18779. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 19:50:39 2008, MaxMem= 1009254400 cpu: 35.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 19:50:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 19:52:07 2008, MaxMem= 1009254400 cpu: 259.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.19747916D+00-6.13264643D-01 1.10413892D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071709 0.000331794 0.000789998 2 6 0.003212016 0.001313129 0.001724968 3 6 -0.004581893 -0.001757983 -0.001949525 4 6 -0.000347647 -0.000126572 -0.001023284 5 6 -0.002723297 -0.000351778 -0.000749469 6 7 0.002809962 0.000866657 0.002105281 7 1 -0.000923535 -0.000509701 -0.001370467 8 1 0.002412408 0.000720032 0.001684793 9 1 0.000884796 0.000182674 -0.000066381 10 1 -0.001950501 -0.000411137 -0.001111251 11 1 -0.000567879 -0.000109233 0.000072752 12 47 0.000048511 0.001078553 -0.000395256 13 47 0.000575732 0.000140773 0.000595376 14 47 -0.001136155 -0.000499657 0.000141429 15 47 -0.000105910 -0.000220924 -0.000238825 16 47 0.000738191 -0.000268081 0.000406128 17 47 0.002075603 0.000502847 -0.000834622 18 47 -0.000492110 -0.000881391 0.000218355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004581893 RMS 0.001328837 Leave Link 716 at Tue Jul 15 19:52:18 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007649553 RMS 0.001669942 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00307 0.00527 0.00702 0.01361 Eigenvalues --- 0.01918 0.01951 0.01954 0.02011 0.02036 Eigenvalues --- 0.02070 0.02089 0.02138 0.02462 0.03919 Eigenvalues --- 0.05685 0.06135 0.06866 0.07183 0.07573 Eigenvalues --- 0.08554 0.09216 0.09474 0.10362 0.11414 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16088 0.22000 0.22000 0.23496 0.23935 Eigenvalues --- 0.25000 0.25000 0.34868 0.34975 0.34987 Eigenvalues --- 0.35196 0.35326 0.40528 0.41487 0.44134 Eigenvalues --- 0.44685 0.49937 0.514141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.05332078D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.11615456 RMS(Int)= 0.00426988 Iteration 2 RMS(Cart)= 0.00634603 RMS(Int)= 0.00245312 Iteration 3 RMS(Cart)= 0.00006430 RMS(Int)= 0.00245302 Iteration 4 RMS(Cart)= 0.00000546 RMS(Int)= 0.00245302 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00245302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65663 -0.00263 0.00000 -0.00400 -0.00400 2.65263 R2 2.57613 -0.00056 0.00000 -0.00076 -0.00076 2.57538 R3 2.05890 -0.00302 0.00000 -0.00570 -0.00570 2.05320 R4 2.67762 -0.00765 0.00000 -0.01181 -0.01181 2.66581 R5 2.05357 -0.00081 0.00000 -0.00151 -0.00151 2.05206 R6 2.65733 0.00009 0.00000 0.00019 0.00019 2.65752 R7 2.05715 -0.00144 0.00000 -0.00272 -0.00272 2.05443 R8 2.65622 -0.00138 0.00000 -0.00193 -0.00193 2.65429 R9 2.05695 -0.00226 0.00000 -0.00425 -0.00425 2.05270 R10 2.58276 -0.00542 0.00000 -0.00689 -0.00688 2.57588 R11 2.05149 -0.00051 0.00000 -0.00096 -0.00096 2.05053 R12 4.29026 0.00015 0.00000 0.00105 0.00105 4.29132 R13 5.31148 -0.00058 0.00000 -0.00551 -0.00532 5.30617 R14 5.17270 -0.00088 0.00000 -0.00903 -0.00946 5.16324 R15 5.63049 0.00339 0.00000 0.03007 0.03030 5.66079 R16 5.33444 -0.00076 0.00000 -0.00397 -0.00388 5.33056 R17 5.26373 -0.00027 0.00000 0.00624 0.00613 5.26986 R18 5.14724 0.00094 0.00000 0.00166 -0.00104 5.14620 R19 5.47936 0.00083 0.00000 0.00986 0.01125 5.49061 R20 5.30844 -0.00072 0.00000 -0.00067 0.00052 5.30896 R21 5.03148 -0.00083 0.00000 -0.00581 -0.00581 5.02567 A1 2.12736 0.00203 0.00000 0.00570 0.00570 2.13306 A2 2.11955 -0.00123 0.00000 -0.00370 -0.00370 2.11585 A3 2.03626 -0.00081 0.00000 -0.00197 -0.00198 2.03428 A4 2.07973 -0.00107 0.00000 -0.00356 -0.00357 2.07616 A5 2.08565 0.00094 0.00000 0.00346 0.00346 2.08911 A6 2.11780 0.00012 0.00000 0.00010 0.00011 2.11791 A7 2.07415 0.00000 0.00000 -0.00004 -0.00004 2.07410 A8 2.10877 -0.00098 0.00000 -0.00399 -0.00399 2.10478 A9 2.10027 0.00098 0.00000 0.00402 0.00402 2.10429 A10 2.07240 0.00124 0.00000 0.00402 0.00401 2.07641 A11 2.13056 -0.00044 0.00000 -0.00126 -0.00126 2.12930 A12 2.08022 -0.00080 0.00000 -0.00275 -0.00275 2.07747 A13 2.13824 -0.00158 0.00000 -0.00441 -0.00441 2.13384 A14 2.10028 0.00106 0.00000 0.00333 0.00332 2.10360 A15 2.04466 0.00051 0.00000 0.00108 0.00108 2.04574 A16 2.07449 -0.00063 0.00000 -0.00170 -0.00172 2.07277 A17 2.15127 -0.00277 0.00000 -0.00727 -0.00730 2.14397 A18 2.05742 0.00340 0.00000 0.00893 0.00890 2.06632 A19 2.38169 -0.00397 0.00000 -0.01259 -0.01189 2.36980 A20 2.77219 0.00423 0.00000 0.00578 0.00478 2.77698 A21 1.83805 0.00429 0.00000 0.02115 0.02114 1.85919 A22 2.06248 -0.00026 0.00000 -0.00758 -0.00851 2.05398 A23 2.17685 0.00107 0.00000 -0.00078 -0.00172 2.17513 A24 1.96147 0.00018 0.00000 0.00718 0.01062 1.97209 A25 1.90921 0.00207 0.00000 0.01154 0.01087 1.92008 A26 2.59457 -0.00115 0.00000 -0.00087 0.00118 2.59576 A27 2.60057 0.00185 0.00000 0.00496 0.00337 2.60394 A28 2.29028 0.00047 0.00000 -0.00561 -0.01747 2.27281 A29 2.99698 -0.00079 0.00000 -0.00901 -0.02607 2.97091 D1 -0.00020 0.00014 0.00000 0.00503 0.00502 0.00482 D2 3.13854 0.00014 0.00000 0.00477 0.00477 -3.13987 D3 -3.13560 -0.00002 0.00000 0.00013 0.00011 -3.13549 D4 0.00315 -0.00002 0.00000 -0.00012 -0.00014 0.00301 D5 -0.00156 -0.00017 0.00000 -0.00709 -0.00709 -0.00865 D6 -3.13947 0.00015 0.00000 0.00689 0.00682 -3.13265 D7 3.13412 -0.00002 0.00000 -0.00242 -0.00240 3.13171 D8 -0.00379 0.00031 0.00000 0.01156 0.01150 0.00771 D9 0.00028 0.00003 0.00000 0.00137 0.00138 0.00166 D10 3.14028 -0.00004 0.00000 -0.00141 -0.00140 3.13888 D11 -3.13840 0.00003 0.00000 0.00163 0.00162 -3.13678 D12 0.00159 -0.00004 0.00000 -0.00115 -0.00115 0.00044 D13 0.00134 -0.00016 0.00000 -0.00540 -0.00540 -0.00406 D14 -3.13940 -0.00020 0.00000 -0.00666 -0.00667 3.13711 D15 -3.13867 -0.00009 0.00000 -0.00263 -0.00261 -3.14128 D16 0.00377 -0.00013 0.00000 -0.00388 -0.00389 -0.00011 D17 -0.00321 0.00014 0.00000 0.00346 0.00344 0.00023 D18 3.13776 -0.00003 0.00000 -0.00133 -0.00136 3.13640 D19 3.13755 0.00018 0.00000 0.00468 0.00468 -3.14096 D20 -0.00466 0.00000 0.00000 -0.00010 -0.00012 -0.00478 D21 0.00331 0.00002 0.00000 0.00278 0.00277 0.00608 D22 3.14142 -0.00030 0.00000 -0.01047 -0.01054 3.13088 D23 -3.13769 0.00019 0.00000 0.00742 0.00743 -3.13026 D24 0.00042 -0.00012 0.00000 -0.00583 -0.00589 -0.00546 D25 0.45037 0.00010 0.00000 0.07734 0.07706 0.52743 D26 2.91273 -0.00080 0.00000 0.04152 0.04107 2.95380 D27 -2.74185 0.00180 0.00000 0.10279 0.10350 -2.63835 D28 -2.68757 0.00043 0.00000 0.09121 0.09094 -2.59663 D29 -0.22522 -0.00047 0.00000 0.05539 0.05495 -0.17027 D30 0.40340 0.00213 0.00000 0.11666 0.11738 0.52077 D31 0.83551 -0.00045 0.00000 0.02186 0.02166 0.85717 D32 -0.28965 -0.00070 0.00000 0.01877 0.01762 -0.27203 D33 -2.34564 0.00072 0.00000 0.04138 0.04217 -2.30347 D34 2.81240 0.00047 0.00000 0.03829 0.03812 2.85052 D35 1.13489 0.00110 0.00000 -0.03502 -0.03135 1.10354 D36 -1.46637 -0.00090 0.00000 -0.05013 -0.05199 -1.51836 D37 -1.27827 0.00038 0.00000 0.13073 0.12618 -1.15209 D38 -0.28762 0.00169 0.00000 0.13590 0.13107 -0.15655 Item Value Threshold Converged? Maximum Force 0.007650 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.435258 0.001800 NO RMS Displacement 0.116974 0.001200 NO Predicted change in Energy=-8.849117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 19:52:31 2008, MaxMem= 1009254400 cpu: 7.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004429 0.027155 -0.252076 2 6 0 0.981648 0.175553 1.143580 3 6 0 2.113325 0.713323 1.791764 4 6 0 3.226334 1.084776 1.016577 5 6 0 3.176802 0.903831 -0.375428 6 7 0 2.085780 0.380128 -1.002672 7 1 0 2.123536 0.842277 2.871201 8 1 0 0.151305 -0.377597 -0.789526 9 1 0 0.098531 -0.120669 1.701741 10 1 0 4.122516 1.507523 1.461626 11 1 0 4.019306 1.186131 -0.998261 12 47 0 2.139294 0.165053 -3.262697 13 47 0 0.250805 0.260547 -5.338463 14 47 0 3.021735 0.445011 -5.833339 15 47 0 5.007901 -0.266663 -4.009755 16 47 0 6.215543 -2.200427 -2.520370 17 47 0 6.734190 0.462100 -1.789216 18 47 0 7.185746 2.832473 -0.671084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403709 0.000000 3 C 2.424410 1.410685 0.000000 4 C 2.768557 2.425166 1.406301 0.000000 5 C 2.345843 2.767034 2.421569 1.404590 0.000000 6 N 1.362830 2.422263 2.814365 2.423790 1.363095 7 H 3.416384 2.175569 1.087160 2.171313 3.413760 8 H 1.086507 2.175395 3.420919 3.854393 3.311671 9 H 2.158682 1.085904 2.182439 3.421359 3.852270 10 H 3.853664 3.426419 2.185542 1.086243 2.152576 11 H 3.315042 3.851768 3.411825 2.167637 1.085093 12 Ag 3.220368 4.555824 5.084177 4.509959 3.155715 13 Ag 5.147208 6.523668 7.383368 7.065385 5.797154 14 Ag 5.949338 7.274062 7.683711 6.882770 5.479358 15 Ag 5.498570 6.554627 6.557177 5.501308 4.234538 16 Ag 6.104342 6.816411 6.626661 5.677845 4.844702 17 Ag 5.948289 6.463369 5.851404 4.534893 3.853431 18 Ag 6.801034 6.988781 6.023776 4.645384 4.458554 6 7 8 9 10 6 N 0.000000 7 H 3.901525 0.000000 8 H 2.088486 4.333440 0.000000 9 H 3.393201 2.528941 2.505037 0.000000 10 H 3.389996 2.534832 4.938813 4.347541 0.000000 11 H 2.094799 4.322605 4.177350 4.936620 2.482939 12 Ag 2.270866 6.171189 3.219183 5.375128 5.296661 13 Ag 4.709620 8.440622 4.594557 7.052162 7.923781 14 Ag 4.920932 8.759772 5.861408 8.102010 7.453668 15 Ag 4.242602 7.543001 5.828268 7.532889 5.819592 16 Ag 5.100746 7.421024 6.564565 7.718125 5.829746 17 Ag 4.715197 6.566746 6.711098 7.520530 4.299038 18 Ag 5.668650 6.491120 7.733171 8.036166 3.960723 11 12 13 14 15 11 H 0.000000 12 Ag 3.115239 0.000000 13 Ag 5.821998 2.807902 0.000000 14 Ag 4.992233 2.732267 2.820812 0.000000 15 Ag 3.486693 2.995560 4.967230 2.788690 0.000000 16 Ag 4.313820 4.770991 7.041033 5.307968 2.723254 17 Ag 2.918976 4.834506 7.394055 5.489767 2.905506 18 Ag 3.583829 6.268833 8.746007 7.048960 5.049196 16 17 18 16 Ag 0.000000 17 Ag 2.809382 0.000000 18 Ag 5.448966 2.659472 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1511497 0.0683120 0.0603448 Leave Link 202 at Tue Jul 15 19:52:44 2008, MaxMem= 1009254400 cpu: 6.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1782.1655600458 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 19:52:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4502 LenP2D= 18757. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 19:53:11 2008, MaxMem= 1009254400 cpu: 20.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 19:53:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7589 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10201.2774662177 Leave Link 401 at Tue Jul 15 19:53:43 2008, MaxMem= 1009254400 cpu: 39.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 226939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119281. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 278350368 LenX= 278350368 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.82342774027 DIIS: error= 6.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.82342774027 IErMin= 1 ErrMin= 6.19D-03 ErrMax= 6.19D-03 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 Gap= 0.062 Goal= None Shift= 0.000 GapD= 0.062 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.85D-04 MaxDP=2.32D-02 OVMax= 4.35D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83073694498 Delta-E= -0.007309204714 Rises=F Damp=T DIIS: error= 3.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83073694498 IErMin= 2 ErrMin= 3.25D-03 ErrMax= 3.25D-03 EMaxC= 1.00D-01 BMatC= 6.33D-03 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.25D-02 Coeff-Com: -0.116D+01 0.216D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.113D+01 0.213D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.81D-04 MaxDP=1.38D-02 DE=-7.31D-03 OVMax= 1.82D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.83875306764 Delta-E= -0.008016122653 Rises=F Damp=F DIIS: error= 5.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83875306764 IErMin= 3 ErrMin= 5.09D-04 ErrMax= 5.09D-04 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 6.33D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.09D-03 Coeff-Com: -0.702D+00 0.129D+01 0.416D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.698D+00 0.128D+01 0.419D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=5.82D-03 DE=-8.02D-03 OVMax= 1.18D-02 Cycle 4 Pass 1 IDiag 1: E= -1268.83897985796 Delta-E= -0.000226790322 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.83897985796 IErMin= 4 ErrMin= 2.71D-04 ErrMax= 2.71D-04 EMaxC= 1.00D-01 BMatC= 4.69D-05 BMatP= 5.35D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.185D+00 0.335D+00 0.237D+00 0.614D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.185D+00 0.334D+00 0.236D+00 0.615D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=9.91D-04 DE=-2.27D-04 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.83899081734 Delta-E= -0.000010959377 Rises=F Damp=F DIIS: error= 8.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.83899081734 IErMin= 5 ErrMin= 8.41D-05 ErrMax= 8.41D-05 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 4.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.848D-01 0.113D+00 0.362D+00 0.489D+00 Coeff: -0.478D-01 0.848D-01 0.113D+00 0.362D+00 0.489D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=5.24D-04 DE=-1.10D-05 OVMax= 1.10D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.83899362165 Delta-E= -0.000002804315 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83899362165 IErMin= 6 ErrMin= 4.84D-05 ErrMax= 4.84D-05 EMaxC= 1.00D-01 BMatC= 1.29D-06 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.682D-02 0.360D-01 0.130D+00 0.306D+00 0.532D+00 Coeff: 0.306D-02-0.682D-02 0.360D-01 0.130D+00 0.306D+00 0.532D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=1.74D-04 DE=-2.80D-06 OVMax= 1.83D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.83899396677 Delta-E= -0.000000345122 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83899396677 IErMin= 7 ErrMin= 7.27D-06 ErrMax= 7.27D-06 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-02-0.135D-01 0.118D-02 0.162D-01 0.837D-01 0.238D+00 Coeff-Com: 0.667D+00 Coeff: 0.721D-02-0.135D-01 0.118D-02 0.162D-01 0.837D-01 0.238D+00 Coeff: 0.667D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=3.95D-05 DE=-3.45D-07 OVMax= 9.52D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.83899398525 Delta-E= -0.000000018479 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83899398525 IErMin= 8 ErrMin= 2.86D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 6.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-02-0.718D-02-0.243D-02-0.390D-03 0.254D-01 0.937D-01 Coeff-Com: 0.391D+00 0.496D+00 Coeff: 0.388D-02-0.718D-02-0.243D-02-0.390D-03 0.254D-01 0.937D-01 Coeff: 0.391D+00 0.496D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=6.29D-07 MaxDP=3.52D-05 DE=-1.85D-08 OVMax= 5.32D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.83899399032 Delta-E= -0.000000005066 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83899399032 IErMin= 9 ErrMin= 9.45D-07 ErrMax= 9.45D-07 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-02-0.190D-02-0.110D-02-0.148D-02 0.388D-02 0.183D-01 Coeff-Com: 0.107D+00 0.223D+00 0.651D+00 Coeff: 0.103D-02-0.190D-02-0.110D-02-0.148D-02 0.388D-02 0.183D-01 Coeff: 0.107D+00 0.223D+00 0.651D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=8.00D-06 DE=-5.07D-09 OVMax= 2.57D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.83899399070 Delta-E= -0.000000000379 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83899399070 IErMin=10 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-03 0.586D-03-0.482D-05-0.749D-03-0.341D-02-0.103D-01 Coeff-Com: -0.315D-01-0.356D-02 0.361D+00 0.688D+00 Coeff: -0.312D-03 0.586D-03-0.482D-05-0.749D-03-0.341D-02-0.103D-01 Coeff: -0.315D-01-0.356D-02 0.361D+00 0.688D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=5.30D-06 DE=-3.79D-10 OVMax= 1.41D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.83899399084 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83899399084 IErMin=11 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 1.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03 0.681D-03 0.220D-03-0.329D-05-0.251D-02-0.897D-02 Coeff-Com: -0.369D-01-0.559D-01 0.365D-01 0.338D+00 0.730D+00 Coeff: -0.367D-03 0.681D-03 0.220D-03-0.329D-05-0.251D-02-0.897D-02 Coeff: -0.369D-01-0.559D-01 0.365D-01 0.338D+00 0.730D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=5.44D-06 DE=-1.45D-10 OVMax= 9.07D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.83899399087 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83899399087 IErMin=12 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 5.98D-12 BMatP= 3.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-04 0.180D-03 0.928D-04 0.163D-03-0.346D-03-0.190D-02 Coeff-Com: -0.994D-02-0.236D-01-0.564D-01 0.650D-02 0.285D+00 0.800D+00 Coeff: -0.979D-04 0.180D-03 0.928D-04 0.163D-03-0.346D-03-0.190D-02 Coeff: -0.994D-02-0.236D-01-0.564D-01 0.650D-02 0.285D+00 0.800D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=1.26D-06 DE=-3.09D-11 OVMax= 4.53D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.83899399088 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.83899399088 IErMin=13 ErrMin= 6.85D-08 ErrMax= 6.85D-08 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 5.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.647D-04-0.121D-03-0.165D-04 0.967D-04 0.640D-03 0.194D-02 Coeff-Com: 0.651D-02 0.463D-02-0.496D-01-0.108D+00-0.627D-01 0.463D+00 Coeff-Com: 0.743D+00 Coeff: 0.647D-04-0.121D-03-0.165D-04 0.967D-04 0.640D-03 0.194D-02 Coeff: 0.651D-02 0.463D-02-0.496D-01-0.108D+00-0.627D-01 0.463D+00 Coeff: 0.743D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=8.37D-07 DE=-5.00D-12 OVMax= 2.74D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.83899399089 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.83899399089 IErMin=14 ErrMin= 3.76D-08 ErrMax= 3.76D-08 EMaxC= 1.00D-01 BMatC= 4.35D-13 BMatP= 2.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-04-0.727D-04-0.229D-04-0.151D-04 0.237D-03 0.969D-03 Coeff-Com: 0.398D-02 0.651D-02-0.228D-03-0.309D-01-0.796D-01-0.332D-01 Coeff-Com: 0.180D+00 0.953D+00 Coeff: 0.392D-04-0.727D-04-0.229D-04-0.151D-04 0.237D-03 0.969D-03 Coeff: 0.398D-02 0.651D-02-0.228D-03-0.309D-01-0.796D-01-0.332D-01 Coeff: 0.180D+00 0.953D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.46D-09 MaxDP=3.72D-07 DE=-1.09D-11 OVMax= 6.26D-07 SCF Done: E(UB+HF-LYP) = -1268.83899399 A.U. after 14 cycles Convg = 0.7456D-08 -V/T = 3.0314 S**2 = 0.7589 KE= 6.246179294555D+02 PE=-6.333388228221D+03 EE= 2.657765744729D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 Leave Link 502 at Tue Jul 15 19:57:41 2008, MaxMem= 1009254400 cpu: 903.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4502 LenP2D= 18757. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 19:58:01 2008, MaxMem= 1009254400 cpu: 35.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 19:58:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 19:59:28 2008, MaxMem= 1009254400 cpu: 260.0 (Enter /share/apps//g03/l716.exe) Dipole =-2.24110570D+00-5.47065658D-01 1.09689102D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368074 -0.000857752 -0.000713812 2 6 0.000840300 0.000520842 0.000539853 3 6 -0.001157500 -0.000371711 -0.000531794 4 6 0.000062695 0.000134843 -0.000202794 5 6 -0.000646128 0.000702564 -0.000375570 6 7 -0.000214320 0.000623018 0.000704500 7 1 -0.000127671 -0.000189986 -0.000430875 8 1 0.000681998 0.000207372 0.000515172 9 1 0.000281930 0.000055691 -0.000156142 10 1 -0.000432913 -0.000413115 -0.000285034 11 1 0.000481529 -0.000456055 0.000320730 12 47 0.000567781 0.000888497 0.000114555 13 47 0.000319326 0.000198840 0.000463837 14 47 -0.000720217 -0.000622329 -0.000030934 15 47 -0.000447750 0.000076558 0.000145820 16 47 0.000795127 -0.000251037 0.000283812 17 47 0.000319735 0.000194620 -0.000530849 18 47 -0.000235850 -0.000440860 0.000169524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157500 RMS 0.000483990 Leave Link 716 at Tue Jul 15 19:59:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001724713 RMS 0.000559164 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.69D-01 RLast= 2.98D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00275 0.00626 0.00878 0.01094 0.01401 Eigenvalues --- 0.01918 0.01952 0.01955 0.02016 0.02039 Eigenvalues --- 0.02083 0.02122 0.02151 0.02531 0.04277 Eigenvalues --- 0.05711 0.06434 0.06887 0.07183 0.07710 Eigenvalues --- 0.08255 0.09212 0.09510 0.10439 0.11548 Eigenvalues --- 0.15561 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16169 0.22000 0.22210 0.23238 0.24460 Eigenvalues --- 0.24765 0.25009 0.34905 0.34976 0.35045 Eigenvalues --- 0.35191 0.35364 0.40833 0.41628 0.44296 Eigenvalues --- 0.44791 0.50625 0.522521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.77089737D-04. Quartic linear search produced a step of 0.44059. Iteration 1 RMS(Cart)= 0.06073382 RMS(Int)= 0.00215366 Iteration 2 RMS(Cart)= 0.00173507 RMS(Int)= 0.00161279 Iteration 3 RMS(Cart)= 0.00006634 RMS(Int)= 0.00161270 Iteration 4 RMS(Cart)= 0.00000382 RMS(Int)= 0.00161270 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00161270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65263 -0.00063 -0.00176 -0.00055 -0.00232 2.65030 R2 2.57538 -0.00040 -0.00033 -0.00079 -0.00113 2.57425 R3 2.05320 -0.00087 -0.00251 -0.00133 -0.00384 2.04936 R4 2.66581 -0.00172 -0.00520 -0.00127 -0.00649 2.65932 R5 2.05206 -0.00032 -0.00067 -0.00072 -0.00139 2.05067 R6 2.65752 0.00002 0.00008 -0.00001 0.00008 2.65760 R7 2.05443 -0.00045 -0.00120 -0.00078 -0.00198 2.05245 R8 2.65429 -0.00047 -0.00085 -0.00067 -0.00151 2.65278 R9 2.05270 -0.00063 -0.00187 -0.00094 -0.00281 2.04989 R10 2.57588 -0.00065 -0.00303 0.00091 -0.00212 2.57376 R11 2.05053 0.00007 -0.00042 0.00064 0.00022 2.05075 R12 4.29132 -0.00060 0.00046 -0.00931 -0.00885 4.28247 R13 5.30617 -0.00033 -0.00234 -0.00733 -0.00954 5.29663 R14 5.16324 -0.00050 -0.00417 0.00160 -0.00284 5.16040 R15 5.66079 0.00078 0.01335 0.00009 0.01362 5.67441 R16 5.33056 -0.00035 -0.00171 -0.00540 -0.00704 5.32352 R17 5.26986 0.00000 0.00270 -0.00008 0.00249 5.27235 R18 5.14620 0.00080 -0.00046 0.00605 0.00419 5.15039 R19 5.49061 -0.00001 0.00495 -0.00192 0.00370 5.49430 R20 5.30896 -0.00040 0.00023 -0.00174 -0.00084 5.30812 R21 5.02567 -0.00036 -0.00256 -0.00327 -0.00583 5.01984 A1 2.13306 0.00006 0.00251 -0.00191 0.00060 2.13365 A2 2.11585 -0.00012 -0.00163 0.00051 -0.00112 2.11473 A3 2.03428 0.00006 -0.00087 0.00139 0.00052 2.03480 A4 2.07616 -0.00013 -0.00157 0.00019 -0.00140 2.07476 A5 2.08911 0.00007 0.00152 -0.00066 0.00087 2.08998 A6 2.11791 0.00006 0.00005 0.00049 0.00054 2.11844 A7 2.07410 0.00020 -0.00002 0.00114 0.00111 2.07521 A8 2.10478 -0.00027 -0.00176 -0.00053 -0.00230 2.10248 A9 2.10429 0.00007 0.00177 -0.00057 0.00118 2.10547 A10 2.07641 0.00021 0.00177 0.00006 0.00184 2.07825 A11 2.12930 -0.00006 -0.00056 0.00013 -0.00045 2.12885 A12 2.07747 -0.00016 -0.00121 -0.00018 -0.00142 2.07605 A13 2.13384 -0.00071 -0.00194 -0.00242 -0.00440 2.12943 A14 2.10360 -0.00002 0.00146 -0.00244 -0.00106 2.10254 A15 2.04574 0.00073 0.00047 0.00497 0.00535 2.05109 A16 2.07277 0.00037 -0.00076 0.00304 0.00228 2.07505 A17 2.14397 -0.00171 -0.00322 -0.00689 -0.01014 2.13383 A18 2.06632 0.00134 0.00392 0.00407 0.00796 2.07428 A19 2.36980 -0.00153 -0.00524 -0.00667 -0.01127 2.35853 A20 2.77698 0.00167 0.00211 0.00965 0.01098 2.78796 A21 1.85919 0.00156 0.00931 0.00293 0.01210 1.87130 A22 2.05398 -0.00001 -0.00375 0.00357 -0.00077 2.05320 A23 2.17513 0.00027 -0.00076 0.00360 0.00227 2.17740 A24 1.97209 0.00063 0.00468 0.01656 0.02428 1.99636 A25 1.92008 0.00020 0.00479 -0.00817 -0.00387 1.91620 A26 2.59576 -0.00004 0.00052 -0.00017 0.00203 2.59779 A27 2.60394 0.00033 0.00149 0.00324 0.00342 2.60736 A28 2.27281 0.00041 -0.00770 -0.00627 -0.01920 2.25361 A29 2.97091 -0.00048 -0.01149 -0.01294 -0.03606 2.93485 D1 0.00482 -0.00009 0.00221 -0.00870 -0.00648 -0.00166 D2 -3.13987 -0.00001 0.00210 -0.00283 -0.00073 -3.14060 D3 -3.13549 -0.00008 0.00005 -0.00523 -0.00517 -3.14066 D4 0.00301 0.00001 -0.00006 0.00064 0.00059 0.00360 D5 -0.00865 0.00014 -0.00312 0.01342 0.01030 0.00165 D6 -3.13265 0.00004 0.00300 -0.00149 0.00151 -3.13114 D7 3.13171 0.00012 -0.00106 0.01010 0.00904 3.14076 D8 0.00771 0.00002 0.00507 -0.00481 0.00026 0.00797 D9 0.00166 -0.00003 0.00061 -0.00292 -0.00231 -0.00065 D10 3.13888 0.00013 -0.00062 0.00937 0.00875 -3.13555 D11 -3.13678 -0.00011 0.00072 -0.00889 -0.00817 3.13824 D12 0.00044 0.00004 -0.00051 0.00341 0.00289 0.00333 D13 -0.00406 0.00010 -0.00238 0.00930 0.00692 0.00286 D14 3.13711 0.00023 -0.00294 0.01881 0.01587 -3.13021 D15 -3.14128 -0.00005 -0.00115 -0.00299 -0.00415 3.13775 D16 -0.00011 0.00007 -0.00171 0.00652 0.00480 0.00468 D17 0.00023 -0.00006 0.00152 -0.00471 -0.00319 -0.00296 D18 3.13640 0.00028 -0.00060 0.01991 0.01928 -3.12750 D19 -3.14096 -0.00018 0.00206 -0.01394 -0.01187 3.13036 D20 -0.00478 0.00016 -0.00005 0.01069 0.01061 0.00583 D21 0.00608 -0.00006 0.00122 -0.00660 -0.00538 0.00070 D22 3.13088 0.00000 -0.00464 0.00753 0.00292 3.13380 D23 -3.13026 -0.00039 0.00327 -0.03043 -0.02720 3.12572 D24 -0.00546 -0.00032 -0.00259 -0.01630 -0.01891 -0.02437 D25 0.52743 -0.00010 0.03395 0.02447 0.05817 0.58560 D26 2.95380 -0.00026 0.01810 0.03144 0.04915 3.00295 D27 -2.63835 0.00087 0.04560 0.01572 0.06196 -2.57639 D28 -2.59663 -0.00019 0.04007 0.00962 0.04944 -2.54719 D29 -0.17027 -0.00035 0.02421 0.01659 0.04042 -0.12985 D30 0.52077 0.00078 0.05172 0.00087 0.05323 0.57400 D31 0.85717 -0.00047 0.00955 -0.00257 0.00664 0.86381 D32 -0.27203 -0.00047 0.00776 -0.00267 0.00430 -0.26772 D33 -2.30347 0.00027 0.01858 -0.00963 0.00945 -2.29403 D34 2.85052 0.00027 0.01680 -0.00973 0.00711 2.85763 D35 1.10354 0.00111 -0.01381 0.05756 0.04689 1.15043 D36 -1.51836 0.00038 -0.02290 0.04322 0.01868 -1.49968 D37 -1.15209 0.00068 0.05560 0.05265 0.10436 -1.04773 D38 -0.15655 0.00042 0.05775 0.03682 0.09040 -0.06615 Item Value Threshold Converged? Maximum Force 0.001725 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.206670 0.001800 NO RMS Displacement 0.061226 0.001200 NO Predicted change in Energy=-1.679523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 19:59:49 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034732 0.006319 -0.252502 2 6 0 0.998282 0.156721 1.141412 3 6 0 2.101977 0.739940 1.791083 4 6 0 3.204414 1.151511 1.020994 5 6 0 3.169549 0.971733 -0.370802 6 7 0 2.101197 0.407222 -0.999234 7 1 0 2.103501 0.863730 2.870116 8 1 0 0.204538 -0.437388 -0.791002 9 1 0 0.127978 -0.177992 1.696507 10 1 0 4.085150 1.597077 1.470962 11 1 0 4.013113 1.269114 -0.985331 12 47 0 2.152177 0.182481 -3.253671 13 47 0 0.246118 0.299410 -5.305317 14 47 0 3.009954 0.431470 -5.834234 15 47 0 5.010760 -0.303490 -4.034024 16 47 0 6.252387 -2.258815 -2.597620 17 47 0 6.766518 0.391904 -1.823353 18 47 0 7.076381 2.729576 -0.600382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402479 0.000000 3 C 2.419391 1.407252 0.000000 4 C 2.764195 2.423040 1.406341 0.000000 5 C 2.345946 2.768652 2.422227 1.403792 0.000000 6 N 1.362233 2.421061 2.810084 2.419168 1.361975 7 H 3.410010 2.170205 1.086112 2.171193 3.413455 8 H 1.084472 2.171916 3.413728 3.848010 3.309604 9 H 2.157501 1.085170 2.179040 3.418823 3.853153 10 H 3.847842 3.422277 2.184064 1.084756 2.149761 11 H 3.316993 3.853526 3.411883 2.166372 1.085211 12 Ag 3.207293 4.544105 5.075709 4.507658 3.157356 13 Ag 5.122377 6.492028 7.348277 7.035609 5.774765 14 Ag 5.936159 7.265119 7.685379 6.895682 5.492399 15 Ag 5.495879 6.564824 6.594061 5.561755 4.293652 16 Ag 6.152587 6.886276 6.743824 5.832223 4.989895 17 Ag 5.955637 6.489814 5.911279 4.621244 3.922281 18 Ag 6.636163 6.826178 5.867065 4.484560 4.290228 6 7 8 9 10 6 N 0.000000 7 H 3.896187 0.000000 8 H 2.086634 4.324668 0.000000 9 H 3.391620 2.522942 2.502168 0.000000 10 H 3.384330 2.534238 4.930991 4.342920 0.000000 11 H 2.097254 4.321508 4.177937 4.937676 2.479138 12 Ag 2.266185 6.161756 3.200356 5.360185 5.297133 13 Ag 4.689914 8.402740 4.574237 7.019074 7.895572 14 Ag 4.919721 8.762090 5.836049 8.086364 7.475331 15 Ag 4.263874 7.581670 5.799560 7.529694 5.896930 16 Ag 5.186036 7.540536 6.569471 7.763874 6.009840 17 Ag 4.737576 6.632873 6.694256 7.535543 4.415279 18 Ag 5.504986 6.344705 7.568899 7.874640 3.810575 11 12 13 14 15 11 H 0.000000 12 Ag 3.128772 0.000000 13 Ag 5.813162 2.802853 0.000000 14 Ag 5.021936 2.730766 2.817088 0.000000 15 Ag 3.572522 3.002768 4.968046 2.790008 0.000000 16 Ag 4.478851 4.816851 7.067631 5.312878 2.725471 17 Ag 3.008823 4.835474 7.392445 5.495499 2.907461 18 Ag 3.415369 6.146171 8.642604 7.015007 5.025552 16 17 18 16 Ag 0.000000 17 Ag 2.808937 0.000000 18 Ag 5.436172 2.656385 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1496553 0.0695623 0.0603159 Leave Link 202 at Tue Jul 15 20:00:01 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1783.1428592321 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 20:00:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4503 LenP2D= 18767. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 20:00:28 2008, MaxMem= 1009254400 cpu: 22.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 20:00:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7588 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10200.1275917053 Leave Link 401 at Tue Jul 15 20:01:00 2008, MaxMem= 1009254400 cpu: 39.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 226939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119281. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 278350368 LenX= 278350368 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83590278061 DIIS: error= 2.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83590278061 IErMin= 1 ErrMin= 2.41D-03 ErrMax= 2.41D-03 EMaxC= 1.00D-01 BMatC= 4.52D-03 BMatP= 4.52D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.079 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 GapD= 0.047 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.97D-04 MaxDP=1.05D-02 OVMax= 1.88D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83666066430 Delta-E= -0.000757883685 Rises=F Damp=T DIIS: error= 1.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83666066430 IErMin= 2 ErrMin= 1.84D-03 ErrMax= 1.84D-03 EMaxC= 1.00D-01 BMatC= 2.69D-03 BMatP= 4.52D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 Coeff-Com: -0.332D+01 0.432D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.326D+01 0.426D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.14D-04 MaxDP=8.83D-03 DE=-7.58D-04 OVMax= 8.52D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.83914673683 Delta-E= -0.002486072531 Rises=F Damp=F DIIS: error= 3.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83914673683 IErMin= 3 ErrMin= 3.62D-04 ErrMax= 3.62D-04 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 2.69D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.62D-03 Coeff-Com: -0.206D+01 0.267D+01 0.393D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D+01 0.266D+01 0.395D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=2.49D-03 DE=-2.49D-03 OVMax= 4.90D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.83920001886 Delta-E= -0.000053282025 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.83920001886 IErMin= 4 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 6.18D-06 BMatP= 1.34D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.500D+00 0.645D+00 0.191D+00 0.664D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.500D+00 0.645D+00 0.191D+00 0.665D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=4.25D-04 DE=-5.33D-05 OVMax= 9.92D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.83920131492 Delta-E= -0.000001296070 Rises=F Damp=F DIIS: error= 4.92D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.83920131492 IErMin= 5 ErrMin= 4.92D-05 ErrMax= 4.92D-05 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 6.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.136D+00 0.883D-01 0.418D+00 0.464D+00 Coeff: -0.107D+00 0.136D+00 0.883D-01 0.418D+00 0.464D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.30D-06 MaxDP=2.17D-04 DE=-1.30D-06 OVMax= 4.41D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.83920190272 Delta-E= -0.000000587794 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83920190272 IErMin= 6 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-01-0.288D-01 0.254D-01 0.141D+00 0.262D+00 0.578D+00 Coeff: 0.216D-01-0.288D-01 0.254D-01 0.141D+00 0.262D+00 0.578D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=7.45D-05 DE=-5.88D-07 OVMax= 1.37D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.83920195574 Delta-E= -0.000000053024 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83920195574 IErMin= 7 ErrMin= 4.32D-06 ErrMax= 4.32D-06 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-01-0.323D-01 0.269D-02 0.280D-01 0.876D-01 0.312D+00 Coeff-Com: 0.578D+00 Coeff: 0.248D-01-0.323D-01 0.269D-02 0.280D-01 0.876D-01 0.312D+00 Coeff: 0.578D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=2.60D-05 DE=-5.30D-08 OVMax= 7.66D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.83920196234 Delta-E= -0.000000006602 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83920196234 IErMin= 8 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 2.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.142D-01-0.237D-02-0.286D-02 0.171D-01 0.102D+00 Coeff-Com: 0.325D+00 0.564D+00 Coeff: 0.109D-01-0.142D-01-0.237D-02-0.286D-02 0.171D-01 0.102D+00 Coeff: 0.325D+00 0.564D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=1.99D-05 DE=-6.60D-09 OVMax= 3.42D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.83920196379 Delta-E= -0.000000001444 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83920196379 IErMin= 9 ErrMin= 4.64D-07 ErrMax= 4.64D-07 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 3.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-03-0.327D-03-0.949D-03-0.358D-02-0.475D-02-0.846D-02 Coeff-Com: 0.255D-01 0.175D+00 0.817D+00 Coeff: 0.267D-03-0.327D-03-0.949D-03-0.358D-02-0.475D-02-0.846D-02 Coeff: 0.255D-01 0.175D+00 0.817D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=6.57D-06 DE=-1.44D-09 OVMax= 2.09D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.83920196394 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83920196394 IErMin=10 ErrMin= 4.00D-07 ErrMax= 4.00D-07 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.317D-02 0.712D-04-0.164D-02-0.664D-02-0.266D-01 Coeff-Com: -0.616D-01-0.594D-01 0.503D+00 0.652D+00 Coeff: -0.244D-02 0.317D-02 0.712D-04-0.164D-02-0.664D-02-0.266D-01 Coeff: -0.616D-01-0.594D-01 0.503D+00 0.652D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=3.48D-06 DE=-1.55D-10 OVMax= 1.20D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.83920196403 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83920196403 IErMin=11 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 9.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.170D-02 0.195D-03-0.145D-03-0.278D-02-0.126D-01 Coeff-Com: -0.342D-01-0.663D-01 0.110D+00 0.329D+00 0.676D+00 Coeff: -0.131D-02 0.170D-02 0.195D-03-0.145D-03-0.278D-02-0.126D-01 Coeff: -0.342D-01-0.663D-01 0.110D+00 0.329D+00 0.676D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.21D-08 MaxDP=3.03D-06 DE=-8.50D-11 OVMax= 5.26D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.83920196405 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 8.61D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83920196405 IErMin=12 ErrMin= 8.61D-08 ErrMax= 8.61D-08 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-03 0.140D-03 0.694D-04 0.249D-03 0.130D-03-0.376D-03 Coeff-Com: -0.395D-02-0.180D-01-0.473D-01 0.301D-01 0.278D+00 0.761D+00 Coeff: -0.109D-03 0.140D-03 0.694D-04 0.249D-03 0.130D-03-0.376D-03 Coeff: -0.395D-02-0.180D-01-0.473D-01 0.301D-01 0.278D+00 0.761D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=5.46D-07 DE=-1.68D-11 OVMax= 1.47D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.83920196404 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.83920196405 IErMin=13 ErrMin= 5.83D-08 ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 6.91D-13 BMatP= 1.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.367D-03-0.140D-04 0.169D-03 0.803D-03 0.308D-02 Coeff-Com: 0.684D-02 0.862D-02-0.561D-01-0.690D-01-0.209D-01 0.381D+00 Coeff-Com: 0.746D+00 Coeff: 0.282D-03-0.367D-03-0.140D-04 0.169D-03 0.803D-03 0.308D-02 Coeff: 0.684D-02 0.862D-02-0.561D-01-0.690D-01-0.209D-01 0.381D+00 Coeff: 0.746D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.64D-09 MaxDP=3.46D-07 DE= 2.27D-12 OVMax= 7.70D-07 SCF Done: E(UB+HF-LYP) = -1268.83920196 A.U. after 13 cycles Convg = 0.6644D-08 -V/T = 3.0313 S**2 = 0.7588 KE= 6.246399430329D+02 PE=-6.335364703538D+03 EE= 2.658742699309D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 Leave Link 502 at Tue Jul 15 20:04:44 2008, MaxMem= 1009254400 cpu: 850.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4503 LenP2D= 18767. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 20:05:05 2008, MaxMem= 1009254400 cpu: 37.3 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 20:05:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 20:06:31 2008, MaxMem= 1009254400 cpu: 260.9 (Enter /share/apps//g03/l716.exe) Dipole =-2.22846803D+00-5.28715031D-01 1.07643070D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255613 0.000142812 -0.000893744 2 6 -0.000453628 -0.000393692 -0.000113841 3 6 0.000889819 0.000129760 0.000388135 4 6 -0.000090905 0.000064255 0.000227265 5 6 -0.000044964 -0.000389694 0.000340178 6 7 -0.000524376 -0.000429938 -0.000581449 7 1 0.000091176 0.000282550 0.000270744 8 1 -0.000433697 -0.000169646 -0.000319832 9 1 -0.000174874 -0.000055026 0.000025568 10 1 0.000322173 0.000259859 0.000224957 11 1 -0.000114637 0.000073502 -0.000089906 12 47 0.001055132 0.000955364 0.000124308 13 47 -0.000070577 0.000181965 0.000211454 14 47 -0.000439169 -0.000650965 -0.000031787 15 47 -0.000482659 0.000016003 0.000321861 16 47 0.000802023 -0.000096367 0.000108812 17 47 -0.000426318 -0.000092404 -0.000421088 18 47 0.000351095 0.000171661 0.000208365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055132 RMS 0.000394859 Leave Link 716 at Tue Jul 15 20:06:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001605628 RMS 0.000480664 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.24D+00 RLast= 2.11D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00281 0.00621 0.00823 0.01334 0.01431 Eigenvalues --- 0.01921 0.01952 0.01969 0.02016 0.02040 Eigenvalues --- 0.02087 0.02122 0.02176 0.02609 0.04542 Eigenvalues --- 0.05696 0.06394 0.06902 0.07193 0.07847 Eigenvalues --- 0.07996 0.09267 0.09496 0.10461 0.11737 Eigenvalues --- 0.15042 0.15999 0.16000 0.16000 0.16107 Eigenvalues --- 0.16175 0.21998 0.22193 0.22673 0.23910 Eigenvalues --- 0.24700 0.25179 0.34925 0.34979 0.35181 Eigenvalues --- 0.35339 0.35635 0.41137 0.42341 0.44391 Eigenvalues --- 0.46195 0.51043 0.541071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.14552244D-04. Quartic linear search produced a step of -0.03930. Iteration 1 RMS(Cart)= 0.04116753 RMS(Int)= 0.00061316 Iteration 2 RMS(Cart)= 0.00141476 RMS(Int)= 0.00013011 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00013011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65030 0.00068 0.00009 0.00002 0.00011 2.65041 R2 2.57425 -0.00002 0.00004 -0.00054 -0.00049 2.57375 R3 2.04936 0.00056 0.00015 -0.00073 -0.00058 2.04877 R4 2.65932 0.00132 0.00025 -0.00120 -0.00095 2.65837 R5 2.05067 0.00017 0.00005 -0.00026 -0.00021 2.05047 R6 2.65760 -0.00005 0.00000 -0.00004 -0.00004 2.65756 R7 2.05245 0.00030 0.00008 -0.00031 -0.00023 2.05223 R8 2.65278 0.00038 0.00006 -0.00009 -0.00004 2.65275 R9 2.04989 0.00046 0.00011 -0.00041 -0.00030 2.04959 R10 2.57376 0.00032 0.00008 -0.00135 -0.00126 2.57249 R11 2.05075 -0.00002 -0.00001 -0.00014 -0.00015 2.05060 R12 4.28247 -0.00054 0.00035 -0.00791 -0.00756 4.27491 R13 5.29663 -0.00001 0.00037 -0.00837 -0.00794 5.28869 R14 5.16040 -0.00053 0.00011 0.00428 0.00423 5.16463 R15 5.67441 0.00052 -0.00054 0.01233 0.01174 5.68614 R16 5.32352 -0.00016 0.00028 -0.00425 -0.00400 5.31953 R17 5.27235 0.00005 -0.00010 -0.00297 -0.00288 5.26947 R18 5.15039 0.00061 -0.00016 0.00865 0.00853 5.15892 R19 5.49430 -0.00002 -0.00015 -0.00071 -0.00084 5.49347 R20 5.30812 -0.00029 0.00003 -0.00161 -0.00164 5.30648 R21 5.01984 0.00028 0.00023 -0.00008 0.00015 5.01999 A1 2.13365 -0.00035 -0.00002 -0.00019 -0.00022 2.13344 A2 2.11473 0.00022 0.00004 -0.00008 -0.00003 2.11469 A3 2.03480 0.00013 -0.00002 0.00027 0.00025 2.03505 A4 2.07476 0.00013 0.00006 -0.00025 -0.00019 2.07457 A5 2.08998 -0.00014 -0.00003 0.00007 0.00003 2.09001 A6 2.11844 0.00000 -0.00002 0.00019 0.00016 2.11861 A7 2.07521 -0.00011 -0.00004 0.00008 0.00003 2.07525 A8 2.10248 0.00025 0.00009 -0.00017 -0.00008 2.10240 A9 2.10547 -0.00014 -0.00005 0.00011 0.00006 2.10553 A10 2.07825 -0.00020 -0.00007 0.00035 0.00028 2.07853 A11 2.12885 0.00005 0.00002 -0.00017 -0.00015 2.12870 A12 2.07605 0.00015 0.00006 -0.00019 -0.00013 2.07592 A13 2.12943 0.00037 0.00017 -0.00084 -0.00067 2.12877 A14 2.10254 -0.00008 0.00004 0.00019 0.00023 2.10277 A15 2.05109 -0.00029 -0.00021 0.00063 0.00043 2.05152 A16 2.07505 0.00015 -0.00009 0.00086 0.00077 2.07582 A17 2.13383 -0.00089 0.00040 -0.00774 -0.00734 2.12649 A18 2.07428 0.00074 -0.00031 0.00687 0.00656 2.08084 A19 2.35853 -0.00137 0.00044 -0.00979 -0.00970 2.34883 A20 2.78796 0.00161 -0.00043 0.02122 0.02062 2.80859 A21 1.87130 0.00126 -0.00048 0.00692 0.00707 1.87836 A22 2.05320 0.00012 0.00003 0.00292 0.00266 2.05586 A23 2.17740 0.00036 -0.00009 0.00744 0.00699 2.18439 A24 1.99636 0.00057 -0.00095 0.01577 0.01482 2.01118 A25 1.91620 0.00062 0.00015 0.00713 0.00718 1.92338 A26 2.59779 -0.00002 -0.00008 0.00484 0.00477 2.60256 A27 2.60736 0.00038 -0.00013 0.00261 0.00219 2.60955 A28 2.25361 0.00148 0.00075 -0.00016 0.00068 2.25428 A29 2.93485 -0.00011 0.00142 -0.01077 -0.00916 2.92569 D1 -0.00166 0.00008 0.00025 0.00234 0.00260 0.00093 D2 -3.14060 -0.00001 0.00003 0.00032 0.00035 -3.14024 D3 -3.14066 0.00006 0.00020 0.00111 0.00131 -3.13935 D4 0.00360 -0.00002 -0.00002 -0.00091 -0.00093 0.00266 D5 0.00165 -0.00006 -0.00040 -0.00100 -0.00141 0.00024 D6 -3.13114 -0.00005 -0.00006 -0.00025 -0.00032 -3.13146 D7 3.14076 -0.00005 -0.00036 0.00018 -0.00018 3.14058 D8 0.00797 -0.00004 -0.00001 0.00093 0.00091 0.00888 D9 -0.00065 -0.00001 0.00009 -0.00103 -0.00094 -0.00159 D10 -3.13555 -0.00014 -0.00034 -0.00425 -0.00459 -3.14015 D11 3.13824 0.00007 0.00032 0.00103 0.00135 3.13959 D12 0.00333 -0.00006 -0.00011 -0.00219 -0.00231 0.00103 D13 0.00286 -0.00006 -0.00027 -0.00148 -0.00175 0.00111 D14 -3.13021 -0.00009 -0.00062 -0.00014 -0.00076 -3.13097 D15 3.13775 0.00007 0.00016 0.00175 0.00192 3.13966 D16 0.00468 0.00005 -0.00019 0.00309 0.00290 0.00758 D17 -0.00296 0.00007 0.00013 0.00291 0.00303 0.00007 D18 -3.12750 -0.00004 -0.00076 0.00431 0.00355 -3.12395 D19 3.13036 0.00010 0.00047 0.00161 0.00208 3.13244 D20 0.00583 -0.00001 -0.00042 0.00302 0.00260 0.00843 D21 0.00070 -0.00001 0.00021 -0.00167 -0.00146 -0.00075 D22 3.13380 -0.00003 -0.00011 -0.00246 -0.00259 3.13121 D23 3.12572 0.00010 0.00107 -0.00303 -0.00196 3.12376 D24 -0.02437 0.00008 0.00074 -0.00383 -0.00309 -0.02746 D25 0.58560 -0.00047 -0.00229 -0.01776 -0.01995 0.56565 D26 3.00295 -0.00015 -0.00193 0.02593 0.02423 3.02718 D27 -2.57639 0.00029 -0.00243 -0.01495 -0.01771 -2.59410 D28 -2.54719 -0.00046 -0.00194 -0.01698 -0.01883 -2.56602 D29 -0.12985 -0.00014 -0.00159 0.02670 0.02535 -0.10450 D30 0.57400 0.00030 -0.00209 -0.01417 -0.01659 0.55741 D31 0.86381 -0.00075 -0.00026 -0.02612 -0.02610 0.83771 D32 -0.26772 -0.00093 -0.00017 -0.03016 -0.03007 -0.29780 D33 -2.29403 -0.00017 -0.00037 -0.02407 -0.02447 -2.31850 D34 2.85763 -0.00035 -0.00028 -0.02811 -0.02845 2.82918 D35 1.15043 0.00137 -0.00184 0.05670 0.05475 1.20517 D36 -1.49968 -0.00019 -0.00073 0.01477 0.01391 -1.48577 D37 -1.04773 -0.00060 -0.00410 0.02873 0.02473 -1.02300 D38 -0.06615 -0.00010 -0.00355 0.03924 0.03573 -0.03043 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.149080 0.001800 NO RMS Displacement 0.042106 0.001200 NO Predicted change in Energy=-1.096217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 20:06:53 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020294 0.027522 -0.258683 2 6 0 0.972564 0.170151 1.135768 3 6 0 2.081150 0.725970 1.799883 4 6 0 3.200188 1.117917 1.043667 5 6 0 3.177415 0.944496 -0.349167 6 7 0 2.103680 0.407825 -0.991219 7 1 0 2.072504 0.847071 2.879066 8 1 0 0.186372 -0.394170 -0.808376 9 1 0 0.089026 -0.147663 1.679562 10 1 0 4.084953 1.542709 1.505287 11 1 0 4.034833 1.223911 -0.952719 12 47 0 2.158616 0.189402 -3.242162 13 47 0 0.241124 0.324682 -5.276219 14 47 0 2.999405 0.378411 -5.835742 15 47 0 5.016024 -0.314819 -4.038987 16 47 0 6.305700 -2.237411 -2.592204 17 47 0 6.808161 0.430592 -1.874881 18 47 0 7.106718 2.783927 -0.679272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402538 0.000000 3 C 2.418871 1.406750 0.000000 4 C 2.763515 2.422612 1.406319 0.000000 5 C 2.345677 2.768755 2.422389 1.403773 0.000000 6 N 1.361971 2.420740 2.809266 2.418123 1.361306 7 H 3.409439 2.169603 1.085991 2.171110 3.413474 8 H 1.084165 2.171693 3.412904 3.847019 3.308963 9 H 2.157485 1.085061 2.178593 3.418389 3.853141 10 H 3.847014 3.421611 2.183822 1.084597 2.149531 11 H 3.316696 3.853527 3.411985 2.166431 1.085133 12 Ag 3.197363 4.535787 5.071107 4.507254 3.158725 13 Ag 5.086362 6.455420 7.322427 7.023264 5.769039 14 Ag 5.928203 7.263154 7.698491 6.921954 5.518573 15 Ag 5.511239 6.585047 6.617336 5.584207 4.310584 16 Ag 6.205704 6.938044 6.776347 5.841403 4.994188 17 Ag 6.022787 6.571607 5.994645 4.691248 3.971677 18 Ag 6.694716 6.910430 5.969735 4.583130 4.351080 6 7 8 9 10 6 N 0.000000 7 H 3.895255 0.000000 8 H 2.086312 4.323818 0.000000 9 H 3.391234 2.522398 2.502015 0.000000 10 H 3.383186 2.533995 4.929855 4.342253 0.000000 11 H 2.096861 4.321495 4.177280 4.937561 2.479101 12 Ag 2.262183 6.157060 3.186474 5.349783 5.299103 13 Ag 4.673035 8.374695 4.525634 6.973458 7.889705 14 Ag 4.926722 8.776484 5.812438 8.076314 7.511639 15 Ag 4.277015 7.607481 5.811082 7.550169 5.920835 16 Ag 5.217029 7.574218 6.635190 7.827008 6.000872 17 Ag 4.786806 6.723088 6.757643 7.623333 4.480871 18 Ag 5.547392 6.461926 7.616308 7.962808 3.929884 11 12 13 14 15 11 H 0.000000 12 Ag 3.135594 0.000000 13 Ag 5.821811 2.798654 0.000000 14 Ag 5.062696 2.733003 2.814972 0.000000 15 Ag 3.585454 3.008978 4.973869 2.788485 0.000000 16 Ag 4.452583 4.848729 7.109665 5.319272 2.729983 17 Ag 3.028380 4.852411 7.396370 5.495249 2.907017 18 Ag 3.456140 6.146843 8.620684 7.017528 5.026024 16 17 18 16 Ag 0.000000 17 Ag 2.808070 0.000000 18 Ag 5.432751 2.656465 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1482850 0.0694273 0.0601706 Leave Link 202 at Tue Jul 15 20:07:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1780.0960699434 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 20:07:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4501 LenP2D= 18719. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 20:07:31 2008, MaxMem= 1009254400 cpu: 22.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 20:07:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7588 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10202.8994937798 Leave Link 401 at Tue Jul 15 20:08:03 2008, MaxMem= 1009254400 cpu: 39.2 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 226939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119281. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 278350368 LenX= 278350368 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83802476295 DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83802476295 IErMin= 1 ErrMin= 1.60D-03 ErrMax= 1.60D-03 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 GapD= 0.049 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.01D-04 MaxDP=6.37D-03 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83833616403 Delta-E= -0.000311401074 Rises=F Damp=T DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83833616403 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.332D+01 0.432D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.328D+01 0.428D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=5.47D-03 DE=-3.11D-04 OVMax= 4.31D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.83936587849 Delta-E= -0.001029714457 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83936587849 IErMin= 3 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 2.17D-05 BMatP= 1.14D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.174D+01 0.225D+01 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.173D+01 0.225D+01 0.488D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=1.59D-03 DE=-1.03D-03 OVMax= 2.90D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.83937609255 Delta-E= -0.000010214066 Rises=F Damp=F DIIS: error= 5.90D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.83937609255 IErMin= 4 ErrMin= 5.90D-05 ErrMax= 5.90D-05 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 2.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D+00 0.608D+00 0.283D+00 0.580D+00 Coeff: -0.471D+00 0.608D+00 0.283D+00 0.580D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.87D-06 MaxDP=2.59D-04 DE=-1.02D-05 OVMax= 5.62D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.83937699183 Delta-E= -0.000000899278 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.83937699183 IErMin= 5 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 3.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.746D-01 0.116D+00 0.334D+00 0.534D+00 Coeff: -0.588D-01 0.746D-01 0.116D+00 0.334D+00 0.534D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=1.00D-04 DE=-8.99D-07 OVMax= 2.08D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.83937715184 Delta-E= -0.000000160007 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83937715184 IErMin= 6 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 8.91D-08 BMatP= 4.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01-0.321D-01 0.404D-01 0.142D+00 0.337D+00 0.488D+00 Coeff: 0.242D-01-0.321D-01 0.404D-01 0.142D+00 0.337D+00 0.488D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=4.81D-05 DE=-1.60D-07 OVMax= 8.37D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.83937717696 Delta-E= -0.000000025125 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83937717696 IErMin= 7 ErrMin= 3.04D-06 ErrMax= 3.04D-06 EMaxC= 1.00D-01 BMatC= 6.78D-09 BMatP= 8.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-01-0.298D-01-0.274D-02 0.106D-01 0.676D-01 0.244D+00 Coeff-Com: 0.688D+00 Coeff: 0.229D-01-0.298D-01-0.274D-02 0.106D-01 0.676D-01 0.244D+00 Coeff: 0.688D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=1.89D-05 DE=-2.51D-08 OVMax= 7.11D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.83937717982 Delta-E= -0.000000002856 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83937717982 IErMin= 8 ErrMin= 6.73D-07 ErrMax= 6.73D-07 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 6.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.135D-01-0.476D-02-0.511D-02 0.912D-02 0.934D-01 Coeff-Com: 0.386D+00 0.524D+00 Coeff: 0.104D-01-0.135D-01-0.476D-02-0.511D-02 0.912D-02 0.934D-01 Coeff: 0.386D+00 0.524D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=1.09D-05 DE=-2.86D-09 OVMax= 2.81D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.83937718041 Delta-E= -0.000000000593 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83937718041 IErMin= 9 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-02 0.347D-02-0.710D-03-0.463D-02-0.151D-01-0.346D-01 Coeff-Com: -0.528D-01 0.161D+00 0.946D+00 Coeff: -0.265D-02 0.347D-02-0.710D-03-0.463D-02-0.151D-01-0.346D-01 Coeff: -0.528D-01 0.161D+00 0.946D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=7.06D-06 DE=-5.93D-10 OVMax= 3.26D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.83937718060 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83937718060 IErMin=10 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 8.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.375D-02 0.428D-03-0.134D-02-0.863D-02-0.310D-01 Coeff-Com: -0.830D-01-0.105D-01 0.448D+00 0.685D+00 Coeff: -0.288D-02 0.375D-02 0.428D-03-0.134D-02-0.863D-02-0.310D-01 Coeff: -0.830D-01-0.105D-01 0.448D+00 0.685D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=2.74D-06 DE=-1.87D-10 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.83937718061 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83937718061 IErMin=11 ErrMin= 5.08D-08 ErrMax= 5.08D-08 EMaxC= 1.00D-01 BMatC= 4.73D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-03 0.100D-02 0.299D-03 0.298D-03-0.119D-02-0.731D-02 Coeff-Com: -0.246D-01-0.394D-01 0.209D-01 0.324D+00 0.727D+00 Coeff: -0.773D-03 0.100D-02 0.299D-03 0.298D-03-0.119D-02-0.731D-02 Coeff: -0.246D-01-0.394D-01 0.209D-01 0.324D+00 0.727D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=1.79D-06 DE=-1.23D-11 OVMax= 4.52D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.83937718060 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.83937718061 IErMin=12 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 8.48D-13 BMatP= 4.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-03-0.388D-03 0.419D-04 0.428D-03 0.133D-02 0.351D-02 Coeff-Com: 0.761D-02-0.132D-01-0.792D-01-0.257D-01 0.328D+00 0.777D+00 Coeff: 0.297D-03-0.388D-03 0.419D-04 0.428D-03 0.133D-02 0.351D-02 Coeff: 0.761D-02-0.132D-01-0.792D-01-0.257D-01 0.328D+00 0.777D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=8.00D-07 DE= 6.37D-12 OVMax= 3.42D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.83937718062 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.83937718062 IErMin=13 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 2.99D-13 BMatP= 8.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-03-0.425D-03-0.283D-04 0.189D-03 0.104D-02 0.354D-02 Coeff-Com: 0.926D-02-0.154D-02-0.549D-01-0.735D-01 0.590D-01 0.457D+00 Coeff-Com: 0.600D+00 Coeff: 0.326D-03-0.425D-03-0.283D-04 0.189D-03 0.104D-02 0.354D-02 Coeff: 0.926D-02-0.154D-02-0.549D-01-0.735D-01 0.590D-01 0.457D+00 Coeff: 0.600D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=3.67D-07 DE=-1.23D-11 OVMax= 1.06D-06 SCF Done: E(UB+HF-LYP) = -1268.83937718 A.U. after 13 cycles Convg = 0.5844D-08 -V/T = 3.0313 S**2 = 0.7589 KE= 6.246428815224D+02 PE=-6.329272701231D+03 EE= 2.655694372585D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 Leave Link 502 at Tue Jul 15 20:11:47 2008, MaxMem= 1009254400 cpu: 849.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4501 LenP2D= 18719. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 20:12:08 2008, MaxMem= 1009254400 cpu: 37.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 20:12:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 20:13:34 2008, MaxMem= 1009254400 cpu: 257.5 (Enter /share/apps//g03/l716.exe) Dipole =-2.25068649D+00-5.45459324D-01 1.12746596D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189385 0.000050328 -0.000462755 2 6 -0.000755731 -0.000358489 -0.000408599 3 6 0.001030258 0.000511217 0.000536631 4 6 0.000114541 -0.000081077 0.000225007 5 6 0.000423982 -0.000378822 0.000621400 6 7 -0.000818490 -0.000579200 -0.000790837 7 1 0.000181634 0.000150135 0.000371204 8 1 -0.000588285 -0.000207593 -0.000443544 9 1 -0.000220524 -0.000098824 0.000061531 10 1 0.000325801 0.000341829 0.000340494 11 1 -0.000054827 0.000309596 -0.000281192 12 47 0.001473402 0.000861193 -0.000347830 13 47 -0.000350910 0.000162677 0.000017164 14 47 -0.000431396 -0.000580547 0.000194186 15 47 -0.000433712 -0.000203239 0.000514265 16 47 0.000658406 0.000058117 -0.000091125 17 47 -0.000572855 -0.000035833 -0.000273876 18 47 0.000208092 0.000078531 0.000217875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473402 RMS 0.000465145 Leave Link 716 at Tue Jul 15 20:13:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001793871 RMS 0.000407232 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.60D+00 RLast= 1.11D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00224 0.00366 0.00561 0.01307 0.01416 Eigenvalues --- 0.01919 0.01952 0.01964 0.02017 0.02040 Eigenvalues --- 0.02088 0.02133 0.02342 0.02895 0.04698 Eigenvalues --- 0.05771 0.06181 0.06939 0.07094 0.07852 Eigenvalues --- 0.08032 0.09262 0.09310 0.10457 0.10606 Eigenvalues --- 0.13232 0.16000 0.16000 0.16007 0.16137 Eigenvalues --- 0.16162 0.22001 0.22173 0.23429 0.24309 Eigenvalues --- 0.24558 0.25139 0.34930 0.34981 0.35180 Eigenvalues --- 0.35344 0.35850 0.41109 0.42373 0.44425 Eigenvalues --- 0.46171 0.51292 0.571981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.37298199D-04. Quartic linear search produced a step of 1.43734. Iteration 1 RMS(Cart)= 0.07874934 RMS(Int)= 0.00410446 Iteration 2 RMS(Cart)= 0.00917538 RMS(Int)= 0.00104955 Iteration 3 RMS(Cart)= 0.00010297 RMS(Int)= 0.00104872 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00104872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65041 0.00069 0.00016 0.00078 0.00094 2.65135 R2 2.57375 0.00021 -0.00071 0.00020 -0.00051 2.57324 R3 2.04877 0.00076 -0.00084 0.00084 0.00000 2.04878 R4 2.65837 0.00179 -0.00136 0.00177 0.00040 2.65878 R5 2.05047 0.00024 -0.00030 0.00029 0.00000 2.05046 R6 2.65756 0.00002 -0.00006 0.00024 0.00017 2.65773 R7 2.05223 0.00039 -0.00033 0.00046 0.00013 2.05236 R8 2.65275 0.00048 -0.00005 0.00080 0.00075 2.65350 R9 2.04959 0.00055 -0.00043 0.00047 0.00004 2.04963 R10 2.57249 0.00100 -0.00182 0.00083 -0.00099 2.57151 R11 2.05060 0.00019 -0.00021 0.00103 0.00082 2.05142 R12 4.27491 -0.00024 -0.01087 -0.00740 -0.01827 4.25664 R13 5.28869 0.00028 -0.01141 -0.00186 -0.01279 5.27590 R14 5.16463 -0.00067 0.00608 -0.00684 -0.00201 5.16262 R15 5.68614 -0.00015 0.01687 0.00261 0.01907 5.70521 R16 5.31953 0.00002 -0.00575 -0.00401 -0.00997 5.30955 R17 5.26947 0.00018 -0.00414 0.00148 -0.00125 5.26823 R18 5.15892 0.00032 0.01225 0.00876 0.02110 5.18002 R19 5.49347 -0.00013 -0.00121 -0.00166 -0.00283 5.49064 R20 5.30648 -0.00023 -0.00235 -0.00520 -0.00768 5.29880 R21 5.01999 0.00019 0.00022 -0.00090 -0.00069 5.01930 A1 2.13344 -0.00041 -0.00031 -0.00121 -0.00152 2.13192 A2 2.11469 0.00026 -0.00005 0.00071 0.00066 2.11536 A3 2.03505 0.00014 0.00036 0.00050 0.00086 2.03591 A4 2.07457 0.00021 -0.00028 0.00052 0.00023 2.07480 A5 2.09001 -0.00018 0.00005 -0.00043 -0.00038 2.08963 A6 2.11861 -0.00004 0.00024 -0.00009 0.00015 2.11876 A7 2.07525 -0.00005 0.00005 0.00015 0.00019 2.07544 A8 2.10240 0.00025 -0.00011 0.00053 0.00041 2.10281 A9 2.10553 -0.00019 0.00009 -0.00068 -0.00060 2.10493 A10 2.07853 -0.00027 0.00040 -0.00055 -0.00016 2.07837 A11 2.12870 -0.00001 -0.00022 -0.00118 -0.00141 2.12729 A12 2.07592 0.00028 -0.00019 0.00180 0.00160 2.07752 A13 2.12877 0.00041 -0.00096 0.00010 -0.00087 2.12790 A14 2.10277 -0.00004 0.00033 0.00135 0.00166 2.10444 A15 2.05152 -0.00037 0.00061 -0.00126 -0.00067 2.05084 A16 2.07582 0.00010 0.00111 0.00100 0.00210 2.07792 A17 2.12649 -0.00028 -0.01054 -0.00853 -0.01908 2.10741 A18 2.08084 0.00018 0.00942 0.00748 0.01689 2.09773 A19 2.34883 -0.00075 -0.01394 -0.01538 -0.03195 2.31688 A20 2.80859 0.00086 0.02964 0.02749 0.05549 2.86407 A21 1.87836 0.00060 0.01016 0.00930 0.02427 1.90263 A22 2.05586 0.00016 0.00382 0.00618 0.00776 2.06362 A23 2.18439 0.00016 0.01005 0.00839 0.01556 2.19995 A24 2.01118 0.00078 0.02130 0.03559 0.05792 2.06910 A25 1.92338 -0.00009 0.01032 -0.00753 0.00177 1.92515 A26 2.60256 0.00028 0.00686 0.00203 0.00929 2.61185 A27 2.60955 -0.00010 0.00315 0.00559 0.00635 2.61590 A28 2.25428 0.00124 0.00097 -0.00037 0.00074 2.25502 A29 2.92569 -0.00004 -0.01317 -0.02054 -0.03336 2.89233 D1 0.00093 0.00003 0.00373 0.00156 0.00528 0.00621 D2 -3.14024 0.00000 0.00051 0.00187 0.00238 -3.13787 D3 -3.13935 0.00005 0.00189 0.00305 0.00491 -3.13444 D4 0.00266 0.00002 -0.00134 0.00336 0.00201 0.00467 D5 0.00024 -0.00003 -0.00202 -0.00162 -0.00364 -0.00340 D6 -3.13146 -0.00001 -0.00046 0.00371 0.00318 -3.12828 D7 3.14058 -0.00005 -0.00026 -0.00304 -0.00328 3.13729 D8 0.00888 -0.00003 0.00131 0.00228 0.00353 0.01241 D9 -0.00159 0.00000 -0.00135 0.00028 -0.00106 -0.00265 D10 -3.14015 -0.00005 -0.00660 -0.00082 -0.00742 3.13562 D11 3.13959 0.00003 0.00194 -0.00004 0.00189 3.14147 D12 0.00103 -0.00003 -0.00332 -0.00114 -0.00447 -0.00344 D13 0.00111 -0.00003 -0.00251 -0.00196 -0.00447 -0.00336 D14 -3.13097 -0.00013 -0.00110 -0.00966 -0.01076 3.14145 D15 3.13966 0.00003 0.00275 -0.00086 0.00190 3.14156 D16 0.00758 -0.00007 0.00417 -0.00855 -0.00439 0.00319 D17 0.00007 0.00003 0.00436 0.00196 0.00630 0.00637 D18 -3.12395 -0.00017 0.00511 -0.01106 -0.00599 -3.12994 D19 3.13244 0.00012 0.00299 0.00940 0.01240 -3.13834 D20 0.00843 -0.00007 0.00374 -0.00361 0.00011 0.00853 D21 -0.00075 0.00000 -0.00209 -0.00017 -0.00225 -0.00300 D22 3.13121 -0.00002 -0.00372 -0.00545 -0.00923 3.12198 D23 3.12376 0.00019 -0.00282 0.01251 0.00970 3.13346 D24 -0.02746 0.00017 -0.00444 0.00723 0.00272 -0.02474 D25 0.56565 -0.00041 -0.02868 -0.00728 -0.03493 0.53072 D26 3.02718 -0.00010 0.03483 0.04503 0.08150 3.10867 D27 -2.59410 0.00024 -0.02545 -0.00019 -0.02830 -2.62239 D28 -2.56602 -0.00039 -0.02707 -0.00190 -0.02795 -2.59397 D29 -0.10450 -0.00008 0.03644 0.05041 0.08847 -0.01602 D30 0.55741 0.00026 -0.02384 0.00518 -0.02132 0.53609 D31 0.83771 -0.00049 -0.03751 -0.01856 -0.05408 0.78364 D32 -0.29780 -0.00053 -0.04323 -0.02057 -0.06091 -0.35871 D33 -2.31850 0.00002 -0.03517 -0.01312 -0.04906 -2.36756 D34 2.82918 -0.00002 -0.04089 -0.01514 -0.05590 2.77328 D35 1.20517 0.00116 0.07869 0.10086 0.17873 1.38390 D36 -1.48577 0.00034 0.01999 0.05837 0.07667 -1.40910 D37 -1.02300 0.00013 0.03555 0.07288 0.10905 -0.91395 D38 -0.03043 -0.00024 0.05135 0.05187 0.10284 0.07241 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.329424 0.001800 NO RMS Displacement 0.085196 0.001200 NO Predicted change in Energy=-2.430521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 20:13:55 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003386 0.071879 -0.273927 2 6 0 0.924770 0.204494 1.120613 3 6 0 2.035842 0.712360 1.818565 4 6 0 3.188942 1.066985 1.095659 5 6 0 3.198651 0.900133 -0.298529 6 7 0 2.121864 0.411886 -0.972229 7 1 0 2.001401 0.831116 2.897565 8 1 0 0.167546 -0.308973 -0.849895 9 1 0 0.014906 -0.081779 1.637864 10 1 0 4.072396 1.463074 1.584556 11 1 0 4.079539 1.155825 -0.879144 12 47 0 2.187495 0.203509 -3.214124 13 47 0 0.226100 0.386254 -5.192546 14 47 0 2.957546 0.241958 -5.835012 15 47 0 5.029384 -0.353684 -4.067338 16 47 0 6.480023 -2.206425 -2.661316 17 47 0 6.886770 0.487295 -1.997335 18 47 0 7.082164 2.834617 -0.769826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403036 0.000000 3 C 2.419650 1.406964 0.000000 4 C 2.764536 2.423013 1.406411 0.000000 5 C 2.346444 2.769191 2.422699 1.404170 0.000000 6 N 1.361699 2.419925 2.808241 2.417430 1.360782 7 H 3.410401 2.170103 1.086061 2.170888 3.413676 8 H 1.084165 2.172542 3.413844 3.848022 3.309613 9 H 2.157695 1.085058 2.178874 3.418793 3.853570 10 H 3.848143 3.421522 2.183090 1.084619 2.150893 11 H 3.317220 3.854430 3.413355 2.168156 1.085567 12 Ag 3.172413 4.514912 5.060622 4.508072 3.163608 13 Ag 4.989571 6.354302 7.248255 6.984508 5.749047 14 Ag 5.896892 7.246675 7.723215 6.983438 5.580678 15 Ag 5.547949 6.638845 6.688916 5.662337 4.373507 16 Ag 6.394049 7.139774 6.952654 5.971708 5.099105 17 Ag 6.144666 6.734020 6.176022 4.855572 4.081494 18 Ag 6.695535 6.957357 6.055502 4.664947 4.364175 6 7 8 9 10 6 N 0.000000 7 H 3.894300 0.000000 8 H 2.086615 4.325076 0.000000 9 H 3.390511 2.523169 2.502771 0.000000 10 H 3.383300 2.532268 4.930979 4.341962 0.000000 11 H 2.096330 4.322918 4.177341 4.938444 2.482795 12 Ag 2.252515 6.146647 3.151573 5.323845 5.307230 13 Ag 4.626625 8.294546 4.398339 6.849684 7.866553 14 Ag 4.936992 8.804499 5.739252 8.037898 7.601579 15 Ag 4.315028 7.686501 5.830215 7.600543 6.013348 16 Ag 5.357436 7.757955 6.835857 8.049523 6.106499 17 Ag 4.874511 6.924239 6.862844 7.794936 4.658626 18 Ag 5.524053 6.578596 7.596085 8.015514 4.059920 11 12 13 14 15 11 H 0.000000 12 Ag 3.152597 0.000000 13 Ag 5.834952 2.791885 0.000000 14 Ag 5.162814 2.731942 2.809694 0.000000 15 Ag 3.653137 3.019067 4.988500 2.787825 0.000000 16 Ag 4.499244 4.953703 7.227771 5.336175 2.741150 17 Ag 3.094807 4.862540 7.388106 5.497887 2.905520 18 Ag 3.441809 6.070841 8.518248 7.027835 5.025212 16 17 18 16 Ag 0.000000 17 Ag 2.804005 0.000000 18 Ag 5.417787 2.656102 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1449884 0.0700361 0.0596368 Leave Link 202 at Tue Jul 15 20:14:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1774.9730494287 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 20:14:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4495 LenP2D= 18658. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 20:14:34 2008, MaxMem= 1009254400 cpu: 22.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 20:14:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7589 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10207.3068960807 Leave Link 401 at Tue Jul 15 20:15:05 2008, MaxMem= 1009254400 cpu: 39.2 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 226939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119281. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 278350368 LenX= 278350368 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83423385329 DIIS: error= 2.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83423385329 IErMin= 1 ErrMin= 2.79D-03 ErrMax= 2.79D-03 EMaxC= 1.00D-01 BMatC= 7.89D-03 BMatP= 7.89D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.086 Goal= None Shift= 0.000 Gap= 0.065 Goal= None Shift= 0.000 GapD= 0.065 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.54D-04 MaxDP=1.25D-02 OVMax= 2.07D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83680520245 Delta-E= -0.002571349161 Rises=F Damp=T DIIS: error= 1.48D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83680520245 IErMin= 2 ErrMin= 1.48D-03 ErrMax= 1.48D-03 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 7.89D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.48D-02 Coeff-Com: -0.115D+01 0.215D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.114D+01 0.214D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.93D-04 MaxDP=7.59D-03 DE=-2.57D-03 OVMax= 6.69D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.83966162023 Delta-E= -0.002856417774 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83966162023 IErMin= 3 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 5.92D-05 BMatP= 2.31D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.557D+00 0.103D+01 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.556D+00 0.103D+01 0.530D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=1.70D-03 DE=-2.86D-03 OVMax= 2.88D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.83968537326 Delta-E= -0.000023753030 Rises=F Damp=F DIIS: error= 7.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.83968537326 IErMin= 4 ErrMin= 7.89D-05 ErrMax= 7.89D-05 EMaxC= 1.00D-01 BMatC= 8.64D-06 BMatP= 5.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D+00 0.258D+00 0.286D+00 0.597D+00 Coeff: -0.141D+00 0.258D+00 0.286D+00 0.597D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=3.84D-04 DE=-2.38D-05 OVMax= 6.96D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.83968776754 Delta-E= -0.000002394283 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.83968776754 IErMin= 5 ErrMin= 3.47D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 1.84D-06 BMatP= 8.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-03-0.600D-03 0.101D+00 0.365D+00 0.536D+00 Coeff: -0.701D-03-0.600D-03 0.101D+00 0.365D+00 0.536D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=1.80D-04 DE=-2.39D-06 OVMax= 3.96D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.83968833155 Delta-E= -0.000000564008 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83968833155 IErMin= 6 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 1.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.262D-01 0.293D-01 0.151D+00 0.303D+00 0.528D+00 Coeff: 0.137D-01-0.262D-01 0.293D-01 0.151D+00 0.303D+00 0.528D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=7.94D-05 DE=-5.64D-07 OVMax= 2.16D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.83968839076 Delta-E= -0.000000059214 Rises=F Damp=F DIIS: error= 7.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83968839076 IErMin= 7 ErrMin= 7.35D-06 ErrMax= 7.35D-06 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-02-0.152D-01-0.688D-02 0.595D-02 0.508D-01 0.319D+00 Coeff-Com: 0.638D+00 Coeff: 0.820D-02-0.152D-01-0.688D-02 0.595D-02 0.508D-01 0.319D+00 Coeff: 0.638D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=3.06D-05 DE=-5.92D-08 OVMax= 1.46D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.83968840705 Delta-E= -0.000000016283 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83968840705 IErMin= 8 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 3.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-02-0.537D-02-0.688D-02-0.135D-01-0.590D-02 0.119D+00 Coeff-Com: 0.357D+00 0.553D+00 Coeff: 0.293D-02-0.537D-02-0.688D-02-0.135D-01-0.590D-02 0.119D+00 Coeff: 0.357D+00 0.553D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=1.48D-05 DE=-1.63D-08 OVMax= 5.95D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.83968840998 Delta-E= -0.000000002934 Rises=F Damp=F DIIS: error= 9.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83968840998 IErMin= 9 ErrMin= 9.79D-07 ErrMax= 9.79D-07 EMaxC= 1.00D-01 BMatC= 8.36D-10 BMatP= 5.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.252D-02-0.113D-02-0.954D-02-0.215D-01-0.492D-01 Coeff-Com: -0.298D-01 0.279D+00 0.831D+00 Coeff: -0.133D-02 0.252D-02-0.113D-02-0.954D-02-0.215D-01-0.492D-01 Coeff: -0.298D-01 0.279D+00 0.831D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=1.43D-05 DE=-2.93D-09 OVMax= 6.08D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.83968841099 Delta-E= -0.000000001006 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83968841099 IErMin=10 ErrMin= 4.22D-07 ErrMax= 4.22D-07 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 8.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.225D-02 0.368D-03-0.316D-02-0.113D-01-0.459D-01 Coeff-Com: -0.670D-01 0.713D-01 0.459D+00 0.596D+00 Coeff: -0.120D-02 0.225D-02 0.368D-03-0.316D-02-0.113D-01-0.459D-01 Coeff: -0.670D-01 0.713D-01 0.459D+00 0.596D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=5.05D-06 DE=-1.01D-09 OVMax= 2.15D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.83968841114 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83968841114 IErMin=11 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-03 0.368D-03 0.327D-03 0.704D-03-0.550D-03-0.833D-02 Coeff-Com: -0.173D-01-0.270D-01 0.137D-01 0.248D+00 0.790D+00 Coeff: -0.199D-03 0.368D-03 0.327D-03 0.704D-03-0.550D-03-0.833D-02 Coeff: -0.173D-01-0.270D-01 0.137D-01 0.248D+00 0.790D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.25D-08 MaxDP=3.35D-06 DE=-1.51D-10 OVMax= 9.68D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.83968841118 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83968841118 IErMin=12 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D-01 BMatC= 5.40D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.232D-03 0.104D-03 0.867D-03 0.174D-02 0.440D-02 Coeff-Com: 0.412D-02-0.231D-01-0.698D-01-0.293D-02 0.374D+00 0.710D+00 Coeff: 0.122D-03-0.232D-03 0.104D-03 0.867D-03 0.174D-02 0.440D-02 Coeff: 0.412D-02-0.231D-01-0.698D-01-0.293D-02 0.374D+00 0.710D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.29D-06 DE=-4.05D-11 OVMax= 6.69D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.83968841120 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.83968841120 IErMin=13 ErrMin= 4.08D-08 ErrMax= 4.08D-08 EMaxC= 1.00D-01 BMatC= 1.79D-12 BMatP= 5.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.236D-03-0.239D-04 0.314D-03 0.120D-02 0.475D-02 Coeff-Com: 0.688D-02-0.807D-02-0.466D-01-0.655D-01 0.173D-01 0.410D+00 Coeff-Com: 0.680D+00 Coeff: 0.126D-03-0.236D-03-0.239D-04 0.314D-03 0.120D-02 0.475D-02 Coeff: 0.688D-02-0.807D-02-0.466D-01-0.655D-01 0.173D-01 0.410D+00 Coeff: 0.680D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=8.69D-07 DE=-2.09D-11 OVMax= 2.73D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.83968841119 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.83968841120 IErMin=14 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 1.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-05-0.481D-05-0.286D-04-0.104D-03-0.116D-03 0.337D-04 Coeff-Com: 0.916D-03 0.314D-02 0.377D-02-0.135D-01-0.911D-01-0.383D-01 Coeff-Com: 0.136D+00 0.999D+00 Coeff: 0.293D-05-0.481D-05-0.286D-04-0.104D-03-0.116D-03 0.337D-04 Coeff: 0.916D-03 0.314D-02 0.377D-02-0.135D-01-0.911D-01-0.383D-01 Coeff: 0.136D+00 0.999D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=8.70D-09 MaxDP=4.79D-07 DE= 1.05D-11 OVMax= 1.36D-06 SCF Done: E(UB+HF-LYP) = -1268.83968841 A.U. after 14 cycles Convg = 0.8697D-08 -V/T = 3.0313 S**2 = 0.7590 KE= 6.246385826108D+02 PE=-6.319022834733D+03 EE= 2.650571514282D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Leave Link 502 at Tue Jul 15 20:19:02 2008, MaxMem= 1009254400 cpu: 898.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4495 LenP2D= 18658. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 20:19:22 2008, MaxMem= 1009254400 cpu: 36.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 20:19:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 20:20:47 2008, MaxMem= 1009254400 cpu: 255.1 (Enter /share/apps//g03/l716.exe) Dipole =-2.27205452D+00-5.69074965D-01 1.20477463D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074727 -0.000123925 0.000843313 2 6 -0.000791507 -0.000315316 -0.000747859 3 6 0.000842453 0.000715480 0.000419992 4 6 0.000023947 -0.000128257 0.000008872 5 6 0.000757542 0.000366165 0.000647325 6 7 -0.001191618 -0.000529162 -0.000780308 7 1 0.000171723 -0.000053288 0.000347816 8 1 -0.000523457 -0.000213956 -0.000434034 9 1 -0.000221898 -0.000037400 0.000100825 10 1 0.000392330 0.000070051 0.000317960 11 1 -0.000032552 0.000099369 -0.000214075 12 47 0.002346127 0.000570663 -0.001134484 13 47 -0.000994146 0.000150982 -0.000395063 14 47 -0.000197764 -0.000403652 0.000461088 15 47 -0.000294956 -0.000686751 0.000888583 16 47 0.000294612 0.000405121 -0.000573600 17 47 -0.000887696 -0.000097725 -0.000007159 18 47 0.000232135 0.000211601 0.000250808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346127 RMS 0.000600824 Leave Link 716 at Tue Jul 15 20:20:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001551004 RMS 0.000445414 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.28D+00 RLast= 3.20D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00341 0.00405 0.01152 0.01416 Eigenvalues --- 0.01921 0.01952 0.01962 0.02020 0.02044 Eigenvalues --- 0.02088 0.02138 0.02303 0.02833 0.04935 Eigenvalues --- 0.05877 0.05978 0.06884 0.07046 0.07856 Eigenvalues --- 0.08404 0.09160 0.09373 0.10355 0.10916 Eigenvalues --- 0.12695 0.16000 0.16001 0.16009 0.16124 Eigenvalues --- 0.16159 0.21999 0.22239 0.23565 0.24174 Eigenvalues --- 0.24462 0.27523 0.34933 0.34981 0.35180 Eigenvalues --- 0.35354 0.36036 0.41112 0.42377 0.44501 Eigenvalues --- 0.46064 0.51444 0.591521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.65056588D-04. Quartic linear search produced a step of 0.65105. Iteration 1 RMS(Cart)= 0.06529204 RMS(Int)= 0.00376050 Iteration 2 RMS(Cart)= 0.00784978 RMS(Int)= 0.00129563 Iteration 3 RMS(Cart)= 0.00012991 RMS(Int)= 0.00129493 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00129493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65135 0.00024 0.00061 -0.00044 0.00017 2.65153 R2 2.57324 0.00061 -0.00033 0.00093 0.00060 2.57384 R3 2.04878 0.00071 0.00000 0.00053 0.00053 2.04930 R4 2.65878 0.00155 0.00026 0.00062 0.00088 2.65966 R5 2.05046 0.00024 0.00000 0.00025 0.00024 2.05071 R6 2.65773 0.00004 0.00011 -0.00001 0.00011 2.65784 R7 2.05236 0.00034 0.00009 0.00024 0.00032 2.05268 R8 2.65350 0.00023 0.00049 -0.00019 0.00030 2.65380 R9 2.04963 0.00049 0.00003 0.00040 0.00043 2.05006 R10 2.57151 0.00130 -0.00064 0.00065 0.00001 2.57151 R11 2.05142 0.00011 0.00053 -0.00019 0.00035 2.05177 R12 4.25664 0.00052 -0.01190 0.00286 -0.00903 4.24760 R13 5.27590 0.00086 -0.00833 0.00924 0.00144 5.27734 R14 5.16262 -0.00080 -0.00131 -0.00795 -0.01055 5.15208 R15 5.70521 -0.00094 0.01241 -0.00754 0.00445 5.70966 R16 5.30955 0.00036 -0.00649 0.00174 -0.00508 5.30448 R17 5.26823 0.00026 -0.00081 0.00157 0.00227 5.27050 R18 5.18002 -0.00036 0.01374 0.00019 0.01395 5.19397 R19 5.49064 -0.00019 -0.00184 -0.00190 -0.00387 5.48676 R20 5.29880 -0.00008 -0.00500 -0.00354 -0.00843 5.29037 R21 5.01930 0.00032 -0.00045 0.00350 0.00306 5.02236 A1 2.13192 -0.00018 -0.00099 0.00043 -0.00056 2.13136 A2 2.11536 0.00015 0.00043 -0.00007 0.00036 2.11572 A3 2.03591 0.00002 0.00056 -0.00036 0.00020 2.03611 A4 2.07480 0.00015 0.00015 -0.00020 -0.00005 2.07475 A5 2.08963 -0.00009 -0.00025 0.00035 0.00010 2.08972 A6 2.11876 -0.00006 0.00010 -0.00014 -0.00004 2.11872 A7 2.07544 0.00002 0.00012 0.00008 0.00020 2.07564 A8 2.10281 0.00013 0.00027 -0.00002 0.00024 2.10305 A9 2.10493 -0.00015 -0.00039 -0.00004 -0.00043 2.10450 A10 2.07837 -0.00017 -0.00010 0.00013 0.00003 2.07840 A11 2.12729 -0.00001 -0.00092 -0.00025 -0.00117 2.12612 A12 2.07752 0.00018 0.00104 0.00011 0.00114 2.07866 A13 2.12790 0.00035 -0.00057 0.00018 -0.00039 2.12750 A14 2.10444 0.00000 0.00108 0.00069 0.00176 2.10620 A15 2.05084 -0.00034 -0.00044 -0.00092 -0.00138 2.04946 A16 2.07792 -0.00018 0.00137 -0.00058 0.00079 2.07871 A17 2.10741 0.00099 -0.01242 -0.00063 -0.01306 2.09436 A18 2.09773 -0.00081 0.01100 0.00129 0.01228 2.11001 A19 2.31688 -0.00002 -0.02080 -0.00938 -0.03327 2.28361 A20 2.86407 -0.00002 0.03612 0.01502 0.04905 2.91312 A21 1.90263 -0.00020 0.01580 0.00584 0.02688 1.92951 A22 2.06362 0.00023 0.00505 0.00361 0.00643 2.07006 A23 2.19995 0.00000 0.01013 0.00353 0.01075 2.21070 A24 2.06910 0.00102 0.03771 0.02402 0.06338 2.13248 A25 1.92515 -0.00075 0.00115 -0.00624 -0.00648 1.91867 A26 2.61185 0.00058 0.00605 0.00063 0.00730 2.61916 A27 2.61590 -0.00058 0.00413 0.00280 0.00387 2.61977 A28 2.25502 0.00131 0.00048 0.00630 0.00708 2.26210 A29 2.89233 0.00023 -0.02172 -0.00548 -0.02641 2.86592 D1 0.00621 -0.00009 0.00344 -0.00473 -0.00131 0.00491 D2 -3.13787 -0.00003 0.00155 -0.00180 -0.00025 -3.13812 D3 -3.13444 -0.00003 0.00320 -0.00344 -0.00025 -3.13469 D4 0.00467 0.00002 0.00131 -0.00050 0.00080 0.00547 D5 -0.00340 0.00004 -0.00237 0.00328 0.00091 -0.00248 D6 -3.12828 -0.00001 0.00207 -0.00205 -0.00002 -3.12830 D7 3.13729 -0.00001 -0.00214 0.00203 -0.00010 3.13720 D8 0.01241 -0.00006 0.00230 -0.00329 -0.00102 0.01139 D9 -0.00265 0.00003 -0.00069 0.00089 0.00020 -0.00244 D10 3.13562 0.00013 -0.00483 0.00706 0.00224 3.13786 D11 3.14147 -0.00003 0.00123 -0.00210 -0.00087 3.14060 D12 -0.00344 0.00007 -0.00291 0.00408 0.00117 -0.00228 D13 -0.00336 0.00007 -0.00291 0.00411 0.00121 -0.00215 D14 3.14145 0.00007 -0.00700 0.00846 0.00145 -3.14028 D15 3.14156 -0.00004 0.00124 -0.00207 -0.00083 3.14073 D16 0.00319 -0.00004 -0.00286 0.00228 -0.00058 0.00260 D17 0.00637 -0.00012 0.00410 -0.00575 -0.00165 0.00472 D18 -3.12994 -0.00007 -0.00390 0.00436 0.00045 -3.12949 D19 -3.13834 -0.00011 0.00807 -0.00997 -0.00190 -3.14024 D20 0.00853 -0.00006 0.00007 0.00014 0.00020 0.00874 D21 -0.00300 0.00006 -0.00147 0.00205 0.00059 -0.00241 D22 3.12198 0.00013 -0.00601 0.00733 0.00128 3.12326 D23 3.13346 0.00001 0.00632 -0.00776 -0.00143 3.13203 D24 -0.02474 0.00008 0.00177 -0.00248 -0.00075 -0.02549 D25 0.53072 -0.00028 -0.02274 0.00216 -0.01898 0.51174 D26 3.10867 -0.00003 0.05306 0.03770 0.09248 -3.08203 D27 -2.62239 0.00029 -0.01842 0.00959 -0.01214 -2.63454 D28 -2.59397 -0.00034 -0.01820 -0.00320 -0.01981 -2.61379 D29 -0.01602 -0.00009 0.05760 0.03233 0.09165 0.07563 D30 0.53609 0.00023 -0.01388 0.00423 -0.01297 0.52312 D31 0.78364 -0.00022 -0.03521 -0.00831 -0.04144 0.74220 D32 -0.35871 -0.00011 -0.03966 -0.00879 -0.04375 -0.40246 D33 -2.36756 0.00025 -0.03194 -0.00222 -0.03586 -2.40342 D34 2.77328 0.00036 -0.03639 -0.00270 -0.03818 2.73510 D35 1.38390 0.00100 0.11636 0.06000 0.17513 1.55904 D36 -1.40910 0.00060 0.04991 0.03220 0.07943 -1.32967 D37 -0.91395 0.00057 0.07100 0.03497 0.10701 -0.80693 D38 0.07241 -0.00056 0.06695 0.01967 0.08615 0.15856 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.324919 0.001800 NO RMS Displacement 0.071299 0.001200 NO Predicted change in Energy=-1.211877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 20:21:09 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994748 0.107801 -0.284603 2 6 0 0.888622 0.237674 1.108464 3 6 0 1.997430 0.713345 1.833128 4 6 0 3.175474 1.039741 1.137552 5 6 0 3.211476 0.879176 -0.257105 6 7 0 2.137312 0.421808 -0.956196 7 1 0 1.943099 0.827418 2.911988 8 1 0 0.162165 -0.248811 -0.880969 9 1 0 -0.039612 -0.026841 1.604492 10 1 0 4.058004 1.409076 1.649042 11 1 0 4.111016 1.112590 -0.818532 12 47 0 2.220489 0.210794 -3.192457 13 47 0 0.213851 0.424354 -5.122917 14 47 0 2.914345 0.124344 -5.827630 15 47 0 5.039761 -0.391382 -4.096935 16 47 0 6.651963 -2.179638 -2.771276 17 47 0 6.937010 0.522805 -2.098223 18 47 0 7.041572 2.836270 -0.794221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403127 0.000000 3 C 2.420091 1.407429 0.000000 4 C 2.765249 2.423603 1.406467 0.000000 5 C 2.347266 2.769830 2.422908 1.404331 0.000000 6 N 1.362017 2.419908 2.808004 2.417312 1.360787 7 H 3.411072 2.170810 1.086233 2.170818 3.413884 8 H 1.084445 2.173074 3.414713 3.849003 3.310568 9 H 2.157941 1.085187 2.179378 3.419417 3.854347 10 H 3.849134 3.421899 2.182635 1.084845 2.151929 11 H 3.317500 3.855207 3.414374 2.169518 1.085751 12 Ag 3.157319 4.502501 5.055573 4.510890 3.169397 13 Ag 4.911139 6.270588 7.186879 6.952941 5.733127 14 Ag 5.866027 7.226742 7.737886 7.029929 5.629281 15 Ag 5.580787 6.687589 6.755876 5.737903 4.438608 16 Ag 6.589386 7.356078 7.157833 6.142419 5.245412 17 Ag 6.226710 6.851798 6.315955 4.988649 4.170889 18 Ag 6.653445 6.944905 6.070680 4.680382 4.334553 6 7 8 9 10 6 N 0.000000 7 H 3.894237 0.000000 8 H 2.087246 4.326259 0.000000 9 H 3.390783 2.523975 2.503498 0.000000 10 H 3.383935 2.531043 4.932252 4.342154 0.000000 11 H 2.095624 4.324114 4.177408 4.939339 2.485887 12 Ag 2.247735 6.141776 3.129044 5.308037 5.315303 13 Ag 4.589257 8.228758 4.295340 6.747285 7.848988 14 Ag 4.941977 8.821482 5.673024 7.999073 7.671969 15 Ag 4.353129 7.758852 5.844118 7.644553 6.100963 16 Ag 5.517618 7.969647 7.029854 8.280041 6.256732 17 Ag 4.934727 7.080547 6.926444 7.917416 4.807925 18 Ag 5.468786 6.615580 7.539993 8.005898 4.111945 11 12 13 14 15 11 H 0.000000 12 Ag 3.165888 0.000000 13 Ag 5.847161 2.792648 0.000000 14 Ag 5.244017 2.726361 2.807008 0.000000 15 Ag 3.724571 3.021421 5.000746 2.789026 0.000000 16 Ag 4.594386 5.052674 7.332140 5.349712 2.748532 17 Ag 3.157799 4.851831 7.372878 5.499916 2.903471 18 Ag 3.399974 5.990617 8.436392 7.051507 5.033181 16 17 18 16 Ag 0.000000 17 Ag 2.799544 0.000000 18 Ag 5.405541 2.657720 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1424920 0.0708344 0.0589435 Leave Link 202 at Tue Jul 15 20:21:21 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1771.0268348729 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 20:21:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4489 LenP2D= 18619. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 218866 NUsed= 226940 NTot= 226972 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 20:21:48 2008, MaxMem= 1009254400 cpu: 22.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 20:21:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7590 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10210.6263419380 Leave Link 401 at Tue Jul 15 20:22:19 2008, MaxMem= 1009254400 cpu: 38.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 226939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119281. IEnd= 434903 IEndB= 434903 NGot=1009254400 MDV= 278350368 LenX= 278350368 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83666779718 DIIS: error= 1.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83666779718 IErMin= 1 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D-01 BMatC= 4.66D-03 BMatP= 4.66D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.085 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 GapD= 0.057 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.55D-04 MaxDP=1.03D-02 OVMax= 1.61D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83819285686 Delta-E= -0.001525059678 Rises=F Damp=T DIIS: error= 1.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83819285686 IErMin= 2 ErrMin= 1.04D-03 ErrMax= 1.04D-03 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 4.66D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 Coeff-Com: -0.114D+01 0.214D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.113D+01 0.213D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.33D-04 MaxDP=5.78D-03 DE=-1.53D-03 OVMax= 5.85D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.83988312986 Delta-E= -0.001690272995 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83988312986 IErMin= 3 ErrMin= 1.02D-04 ErrMax= 1.02D-04 EMaxC= 1.00D-01 BMatC= 4.41D-05 BMatP= 1.35D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.566D+00 0.105D+01 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.565D+00 0.105D+01 0.518D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=9.31D-04 DE=-1.69D-03 OVMax= 2.06D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.83989962615 Delta-E= -0.000016496297 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.83989962615 IErMin= 4 ErrMin= 3.40D-05 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 4.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D+00 0.225D+00 0.243D+00 0.656D+00 Coeff: -0.123D+00 0.225D+00 0.243D+00 0.656D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=3.74D-04 DE=-1.65D-05 OVMax= 8.22D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.83990072406 Delta-E= -0.000001097903 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.83990072406 IErMin= 5 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 8.44D-07 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-02-0.186D-01 0.674D-01 0.375D+00 0.567D+00 Coeff: 0.907D-02-0.186D-01 0.674D-01 0.375D+00 0.567D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=2.07D-04 DE=-1.10D-06 OVMax= 5.13D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.83990108646 Delta-E= -0.000000362400 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83990108646 IErMin= 6 ErrMin= 8.42D-06 ErrMax= 8.42D-06 EMaxC= 1.00D-01 BMatC= 8.42D-08 BMatP= 8.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-01-0.316D-01 0.126D-01 0.132D+00 0.295D+00 0.575D+00 Coeff: 0.167D-01-0.316D-01 0.126D-01 0.132D+00 0.295D+00 0.575D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=7.31D-05 DE=-3.62D-07 OVMax= 2.27D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.83990112274 Delta-E= -0.000000036282 Rises=F Damp=F DIIS: error= 5.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83990112274 IErMin= 7 ErrMin= 5.57D-06 ErrMax= 5.57D-06 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 8.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-02-0.154D-01-0.944D-02-0.109D-01 0.460D-01 0.373D+00 Coeff-Com: 0.608D+00 Coeff: 0.830D-02-0.154D-01-0.944D-02-0.109D-01 0.460D-01 0.373D+00 Coeff: 0.608D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.47D-07 MaxDP=2.94D-05 DE=-3.63D-08 OVMax= 1.42D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.83990113546 Delta-E= -0.000000012721 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83990113546 IErMin= 8 ErrMin= 2.14D-06 ErrMax= 2.14D-06 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-02-0.403D-02-0.703D-02-0.256D-01-0.195D-01 0.130D+00 Coeff-Com: 0.339D+00 0.585D+00 Coeff: 0.223D-02-0.403D-02-0.703D-02-0.256D-01-0.195D-01 0.130D+00 Coeff: 0.339D+00 0.585D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=1.71D-05 DE=-1.27D-08 OVMax= 6.58D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.83990113779 Delta-E= -0.000000002330 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83990113779 IErMin= 9 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 9.84D-10 BMatP= 3.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.324D-02-0.818D-03-0.119D-01-0.310D-01-0.521D-01 Coeff-Com: -0.113D-01 0.366D+00 0.740D+00 Coeff: -0.170D-02 0.324D-02-0.818D-03-0.119D-01-0.310D-01-0.521D-01 Coeff: -0.113D-01 0.366D+00 0.740D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=1.31D-05 DE=-2.33D-09 OVMax= 5.31D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.83990113859 Delta-E= -0.000000000801 Rises=F Damp=F DIIS: error= 2.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83990113859 IErMin=10 ErrMin= 2.78D-07 ErrMax= 2.78D-07 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 9.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.226D-02 0.394D-03-0.331D-02-0.146D-01-0.438D-01 Coeff-Com: -0.457D-01 0.126D+00 0.391D+00 0.589D+00 Coeff: -0.120D-02 0.226D-02 0.394D-03-0.331D-02-0.146D-01-0.438D-01 Coeff: -0.457D-01 0.126D+00 0.391D+00 0.589D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.51D-08 MaxDP=2.73D-06 DE=-8.01D-10 OVMax= 1.25D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.83990113868 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83990113868 IErMin=11 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-03 0.462D-03 0.388D-03 0.828D-03-0.108D-02-0.119D-01 Coeff-Com: -0.195D-01-0.958D-02 0.491D-01 0.291D+00 0.701D+00 Coeff: -0.249D-03 0.462D-03 0.388D-03 0.828D-03-0.108D-02-0.119D-01 Coeff: -0.195D-01-0.958D-02 0.491D-01 0.291D+00 0.701D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=2.00D-06 DE=-9.19D-11 OVMax= 5.88D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.83990113869 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83990113869 IErMin=12 ErrMin= 6.34D-08 ErrMax= 6.34D-08 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.228D-03 0.960D-04 0.941D-03 0.217D-02 0.356D-02 Coeff-Com: 0.679D-03-0.263D-01-0.523D-01 0.860D-02 0.311D+00 0.752D+00 Coeff: 0.119D-03-0.228D-03 0.960D-04 0.941D-03 0.217D-02 0.356D-02 Coeff: 0.679D-03-0.263D-01-0.523D-01 0.860D-02 0.311D+00 0.752D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.03D-06 DE=-9.55D-12 OVMax= 4.39D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.83990113868 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.83990113869 IErMin=13 ErrMin= 3.63D-08 ErrMax= 3.63D-08 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 3.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-03-0.246D-03-0.355D-04 0.374D-03 0.153D-02 0.484D-02 Coeff-Com: 0.438D-02-0.130D-01-0.415D-01-0.634D-01 0.146D-01 0.453D+00 Coeff-Com: 0.639D+00 Coeff: 0.131D-03-0.246D-03-0.355D-04 0.374D-03 0.153D-02 0.484D-02 Coeff: 0.438D-02-0.130D-01-0.415D-01-0.634D-01 0.146D-01 0.453D+00 Coeff: 0.639D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=7.08D-07 DE= 1.32D-11 OVMax= 1.82D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.83990113870 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.83990113870 IErMin=14 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.235D-04-0.327D-04-0.106D-03-0.477D-04 0.694D-03 Coeff-Com: 0.141D-02 0.186D-02-0.228D-02-0.214D-01-0.698D-01-0.358D-01 Coeff-Com: 0.193D+00 0.933D+00 Coeff: 0.129D-04-0.235D-04-0.327D-04-0.106D-03-0.477D-04 0.694D-03 Coeff: 0.141D-02 0.186D-02-0.228D-02-0.214D-01-0.698D-01-0.358D-01 Coeff: 0.193D+00 0.933D+00 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.05D-09 MaxDP=3.27D-07 DE=-2.50D-11 OVMax= 1.22D-06 SCF Done: E(UB+HF-LYP) = -1268.83990114 A.U. after 14 cycles Convg = 0.7047D-08 -V/T = 3.0313 S**2 = 0.7590 KE= 6.246329468207D+02 PE=-6.311126237584D+03 EE= 2.646626554752D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Leave Link 502 at Tue Jul 15 20:26:16 2008, MaxMem= 1009254400 cpu: 896.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4489 LenP2D= 18619. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 20:26:35 2008, MaxMem= 1009254400 cpu: 35.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 20:26:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 20:28:00 2008, MaxMem= 1009254400 cpu: 253.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.27247317D+00-5.87634926D-01 1.24607737D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111466 0.000116460 0.001174618 2 6 -0.000557341 -0.000268966 -0.000670419 3 6 0.000675857 0.000454245 0.000347564 4 6 0.000018937 -0.000076632 0.000039447 5 6 0.000908228 -0.000067964 0.000430120 6 7 -0.001514295 -0.000501039 -0.000430681 7 1 0.000094760 -0.000026176 0.000224379 8 1 -0.000341180 -0.000141107 -0.000338581 9 1 -0.000143457 0.000012400 0.000065695 10 1 0.000243494 0.000094250 0.000189544 11 1 -0.000036377 0.000332792 -0.000185950 12 47 0.002723324 0.000357122 -0.001335695 13 47 -0.001240174 0.000161543 -0.000563886 14 47 0.000016248 -0.000267846 0.000423539 15 47 -0.000168791 -0.000975384 0.001041615 16 47 -0.000031920 0.000543718 -0.000890019 17 47 -0.000997031 0.000044159 0.000265618 18 47 0.000238253 0.000208424 0.000213092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723324 RMS 0.000655294 Leave Link 716 at Tue Jul 15 20:28:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001784425 RMS 0.000524435 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.76D+00 RLast= 3.01D-01 DXMaxT set to 9.02D-01 Eigenvalues --- 0.00100 0.00311 0.00328 0.01031 0.01415 Eigenvalues --- 0.01921 0.01952 0.01966 0.02018 0.02048 Eigenvalues --- 0.02089 0.02135 0.02347 0.02516 0.04308 Eigenvalues --- 0.05805 0.06289 0.06776 0.07033 0.07896 Eigenvalues --- 0.08471 0.08899 0.09377 0.09932 0.10931 Eigenvalues --- 0.12267 0.16000 0.16002 0.16009 0.16130 Eigenvalues --- 0.16162 0.22002 0.22178 0.23446 0.24053 Eigenvalues --- 0.24163 0.27415 0.34931 0.34981 0.35179 Eigenvalues --- 0.35361 0.35831 0.41106 0.42310 0.44447 Eigenvalues --- 0.45978 0.51336 0.562931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.92046175D-04. Quartic linear search produced a step of 1.30435. Iteration 1 RMS(Cart)= 0.08390358 RMS(Int)= 0.01633435 Iteration 2 RMS(Cart)= 0.04013381 RMS(Int)= 0.00302731 Iteration 3 RMS(Cart)= 0.00129092 RMS(Int)= 0.00275780 Iteration 4 RMS(Cart)= 0.00002060 RMS(Int)= 0.00275780 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00275780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65153 0.00008 0.00022 0.00004 0.00027 2.65179 R2 2.57384 0.00051 0.00078 0.00056 0.00134 2.57518 R3 2.04930 0.00049 0.00069 0.00058 0.00127 2.05058 R4 2.65966 0.00113 0.00115 0.00132 0.00247 2.66212 R5 2.05071 0.00015 0.00032 0.00006 0.00037 2.05108 R6 2.65784 -0.00002 0.00014 -0.00035 -0.00021 2.65763 R7 2.05268 0.00022 0.00042 0.00023 0.00065 2.05334 R8 2.65380 0.00013 0.00040 0.00002 0.00042 2.65422 R9 2.05006 0.00032 0.00056 0.00047 0.00103 2.05109 R10 2.57151 0.00116 0.00001 0.00104 0.00106 2.57257 R11 2.05177 0.00014 0.00045 0.00016 0.00062 2.05239 R12 4.24760 0.00087 -0.01178 0.00555 -0.00624 4.24137 R13 5.27734 0.00109 0.00188 0.01760 0.02034 5.29768 R14 5.15208 -0.00065 -0.01375 -0.00903 -0.02533 5.12675 R15 5.70966 -0.00131 0.00580 -0.01961 -0.01399 5.69567 R16 5.30448 0.00050 -0.00662 0.00291 -0.00435 5.30012 R17 5.27050 0.00023 0.00296 0.00213 0.00756 5.27805 R18 5.19397 -0.00083 0.01819 -0.00366 0.01397 5.20794 R19 5.48676 -0.00019 -0.00505 -0.00363 -0.00972 5.47704 R20 5.29037 0.00012 -0.01100 -0.00272 -0.01208 5.27829 R21 5.02236 0.00029 0.00399 0.00498 0.00897 5.03133 A1 2.13136 -0.00009 -0.00073 -0.00033 -0.00105 2.13030 A2 2.11572 0.00012 0.00047 0.00070 0.00117 2.11689 A3 2.03611 -0.00003 0.00025 -0.00037 -0.00012 2.03599 A4 2.07475 0.00016 -0.00007 0.00053 0.00046 2.07520 A5 2.08972 -0.00007 0.00012 -0.00020 -0.00007 2.08965 A6 2.11872 -0.00009 -0.00005 -0.00034 -0.00039 2.11832 A7 2.07564 0.00002 0.00026 -0.00017 0.00009 2.07573 A8 2.10305 0.00008 0.00031 0.00044 0.00075 2.10380 A9 2.10450 -0.00010 -0.00057 -0.00028 -0.00085 2.10364 A10 2.07840 -0.00013 0.00004 -0.00036 -0.00032 2.07808 A11 2.12612 0.00002 -0.00153 0.00036 -0.00117 2.12495 A12 2.07866 0.00011 0.00149 0.00001 0.00149 2.08015 A13 2.12750 0.00030 -0.00051 0.00087 0.00035 2.12786 A14 2.10620 -0.00006 0.00230 -0.00041 0.00188 2.10807 A15 2.04946 -0.00024 -0.00180 -0.00040 -0.00221 2.04726 A16 2.07871 -0.00026 0.00103 -0.00057 0.00046 2.07917 A17 2.09436 0.00178 -0.01703 0.00280 -0.01423 2.08013 A18 2.11001 -0.00152 0.01602 -0.00220 0.01381 2.12382 A19 2.28361 0.00043 -0.04339 -0.01513 -0.06341 2.22020 A20 2.91312 -0.00050 0.06398 0.01775 0.07761 2.99073 A21 1.92951 -0.00066 0.03506 0.01141 0.05436 1.98386 A22 2.07006 0.00023 0.00839 0.00374 0.00906 2.07912 A23 2.21070 -0.00009 0.01402 0.00160 0.01166 2.22236 A24 2.13248 0.00109 0.08267 0.03761 0.12387 2.25635 A25 1.91867 -0.00109 -0.00846 -0.01394 -0.02461 1.89406 A26 2.61916 0.00068 0.00952 0.00136 0.01024 2.62939 A27 2.61977 -0.00079 0.00505 0.00147 0.00085 2.62062 A28 2.26210 0.00132 0.00923 0.01435 0.02433 2.28643 A29 2.86592 0.00037 -0.03445 -0.00069 -0.03330 2.83262 D1 0.00491 -0.00003 -0.00170 0.00255 0.00085 0.00576 D2 -3.13812 -0.00003 -0.00033 -0.00195 -0.00228 -3.14040 D3 -3.13469 -0.00001 -0.00033 0.00065 0.00033 -3.13436 D4 0.00547 -0.00001 0.00104 -0.00385 -0.00280 0.00267 D5 -0.00248 0.00001 0.00119 -0.00174 -0.00056 -0.00304 D6 -3.12830 -0.00002 -0.00002 -0.00382 -0.00381 -3.13211 D7 3.13720 -0.00001 -0.00012 0.00007 -0.00006 3.13714 D8 0.01139 -0.00004 -0.00133 -0.00200 -0.00331 0.00808 D9 -0.00244 0.00002 0.00026 0.00006 0.00032 -0.00212 D10 3.13786 0.00005 0.00292 -0.00613 -0.00321 3.13465 D11 3.14060 0.00002 -0.00113 0.00464 0.00351 -3.13907 D12 -0.00228 0.00004 0.00152 -0.00154 -0.00002 -0.00230 D13 -0.00215 0.00001 0.00158 -0.00330 -0.00173 -0.00387 D14 -3.14028 -0.00003 0.00190 -0.00400 -0.00210 3.14081 D15 3.14073 -0.00001 -0.00108 0.00289 0.00181 -3.14065 D16 0.00260 -0.00005 -0.00076 0.00219 0.00143 0.00404 D17 0.00472 -0.00004 -0.00216 0.00423 0.00208 0.00680 D18 -3.12949 -0.00016 0.00058 -0.00596 -0.00537 -3.13486 D19 -3.14024 0.00000 -0.00248 0.00491 0.00244 -3.13780 D20 0.00874 -0.00012 0.00027 -0.00528 -0.00501 0.00372 D21 -0.00241 0.00003 0.00077 -0.00170 -0.00093 -0.00334 D22 3.12326 0.00008 0.00167 0.00044 0.00214 3.12540 D23 3.13203 0.00014 -0.00187 0.00817 0.00629 3.13831 D24 -0.02549 0.00020 -0.00097 0.01031 0.00936 -0.01613 D25 0.51174 -0.00024 -0.02476 0.00957 -0.01114 0.50060 D26 -3.08203 -0.00008 0.12063 0.02098 0.14391 -2.93812 D27 -2.63454 0.00036 -0.01584 0.01453 -0.00767 -2.64220 D28 -2.61379 -0.00028 -0.02584 0.00744 -0.01434 -2.62813 D29 0.07563 -0.00011 0.11955 0.01885 0.14070 0.21633 D30 0.52312 0.00033 -0.01692 0.01241 -0.01087 0.51225 D31 0.74220 -0.00017 -0.05405 -0.00150 -0.05458 0.68763 D32 -0.40246 0.00013 -0.05707 0.00138 -0.04197 -0.44443 D33 -2.40342 0.00035 -0.04678 0.00271 -0.05165 -2.45507 D34 2.73510 0.00065 -0.04980 0.00560 -0.03904 2.69606 D35 1.55904 0.00098 0.22844 0.08399 0.30990 1.86894 D36 -1.32967 0.00066 0.10361 0.04265 0.13858 -1.19110 D37 -0.80693 0.00074 0.13958 0.04432 0.18602 -0.62091 D38 0.15856 -0.00072 0.11237 0.01747 0.12899 0.28755 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.569064 0.001800 NO RMS Displacement 0.118496 0.001200 NO Predicted change in Energy=-2.014065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 20:28:22 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990820 0.149116 -0.296423 2 6 0 0.843019 0.285598 1.092350 3 6 0 1.938984 0.739269 1.852336 4 6 0 3.145757 1.037969 1.194827 5 6 0 3.223689 0.870795 -0.197561 6 7 0 2.162491 0.435320 -0.930696 7 1 0 1.852039 0.860806 2.928590 8 1 0 0.170203 -0.190677 -0.919809 9 1 0 -0.107357 0.045905 1.558603 10 1 0 4.018319 1.391222 1.735123 11 1 0 4.143645 1.087154 -0.732754 12 47 0 2.286298 0.200157 -3.159340 13 47 0 0.195321 0.453108 -5.009458 14 47 0 2.839483 -0.039585 -5.804457 15 47 0 5.054546 -0.455696 -4.154810 16 47 0 6.953099 -2.125297 -3.057974 17 47 0 6.983620 0.544212 -2.236699 18 47 0 6.964749 2.731147 -0.718248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403269 0.000000 3 C 2.421665 1.408736 0.000000 4 C 2.767244 2.424699 1.406357 0.000000 5 C 2.348679 2.770183 2.422776 1.404552 0.000000 6 N 1.362728 2.419945 2.808488 2.418232 1.361347 7 H 3.413050 2.172732 1.086579 2.170490 3.413846 8 H 1.085118 2.174466 3.417334 3.851647 3.312422 9 H 2.158186 1.085384 2.180492 3.420420 3.854922 10 H 3.851721 3.423170 2.182296 1.085390 2.153497 11 H 3.318223 3.855857 3.415296 2.171122 1.086077 12 Ag 3.142795 4.490792 5.052540 4.516566 3.178142 13 Ag 4.789355 6.138373 7.085652 6.894947 5.700861 14 Ag 5.813054 7.187319 7.748806 7.088364 5.693302 15 Ag 5.636206 6.768985 6.871716 5.873086 4.557569 16 Ag 6.953264 7.769857 7.580121 6.525981 5.573781 17 Ag 6.311452 6.989737 6.496662 5.171882 4.289735 18 Ag 6.521705 6.836267 5.986133 4.594715 4.210410 6 7 8 9 10 6 N 0.000000 7 H 3.895062 0.000000 8 H 2.088350 4.329476 0.000000 9 H 3.391233 2.525899 2.505101 0.000000 10 H 3.385917 2.529520 4.935491 4.343068 0.000000 11 H 2.095004 4.325290 4.178048 4.940196 2.489695 12 Ag 2.244434 6.139049 3.105819 5.292670 5.326753 13 Ag 4.528397 8.119331 4.140087 6.587628 7.809273 14 Ag 4.943420 8.834696 5.568453 7.931319 7.764157 15 Ag 4.421855 7.884402 5.864493 7.716212 6.259089 16 Ag 5.833695 8.412881 7.370359 8.710737 6.629678 17 Ag 4.996077 7.287905 6.978318 8.058200 5.028500 18 Ag 5.327066 6.552664 7.398888 7.899953 4.061512 11 12 13 14 15 11 H 0.000000 12 Ag 3.181952 0.000000 13 Ag 5.855038 2.803410 0.000000 14 Ag 5.356543 2.712957 2.804704 0.000000 15 Ag 3.862718 3.014017 5.016813 2.793024 0.000000 16 Ag 4.859992 5.215079 7.491597 5.367979 2.755925 17 Ag 3.259155 4.799424 7.333314 5.499417 2.898326 18 Ag 3.265202 5.852584 8.332412 7.110857 5.061107 16 17 18 16 Ag 0.000000 17 Ag 2.793153 0.000000 18 Ag 5.390687 2.662468 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1392356 0.0726859 0.0574113 Leave Link 202 at Tue Jul 15 20:28:33 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.2658790633 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 20:28:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4489 LenP2D= 18586. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 20:29:00 2008, MaxMem= 1009254400 cpu: 21.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 20:29:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7591 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10214.4908971969 Leave Link 401 at Tue Jul 15 20:29:31 2008, MaxMem= 1009254400 cpu: 38.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83388951766 DIIS: error= 2.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83388951766 IErMin= 1 ErrMin= 2.32D-03 ErrMax= 2.32D-03 EMaxC= 1.00D-01 BMatC= 8.86D-03 BMatP= 8.86D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.097 Goal= None Shift= 0.000 Gap= 0.066 Goal= None Shift= 0.000 GapD= 0.066 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.24D-04 MaxDP=2.03D-02 OVMax= 2.96D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83688307460 Delta-E= -0.002993556936 Rises=F Damp=T DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83688307460 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 8.86D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.109D+01 0.209D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.108D+01 0.208D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.51D-04 MaxDP=1.09D-02 DE=-2.99D-03 OVMax= 1.18D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.84014773773 Delta-E= -0.003264663132 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84014773773 IErMin= 3 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: -0.637D+00 0.119D+01 0.447D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.635D+00 0.119D+01 0.449D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=2.49D-03 DE=-3.26D-03 OVMax= 5.59D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84023075802 Delta-E= -0.000083020289 Rises=F Damp=F DIIS: error= 7.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84023075802 IErMin= 4 ErrMin= 7.56D-05 ErrMax= 7.56D-05 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 2.54D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D+00 0.355D+00 0.206D+00 0.632D+00 Coeff: -0.192D+00 0.355D+00 0.206D+00 0.632D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=7.40D-04 DE=-8.30D-05 OVMax= 2.03D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.84023441513 Delta-E= -0.000003657110 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84023441513 IErMin= 5 ErrMin= 5.42D-05 ErrMax= 5.42D-05 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 1.02D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.631D-02-0.138D-01 0.337D-01 0.355D+00 0.619D+00 Coeff: 0.631D-02-0.138D-01 0.337D-01 0.355D+00 0.619D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=4.30D-04 DE=-3.66D-06 OVMax= 1.01D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.84023544227 Delta-E= -0.000001027143 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84023544227 IErMin= 6 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 4.77D-07 BMatP= 2.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-01-0.506D-01-0.131D-02 0.150D+00 0.385D+00 0.491D+00 Coeff: 0.266D-01-0.506D-01-0.131D-02 0.150D+00 0.385D+00 0.491D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=1.21D-04 DE=-1.03D-06 OVMax= 3.93D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84023562268 Delta-E= -0.000000180408 Rises=F Damp=F DIIS: error= 9.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84023562268 IErMin= 7 ErrMin= 9.58D-06 ErrMax= 9.58D-06 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 4.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.236D-01-0.820D-02-0.455D-02 0.634D-01 0.271D+00 Coeff-Com: 0.690D+00 Coeff: 0.126D-01-0.236D-01-0.820D-02-0.455D-02 0.634D-01 0.271D+00 Coeff: 0.690D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=6.77D-05 DE=-1.80D-07 OVMax= 3.32D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84023566652 Delta-E= -0.000000043836 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84023566652 IErMin= 8 ErrMin= 3.88D-06 ErrMax= 3.88D-06 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 6.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.333D-02-0.468D-02-0.340D-01-0.470D-01 0.528D-01 Coeff-Com: 0.409D+00 0.626D+00 Coeff: 0.189D-02-0.333D-02-0.468D-02-0.340D-01-0.470D-01 0.528D-01 Coeff: 0.409D+00 0.626D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=5.03D-05 DE=-4.38D-08 OVMax= 1.62D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84023567772 Delta-E= -0.000000011201 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84023567772 IErMin= 9 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.363D-02-0.309D-03-0.131D-01-0.380D-01-0.344D-01 Coeff-Com: 0.429D-01 0.286D+00 0.755D+00 Coeff: -0.189D-02 0.363D-02-0.309D-03-0.131D-01-0.380D-01-0.344D-01 Coeff: 0.429D-01 0.286D+00 0.755D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=2.10D-05 DE=-1.12D-08 OVMax= 7.78D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84023567944 Delta-E= -0.000000001724 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84023567944 IErMin=10 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 3.75D-10 BMatP= 2.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.229D-02 0.403D-03-0.280D-02-0.140D-01-0.237D-01 Coeff-Com: -0.290D-01 0.679D-01 0.396D+00 0.605D+00 Coeff: -0.121D-02 0.229D-02 0.403D-03-0.280D-02-0.140D-01-0.237D-01 Coeff: -0.290D-01 0.679D-01 0.396D+00 0.605D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=5.55D-06 DE=-1.72D-09 OVMax= 1.83D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.84023567965 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84023567965 IErMin=11 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 3.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.471D-03 0.302D-03 0.951D-03 0.131D-04-0.603D-02 Coeff-Com: -0.209D-01-0.141D-01 0.592D-01 0.275D+00 0.706D+00 Coeff: -0.254D-03 0.471D-03 0.302D-03 0.951D-03 0.131D-04-0.603D-02 Coeff: -0.209D-01-0.141D-01 0.592D-01 0.275D+00 0.706D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=2.57D-06 DE=-2.05D-10 OVMax= 8.91D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84023567969 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84023567969 IErMin=12 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 6.67D-12 BMatP= 4.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.212D-03 0.438D-04 0.867D-03 0.234D-02 0.177D-02 Coeff-Com: -0.357D-02-0.166D-01-0.412D-01 0.945D-02 0.280D+00 0.767D+00 Coeff: 0.110D-03-0.212D-03 0.438D-04 0.867D-03 0.234D-02 0.177D-02 Coeff: -0.357D-02-0.166D-01-0.412D-01 0.945D-02 0.280D+00 0.767D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=1.08D-06 DE=-3.82D-11 OVMax= 3.65D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.84023567970 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.22D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84023567970 IErMin=13 ErrMin= 6.22D-08 ErrMax= 6.22D-08 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 6.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.200D-03-0.422D-04 0.243D-03 0.111D-02 0.214D-02 Coeff-Com: 0.247D-02-0.516D-02-0.324D-01-0.540D-01 0.318D-02 0.406D+00 Coeff-Com: 0.676D+00 Coeff: 0.105D-03-0.200D-03-0.422D-04 0.243D-03 0.111D-02 0.214D-02 Coeff: 0.247D-02-0.516D-02-0.324D-01-0.540D-01 0.318D-02 0.406D+00 Coeff: 0.676D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=5.97D-07 DE=-1.18D-11 OVMax= 2.62D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.84023567972 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.84023567972 IErMin=14 ErrMin= 4.27D-08 ErrMax= 4.27D-08 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 2.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-05-0.212D-05-0.169D-04-0.132D-03-0.219D-03 0.143D-03 Coeff-Com: 0.119D-02 0.213D-02 0.432D-03-0.141D-01-0.520D-01-0.918D-01 Coeff-Com: 0.161D+00 0.993D+00 Coeff: 0.158D-05-0.212D-05-0.169D-04-0.132D-03-0.219D-03 0.143D-03 Coeff: 0.119D-02 0.213D-02 0.432D-03-0.141D-01-0.520D-01-0.918D-01 Coeff: 0.161D+00 0.993D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=8.61D-09 MaxDP=3.54D-07 DE=-2.05D-11 OVMax= 1.11D-06 SCF Done: E(UB+HF-LYP) = -1268.84023568 A.U. after 14 cycles Convg = 0.8609D-08 -V/T = 3.0314 S**2 = 0.7590 KE= 6.246219218234D+02 PE=-6.301592713090D+03 EE= 2.641864676524D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Leave Link 502 at Tue Jul 15 20:33:27 2008, MaxMem= 1009254400 cpu: 892.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4489 LenP2D= 18586. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 20:33:46 2008, MaxMem= 1009254400 cpu: 35.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 20:33:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 20:35:12 2008, MaxMem= 1009254400 cpu: 253.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.25345496D+00-5.85776141D-01 1.24873247D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000418488 0.000050927 0.001470896 2 6 -0.000066093 0.000124121 -0.000280432 3 6 -0.000110369 0.000359982 -0.000024456 4 6 0.000113429 -0.000279674 0.000037201 5 6 0.000399464 0.000074435 -0.000322252 6 7 -0.001623092 -0.000445674 0.000280701 7 1 -0.000013106 -0.000200217 -0.000002777 8 1 0.000004391 0.000052239 -0.000036873 9 1 0.000007124 -0.000043780 0.000043956 10 1 0.000020307 -0.000021164 -0.000091413 11 1 0.000182552 0.000209150 -0.000048261 12 47 0.002774084 0.000259807 -0.001040662 13 47 -0.001319393 0.000148401 -0.000580241 14 47 0.000422352 -0.000171745 -0.000041882 15 47 0.000023779 -0.001258824 0.000938971 16 47 -0.000492927 0.000581526 -0.001140257 17 47 -0.001081445 0.000535279 0.001015938 18 47 0.000340454 0.000025212 -0.000178159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002774084 RMS 0.000668498 Leave Link 716 at Tue Jul 15 20:35:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002505995 RMS 0.000582427 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.66D+00 RLast= 5.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00248 0.00311 0.00908 0.01421 Eigenvalues --- 0.01898 0.01923 0.01952 0.02012 0.02039 Eigenvalues --- 0.02076 0.02090 0.02191 0.02371 0.03554 Eigenvalues --- 0.05780 0.06682 0.06771 0.07065 0.07944 Eigenvalues --- 0.08322 0.08701 0.09364 0.09699 0.10983 Eigenvalues --- 0.11837 0.16000 0.16001 0.16008 0.16128 Eigenvalues --- 0.16193 0.21193 0.22002 0.22981 0.23867 Eigenvalues --- 0.24239 0.26021 0.34930 0.34981 0.35181 Eigenvalues --- 0.35385 0.35783 0.41119 0.42326 0.44431 Eigenvalues --- 0.46028 0.51316 0.560831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.55200227D-04. Quartic linear search produced a step of 0.48648. Iteration 1 RMS(Cart)= 0.06787489 RMS(Int)= 0.00697059 Iteration 2 RMS(Cart)= 0.01283824 RMS(Int)= 0.00193816 Iteration 3 RMS(Cart)= 0.00032494 RMS(Int)= 0.00192656 Iteration 4 RMS(Cart)= 0.00000576 RMS(Int)= 0.00192656 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00192656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65179 -0.00023 0.00013 -0.00013 0.00000 2.65179 R2 2.57518 0.00024 0.00065 0.00076 0.00141 2.57659 R3 2.05058 0.00000 0.00062 0.00071 0.00133 2.05190 R4 2.66212 -0.00005 0.00120 0.00115 0.00235 2.66447 R5 2.05108 0.00002 0.00018 0.00030 0.00048 2.05156 R6 2.65763 0.00002 -0.00010 -0.00006 -0.00016 2.65747 R7 2.05334 -0.00002 0.00032 0.00030 0.00062 2.05396 R8 2.65422 -0.00007 0.00020 0.00002 0.00022 2.65444 R9 2.05109 -0.00003 0.00050 0.00054 0.00105 2.05214 R10 2.57257 0.00033 0.00051 0.00097 0.00149 2.57406 R11 2.05239 0.00022 0.00030 0.00066 0.00096 2.05335 R12 4.24137 0.00106 -0.00303 0.01089 0.00786 4.24923 R13 5.29768 0.00111 0.00989 0.02497 0.03513 5.33281 R14 5.12675 -0.00012 -0.01232 -0.00435 -0.01860 5.10815 R15 5.69567 -0.00150 -0.00681 -0.03309 -0.03937 5.65630 R16 5.30012 0.00060 -0.00212 0.00759 0.00517 5.30529 R17 5.27805 0.00013 0.00368 -0.00001 0.00499 5.28304 R18 5.20794 -0.00134 0.00680 -0.00939 -0.00401 5.20393 R19 5.47704 -0.00009 -0.00473 -0.00641 -0.01233 5.46471 R20 5.27829 0.00053 -0.00588 0.00230 -0.00094 5.27735 R21 5.03133 -0.00009 0.00436 0.00171 0.00607 5.03741 A1 2.13030 0.00019 -0.00051 0.00045 -0.00006 2.13024 A2 2.11689 -0.00006 0.00057 0.00019 0.00076 2.11765 A3 2.03599 -0.00013 -0.00006 -0.00064 -0.00070 2.03529 A4 2.07520 0.00003 0.00022 0.00027 0.00049 2.07569 A5 2.08965 0.00002 -0.00004 0.00002 -0.00002 2.08963 A6 2.11832 -0.00005 -0.00019 -0.00027 -0.00047 2.11786 A7 2.07573 -0.00001 0.00004 -0.00032 -0.00028 2.07544 A8 2.10380 -0.00007 0.00037 0.00011 0.00047 2.10428 A9 2.10364 0.00008 -0.00041 0.00024 -0.00018 2.10347 A10 2.07808 0.00003 -0.00016 -0.00017 -0.00032 2.07776 A11 2.12495 0.00008 -0.00057 0.00083 0.00026 2.12521 A12 2.08015 -0.00011 0.00073 -0.00066 0.00007 2.08022 A13 2.12786 0.00008 0.00017 0.00107 0.00124 2.12910 A14 2.10807 -0.00013 0.00091 -0.00105 -0.00014 2.10793 A15 2.04726 0.00006 -0.00107 -0.00002 -0.00110 2.04616 A16 2.07917 -0.00031 0.00022 -0.00125 -0.00104 2.07813 A17 2.08013 0.00251 -0.00692 0.00935 0.00240 2.08253 A18 2.12382 -0.00219 0.00672 -0.00799 -0.00130 2.12253 A19 2.22020 0.00079 -0.03085 -0.01296 -0.04580 2.17440 A20 2.99073 -0.00082 0.03775 0.01444 0.05058 3.04131 A21 1.98386 -0.00098 0.02644 0.00959 0.03871 2.02258 A22 2.07912 0.00019 0.00441 0.00338 0.00708 2.08620 A23 2.22236 -0.00021 0.00567 -0.00214 0.00262 2.22498 A24 2.25635 0.00092 0.06026 0.03470 0.09625 2.35260 A25 1.89406 -0.00113 -0.01197 -0.01663 -0.02809 1.86596 A26 2.62939 0.00057 0.00498 0.00330 0.00403 2.63343 A27 2.62062 -0.00081 0.00041 -0.00439 -0.00508 2.61554 A28 2.28643 0.00141 0.01184 0.02725 0.03808 2.32450 A29 2.83262 0.00059 -0.01620 0.01960 0.00155 2.83418 D1 0.00576 -0.00008 0.00041 -0.00536 -0.00495 0.00081 D2 -3.14040 0.00002 -0.00111 -0.00008 -0.00119 3.14159 D3 -3.13436 -0.00004 0.00016 -0.00324 -0.00308 -3.13744 D4 0.00267 0.00005 -0.00136 0.00204 0.00068 0.00335 D5 -0.00304 0.00003 -0.00027 0.00331 0.00304 0.00000 D6 -3.13211 -0.00004 -0.00185 -0.00744 -0.00930 -3.14140 D7 3.13714 -0.00001 -0.00003 0.00128 0.00125 3.13839 D8 0.00808 -0.00008 -0.00161 -0.00948 -0.01108 -0.00301 D9 -0.00212 0.00002 0.00016 0.00100 0.00116 -0.00096 D10 3.13465 0.00015 -0.00156 0.00812 0.00656 3.14120 D11 -3.13907 -0.00007 0.00171 -0.00437 -0.00266 3.14145 D12 -0.00230 0.00005 -0.00001 0.00275 0.00273 0.00043 D13 -0.00387 0.00007 -0.00084 0.00507 0.00423 0.00036 D14 3.14081 0.00003 -0.00102 0.00492 0.00390 -3.13848 D15 -3.14065 -0.00005 0.00088 -0.00204 -0.00116 3.14138 D16 0.00404 -0.00009 0.00070 -0.00219 -0.00150 0.00254 D17 0.00680 -0.00012 0.00101 -0.00735 -0.00634 0.00046 D18 -3.13486 -0.00007 -0.00261 -0.00039 -0.00301 -3.13787 D19 -3.13780 -0.00008 0.00119 -0.00720 -0.00601 3.13937 D20 0.00372 -0.00003 -0.00244 -0.00024 -0.00269 0.00104 D21 -0.00334 0.00007 -0.00045 0.00315 0.00270 -0.00064 D22 3.12540 0.00018 0.00104 0.01432 0.01535 3.14075 D23 3.13831 0.00002 0.00306 -0.00357 -0.00052 3.13780 D24 -0.01613 0.00014 0.00455 0.00759 0.01214 -0.00399 D25 0.50060 -0.00027 -0.00542 -0.00590 -0.00903 0.49157 D26 -2.93812 -0.00004 0.07001 -0.00173 0.06899 -2.86913 D27 -2.64220 0.00039 -0.00373 0.00315 -0.00356 -2.64576 D28 -2.62813 -0.00036 -0.00698 -0.01699 -0.02170 -2.64983 D29 0.21633 -0.00013 0.06845 -0.01282 0.05633 0.27266 D30 0.51225 0.00029 -0.00529 -0.00794 -0.01622 0.49603 D31 0.68763 -0.00041 -0.02655 -0.00806 -0.03807 0.64955 D32 -0.44443 0.00012 -0.02042 0.00205 -0.00833 -0.45276 D33 -2.45507 0.00018 -0.02513 0.00018 -0.03293 -2.48801 D34 2.69606 0.00071 -0.01899 0.01029 -0.00319 2.69287 D35 1.86894 0.00103 0.15076 0.07067 0.22049 2.08944 D36 -1.19110 0.00031 0.06741 0.02501 0.08674 -1.10435 D37 -0.62091 0.00022 0.09050 0.00538 0.09553 -0.52538 D38 0.28755 -0.00095 0.06275 -0.01690 0.04507 0.33262 Item Value Threshold Converged? Maximum Force 0.002506 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.427568 0.001800 NO RMS Displacement 0.079343 0.001200 NO Predicted change in Energy=-2.387845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 20:35:34 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984914 0.177578 -0.300053 2 6 0 0.818494 0.324609 1.085533 3 6 0 1.910739 0.765245 1.860698 4 6 0 3.131612 1.041852 1.219949 5 6 0 3.225701 0.871419 -0.171165 6 7 0 2.169566 0.446583 -0.919166 7 1 0 1.811314 0.888719 2.935983 8 1 0 0.169093 -0.155385 -0.934544 9 1 0 -0.141796 0.099702 1.539267 10 1 0 4.003082 1.380887 1.772097 11 1 0 4.156301 1.073620 -0.694389 12 47 0 2.333848 0.179600 -3.145801 13 47 0 0.180312 0.429752 -4.952290 14 47 0 2.800197 -0.132471 -5.790034 15 47 0 5.058723 -0.497125 -4.183230 16 47 0 7.146061 -2.052199 -3.284233 17 47 0 6.967389 0.546746 -2.278014 18 47 0 6.933174 2.631391 -0.617006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403269 0.000000 3 C 2.423087 1.409979 0.000000 4 C 2.768698 2.425494 1.406272 0.000000 5 C 2.349288 2.770007 2.422574 1.404670 0.000000 6 N 1.363475 2.420556 2.810014 2.419853 1.362135 7 H 3.414760 2.174414 1.086907 2.170578 3.413964 8 H 1.085821 2.175506 3.419688 3.853794 3.313597 9 H 2.158388 1.085640 2.181551 3.421229 3.855017 10 H 3.853712 3.424718 2.182834 1.085943 2.154100 11 H 3.319050 3.856177 3.415570 2.171563 1.086585 12 Ag 3.149271 4.496834 5.058363 4.521026 3.181584 13 Ag 4.728032 6.072367 7.037311 6.868870 5.685827 14 Ag 5.790619 7.170042 7.754401 7.115387 5.723683 15 Ag 5.668351 6.812830 6.930544 5.939406 4.618393 16 Ag 7.199789 8.048738 7.862373 6.780606 5.797238 17 Ag 6.311784 7.012253 6.538072 5.214792 4.306327 18 Ag 6.442318 6.753458 5.903082 4.511420 4.128151 6 7 8 9 10 6 N 0.000000 7 H 3.896921 0.000000 8 H 2.089137 4.332207 0.000000 9 H 3.392140 2.527449 2.506285 0.000000 10 H 3.387861 2.529961 4.938169 4.344612 0.000000 11 H 2.095428 4.325824 4.179229 4.940787 2.490269 12 Ag 2.248594 6.145241 3.112561 5.299534 5.330587 13 Ag 4.497056 8.068189 4.060147 6.507919 7.793306 14 Ag 4.945539 8.841046 5.522591 7.901132 7.805320 15 Ag 4.460037 7.946660 5.880411 7.755551 6.333027 16 Ag 6.050038 8.706297 7.602436 9.000538 6.872472 17 Ag 4.987544 7.340831 6.965251 8.081583 5.087858 18 Ag 5.249443 6.472564 7.322550 7.817555 3.982087 11 12 13 14 15 11 H 0.000000 12 Ag 3.182771 0.000000 13 Ag 5.861125 2.822002 0.000000 14 Ag 5.409185 2.703117 2.807438 0.000000 15 Ag 3.931109 2.993186 5.024883 2.795664 0.000000 16 Ag 5.041498 5.306363 7.580512 5.371306 2.753803 17 Ag 3.269201 4.728377 7.295879 5.491913 2.891802 18 Ag 3.184911 5.793090 8.321241 7.175002 5.100895 16 17 18 16 Ag 0.000000 17 Ag 2.792654 0.000000 18 Ag 5.394018 2.665682 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1378860 0.0739031 0.0562525 Leave Link 202 at Tue Jul 15 20:35:45 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1764.3733643609 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 20:35:56 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4480 LenP2D= 18561. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 20:36:12 2008, MaxMem= 1009254400 cpu: 21.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 20:36:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7590 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10215.9662759777 Leave Link 401 at Tue Jul 15 20:36:43 2008, MaxMem= 1009254400 cpu: 38.5 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83801415865 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83801415865 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 EMaxC= 1.00D-01 BMatC= 3.23D-03 BMatP= 3.23D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.083 Goal= None Shift= 0.000 Gap= 0.052 Goal= None Shift= 0.000 GapD= 0.052 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.73D-04 MaxDP=1.84D-02 OVMax= 2.22D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83922833410 Delta-E= -0.001214175457 Rises=F Damp=T DIIS: error= 5.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83922833410 IErMin= 2 ErrMin= 5.95D-04 ErrMax= 5.95D-04 EMaxC= 1.00D-01 BMatC= 9.23D-04 BMatP= 3.23D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.95D-03 Coeff-Com: -0.106D+01 0.206D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.106D+01 0.206D+01 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.97D-04 MaxDP=9.62D-03 DE=-1.21D-03 OVMax= 8.43D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84054429722 Delta-E= -0.001315963115 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84054429722 IErMin= 3 ErrMin= 2.71D-04 ErrMax= 2.71D-04 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 9.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.644D+00 0.121D+01 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.643D+00 0.120D+01 0.440D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=2.11D-03 DE=-1.32D-03 OVMax= 3.75D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84059369792 Delta-E= -0.000049400700 Rises=F Damp=F DIIS: error= 7.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84059369792 IErMin= 4 ErrMin= 7.65D-05 ErrMax= 7.65D-05 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 1.51D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D+00 0.422D+00 0.221D+00 0.585D+00 Coeff: -0.228D+00 0.422D+00 0.221D+00 0.585D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=4.18D-04 DE=-4.94D-05 OVMax= 1.36D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.84059604869 Delta-E= -0.000002350768 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84059604869 IErMin= 5 ErrMin= 4.83D-05 ErrMax= 4.83D-05 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 6.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.988D-02 0.157D-01 0.415D-01 0.316D+00 0.637D+00 Coeff: -0.988D-02 0.157D-01 0.415D-01 0.316D+00 0.637D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=6.41D-06 MaxDP=2.83D-04 DE=-2.35D-06 OVMax= 7.26D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84059651132 Delta-E= -0.000000462634 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84059651132 IErMin= 6 ErrMin= 2.63D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-01-0.595D-01-0.588D-02 0.125D+00 0.431D+00 0.478D+00 Coeff: 0.313D-01-0.595D-01-0.588D-02 0.125D+00 0.431D+00 0.478D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=1.06D-04 DE=-4.63D-07 OVMax= 3.65D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84059666306 Delta-E= -0.000000151743 Rises=F Damp=F DIIS: error= 5.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84059666306 IErMin= 7 ErrMin= 5.09D-06 ErrMax= 5.09D-06 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 3.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-01-0.301D-01-0.971D-02-0.241D-02 0.719D-01 0.208D+00 Coeff-Com: 0.746D+00 Coeff: 0.161D-01-0.301D-01-0.971D-02-0.241D-02 0.719D-01 0.208D+00 Coeff: 0.746D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=6.03D-05 DE=-1.52D-07 OVMax= 2.64D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84059668752 Delta-E= -0.000000024453 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84059668752 IErMin= 8 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 9.61D-09 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.464D-02-0.437D-02-0.280D-01-0.558D-01 0.132D-01 Coeff-Com: 0.438D+00 0.639D+00 Coeff: 0.262D-02-0.464D-02-0.437D-02-0.280D-01-0.558D-01 0.132D-01 Coeff: 0.438D+00 0.639D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=8.31D-07 MaxDP=3.97D-05 DE=-2.45D-08 OVMax= 1.31D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84059669401 Delta-E= -0.000000006489 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84059669401 IErMin= 9 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 9.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.393D-02-0.134D-03-0.124D-01-0.452D-01-0.399D-01 Coeff-Com: 0.654D-01 0.337D+00 0.693D+00 Coeff: -0.202D-02 0.393D-02-0.134D-03-0.124D-01-0.452D-01-0.399D-01 Coeff: 0.654D-01 0.337D+00 0.693D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=1.43D-05 DE=-6.49D-09 OVMax= 5.65D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84059669507 Delta-E= -0.000000001065 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84059669507 IErMin=10 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02 0.271D-02 0.508D-03-0.319D-02-0.179D-01-0.240D-01 Coeff-Com: -0.159D-01 0.105D+00 0.378D+00 0.575D+00 Coeff: -0.143D-02 0.271D-02 0.508D-03-0.319D-02-0.179D-01-0.240D-01 Coeff: -0.159D-01 0.105D+00 0.378D+00 0.575D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=3.27D-06 DE=-1.07D-09 OVMax= 1.24D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.84059669518 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84059669518 IErMin=11 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-03 0.672D-03 0.300D-03 0.603D-03-0.717D-03-0.550D-02 Coeff-Com: -0.219D-01-0.830D-02 0.734D-01 0.277D+00 0.685D+00 Coeff: -0.360D-03 0.672D-03 0.300D-03 0.603D-03-0.717D-03-0.550D-02 Coeff: -0.219D-01-0.830D-02 0.734D-01 0.277D+00 0.685D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=1.41D-06 DE=-1.13D-10 OVMax= 5.00D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84059669521 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84059669521 IErMin=12 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 3.52D-12 BMatP= 2.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-04-0.117D-03 0.567D-04 0.689D-03 0.205D-02 0.121D-02 Coeff-Com: -0.527D-02-0.158D-01-0.224D-01 0.257D-01 0.280D+00 0.734D+00 Coeff: 0.584D-04-0.117D-03 0.567D-04 0.689D-03 0.205D-02 0.121D-02 Coeff: -0.527D-02-0.158D-01-0.224D-01 0.257D-01 0.280D+00 0.734D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=1.02D-06 DE=-2.68D-11 OVMax= 2.69D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.84059669521 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84059669521 IErMin=13 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 3.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.208D-03-0.388D-04 0.274D-03 0.136D-02 0.185D-02 Coeff-Com: 0.891D-03-0.767D-02-0.268D-01-0.394D-01 0.875D-02 0.445D+00 Coeff-Com: 0.616D+00 Coeff: 0.109D-03-0.208D-03-0.388D-04 0.274D-03 0.136D-02 0.185D-02 Coeff: 0.891D-03-0.767D-02-0.268D-01-0.394D-01 0.875D-02 0.445D+00 Coeff: 0.616D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=4.65D-07 DE=-3.18D-12 OVMax= 1.34D-06 SCF Done: E(UB+HF-LYP) = -1268.84059670 A.U. after 13 cycles Convg = 0.9125D-08 -V/T = 3.0314 S**2 = 0.7590 KE= 6.246109829531D+02 PE=-6.297795207468D+03 EE= 2.639970263458D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Leave Link 502 at Tue Jul 15 20:40:24 2008, MaxMem= 1009254400 cpu: 835.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4480 LenP2D= 18561. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 20:40:43 2008, MaxMem= 1009254400 cpu: 33.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 20:40:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 20:42:08 2008, MaxMem= 1009254400 cpu: 251.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.22034198D+00-5.73061537D-01 1.20478926D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462860 0.000384832 0.000866245 2 6 0.000500377 0.000167384 0.000317386 3 6 -0.000630589 -0.000298422 -0.000333565 4 6 0.000059070 -0.000000732 -0.000019128 5 6 0.000182804 -0.000474024 -0.000931040 6 7 -0.001319338 -0.000415553 0.000856608 7 1 -0.000137929 -0.000090149 -0.000256358 8 1 0.000347691 0.000182413 0.000276307 9 1 0.000138616 0.000043810 -0.000034118 10 1 -0.000276402 -0.000011484 -0.000316570 11 1 0.000082562 0.000271278 0.000138985 12 47 0.001964983 0.000446043 -0.000283970 13 47 -0.000757540 0.000046297 -0.000392746 14 47 0.000303305 -0.000121182 -0.000401577 15 47 0.000073085 -0.001172212 0.000572865 16 47 -0.000534714 0.000507961 -0.000953807 17 47 -0.000781367 0.000571594 0.001280351 18 47 0.000322526 -0.000037855 -0.000385866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964983 RMS 0.000571208 Leave Link 716 at Tue Jul 15 20:42:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002035611 RMS 0.000497928 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.51D+00 RLast= 3.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00082 0.00236 0.00299 0.00834 0.01096 Eigenvalues --- 0.01469 0.01918 0.01952 0.01986 0.02021 Eigenvalues --- 0.02051 0.02089 0.02159 0.02432 0.02759 Eigenvalues --- 0.05738 0.06310 0.06598 0.07145 0.07535 Eigenvalues --- 0.07956 0.09042 0.09329 0.09651 0.11003 Eigenvalues --- 0.11573 0.15998 0.16000 0.16002 0.16082 Eigenvalues --- 0.16185 0.19483 0.22003 0.22908 0.23484 Eigenvalues --- 0.23917 0.24753 0.34930 0.34981 0.35180 Eigenvalues --- 0.35367 0.35870 0.41128 0.42358 0.44465 Eigenvalues --- 0.46063 0.51458 0.575751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.12258190D-04. Quartic linear search produced a step of 1.45778. Iteration 1 RMS(Cart)= 0.05539349 RMS(Int)= 0.02314654 Iteration 2 RMS(Cart)= 0.05456662 RMS(Int)= 0.00640801 Iteration 3 RMS(Cart)= 0.00304447 RMS(Int)= 0.00549558 Iteration 4 RMS(Cart)= 0.00009416 RMS(Int)= 0.00549545 Iteration 5 RMS(Cart)= 0.00000529 RMS(Int)= 0.00549545 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00549545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65179 -0.00039 0.00000 -0.00056 -0.00055 2.65124 R2 2.57659 -0.00030 0.00206 -0.00131 0.00076 2.57736 R3 2.05190 -0.00048 0.00193 -0.00127 0.00066 2.05257 R4 2.66447 -0.00113 0.00342 -0.00222 0.00119 2.66567 R5 2.05156 -0.00015 0.00070 -0.00048 0.00023 2.05179 R6 2.65747 0.00000 -0.00023 -0.00007 -0.00032 2.65715 R7 2.05396 -0.00025 0.00091 -0.00068 0.00022 2.05418 R8 2.65444 -0.00022 0.00032 -0.00042 -0.00009 2.65435 R9 2.05214 -0.00038 0.00152 -0.00102 0.00050 2.05264 R10 2.57406 -0.00055 0.00217 -0.00075 0.00143 2.57550 R11 2.05335 0.00006 0.00140 -0.00013 0.00127 2.05461 R12 4.24923 0.00059 0.01146 0.00651 0.01797 4.26720 R13 5.33281 0.00071 0.05122 0.01766 0.06881 5.40162 R14 5.10815 0.00024 -0.02711 0.00675 -0.02480 5.08335 R15 5.65630 -0.00107 -0.05739 -0.03286 -0.08812 5.56818 R16 5.30529 0.00031 0.00753 0.00485 0.01207 5.31735 R17 5.28304 0.00012 0.00727 -0.00071 0.00898 5.29202 R18 5.20393 -0.00121 -0.00585 -0.01514 -0.02808 5.17585 R19 5.46471 0.00013 -0.01797 -0.00196 -0.02227 5.44244 R20 5.27735 0.00055 -0.00137 0.00856 0.01653 5.29388 R21 5.03741 -0.00028 0.00885 -0.00313 0.00573 5.04314 A1 2.13024 0.00031 -0.00009 0.00079 0.00073 2.13097 A2 2.11765 -0.00016 0.00111 -0.00031 0.00079 2.11844 A3 2.03529 -0.00015 -0.00102 -0.00047 -0.00151 2.03378 A4 2.07569 -0.00009 0.00071 -0.00028 0.00043 2.07612 A5 2.08963 0.00008 -0.00002 0.00005 0.00003 2.08966 A6 2.11786 0.00001 -0.00068 0.00022 -0.00046 2.11740 A7 2.07544 -0.00002 -0.00041 -0.00017 -0.00060 2.07484 A8 2.10428 -0.00016 0.00069 -0.00081 -0.00012 2.10415 A9 2.10347 0.00018 -0.00026 0.00098 0.00072 2.10419 A10 2.07776 0.00014 -0.00047 0.00053 0.00006 2.07782 A11 2.12521 0.00006 0.00037 0.00096 0.00133 2.12653 A12 2.08022 -0.00020 0.00010 -0.00148 -0.00139 2.07883 A13 2.12910 -0.00021 0.00181 -0.00073 0.00110 2.13020 A14 2.10793 -0.00013 -0.00021 -0.00255 -0.00279 2.10514 A15 2.04616 0.00033 -0.00160 0.00331 0.00168 2.04784 A16 2.07813 -0.00013 -0.00151 -0.00014 -0.00171 2.07642 A17 2.08253 0.00204 0.00350 0.01420 0.01757 2.10010 A18 2.12253 -0.00190 -0.00189 -0.01406 -0.01606 2.10646 A19 2.17440 0.00065 -0.06676 0.00439 -0.06445 2.10996 A20 3.04131 -0.00062 0.07374 -0.00288 0.06955 3.11086 A21 2.02258 -0.00073 0.05643 -0.00528 0.05235 2.07493 A22 2.08620 0.00007 0.01032 0.00080 0.01177 2.09797 A23 2.22498 -0.00022 0.00382 -0.00644 -0.00181 2.22317 A24 2.35260 0.00068 0.14031 0.00474 0.14498 2.49758 A25 1.86596 -0.00077 -0.04095 -0.01078 -0.04287 1.82309 A26 2.63343 0.00030 0.00588 -0.00002 -0.01390 2.61953 A27 2.61554 -0.00054 -0.00741 -0.00366 -0.00435 2.61118 A28 2.32450 0.00119 0.05551 0.02707 0.06686 2.39137 A29 2.83418 0.00045 0.00227 0.03496 0.01884 2.85302 D1 0.00081 0.00004 -0.00721 0.00655 -0.00070 0.00010 D2 3.14159 0.00003 -0.00174 0.00007 -0.00167 3.13993 D3 -3.13744 0.00001 -0.00448 0.00221 -0.00235 -3.13979 D4 0.00335 -0.00001 0.00099 -0.00427 -0.00331 0.00004 D5 0.00000 -0.00006 0.00443 -0.00627 -0.00183 -0.00183 D6 -3.14140 -0.00009 -0.01355 -0.00975 -0.02350 3.11828 D7 3.13839 -0.00002 0.00183 -0.00213 -0.00025 3.13814 D8 -0.00301 -0.00006 -0.01616 -0.00561 -0.02193 -0.02494 D9 -0.00096 0.00002 0.00169 0.00160 0.00331 0.00234 D10 3.14120 -0.00002 0.00956 -0.00887 0.00070 -3.14128 D11 3.14145 0.00004 -0.00388 0.00818 0.00429 -3.13745 D12 0.00043 -0.00001 0.00398 -0.00229 0.00168 0.00211 D13 0.00036 -0.00007 0.00617 -0.00959 -0.00340 -0.00305 D14 -3.13848 -0.00009 0.00568 -0.00889 -0.00323 3.14148 D15 3.14138 -0.00002 -0.00170 0.00088 -0.00080 3.14058 D16 0.00254 -0.00005 -0.00218 0.00157 -0.00063 0.00191 D17 0.00046 0.00005 -0.00924 0.01019 0.00091 0.00137 D18 -3.13787 -0.00007 -0.00439 -0.00294 -0.00739 3.13792 D19 3.13937 0.00008 -0.00877 0.00951 0.00074 3.14011 D20 0.00104 -0.00004 -0.00392 -0.00361 -0.00756 -0.00652 D21 -0.00064 0.00001 0.00393 -0.00223 0.00173 0.00108 D22 3.14075 0.00004 0.02238 0.00133 0.02349 -3.11895 D23 3.13780 0.00012 -0.00075 0.01044 0.00976 -3.13563 D24 -0.00399 0.00016 0.01770 0.01400 0.03152 0.02753 D25 0.49157 -0.00025 -0.01317 -0.01522 -0.02416 0.46741 D26 -2.86913 -0.00002 0.10058 -0.02408 0.07674 -2.79239 D27 -2.64576 0.00032 -0.00518 0.00872 -0.00089 -2.64665 D28 -2.64983 -0.00029 -0.03163 -0.01879 -0.04621 -2.69604 D29 0.27266 -0.00005 0.08211 -0.02765 0.05468 0.32734 D30 0.49603 0.00028 -0.02364 0.00515 -0.02295 0.47309 D31 0.64955 -0.00049 -0.05550 -0.00024 -0.07020 0.57935 D32 -0.45276 0.00005 -0.01215 0.00581 0.01192 -0.44084 D33 -2.48801 0.00005 -0.04801 0.02240 -0.04690 -2.53491 D34 2.69287 0.00058 -0.00465 0.02845 0.03523 2.72809 D35 2.08944 0.00097 0.32143 -0.01146 0.30344 2.39288 D36 -1.10435 -0.00006 0.12645 -0.01940 0.09693 -1.00742 D37 -0.52538 -0.00025 0.13926 -0.06661 0.06734 -0.45804 D38 0.33262 -0.00087 0.06570 -0.07296 -0.00846 0.32415 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.625137 0.001800 NO RMS Displacement 0.107887 0.001200 NO Predicted change in Energy=-3.549483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 20:42:30 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972434 0.215153 -0.301856 2 6 0 0.792794 0.371656 1.080742 3 6 0 1.883450 0.798187 1.867101 4 6 0 3.114578 1.055284 1.238329 5 6 0 3.221525 0.876247 -0.150724 6 7 0 2.168061 0.462169 -0.909824 7 1 0 1.773479 0.927764 2.940758 8 1 0 0.159305 -0.109558 -0.944627 9 1 0 -0.176508 0.165679 1.524474 10 1 0 3.985449 1.385746 1.797105 11 1 0 4.160328 1.070890 -0.663448 12 47 0 2.402990 0.147480 -3.133519 13 47 0 0.157018 0.350965 -4.889861 14 47 0 2.764757 -0.231355 -5.772014 15 47 0 5.060129 -0.549179 -4.199564 16 47 0 7.368858 -1.901918 -3.615041 17 47 0 6.911453 0.509038 -2.263779 18 47 0 6.938627 2.476275 -0.460651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402976 0.000000 3 C 2.423686 1.410610 0.000000 4 C 2.768894 2.425461 1.406104 0.000000 5 C 2.349106 2.769450 2.422427 1.404620 0.000000 6 N 1.363880 2.421137 2.811623 2.421207 1.362894 7 H 3.415265 2.175008 1.087025 2.170961 3.414198 8 H 1.086172 2.176005 3.420891 3.854321 3.313500 9 H 2.158239 1.085759 2.181946 3.421188 3.854585 10 H 3.854113 3.425580 2.183695 1.086210 2.153418 11 H 3.320498 3.856347 3.414999 2.170390 1.087255 12 Ag 3.173229 4.516966 5.069471 4.521450 3.177761 13 Ag 4.661882 6.004394 6.988356 6.840902 5.668029 14 Ag 5.773597 7.156293 7.758397 7.136016 5.747549 15 Ag 5.699612 6.851256 6.979334 5.994176 4.669626 16 Ag 7.508224 8.394292 8.211829 7.099235 6.076188 17 Ag 6.261586 6.974430 6.513722 5.194170 4.267952 18 Ag 6.382268 6.676569 5.812849 4.419174 4.058693 6 7 8 9 10 6 N 0.000000 7 H 3.898648 0.000000 8 H 2.088823 4.333337 0.000000 9 H 3.392745 2.527664 2.506988 0.000000 10 H 3.388711 2.531897 4.938867 4.345662 0.000000 11 H 2.097706 4.325256 4.180993 4.941109 2.486773 12 Ag 2.258105 6.156457 3.145065 5.324569 5.324334 13 Ag 4.460645 8.016498 3.972022 6.425673 7.774521 14 Ag 4.947515 8.845258 5.486973 7.877018 7.835603 15 Ag 4.495471 7.997976 5.899657 7.790892 6.392098 16 Ag 6.321027 9.071597 7.894385 9.360669 7.179660 17 Ag 4.933067 7.325388 6.907555 8.044125 5.081427 18 Ag 5.197757 6.375439 7.271861 7.739814 3.874013 11 12 13 14 15 11 H 0.000000 12 Ag 3.168938 0.000000 13 Ag 5.865778 2.858415 0.000000 14 Ag 5.453522 2.689991 2.813822 0.000000 15 Ag 3.992290 2.946553 5.032620 2.800418 0.000000 16 Ag 5.276756 5.393676 7.662329 5.351733 2.738941 17 Ag 3.231938 4.605802 7.248703 5.481878 2.880015 18 Ag 3.120125 5.756692 8.374071 7.277570 5.163487 16 17 18 16 Ag 0.000000 17 Ag 2.801399 0.000000 18 Ag 5.413303 2.668713 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1369660 0.0753351 0.0547297 Leave Link 202 at Tue Jul 15 20:42:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.2692974464 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 20:42:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18530. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 20:43:08 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 20:43:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7590 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10216.6021314530 Leave Link 401 at Tue Jul 15 20:43:39 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83658720365 DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83658720365 IErMin= 1 ErrMin= 1.60D-03 ErrMax= 1.60D-03 EMaxC= 1.00D-01 BMatC= 5.23D-03 BMatP= 5.23D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.082 Goal= None Shift= 0.000 Gap= 0.057 Goal= None Shift= 0.000 GapD= 0.057 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.94D-04 MaxDP=2.30D-02 OVMax= 3.07D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83867888540 Delta-E= -0.002091681746 Rises=F Damp=T DIIS: error= 8.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83867888540 IErMin= 2 ErrMin= 8.29D-04 ErrMax= 8.29D-04 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 5.23D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.29D-03 Coeff-Com: -0.994D+00 0.199D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.986D+00 0.199D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.76D-04 MaxDP=1.19D-02 DE=-2.09D-03 OVMax= 1.22D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.84090741013 Delta-E= -0.002228524729 Rises=F Damp=F DIIS: error= 4.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84090741013 IErMin= 3 ErrMin= 4.78D-04 ErrMax= 4.78D-04 EMaxC= 1.00D-01 BMatC= 3.75D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.78D-03 Coeff-Com: -0.624D+00 0.117D+01 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.621D+00 0.117D+01 0.455D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.69D-05 MaxDP=4.01D-03 DE=-2.23D-03 OVMax= 5.69D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84103162705 Delta-E= -0.000124216924 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84103162705 IErMin= 4 ErrMin= 1.47D-04 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 3.75D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 Coeff-Com: -0.259D+00 0.479D+00 0.245D+00 0.535D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.259D+00 0.478D+00 0.244D+00 0.536D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=7.24D-04 DE=-1.24D-04 OVMax= 1.98D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.84103832255 Delta-E= -0.000006695493 Rises=F Damp=F DIIS: error= 4.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84103832255 IErMin= 5 ErrMin= 4.97D-05 ErrMax= 4.97D-05 EMaxC= 1.00D-01 BMatC= 1.66D-06 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.190D-01 0.363D-01 0.241D+00 0.715D+00 Coeff: -0.118D-01 0.190D-01 0.363D-01 0.241D+00 0.715D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.22D-06 MaxDP=4.21D-04 DE=-6.70D-06 OVMax= 1.22D-03 Cycle 6 Pass 1 IDiag 1: E= -1268.84103910818 Delta-E= -0.000000785639 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84103910818 IErMin= 6 ErrMin= 3.72D-05 ErrMax= 3.72D-05 EMaxC= 1.00D-01 BMatC= 7.20D-07 BMatP= 1.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-01-0.636D-01-0.128D-01 0.807D-01 0.476D+00 0.487D+00 Coeff: 0.333D-01-0.636D-01-0.128D-01 0.807D-01 0.476D+00 0.487D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=1.70D-04 DE=-7.86D-07 OVMax= 5.74D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84103941283 Delta-E= -0.000000304651 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84103941283 IErMin= 7 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 6.73D-08 BMatP= 7.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-01-0.379D-01-0.134D-01-0.135D-02 0.115D+00 0.246D+00 Coeff-Com: 0.672D+00 Coeff: 0.202D-01-0.379D-01-0.134D-01-0.135D-02 0.115D+00 0.246D+00 Coeff: 0.672D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=8.76D-05 DE=-3.05D-07 OVMax= 3.60D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84103946590 Delta-E= -0.000000053070 Rises=F Damp=F DIIS: error= 6.16D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84103946590 IErMin= 8 ErrMin= 6.16D-06 ErrMax= 6.16D-06 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 6.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-02-0.620D-02-0.439D-02-0.205D-01-0.578D-01 0.140D-01 Coeff-Com: 0.400D+00 0.672D+00 Coeff: 0.347D-02-0.620D-02-0.439D-02-0.205D-01-0.578D-01 0.140D-01 Coeff: 0.400D+00 0.672D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=5.03D-05 DE=-5.31D-08 OVMax= 2.23D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84103948103 Delta-E= -0.000000015124 Rises=F Damp=F DIIS: error= 2.84D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84103948103 IErMin= 9 ErrMin= 2.84D-06 ErrMax= 2.84D-06 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.397D-02 0.221D-03-0.103D-01-0.560D-01-0.453D-01 Coeff-Com: 0.769D-01 0.392D+00 0.640D+00 Coeff: -0.202D-02 0.397D-02 0.221D-03-0.103D-01-0.560D-01-0.453D-01 Coeff: 0.769D-01 0.392D+00 0.640D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=2.40D-05 DE=-1.51D-08 OVMax= 8.81D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84103948386 Delta-E= -0.000000002830 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84103948386 IErMin=10 ErrMin= 9.56D-07 ErrMax= 9.56D-07 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 4.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.313D-02 0.794D-03-0.271D-02-0.239D-01-0.280D-01 Coeff-Com: -0.781D-02 0.131D+00 0.356D+00 0.573D+00 Coeff: -0.164D-02 0.313D-02 0.794D-03-0.271D-02-0.239D-01-0.280D-01 Coeff: -0.781D-02 0.131D+00 0.356D+00 0.573D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=5.86D-06 DE=-2.83D-09 OVMax= 1.99D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.84103948415 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84103948415 IErMin=11 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 5.39D-11 BMatP= 6.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-03 0.575D-03 0.278D-03 0.638D-03 0.180D-03-0.403D-02 Coeff-Com: -0.177D-01-0.170D-01 0.442D-01 0.225D+00 0.768D+00 Coeff: -0.309D-03 0.575D-03 0.278D-03 0.638D-03 0.180D-03-0.403D-02 Coeff: -0.177D-01-0.170D-01 0.442D-01 0.225D+00 0.768D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.86D-08 MaxDP=3.94D-06 DE=-2.91D-10 OVMax= 9.01D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84103948420 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 9.23D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84103948420 IErMin=12 ErrMin= 9.23D-08 ErrMax= 9.23D-08 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 5.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.973D-04-0.193D-03 0.210D-04 0.658D-03 0.315D-02 0.227D-02 Coeff-Com: -0.481D-02-0.218D-01-0.304D-01 0.425D-02 0.321D+00 0.726D+00 Coeff: 0.973D-04-0.193D-03 0.210D-04 0.658D-03 0.315D-02 0.227D-02 Coeff: -0.481D-02-0.218D-01-0.304D-01 0.425D-02 0.321D+00 0.726D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=2.14D-06 DE=-4.59D-11 OVMax= 4.85D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.84103948421 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 6.57D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84103948421 IErMin=13 ErrMin= 6.57D-08 ErrMax= 6.57D-08 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 9.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.252D-03-0.723D-04 0.169D-03 0.175D-02 0.228D-02 Coeff-Com: 0.101D-02-0.848D-02-0.277D-01-0.492D-01-0.232D-01 0.431D+00 Coeff-Com: 0.673D+00 Coeff: 0.132D-03-0.252D-03-0.723D-04 0.169D-03 0.175D-02 0.228D-02 Coeff: 0.101D-02-0.848D-02-0.277D-01-0.492D-01-0.232D-01 0.431D+00 Coeff: 0.673D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=1.42D-06 DE=-1.91D-11 OVMax= 3.43D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.84103948422 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.84103948422 IErMin=14 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 4.91D-13 BMatP= 3.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.486D-04-0.916D-04-0.379D-04-0.270D-04 0.285D-03 0.707D-03 Coeff-Com: 0.173D-02-0.113D-03-0.948D-02-0.267D-01-0.657D-01 0.993D-01 Coeff-Com: 0.314D+00 0.686D+00 Coeff: 0.486D-04-0.916D-04-0.379D-04-0.270D-04 0.285D-03 0.707D-03 Coeff: 0.173D-02-0.113D-03-0.948D-02-0.267D-01-0.657D-01 0.993D-01 Coeff: 0.314D+00 0.686D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=8.73D-09 MaxDP=7.05D-07 DE=-3.18D-12 OVMax= 1.11D-06 SCF Done: E(UB+HF-LYP) = -1268.84103948 A.U. after 14 cycles Convg = 0.8726D-08 -V/T = 3.0314 S**2 = 0.7589 KE= 6.246049420752D+02 PE=-6.295573520791D+03 EE= 2.638858241786D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 Leave Link 502 at Tue Jul 15 20:47:33 2008, MaxMem= 1009254400 cpu: 887.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18530. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 20:47:52 2008, MaxMem= 1009254400 cpu: 33.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 20:48:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 20:49:17 2008, MaxMem= 1009254400 cpu: 251.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.16715546D+00-5.18229645D-01 1.11097595D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000583254 0.000016678 -0.000338770 2 6 0.000730005 0.000377908 0.000873933 3 6 -0.001079267 -0.000240884 -0.000574091 4 6 0.000168511 -0.000155745 -0.000027714 5 6 -0.000382806 0.000137293 -0.001221191 6 7 -0.000202853 -0.000346636 0.001016956 7 1 -0.000118272 -0.000105646 -0.000332325 8 1 0.000464879 0.000270445 0.000435924 9 1 0.000219923 -0.000037028 -0.000077073 10 1 -0.000395722 -0.000085344 -0.000304555 11 1 -0.000262226 -0.000334802 0.000278050 12 47 -0.000144151 0.000806189 0.001211739 13 47 0.000395599 -0.000116812 -0.000110826 14 47 -0.000150651 -0.000098145 -0.000896631 15 47 -0.000151721 -0.000744542 -0.000328109 16 47 -0.000039649 0.000337431 -0.000241926 17 47 0.000009073 0.000467452 0.001119083 18 47 0.000356072 -0.000147813 -0.000482474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221191 RMS 0.000498278 Leave Link 716 at Tue Jul 15 20:49:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001644290 RMS 0.000379902 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.25D+00 RLast= 4.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00234 0.00292 0.00662 0.00816 Eigenvalues --- 0.01436 0.01907 0.01952 0.01960 0.02020 Eigenvalues --- 0.02030 0.02091 0.02128 0.02387 0.02493 Eigenvalues --- 0.04451 0.05723 0.06524 0.07185 0.07381 Eigenvalues --- 0.07824 0.09227 0.09315 0.09907 0.10902 Eigenvalues --- 0.11886 0.15996 0.16000 0.16002 0.16074 Eigenvalues --- 0.16193 0.18995 0.22003 0.22460 0.22777 Eigenvalues --- 0.23881 0.25082 0.34930 0.34981 0.35180 Eigenvalues --- 0.35401 0.35892 0.41128 0.42356 0.44487 Eigenvalues --- 0.46060 0.51479 0.578021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.44849278D-04. Quartic linear search produced a step of 0.19337. Iteration 1 RMS(Cart)= 0.03169932 RMS(Int)= 0.00254747 Iteration 2 RMS(Cart)= 0.00189002 RMS(Int)= 0.00152178 Iteration 3 RMS(Cart)= 0.00002122 RMS(Int)= 0.00152169 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00152169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 -0.00021 -0.00011 -0.00026 -0.00036 2.65088 R2 2.57736 -0.00079 0.00015 -0.00123 -0.00108 2.57628 R3 2.05257 -0.00069 0.00013 -0.00119 -0.00106 2.05150 R4 2.66567 -0.00164 0.00023 -0.00227 -0.00204 2.66363 R5 2.05179 -0.00022 0.00004 -0.00041 -0.00037 2.05142 R6 2.65715 0.00003 -0.00006 0.00016 0.00010 2.65725 R7 2.05418 -0.00033 0.00004 -0.00060 -0.00056 2.05362 R8 2.65435 -0.00020 -0.00002 -0.00019 -0.00020 2.65414 R9 2.05264 -0.00050 0.00010 -0.00094 -0.00084 2.05180 R10 2.57550 -0.00140 0.00028 -0.00134 -0.00106 2.57443 R11 2.05461 -0.00042 0.00024 -0.00095 -0.00070 2.05391 R12 4.26720 -0.00030 0.00348 0.00055 0.00402 4.27122 R13 5.40162 -0.00004 0.01331 0.00775 0.02100 5.42262 R14 5.08335 0.00076 -0.00480 0.00709 0.00154 5.08489 R15 5.56818 0.00032 -0.01704 -0.00944 -0.02610 5.54208 R16 5.31735 -0.00035 0.00233 -0.00138 0.00094 5.31830 R17 5.29202 0.00008 0.00174 0.00248 0.00461 5.29663 R18 5.17585 -0.00031 -0.00543 -0.00527 -0.01301 5.16284 R19 5.44244 0.00080 -0.00431 0.00770 0.00343 5.44587 R20 5.29388 0.00002 0.00320 0.00179 0.00719 5.30107 R21 5.04314 -0.00044 0.00111 -0.00442 -0.00331 5.03982 A1 2.13097 0.00028 0.00014 0.00062 0.00077 2.13174 A2 2.11844 -0.00020 0.00015 -0.00043 -0.00028 2.11815 A3 2.03378 -0.00009 -0.00029 -0.00020 -0.00049 2.03328 A4 2.07612 -0.00019 0.00008 -0.00042 -0.00034 2.07578 A5 2.08966 0.00010 0.00001 0.00014 0.00015 2.08981 A6 2.11740 0.00009 -0.00009 0.00028 0.00019 2.11759 A7 2.07484 -0.00005 -0.00012 0.00003 -0.00009 2.07475 A8 2.10415 -0.00014 -0.00002 -0.00066 -0.00069 2.10346 A9 2.10419 0.00019 0.00014 0.00064 0.00078 2.10496 A10 2.07782 0.00013 0.00001 0.00031 0.00032 2.07814 A11 2.12653 -0.00002 0.00026 -0.00016 0.00009 2.12662 A12 2.07883 -0.00011 -0.00027 -0.00013 -0.00040 2.07843 A13 2.13020 -0.00030 0.00021 -0.00069 -0.00048 2.12972 A14 2.10514 0.00010 -0.00054 0.00023 -0.00032 2.10482 A15 2.04784 0.00020 0.00033 0.00049 0.00080 2.04864 A16 2.07642 0.00012 -0.00033 0.00016 -0.00018 2.07624 A17 2.10010 0.00039 0.00340 0.00565 0.00903 2.10913 A18 2.10646 -0.00051 -0.00311 -0.00582 -0.00895 2.09752 A19 2.10996 0.00004 -0.01246 -0.00021 -0.01289 2.09706 A20 3.11086 0.00012 0.01345 0.00221 0.01554 3.12640 A21 2.07493 0.00021 0.01012 0.00116 0.01130 2.08623 A22 2.09797 -0.00024 0.00228 -0.00107 0.00137 2.09934 A23 2.22317 -0.00008 -0.00035 -0.00231 -0.00247 2.22070 A24 2.49758 0.00031 0.02804 0.00891 0.03735 2.53493 A25 1.82309 0.00020 -0.00829 -0.00071 -0.00686 1.81623 A26 2.61953 -0.00016 -0.00269 -0.00251 -0.00959 2.60994 A27 2.61118 0.00011 -0.00084 0.00067 0.00169 2.61287 A28 2.39137 0.00101 0.01293 0.01657 0.02189 2.41326 A29 2.85302 -0.00029 0.00364 0.01274 0.00854 2.86155 D1 0.00010 0.00001 -0.00014 -0.00233 -0.00248 -0.00237 D2 3.13993 0.00002 -0.00032 0.00060 0.00028 3.14020 D3 -3.13979 0.00005 -0.00045 0.00196 0.00148 -3.13830 D4 0.00004 0.00006 -0.00064 0.00489 0.00424 0.00428 D5 -0.00183 0.00002 -0.00035 0.00296 0.00262 0.00079 D6 3.11828 0.00003 -0.00454 0.00247 -0.00214 3.11614 D7 3.13814 -0.00002 -0.00005 -0.00113 -0.00116 3.13698 D8 -0.02494 -0.00001 -0.00424 -0.00163 -0.00592 -0.03086 D9 0.00234 -0.00004 0.00064 -0.00204 -0.00140 0.00095 D10 -3.14128 0.00001 0.00014 0.00497 0.00511 -3.13616 D11 -3.13745 -0.00006 0.00083 -0.00502 -0.00420 3.14154 D12 0.00211 0.00000 0.00033 0.00200 0.00231 0.00443 D13 -0.00305 0.00005 -0.00066 0.00560 0.00495 0.00191 D14 3.14148 0.00003 -0.00062 0.00261 0.00198 -3.13973 D15 3.14058 0.00000 -0.00015 -0.00141 -0.00156 3.13901 D16 0.00191 -0.00003 -0.00012 -0.00441 -0.00454 -0.00262 D17 0.00137 -0.00003 0.00018 -0.00514 -0.00497 -0.00360 D18 3.13792 0.00010 -0.00143 0.00202 0.00057 3.13849 D19 3.14011 -0.00001 0.00014 -0.00222 -0.00208 3.13803 D20 -0.00652 0.00013 -0.00146 0.00493 0.00346 -0.00306 D21 0.00108 0.00000 0.00033 0.00083 0.00117 0.00225 D22 -3.11895 -0.00003 0.00454 0.00118 0.00566 -3.11328 D23 -3.13563 -0.00013 0.00189 -0.00610 -0.00420 -3.13983 D24 0.02753 -0.00016 0.00610 -0.00575 0.00029 0.02782 D25 0.46741 -0.00013 -0.00467 -0.01710 -0.02110 0.44631 D26 -2.79239 0.00000 0.01484 -0.01559 -0.00074 -2.79313 D27 -2.64665 -0.00005 -0.00017 -0.01213 -0.01298 -2.65963 D28 -2.69604 -0.00010 -0.00894 -0.01753 -0.02580 -2.72184 D29 0.32734 0.00003 0.01057 -0.01602 -0.00544 0.32190 D30 0.47309 -0.00002 -0.00444 -0.01256 -0.01768 0.45541 D31 0.57935 -0.00014 -0.01358 -0.00596 -0.02261 0.55674 D32 -0.44084 -0.00016 0.00231 -0.00040 0.00460 -0.43624 D33 -2.53491 -0.00006 -0.00907 -0.00104 -0.01424 -2.54915 D34 2.72809 -0.00008 0.00681 0.00452 0.01296 2.74105 D35 2.39288 0.00068 0.05868 0.01648 0.07306 2.46594 D36 -1.00742 -0.00069 0.01874 -0.00756 0.00980 -0.99762 D37 -0.45804 -0.00096 0.01302 -0.05928 -0.04732 -0.50536 D38 0.32415 -0.00040 -0.00164 -0.05631 -0.05814 0.26601 Item Value Threshold Converged? Maximum Force 0.001644 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.135604 0.001800 NO RMS Displacement 0.031569 0.001200 NO Predicted change in Energy=-9.595596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 20:49:38 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959894 0.230373 -0.300274 2 6 0 0.777842 0.392633 1.081150 3 6 0 1.871790 0.803037 1.869581 4 6 0 3.109364 1.037306 1.244437 5 6 0 3.217134 0.857836 -0.144386 6 7 0 2.159847 0.459344 -0.905501 7 1 0 1.760934 0.931913 2.942934 8 1 0 0.143879 -0.081191 -0.944939 9 1 0 -0.195328 0.200706 1.522234 10 1 0 3.983826 1.353044 1.805253 11 1 0 4.160989 1.034698 -0.653477 12 47 0 2.417053 0.137087 -3.127808 13 47 0 0.153689 0.319704 -4.882240 14 47 0 2.763715 -0.248975 -5.768114 15 47 0 5.060552 -0.556812 -4.191478 16 47 0 7.414883 -1.847769 -3.686800 17 47 0 6.899732 0.500189 -2.240809 18 47 0 6.998931 2.497400 -0.476161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.422347 1.409531 0.000000 4 C 2.767218 2.424513 1.406157 0.000000 5 C 2.348008 2.769205 2.422605 1.404512 0.000000 6 N 1.363310 2.420985 2.811082 2.420302 1.362332 7 H 3.413534 2.173369 1.086731 2.171235 3.414315 8 H 1.085609 2.175191 3.418927 3.852079 3.311730 9 H 2.157998 1.085566 2.180924 3.420244 3.854133 10 H 3.851986 3.424186 2.183425 1.085766 2.152705 11 H 3.319442 3.855757 3.414663 2.169792 1.086884 12 Ag 3.182289 4.524118 5.070967 4.517325 3.171816 13 Ag 4.653210 5.996407 6.983736 6.840113 5.667587 14 Ag 5.777614 7.160151 7.761227 7.137918 5.749517 15 Ag 5.707585 6.858837 6.982394 5.991454 4.666730 16 Ag 7.579849 8.473668 8.284082 7.153897 6.122915 17 Ag 6.254610 6.965954 6.501325 5.177096 4.252579 18 Ag 6.452930 6.749608 5.887355 4.496784 4.135243 6 7 8 9 10 6 N 0.000000 7 H 3.897808 0.000000 8 H 2.087549 4.330913 0.000000 9 H 3.392292 2.525869 2.506287 0.000000 10 H 3.387298 2.532374 4.936171 4.344343 0.000000 11 H 2.097407 4.324927 4.179394 4.940320 2.485575 12 Ag 2.260233 6.157609 3.159096 5.333993 5.316805 13 Ag 4.456301 8.011952 3.957669 6.415081 7.775622 14 Ag 4.950897 8.847736 5.491331 7.880821 7.836519 15 Ag 4.499367 8.000226 5.910999 7.800296 6.384956 16 Ag 6.377601 9.145881 7.969071 9.446989 7.223572 17 Ag 4.924553 7.311964 6.903538 8.036795 5.059692 18 Ag 5.268277 6.448067 7.338980 7.811899 3.950349 11 12 13 14 15 11 H 0.000000 12 Ag 3.157425 0.000000 13 Ag 5.869591 2.869529 0.000000 14 Ag 5.455246 2.690806 2.814321 0.000000 15 Ag 3.982407 2.932742 5.032170 2.802857 0.000000 16 Ag 5.300707 5.406517 7.671502 5.340541 2.732059 17 Ag 3.210302 4.583996 7.246987 5.487237 2.881829 18 Ag 3.197633 5.796198 8.426935 7.313303 5.185470 16 17 18 16 Ag 0.000000 17 Ag 2.805205 0.000000 18 Ag 5.418645 2.666960 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1369293 0.0750403 0.0543456 Leave Link 202 at Tue Jul 15 20:49:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.2628607546 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 20:50:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18507. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 20:50:16 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 20:50:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7588 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10218.5044578306 Leave Link 401 at Tue Jul 15 20:50:48 2008, MaxMem= 1009254400 cpu: 38.2 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84036660116 DIIS: error= 1.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84036660116 IErMin= 1 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 9.61D-04 BMatP= 9.61D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 GapD= 0.044 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.77D-04 MaxDP=9.73D-03 OVMax= 8.01D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84053978824 Delta-E= -0.000173187078 Rises=F Damp=T DIIS: error= 8.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84053978824 IErMin= 2 ErrMin= 8.81D-04 ErrMax= 8.81D-04 EMaxC= 1.00D-01 BMatC= 5.69D-04 BMatP= 9.61D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.81D-03 Coeff-Com: -0.320D+01 0.420D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.318D+01 0.418D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=7.72D-03 DE=-1.73D-04 OVMax= 4.57D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84109859319 Delta-E= -0.000558804945 Rises=F Damp=F DIIS: error= 2.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84109859319 IErMin= 3 ErrMin= 2.61D-04 ErrMax= 2.61D-04 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 5.69D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03 Coeff-Com: -0.192D+01 0.250D+01 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D+01 0.249D+01 0.428D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=1.34D-03 DE=-5.59D-04 OVMax= 2.60D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84111698937 Delta-E= -0.000018396183 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84111698937 IErMin= 4 ErrMin= 6.15D-05 ErrMax= 6.15D-05 EMaxC= 1.00D-01 BMatC= 3.14D-06 BMatP= 4.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D+00 0.978D+00 0.239D+00 0.540D+00 Coeff: -0.756D+00 0.978D+00 0.239D+00 0.540D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.45D-06 MaxDP=2.37D-04 DE=-1.84D-05 OVMax= 4.57D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84111789046 Delta-E= -0.000000901091 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84111789046 IErMin= 5 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 3.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D+00 0.158D+00 0.756D-01 0.291D+00 0.599D+00 Coeff: -0.124D+00 0.158D+00 0.756D-01 0.291D+00 0.599D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=1.15D-04 DE=-9.01D-07 OVMax= 2.34D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84111800194 Delta-E= -0.000000111483 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84111800194 IErMin= 6 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 4.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-01-0.451D-01 0.167D-01 0.111D+00 0.389D+00 0.494D+00 Coeff: 0.340D-01-0.451D-01 0.167D-01 0.111D+00 0.389D+00 0.494D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=5.85D-05 DE=-1.11D-07 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84111803633 Delta-E= -0.000000034389 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84111803633 IErMin= 7 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 7.93D-09 BMatP= 1.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-01-0.476D-01-0.234D-02 0.132D-01 0.104D+00 0.249D+00 Coeff-Com: 0.648D+00 Coeff: 0.365D-01-0.476D-01-0.234D-02 0.132D-01 0.104D+00 0.249D+00 Coeff: 0.648D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=2.96D-05 DE=-3.44D-08 OVMax= 9.38D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84111804091 Delta-E= -0.000000004575 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84111804091 IErMin= 8 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 7.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.162D-01-0.423D-02-0.141D-01-0.250D-01 0.260D-01 Coeff-Com: 0.363D+00 0.658D+00 Coeff: 0.126D-01-0.162D-01-0.423D-02-0.141D-01-0.250D-01 0.260D-01 Coeff: 0.363D+00 0.658D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=1.66D-05 DE=-4.57D-09 OVMax= 6.26D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84111804243 Delta-E= -0.000000001527 Rises=F Damp=F DIIS: error= 7.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84111804243 IErMin= 9 ErrMin= 7.67D-07 ErrMax= 7.67D-07 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-02 0.412D-02-0.548D-03-0.759D-02-0.302D-01-0.490D-01 Coeff-Com: -0.203D-01 0.283D+00 0.824D+00 Coeff: -0.312D-02 0.412D-02-0.548D-03-0.759D-02-0.302D-01-0.490D-01 Coeff: -0.203D-01 0.283D+00 0.824D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=7.51D-06 DE=-1.53D-09 OVMax= 3.84D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84111804277 Delta-E= -0.000000000337 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84111804277 IErMin=10 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.497D-02 0.429D-03-0.209D-02-0.129D-01-0.316D-01 Coeff-Com: -0.745D-01 0.488D-01 0.473D+00 0.598D+00 Coeff: -0.380D-02 0.497D-02 0.429D-03-0.209D-02-0.129D-01-0.316D-01 Coeff: -0.745D-01 0.488D-01 0.473D+00 0.598D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=2.37D-06 DE=-3.37D-10 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.84111804282 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84111804282 IErMin=11 ErrMin= 9.80D-08 ErrMax= 9.80D-08 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 7.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02 0.224D-02 0.338D-03 0.101D-03-0.307D-02-0.106D-01 Coeff-Com: -0.382D-01-0.151D-01 0.148D+00 0.316D+00 0.602D+00 Coeff: -0.172D-02 0.224D-02 0.338D-03 0.101D-03-0.307D-02-0.106D-01 Coeff: -0.382D-01-0.151D-01 0.148D+00 0.316D+00 0.602D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.14D-06 DE=-4.55D-11 OVMax= 3.52D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84111804281 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.84111804282 IErMin=12 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 9.06D-13 BMatP= 9.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.225D-03 0.725D-04 0.301D-03 0.543D-03-0.255D-04 Coeff-Com: -0.584D-02-0.149D-01-0.173D-04 0.485D-01 0.236D+00 0.735D+00 Coeff: -0.175D-03 0.225D-03 0.725D-04 0.301D-03 0.543D-03-0.255D-04 Coeff: -0.584D-02-0.149D-01-0.173D-04 0.485D-01 0.236D+00 0.735D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.96D-09 MaxDP=3.04D-07 DE= 9.55D-12 OVMax= 1.28D-06 SCF Done: E(UB+HF-LYP) = -1268.84111804 A.U. after 12 cycles Convg = 0.8964D-08 -V/T = 3.0314 S**2 = 0.7589 KE= 6.246123345520D+02 PE=-6.291568919084D+03 EE= 2.636852605735D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 Leave Link 502 at Tue Jul 15 20:54:15 2008, MaxMem= 1009254400 cpu: 780.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18507. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 20:54:34 2008, MaxMem= 1009254400 cpu: 33.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 20:54:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 20:55:58 2008, MaxMem= 1009254400 cpu: 249.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.16719211D+00-5.05443028D-01 1.11475765D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205933 0.000384244 -0.000700338 2 6 0.000361264 0.000081250 0.000591674 3 6 -0.000390752 -0.000611583 -0.000204991 4 6 0.000068457 0.000346694 -0.000084663 5 6 0.000034048 -0.000245303 -0.000460679 6 7 0.000122298 -0.000437683 0.000472719 7 1 -0.000060496 0.000146060 -0.000152643 8 1 0.000207742 0.000012329 0.000205947 9 1 0.000073760 0.000020830 -0.000072047 10 1 -0.000193308 0.000006338 -0.000095369 11 1 -0.000063699 0.000017116 0.000067406 12 47 -0.000865019 0.000784862 0.001147607 13 47 0.000675663 -0.000130910 -0.000010039 14 47 -0.000243323 -0.000072540 -0.000649214 15 47 -0.000309419 -0.000508183 -0.000543351 16 47 0.000244431 0.000174495 0.000055333 17 47 0.000237917 0.000416192 0.000729695 18 47 -0.000105496 -0.000384207 -0.000297045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147607 RMS 0.000388855 Leave Link 716 at Tue Jul 15 20:56:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000751470 RMS 0.000242920 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Trust test= 8.19D-01 RLast= 1.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00095 0.00234 0.00278 0.00524 0.00817 Eigenvalues --- 0.01440 0.01922 0.01953 0.01992 0.02019 Eigenvalues --- 0.02079 0.02103 0.02151 0.02475 0.02822 Eigenvalues --- 0.04191 0.05631 0.06504 0.07143 0.07349 Eigenvalues --- 0.07698 0.09291 0.09341 0.10074 0.10905 Eigenvalues --- 0.11943 0.15989 0.16000 0.16002 0.16058 Eigenvalues --- 0.16192 0.19106 0.22003 0.22221 0.22785 Eigenvalues --- 0.23945 0.25126 0.34930 0.34981 0.35181 Eigenvalues --- 0.35399 0.35890 0.41132 0.42391 0.44448 Eigenvalues --- 0.46111 0.51388 0.576301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.38344679D-05. Quartic linear search produced a step of -0.02615. Iteration 1 RMS(Cart)= 0.00457848 RMS(Int)= 0.01478350 Iteration 2 RMS(Cart)= 0.00050016 RMS(Int)= 0.01460433 Iteration 3 RMS(Cart)= 0.00048737 RMS(Int)= 0.01442981 Iteration 4 RMS(Cart)= 0.00047509 RMS(Int)= 0.01425975 Iteration 5 RMS(Cart)= 0.00046330 RMS(Int)= 0.01409396 Iteration 6 RMS(Cart)= 0.00045197 RMS(Int)= 0.01393229 Iteration 7 RMS(Cart)= 0.00044107 RMS(Int)= 0.01377458 Iteration 8 RMS(Cart)= 0.00043058 RMS(Int)= 0.01362066 Iteration 9 RMS(Cart)= 0.00042049 RMS(Int)= 0.01347041 Iteration 10 RMS(Cart)= 0.00041076 RMS(Int)= 0.01332368 Iteration 11 RMS(Cart)= 0.00040138 RMS(Int)= 0.01318034 Iteration 12 RMS(Cart)= 0.00039234 RMS(Int)= 0.01304027 Iteration 13 RMS(Cart)= 0.00038362 RMS(Int)= 0.01290336 Iteration 14 RMS(Cart)= 0.00037520 RMS(Int)= 0.01276950 Iteration 15 RMS(Cart)= 0.00036706 RMS(Int)= 0.01263857 Iteration 16 RMS(Cart)= 0.00035920 RMS(Int)= 0.01251049 Iteration 17 RMS(Cart)= 0.00035161 RMS(Int)= 0.01238515 Iteration 18 RMS(Cart)= 0.00034426 RMS(Int)= 0.01226246 Iteration 19 RMS(Cart)= 0.00033715 RMS(Int)= 0.01214234 Iteration 20 RMS(Cart)= 0.00033027 RMS(Int)= 0.01202470 Iteration 21 RMS(Cart)= 0.00032361 RMS(Int)= 0.01190946 Iteration 22 RMS(Cart)= 0.00031716 RMS(Int)= 0.01179656 Iteration 23 RMS(Cart)= 0.00031090 RMS(Int)= 0.01168590 Iteration 24 RMS(Cart)= 0.00030484 RMS(Int)= 0.01157743 Iteration 25 RMS(Cart)= 0.00029896 RMS(Int)= 0.01147108 Iteration 26 RMS(Cart)= 0.00029325 RMS(Int)= 0.01136678 Iteration 27 RMS(Cart)= 0.00028772 RMS(Int)= 0.01126448 Iteration 28 RMS(Cart)= 0.00028234 RMS(Int)= 0.01116411 Iteration 29 RMS(Cart)= 0.00027711 RMS(Int)= 0.01106562 Iteration 30 RMS(Cart)= 0.00027204 RMS(Int)= 0.01096896 Iteration 31 RMS(Cart)= 0.00026712 RMS(Int)= 0.01087406 Iteration 32 RMS(Cart)= 0.00026233 RMS(Int)= 0.01078089 Iteration 33 RMS(Cart)= 0.00025768 RMS(Int)= 0.01068939 Iteration 34 RMS(Cart)= 0.00025315 RMS(Int)= 0.01059952 Iteration 35 RMS(Cart)= 0.00024874 RMS(Int)= 0.01051123 Iteration 36 RMS(Cart)= 0.00024446 RMS(Int)= 0.01042448 Iteration 37 RMS(Cart)= 0.00024028 RMS(Int)= 0.01033923 Iteration 38 RMS(Cart)= 0.00023622 RMS(Int)= 0.01025543 Iteration 39 RMS(Cart)= 0.00023226 RMS(Int)= 0.01017306 Iteration 40 RMS(Cart)= 0.00022841 RMS(Int)= 0.01009207 Iteration 41 RMS(Cart)= 0.00022465 RMS(Int)= 0.01001243 Iteration 42 RMS(Cart)= 0.00022099 RMS(Int)= 0.00993410 Iteration 43 RMS(Cart)= 0.00021742 RMS(Int)= 0.00985705 Iteration 44 RMS(Cart)= 0.00021394 RMS(Int)= 0.00978124 Iteration 45 RMS(Cart)= 0.00021054 RMS(Int)= 0.00970666 Iteration 46 RMS(Cart)= 0.00020723 RMS(Int)= 0.00963326 Iteration 47 RMS(Cart)= 0.00020400 RMS(Int)= 0.00956102 Iteration 48 RMS(Cart)= 0.00020084 RMS(Int)= 0.00948991 Iteration 49 RMS(Cart)= 0.00019776 RMS(Int)= 0.00941990 Iteration 50 RMS(Cart)= 0.00019476 RMS(Int)= 0.00935097 Iteration 51 RMS(Cart)= 0.00019182 RMS(Int)= 0.00928309 Iteration 52 RMS(Cart)= 0.00018895 RMS(Int)= 0.00921623 Iteration 53 RMS(Cart)= 0.00018615 RMS(Int)= 0.00915038 Iteration 54 RMS(Cart)= 0.00018341 RMS(Int)= 0.00908551 Iteration 55 RMS(Cart)= 0.00018073 RMS(Int)= 0.00902160 Iteration 56 RMS(Cart)= 0.00017811 RMS(Int)= 0.00895862 Iteration 57 RMS(Cart)= 0.00017555 RMS(Int)= 0.00889656 Iteration 58 RMS(Cart)= 0.00017305 RMS(Int)= 0.00883540 Iteration 59 RMS(Cart)= 0.00017060 RMS(Int)= 0.00877510 Iteration 60 RMS(Cart)= 0.00016820 RMS(Int)= 0.00871567 Iteration 61 RMS(Cart)= 0.00016586 RMS(Int)= 0.00865707 Iteration 62 RMS(Cart)= 0.00016357 RMS(Int)= 0.00859929 Iteration 63 RMS(Cart)= 0.00016132 RMS(Int)= 0.00854231 Iteration 64 RMS(Cart)= 0.00015912 RMS(Int)= 0.00848612 Iteration 65 RMS(Cart)= 0.00015697 RMS(Int)= 0.00843070 Iteration 66 RMS(Cart)= 0.00015486 RMS(Int)= 0.00837603 Iteration 67 RMS(Cart)= 0.00015280 RMS(Int)= 0.00832209 Iteration 68 RMS(Cart)= 0.00015077 RMS(Int)= 0.00826888 Iteration 69 RMS(Cart)= 0.00014879 RMS(Int)= 0.00821638 Iteration 70 RMS(Cart)= 0.00014685 RMS(Int)= 0.00816456 Iteration 71 RMS(Cart)= 0.00014495 RMS(Int)= 0.00811343 Iteration 72 RMS(Cart)= 0.00014308 RMS(Int)= 0.00806296 Iteration 73 RMS(Cart)= 0.00014125 RMS(Int)= 0.00801315 Iteration 74 RMS(Cart)= 0.00013946 RMS(Int)= 0.00796397 Iteration 75 RMS(Cart)= 0.00013770 RMS(Int)= 0.00791542 Iteration 76 RMS(Cart)= 0.00013598 RMS(Int)= 0.00786748 Iteration 77 RMS(Cart)= 0.00013429 RMS(Int)= 0.00782015 Iteration 78 RMS(Cart)= 0.00013263 RMS(Int)= 0.00777341 Iteration 79 RMS(Cart)= 0.00013100 RMS(Int)= 0.00772724 Iteration 80 RMS(Cart)= 0.00012940 RMS(Int)= 0.00768165 Iteration 81 RMS(Cart)= 0.00012783 RMS(Int)= 0.00763662 Iteration 82 RMS(Cart)= 0.00012629 RMS(Int)= 0.00759213 Iteration 83 RMS(Cart)= 0.00012478 RMS(Int)= 0.00754818 Iteration 84 RMS(Cart)= 0.00012330 RMS(Int)= 0.00750476 Iteration 85 RMS(Cart)= 0.00012184 RMS(Int)= 0.00746186 Iteration 86 RMS(Cart)= 0.00012042 RMS(Int)= 0.00741947 Iteration 87 RMS(Cart)= 0.00011901 RMS(Int)= 0.00737757 Iteration 88 RMS(Cart)= 0.00011763 RMS(Int)= 0.00733617 Iteration 89 RMS(Cart)= 0.00011628 RMS(Int)= 0.00729525 Iteration 90 RMS(Cart)= 0.00011494 RMS(Int)= 0.00725480 Iteration 91 RMS(Cart)= 0.00011364 RMS(Int)= 0.00721482 Iteration 92 RMS(Cart)= 0.00011235 RMS(Int)= 0.00717530 Iteration 93 RMS(Cart)= 0.00011109 RMS(Int)= 0.00713622 Iteration 94 RMS(Cart)= 0.00010985 RMS(Int)= 0.00709759 Iteration 95 RMS(Cart)= 0.00010863 RMS(Int)= 0.00705939 Iteration 96 RMS(Cart)= 0.00010743 RMS(Int)= 0.00702162 Iteration 97 RMS(Cart)= 0.00010625 RMS(Int)= 0.00698426 Iteration 98 RMS(Cart)= 0.00010509 RMS(Int)= 0.00694732 Iteration 99 RMS(Cart)= 0.00010395 RMS(Int)= 0.00691079 Iteration100 RMS(Cart)= 0.00010282 RMS(Int)= 0.00687465 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00411761 RMS(Int)= 0.01328849 Iteration 2 RMS(Cart)= 0.00041052 RMS(Int)= 0.01314150 Iteration 3 RMS(Cart)= 0.00040079 RMS(Int)= 0.01299805 Iteration 4 RMS(Cart)= 0.00039142 RMS(Int)= 0.01285799 Iteration 5 RMS(Cart)= 0.00038239 RMS(Int)= 0.01272121 Iteration 6 RMS(Cart)= 0.00037371 RMS(Int)= 0.01258756 Iteration 7 RMS(Cart)= 0.00036532 RMS(Int)= 0.01245696 Iteration 8 RMS(Cart)= 0.00035724 RMS(Int)= 0.01232927 Iteration 9 RMS(Cart)= 0.00034945 RMS(Int)= 0.01220441 Iteration 10 RMS(Cart)= 0.00034192 RMS(Int)= 0.01208226 Iteration 11 RMS(Cart)= 0.00033465 RMS(Int)= 0.01196275 Iteration 12 RMS(Cart)= 0.00032763 RMS(Int)= 0.01184577 Iteration 13 RMS(Cart)= 0.00032084 RMS(Int)= 0.01173125 Iteration 14 RMS(Cart)= 0.00031427 RMS(Int)= 0.01161910 Iteration 15 RMS(Cart)= 0.00030791 RMS(Int)= 0.01150924 Iteration 16 RMS(Cart)= 0.00030176 RMS(Int)= 0.01140161 Iteration 17 RMS(Cart)= 0.00029579 RMS(Int)= 0.01129613 Iteration 18 RMS(Cart)= 0.00029002 RMS(Int)= 0.01119273 Iteration 19 RMS(Cart)= 0.00028442 RMS(Int)= 0.01109135 Iteration 20 RMS(Cart)= 0.00027899 RMS(Int)= 0.01099192 Iteration 21 RMS(Cart)= 0.00027372 RMS(Int)= 0.01089440 Iteration 22 RMS(Cart)= 0.00026861 RMS(Int)= 0.01079871 Iteration 23 RMS(Cart)= 0.00026365 RMS(Int)= 0.01070482 Iteration 24 RMS(Cart)= 0.00025884 RMS(Int)= 0.01061265 Iteration 25 RMS(Cart)= 0.00025416 RMS(Int)= 0.01052217 Iteration 26 RMS(Cart)= 0.00024961 RMS(Int)= 0.01043333 Iteration 27 RMS(Cart)= 0.00024519 RMS(Int)= 0.01034608 Iteration 28 RMS(Cart)= 0.00024089 RMS(Int)= 0.01026037 Iteration 29 RMS(Cart)= 0.00023671 RMS(Int)= 0.01017617 Iteration 30 RMS(Cart)= 0.00023265 RMS(Int)= 0.01009343 Iteration 31 RMS(Cart)= 0.00022869 RMS(Int)= 0.01001211 Iteration 32 RMS(Cart)= 0.00022484 RMS(Int)= 0.00993218 Iteration 33 RMS(Cart)= 0.00022108 RMS(Int)= 0.00985359 Iteration 34 RMS(Cart)= 0.00021743 RMS(Int)= 0.00977632 Iteration 35 RMS(Cart)= 0.00021387 RMS(Int)= 0.00970033 Iteration 36 RMS(Cart)= 0.00021040 RMS(Int)= 0.00962558 Iteration 37 RMS(Cart)= 0.00020702 RMS(Int)= 0.00955204 Iteration 38 RMS(Cart)= 0.00020372 RMS(Int)= 0.00947969 Iteration 39 RMS(Cart)= 0.00020051 RMS(Int)= 0.00940849 Iteration 40 RMS(Cart)= 0.00019737 RMS(Int)= 0.00933842 Iteration 41 RMS(Cart)= 0.00019431 RMS(Int)= 0.00926945 Iteration 42 RMS(Cart)= 0.00019132 RMS(Int)= 0.00920154 Iteration 43 RMS(Cart)= 0.00018841 RMS(Int)= 0.00913468 Iteration 44 RMS(Cart)= 0.00018556 RMS(Int)= 0.00906884 Iteration 45 RMS(Cart)= 0.00018278 RMS(Int)= 0.00900400 Iteration 46 RMS(Cart)= 0.00018007 RMS(Int)= 0.00894013 Iteration 47 RMS(Cart)= 0.00017741 RMS(Int)= 0.00887722 Iteration 48 RMS(Cart)= 0.00017482 RMS(Int)= 0.00881523 Iteration 49 RMS(Cart)= 0.00017229 RMS(Int)= 0.00875414 Iteration 50 RMS(Cart)= 0.00016981 RMS(Int)= 0.00869395 Iteration 51 RMS(Cart)= 0.00016739 RMS(Int)= 0.00863462 Iteration 52 RMS(Cart)= 0.00016502 RMS(Int)= 0.00857614 Iteration 53 RMS(Cart)= 0.00016270 RMS(Int)= 0.00851849 Iteration 54 RMS(Cart)= 0.00016044 RMS(Int)= 0.00846164 Iteration 55 RMS(Cart)= 0.00015822 RMS(Int)= 0.00840560 Iteration 56 RMS(Cart)= 0.00015605 RMS(Int)= 0.00835033 Iteration 57 RMS(Cart)= 0.00015393 RMS(Int)= 0.00829581 Iteration 58 RMS(Cart)= 0.00015185 RMS(Int)= 0.00824205 Iteration 59 RMS(Cart)= 0.00014981 RMS(Int)= 0.00818901 Iteration 60 RMS(Cart)= 0.00014782 RMS(Int)= 0.00813668 Iteration 61 RMS(Cart)= 0.00014586 RMS(Int)= 0.00808505 Iteration 62 RMS(Cart)= 0.00014395 RMS(Int)= 0.00803411 Iteration 63 RMS(Cart)= 0.00014208 RMS(Int)= 0.00798383 Iteration 64 RMS(Cart)= 0.00014024 RMS(Int)= 0.00793421 Iteration 65 RMS(Cart)= 0.00013844 RMS(Int)= 0.00788524 Iteration 66 RMS(Cart)= 0.00013667 RMS(Int)= 0.00783689 Iteration 67 RMS(Cart)= 0.00013494 RMS(Int)= 0.00778916 Iteration 68 RMS(Cart)= 0.00013325 RMS(Int)= 0.00774204 Iteration 69 RMS(Cart)= 0.00013158 RMS(Int)= 0.00769552 Iteration 70 RMS(Cart)= 0.00012995 RMS(Int)= 0.00764957 Iteration 71 RMS(Cart)= 0.00012835 RMS(Int)= 0.00760420 Iteration 72 RMS(Cart)= 0.00012678 RMS(Int)= 0.00755938 Iteration 73 RMS(Cart)= 0.00012524 RMS(Int)= 0.00751512 Iteration 74 RMS(Cart)= 0.00012373 RMS(Int)= 0.00747140 Iteration 75 RMS(Cart)= 0.00012224 RMS(Int)= 0.00742820 Iteration 76 RMS(Cart)= 0.00012079 RMS(Int)= 0.00738553 Iteration 77 RMS(Cart)= 0.00011936 RMS(Int)= 0.00734336 Iteration 78 RMS(Cart)= 0.00011795 RMS(Int)= 0.00730170 Iteration 79 RMS(Cart)= 0.00011657 RMS(Int)= 0.00726053 Iteration 80 RMS(Cart)= 0.00011522 RMS(Int)= 0.00721984 Iteration 81 RMS(Cart)= 0.00011389 RMS(Int)= 0.00717962 Iteration 82 RMS(Cart)= 0.00011258 RMS(Int)= 0.00713987 Iteration 83 RMS(Cart)= 0.00011130 RMS(Int)= 0.00710058 Iteration 84 RMS(Cart)= 0.00011004 RMS(Int)= 0.00706173 Iteration 85 RMS(Cart)= 0.00010880 RMS(Int)= 0.00702333 Iteration 86 RMS(Cart)= 0.00010758 RMS(Int)= 0.00698536 Iteration 87 RMS(Cart)= 0.00010639 RMS(Int)= 0.00694782 Iteration 88 RMS(Cart)= 0.00010521 RMS(Int)= 0.00691070 Iteration 89 RMS(Cart)= 0.00010406 RMS(Int)= 0.00687399 Iteration 90 RMS(Cart)= 0.00010292 RMS(Int)= 0.00683768 Iteration 91 RMS(Cart)= 0.00010180 RMS(Int)= 0.00680177 Iteration 92 RMS(Cart)= 0.00010070 RMS(Int)= 0.00676626 Iteration 93 RMS(Cart)= 0.00009962 RMS(Int)= 0.00673113 Iteration 94 RMS(Cart)= 0.00009856 RMS(Int)= 0.00669637 Iteration 95 RMS(Cart)= 0.00009751 RMS(Int)= 0.00666199 Iteration 96 RMS(Cart)= 0.00009648 RMS(Int)= 0.00662798 Iteration 97 RMS(Cart)= 0.00009547 RMS(Int)= 0.00659432 Iteration 98 RMS(Cart)= 0.00009447 RMS(Int)= 0.00656102 Iteration 99 RMS(Cart)= 0.00009349 RMS(Int)= 0.00652807 Iteration100 RMS(Cart)= 0.00009253 RMS(Int)= 0.00649546 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00365676 RMS(Int)= 0.01179286 Iteration 2 RMS(Cart)= 0.00038578 RMS(Int)= 0.01165479 Iteration 3 RMS(Cart)= 0.00037482 RMS(Int)= 0.01152069 Iteration 4 RMS(Cart)= 0.00036439 RMS(Int)= 0.01139036 Iteration 5 RMS(Cart)= 0.00035444 RMS(Int)= 0.01126363 Iteration 6 RMS(Cart)= 0.00034494 RMS(Int)= 0.01114032 Iteration 7 RMS(Cart)= 0.00033586 RMS(Int)= 0.01102029 Iteration 8 RMS(Cart)= 0.00032718 RMS(Int)= 0.01090340 Iteration 9 RMS(Cart)= 0.00031887 RMS(Int)= 0.01078950 Iteration 10 RMS(Cart)= 0.00031092 RMS(Int)= 0.01067847 Iteration 11 RMS(Cart)= 0.00030329 RMS(Int)= 0.01057019 Iteration 12 RMS(Cart)= 0.00029597 RMS(Int)= 0.01046455 Iteration 13 RMS(Cart)= 0.00028895 RMS(Int)= 0.01036143 Iteration 14 RMS(Cart)= 0.00028221 RMS(Int)= 0.01026075 Iteration 15 RMS(Cart)= 0.00027573 RMS(Int)= 0.01016240 Iteration 16 RMS(Cart)= 0.00026949 RMS(Int)= 0.01006630 Iteration 17 RMS(Cart)= 0.00026349 RMS(Int)= 0.00997235 Iteration 18 RMS(Cart)= 0.00025771 RMS(Int)= 0.00988048 Iteration 19 RMS(Cart)= 0.00025215 RMS(Int)= 0.00979062 Iteration 20 RMS(Cart)= 0.00024678 RMS(Int)= 0.00970269 Iteration 21 RMS(Cart)= 0.00024160 RMS(Int)= 0.00961662 Iteration 22 RMS(Cart)= 0.00023660 RMS(Int)= 0.00953234 Iteration 23 RMS(Cart)= 0.00023178 RMS(Int)= 0.00944980 Iteration 24 RMS(Cart)= 0.00022712 RMS(Int)= 0.00936893 Iteration 25 RMS(Cart)= 0.00022261 RMS(Int)= 0.00928969 Iteration 26 RMS(Cart)= 0.00021825 RMS(Int)= 0.00921200 Iteration 27 RMS(Cart)= 0.00021403 RMS(Int)= 0.00913584 Iteration 28 RMS(Cart)= 0.00020995 RMS(Int)= 0.00906113 Iteration 29 RMS(Cart)= 0.00020600 RMS(Int)= 0.00898785 Iteration 30 RMS(Cart)= 0.00020217 RMS(Int)= 0.00891594 Iteration 31 RMS(Cart)= 0.00019846 RMS(Int)= 0.00884536 Iteration 32 RMS(Cart)= 0.00019486 RMS(Int)= 0.00877608 Iteration 33 RMS(Cart)= 0.00019137 RMS(Int)= 0.00870804 Iteration 34 RMS(Cart)= 0.00018798 RMS(Int)= 0.00864122 Iteration 35 RMS(Cart)= 0.00018469 RMS(Int)= 0.00857558 Iteration 36 RMS(Cart)= 0.00018149 RMS(Int)= 0.00851108 Iteration 37 RMS(Cart)= 0.00017839 RMS(Int)= 0.00844770 Iteration 38 RMS(Cart)= 0.00017538 RMS(Int)= 0.00838540 Iteration 39 RMS(Cart)= 0.00017244 RMS(Int)= 0.00832414 Iteration 40 RMS(Cart)= 0.00016959 RMS(Int)= 0.00826391 Iteration 41 RMS(Cart)= 0.00016682 RMS(Int)= 0.00820467 Iteration 42 RMS(Cart)= 0.00016412 RMS(Int)= 0.00814640 Iteration 43 RMS(Cart)= 0.00016149 RMS(Int)= 0.00808907 Iteration 44 RMS(Cart)= 0.00015893 RMS(Int)= 0.00803265 Iteration 45 RMS(Cart)= 0.00015644 RMS(Int)= 0.00797713 Iteration 46 RMS(Cart)= 0.00015402 RMS(Int)= 0.00792247 Iteration 47 RMS(Cart)= 0.00015165 RMS(Int)= 0.00786866 Iteration 48 RMS(Cart)= 0.00014934 RMS(Int)= 0.00781568 Iteration 49 RMS(Cart)= 0.00014709 RMS(Int)= 0.00776350 Iteration 50 RMS(Cart)= 0.00014490 RMS(Int)= 0.00771211 Iteration 51 RMS(Cart)= 0.00014276 RMS(Int)= 0.00766148 Iteration 52 RMS(Cart)= 0.00014067 RMS(Int)= 0.00761159 Iteration 53 RMS(Cart)= 0.00013863 RMS(Int)= 0.00756244 Iteration 54 RMS(Cart)= 0.00013664 RMS(Int)= 0.00751400 Iteration 55 RMS(Cart)= 0.00013470 RMS(Int)= 0.00746625 Iteration 56 RMS(Cart)= 0.00013280 RMS(Int)= 0.00741918 Iteration 57 RMS(Cart)= 0.00013094 RMS(Int)= 0.00737277 Iteration 58 RMS(Cart)= 0.00012913 RMS(Int)= 0.00732701 Iteration 59 RMS(Cart)= 0.00012736 RMS(Int)= 0.00728189 Iteration 60 RMS(Cart)= 0.00012562 RMS(Int)= 0.00723738 Iteration 61 RMS(Cart)= 0.00012393 RMS(Int)= 0.00719348 Iteration 62 RMS(Cart)= 0.00012227 RMS(Int)= 0.00715017 Iteration 63 RMS(Cart)= 0.00012065 RMS(Int)= 0.00710744 Iteration 64 RMS(Cart)= 0.00011906 RMS(Int)= 0.00706528 Iteration 65 RMS(Cart)= 0.00011751 RMS(Int)= 0.00702367 Iteration 66 RMS(Cart)= 0.00011599 RMS(Int)= 0.00698260 Iteration 67 RMS(Cart)= 0.00011450 RMS(Int)= 0.00694206 Iteration 68 RMS(Cart)= 0.00011304 RMS(Int)= 0.00690204 Iteration 69 RMS(Cart)= 0.00011162 RMS(Int)= 0.00686254 Iteration 70 RMS(Cart)= 0.00011022 RMS(Int)= 0.00682353 Iteration 71 RMS(Cart)= 0.00010885 RMS(Int)= 0.00678501 Iteration 72 RMS(Cart)= 0.00010751 RMS(Int)= 0.00674697 Iteration 73 RMS(Cart)= 0.00010619 RMS(Int)= 0.00670940 Iteration 74 RMS(Cart)= 0.00010490 RMS(Int)= 0.00667229 Iteration 75 RMS(Cart)= 0.00010364 RMS(Int)= 0.00663562 Iteration 76 RMS(Cart)= 0.00010239 RMS(Int)= 0.00659941 Iteration 77 RMS(Cart)= 0.00010118 RMS(Int)= 0.00656362 Iteration 78 RMS(Cart)= 0.00009999 RMS(Int)= 0.00652826 Iteration 79 RMS(Cart)= 0.00009881 RMS(Int)= 0.00649332 Iteration 80 RMS(Cart)= 0.00009767 RMS(Int)= 0.00645879 Iteration 81 RMS(Cart)= 0.00009654 RMS(Int)= 0.00642465 Iteration 82 RMS(Cart)= 0.00009543 RMS(Int)= 0.00639092 Iteration 83 RMS(Cart)= 0.00009435 RMS(Int)= 0.00635757 Iteration 84 RMS(Cart)= 0.00009328 RMS(Int)= 0.00632460 Iteration 85 RMS(Cart)= 0.00009223 RMS(Int)= 0.00629200 Iteration 86 RMS(Cart)= 0.00009121 RMS(Int)= 0.00625977 Iteration 87 RMS(Cart)= 0.00009020 RMS(Int)= 0.00622789 Iteration 88 RMS(Cart)= 0.00008920 RMS(Int)= 0.00619637 Iteration 89 RMS(Cart)= 0.00008823 RMS(Int)= 0.00616520 Iteration 90 RMS(Cart)= 0.00008727 RMS(Int)= 0.00613437 Iteration 91 RMS(Cart)= 0.00008633 RMS(Int)= 0.00610387 Iteration 92 RMS(Cart)= 0.00008541 RMS(Int)= 0.00607371 Iteration 93 RMS(Cart)= 0.00008450 RMS(Int)= 0.00604386 Iteration 94 RMS(Cart)= 0.00008360 RMS(Int)= 0.00601434 Iteration 95 RMS(Cart)= 0.00008273 RMS(Int)= 0.00598512 Iteration 96 RMS(Cart)= 0.00008186 RMS(Int)= 0.00595622 Iteration 97 RMS(Cart)= 0.00008101 RMS(Int)= 0.00592762 Iteration 98 RMS(Cart)= 0.00008018 RMS(Int)= 0.00589931 Iteration 99 RMS(Cart)= 0.00007936 RMS(Int)= 0.00587129 Iteration100 RMS(Cart)= 0.00007855 RMS(Int)= 0.00584357 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00639597 RMS(Int)= 0.00910662 Iteration 2 RMS(Cart)= 0.00685902 RMS(Int)= 0.00660303 Iteration 3 RMS(Cart)= 0.00760446 RMS(Int)= 0.00385713 Iteration 4 RMS(Cart)= 0.00843677 RMS(Int)= 0.00108034 Iteration 5 RMS(Cart)= 0.00244332 RMS(Int)= 0.00038902 Iteration 6 RMS(Cart)= 0.00049199 RMS(Int)= 0.00032061 Iteration 7 RMS(Cart)= 0.00002719 RMS(Int)= 0.00032037 Iteration 8 RMS(Cart)= 0.00000006 RMS(Int)= 0.00032037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65088 0.00010 0.00001 0.00003 0.00003 2.65091 R2 2.57628 -0.00057 0.00003 -0.00135 -0.00092 2.57536 R3 2.05150 -0.00028 0.00003 -0.00111 -0.00075 2.05076 R4 2.66363 -0.00064 0.00005 -0.00201 -0.00136 2.66227 R5 2.05142 -0.00010 0.00001 -0.00039 -0.00026 2.05116 R6 2.65725 0.00006 0.00000 0.00020 0.00014 2.65739 R7 2.05362 -0.00013 0.00001 -0.00051 -0.00035 2.05328 R8 2.65414 -0.00010 0.00001 -0.00026 -0.00018 2.65397 R9 2.05180 -0.00020 0.00002 -0.00078 -0.00052 2.05128 R10 2.57443 -0.00043 0.00003 -0.00113 -0.00076 2.57367 R11 2.05391 -0.00008 0.00002 -0.00032 -0.00020 2.05371 R12 4.27122 -0.00050 -0.00011 -0.00500 -0.00360 4.26762 R13 5.42262 -0.00030 -0.00055 0.01007 0.00648 5.42911 R14 5.08489 0.00075 -0.00004 0.00183 0.00096 5.08585 R15 5.54208 0.00007 0.00068 -0.01357 -0.00867 5.53341 R16 5.31830 -0.00035 -0.00002 -0.00507 -0.00357 5.31472 R17 5.29663 0.00008 -0.00012 0.00643 0.00452 5.30115 R18 5.16284 0.00015 0.00034 0.00060 0.00042 5.16326 R19 5.44587 0.00034 -0.00009 0.00885 0.00585 5.45172 R20 5.30107 0.00003 -0.00019 -0.00393 -0.00235 5.29872 R21 5.03982 -0.00050 0.00009 -0.00539 -0.00369 5.03614 A1 2.13174 -0.00002 -0.00002 -0.00008 -0.00007 2.13166 A2 2.11815 -0.00003 0.00001 -0.00007 -0.00004 2.11811 A3 2.03328 0.00005 0.00001 0.00016 0.00012 2.03341 A4 2.07578 -0.00006 0.00001 -0.00037 -0.00025 2.07553 A5 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A6 2.11759 0.00006 -0.00001 0.00037 0.00025 2.11785 A7 2.07475 0.00003 0.00000 0.00029 0.00020 2.07496 A8 2.10346 -0.00004 0.00002 -0.00050 -0.00034 2.10312 A9 2.10496 0.00001 -0.00002 0.00023 0.00014 2.10510 A10 2.07814 0.00000 -0.00001 0.00024 0.00016 2.07830 A11 2.12662 -0.00002 0.00000 -0.00029 -0.00020 2.12642 A12 2.07843 0.00002 0.00001 0.00004 0.00004 2.07847 A13 2.12972 -0.00019 0.00001 -0.00113 -0.00078 2.12894 A14 2.10482 0.00006 0.00001 0.00019 0.00014 2.10496 A15 2.04864 0.00013 -0.00002 0.00095 0.00064 2.04929 A16 2.07624 0.00024 0.00000 0.00106 0.00075 2.07699 A17 2.10913 0.00005 -0.00024 0.00132 0.00068 2.10981 A18 2.09752 -0.00029 0.00023 -0.00231 -0.00138 2.09613 A19 2.09706 0.00067 0.00034 -0.01737 -0.01188 2.08518 A20 3.12640 -0.00055 -0.00041 0.02007 0.01363 3.14003 A21 2.08623 -0.00048 -0.00030 0.01694 0.01155 2.09778 A22 2.09934 -0.00019 -0.00004 -0.00003 -0.00001 2.09933 A23 2.22070 -0.00020 0.00006 -0.00186 -0.00119 2.21951 A24 2.53493 0.00006 -0.00098 0.04961 0.03334 2.56827 A25 1.81623 -0.00041 0.00018 -0.01821 -0.01164 1.80459 A26 2.60994 0.00013 0.00025 -0.00314 -0.00319 2.60675 A27 2.61287 -0.00008 -0.00004 -0.00119 -0.00007 2.61280 A28 2.41326 -0.00016 -0.00057 0.01371 0.00859 2.42185 A29 2.86155 0.00017 -0.00022 -0.00473 -0.00397 2.85759 D1 -0.00237 0.00010 0.00006 0.00360 0.00259 0.00021 D2 3.14020 0.00003 -0.00001 0.00152 0.00106 3.14126 D3 -3.13830 0.00002 -0.00004 0.00120 0.00080 -3.13750 D4 0.00428 -0.00005 -0.00011 -0.00089 -0.00073 0.00355 D5 0.00079 -0.00009 -0.00007 -0.00373 -0.00268 -0.00189 D6 3.11614 0.00001 0.00006 -0.00059 -0.00035 3.11579 D7 3.13698 -0.00001 0.00003 -0.00143 -0.00097 3.13600 D8 -0.03086 0.00009 0.00015 0.00170 0.00135 -0.02951 D9 0.00095 0.00001 0.00004 0.00033 0.00027 0.00121 D10 -3.13616 -0.00015 -0.00013 -0.00445 -0.00325 -3.13941 D11 3.14154 0.00008 0.00011 0.00245 0.00182 -3.13982 D12 0.00443 -0.00007 -0.00006 -0.00233 -0.00169 0.00274 D13 0.00191 -0.00013 -0.00013 -0.00392 -0.00288 -0.00097 D14 -3.13973 -0.00009 -0.00005 -0.00244 -0.00176 -3.14149 D15 3.13901 0.00003 0.00004 0.00086 0.00064 3.13965 D16 -0.00262 0.00007 0.00012 0.00234 0.00176 -0.00086 D17 -0.00360 0.00015 0.00013 0.00393 0.00288 -0.00072 D18 3.13849 0.00003 -0.00001 0.00243 0.00169 3.14018 D19 3.13803 0.00011 0.00005 0.00249 0.00179 3.13982 D20 -0.00306 -0.00001 -0.00009 0.00099 0.00060 -0.00246 D21 0.00225 -0.00004 -0.00003 -0.00010 -0.00010 0.00215 D22 -3.11328 -0.00014 -0.00015 -0.00328 -0.00244 -3.11572 D23 -3.13983 0.00008 0.00011 0.00135 0.00106 -3.13877 D24 0.02782 -0.00003 -0.00001 -0.00182 -0.00128 0.02654 D25 0.44631 -0.00014 0.00055 -0.00726 -0.00431 0.44200 D26 -2.79313 -0.00006 0.00002 0.03697 0.02590 -2.76723 D27 -2.65963 0.00014 0.00034 0.00752 0.00539 -2.65424 D28 -2.72184 -0.00003 0.00067 -0.00403 -0.00193 -2.72377 D29 0.32190 0.00005 0.00014 0.04020 0.02828 0.35019 D30 0.45541 0.00025 0.00046 0.01075 0.00777 0.46318 D31 0.55674 -0.00047 0.00059 -0.05091 -0.03602 0.52072 D32 -0.43624 0.00029 -0.00012 0.01288 0.00975 -0.42649 D33 -2.54915 -0.00021 0.00037 -0.03575 -0.02600 -2.57515 D34 2.74105 0.00055 -0.00034 0.02803 0.01978 2.76083 D35 2.46594 0.00018 -0.00191 0.09973 0.06708 2.53302 D36 -0.99762 0.00025 -0.00026 0.03334 0.02275 -0.97487 D37 -0.50536 0.00034 0.00124 0.02354 0.01752 -0.48784 D38 0.26601 -0.00010 0.00152 -0.01180 -0.00658 0.25943 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.164888 0.001800 NO RMS Displacement 0.032248 0.001200 NO Predicted change in Energy=-4.074001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 20:56:20 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962781 0.230761 -0.301260 2 6 0 0.776110 0.397213 1.079066 3 6 0 1.865305 0.816398 1.868176 4 6 0 3.103206 1.055438 1.245329 5 6 0 3.216686 0.868330 -0.141936 6 7 0 2.163472 0.461152 -0.903379 7 1 0 1.749984 0.951552 2.940100 8 1 0 0.150313 -0.086893 -0.946769 9 1 0 -0.197427 0.202991 1.517991 10 1 0 3.973666 1.379575 1.807044 11 1 0 4.161184 1.047108 -0.648932 12 47 0 2.429887 0.132159 -3.121672 13 47 0 0.147975 0.297781 -4.859297 14 47 0 2.751541 -0.260256 -5.764723 15 47 0 5.059736 -0.570179 -4.200883 16 47 0 7.462493 -1.798973 -3.774055 17 47 0 6.890848 0.470122 -2.229180 18 47 0 6.990963 2.426245 -0.422018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402801 0.000000 3 C 2.421565 1.408814 0.000000 4 C 2.766487 2.424104 1.406229 0.000000 5 C 2.347758 2.769333 2.422701 1.404418 0.000000 6 N 1.362823 2.420526 2.810093 2.419343 1.361929 7 H 3.412572 2.172366 1.086548 2.171233 3.414248 8 H 1.085214 2.174854 3.417755 3.850947 3.311020 9 H 2.157899 1.085427 2.180312 3.419823 3.854114 10 H 3.850993 3.423353 2.183138 1.085490 2.152420 11 H 3.319199 3.855783 3.414692 2.169703 1.086776 12 Ag 3.180699 4.522326 5.068089 4.514034 3.168569 13 Ag 4.630777 5.972319 6.962548 6.824507 5.656502 14 Ag 5.769765 7.153463 7.759237 7.141117 5.753764 15 Ag 5.712583 6.867543 6.997176 6.010978 4.684143 16 Ag 7.643714 8.548901 8.366806 7.235002 6.191419 17 Ag 6.238281 6.952684 6.493406 5.173107 4.244364 18 Ag 6.416674 6.707803 5.840289 4.446775 4.092763 6 7 8 9 10 6 N 0.000000 7 H 3.896640 0.000000 8 H 2.086875 4.329558 0.000000 9 H 3.391685 2.524906 2.505993 0.000000 10 H 3.386251 2.532150 4.934779 4.343491 0.000000 11 H 2.097365 4.324832 4.178726 4.940200 2.485460 12 Ag 2.258326 6.154572 3.158266 5.332380 5.313336 13 Ag 4.442770 7.989021 3.931393 6.387338 7.761848 14 Ag 4.949638 8.845652 5.478058 7.870765 7.843104 15 Ag 4.508383 8.016468 5.909759 7.806476 6.409077 16 Ag 6.436502 9.234610 8.024508 9.523023 7.309154 17 Ag 4.909777 7.306279 6.884014 8.022237 5.062426 18 Ag 5.234307 6.398939 7.306553 7.770421 3.894652 11 12 13 14 15 11 H 0.000000 12 Ag 3.154198 0.000000 13 Ag 5.864683 2.872959 0.000000 14 Ag 5.465127 2.691314 2.812430 0.000000 15 Ag 4.004918 2.928153 5.031129 2.805247 0.000000 16 Ag 5.363321 5.429732 7.686111 5.340737 2.732280 17 Ag 3.206425 4.561900 7.239720 5.492483 2.884927 18 Ag 3.156130 5.775324 8.428896 7.330380 5.194998 16 17 18 16 Ag 0.000000 17 Ag 2.803962 0.000000 18 Ag 5.413959 2.665010 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1368999 0.0755284 0.0540033 Leave Link 202 at Tue Jul 15 20:56:31 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.7556103588 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 20:56:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18513. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 20:56:58 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 20:57:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7589 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10218.1550751803 Leave Link 401 at Tue Jul 15 20:57:29 2008, MaxMem= 1009254400 cpu: 38.2 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84078272222 DIIS: error= 4.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84078272222 IErMin= 1 ErrMin= 4.34D-04 ErrMax= 4.34D-04 EMaxC= 1.00D-01 BMatC= 4.47D-04 BMatP= 4.47D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=5.52D-03 OVMax= 6.63D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84114918965 Delta-E= -0.000366467430 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84114918965 IErMin= 2 ErrMin= 7.25D-05 ErrMax= 7.25D-05 EMaxC= 1.00D-01 BMatC= 6.92D-06 BMatP= 4.47D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-01 0.106D+01 Coeff: -0.594D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.60D-05 MaxDP=1.18D-03 DE=-3.66D-04 OVMax= 3.08D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84115242513 Delta-E= -0.000003235480 Rises=F Damp=F DIIS: error= 7.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84115242513 IErMin= 3 ErrMin= 7.00D-05 ErrMax= 7.00D-05 EMaxC= 1.00D-01 BMatC= 8.59D-06 BMatP= 6.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-01 0.602D+00 0.441D+00 Coeff: -0.432D-01 0.602D+00 0.441D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=7.69D-04 DE=-3.24D-06 OVMax= 1.54D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84115550836 Delta-E= -0.000003083228 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84115550836 IErMin= 4 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 6.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-02 0.886D-01 0.185D+00 0.735D+00 Coeff: -0.854D-02 0.886D-01 0.185D+00 0.735D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.60D-06 MaxDP=1.38D-04 DE=-3.08D-06 OVMax= 4.99D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84115565880 Delta-E= -0.000000150444 Rises=F Damp=F DIIS: error= 7.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84115565880 IErMin= 5 ErrMin= 7.84D-06 ErrMax= 7.84D-06 EMaxC= 1.00D-01 BMatC= 9.06D-08 BMatP= 3.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-03-0.924D-02 0.615D-01 0.408D+00 0.541D+00 Coeff: -0.609D-03-0.924D-02 0.615D-01 0.408D+00 0.541D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.11D-04 DE=-1.50D-07 OVMax= 1.75D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84115569963 Delta-E= -0.000000040826 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84115569963 IErMin= 6 ErrMin= 4.05D-06 ErrMax= 4.05D-06 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 9.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-03-0.196D-01 0.892D-02 0.124D+00 0.283D+00 0.603D+00 Coeff: 0.966D-03-0.196D-01 0.892D-02 0.124D+00 0.283D+00 0.603D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=2.24D-05 DE=-4.08D-08 OVMax= 9.02D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84115570508 Delta-E= -0.000000005455 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84115570508 IErMin= 7 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.575D-03-0.833D-02-0.599D-02-0.456D-02 0.531D-01 0.326D+00 Coeff-Com: 0.639D+00 Coeff: 0.575D-03-0.833D-02-0.599D-02-0.456D-02 0.531D-01 0.326D+00 Coeff: 0.639D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=1.33D-05 DE=-5.46D-09 OVMax= 6.42D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84115570645 Delta-E= -0.000000001368 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84115570645 IErMin= 8 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 9.71D-10 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-03-0.120D-02-0.627D-02-0.307D-01-0.310D-01 0.746D-01 Coeff-Com: 0.447D+00 0.548D+00 Coeff: 0.179D-03-0.120D-02-0.627D-02-0.307D-01-0.310D-01 0.746D-01 Coeff: 0.447D+00 0.548D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=6.95D-06 DE=-1.37D-09 OVMax= 3.04D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84115570700 Delta-E= -0.000000000543 Rises=F Damp=F DIIS: error= 3.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84115570700 IErMin= 9 ErrMin= 3.06D-07 ErrMax= 3.06D-07 EMaxC= 1.00D-01 BMatC= 9.84D-11 BMatP= 9.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.728D-04 0.188D-02-0.145D-02-0.144D-01-0.365D-01-0.602D-01 Coeff-Com: 0.598D-01 0.269D+00 0.782D+00 Coeff: -0.728D-04 0.188D-02-0.145D-02-0.144D-01-0.365D-01-0.602D-01 Coeff: 0.598D-01 0.269D+00 0.782D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=5.29D-06 DE=-5.43D-10 OVMax= 2.13D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84115570709 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84115570709 IErMin=10 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 9.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-04 0.110D-02 0.147D-03-0.338D-02-0.145D-01-0.372D-01 Coeff-Com: -0.327D-01 0.650D-01 0.387D+00 0.635D+00 Coeff: -0.596D-04 0.110D-02 0.147D-03-0.338D-02-0.145D-01-0.372D-01 Coeff: -0.327D-01 0.650D-01 0.387D+00 0.635D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.80D-08 MaxDP=1.29D-06 DE=-9.82D-11 OVMax= 5.19D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84115570710 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84115570710 IErMin=11 ErrMin= 3.18D-08 ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 1.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.233D-03 0.291D-03 0.554D-03-0.145D-02-0.808D-02 Coeff-Com: -0.205D-01-0.256D-02 0.625D-01 0.280D+00 0.689D+00 Coeff: -0.169D-04 0.233D-03 0.291D-03 0.554D-03-0.145D-02-0.808D-02 Coeff: -0.205D-01-0.256D-02 0.625D-01 0.280D+00 0.689D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=4.90D-07 DE=-3.64D-12 OVMax= 1.64D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84115570710 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84115570710 IErMin=12 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 4.19D-13 BMatP= 1.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-05-0.107D-03 0.105D-03 0.992D-03 0.230D-02 0.309D-02 Coeff-Com: -0.419D-02-0.159D-01-0.428D-01 0.160D-01 0.358D+00 0.683D+00 Coeff: 0.331D-05-0.107D-03 0.105D-03 0.992D-03 0.230D-02 0.309D-02 Coeff: -0.419D-02-0.159D-01-0.428D-01 0.160D-01 0.358D+00 0.683D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=2.75D-07 DE=-3.18D-12 OVMax= 6.96D-07 SCF Done: E(UB+HF-LYP) = -1268.84115571 A.U. after 12 cycles Convg = 0.5983D-08 -V/T = 3.0314 S**2 = 0.7589 KE= 6.246181866396D+02 PE=-6.292553846521D+03 EE= 2.637338893816D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 Leave Link 502 at Tue Jul 15 21:00:56 2008, MaxMem= 1009254400 cpu: 779.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18513. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:01:15 2008, MaxMem= 1009254400 cpu: 33.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:01:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:02:39 2008, MaxMem= 1009254400 cpu: 249.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.16049550D+00-4.73447465D-01 1.08481384D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138548 0.000107797 -0.000413076 2 6 0.000032585 0.000039625 0.000221916 3 6 -0.000066234 -0.000173851 -0.000034064 4 6 0.000025368 0.000130697 -0.000054731 5 6 -0.000109824 -0.000037324 -0.000091978 6 7 0.000181709 -0.000332763 0.000129390 7 1 0.000008571 0.000069842 -0.000000935 8 1 -0.000005834 -0.000052427 0.000037909 9 1 -0.000008523 -0.000018004 -0.000034776 10 1 0.000009514 0.000025089 0.000002312 11 1 0.000020662 -0.000074270 0.000078619 12 47 -0.000975927 0.000692002 0.000920335 13 47 0.000644832 -0.000100653 -0.000034011 14 47 -0.000130494 -0.000114089 -0.000512736 15 47 -0.000182215 -0.000422673 -0.000568369 16 47 0.000162329 0.000101120 0.000034606 17 47 0.000214710 0.000326629 0.000474445 18 47 0.000040225 -0.000166746 -0.000154856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975927 RMS 0.000289257 Leave Link 716 at Tue Jul 15 21:02:50 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000650207 RMS 0.000139304 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 9.25D-01 RLast= 1.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.00230 0.00279 0.00565 0.00818 Eigenvalues --- 0.01405 0.01919 0.01952 0.01993 0.02015 Eigenvalues --- 0.02073 0.02113 0.02126 0.02505 0.02800 Eigenvalues --- 0.04134 0.05063 0.06467 0.06971 0.07380 Eigenvalues --- 0.07537 0.08924 0.09340 0.09593 0.10822 Eigenvalues --- 0.12617 0.15990 0.15998 0.16002 0.16094 Eigenvalues --- 0.16190 0.20042 0.22003 0.22417 0.22750 Eigenvalues --- 0.24111 0.25082 0.34930 0.34981 0.35181 Eigenvalues --- 0.35401 0.35928 0.41169 0.42438 0.44389 Eigenvalues --- 0.46173 0.51261 0.577891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.23840262D-05. Quartic linear search produced a step of 0.30884. Iteration 1 RMS(Cart)= 0.01071181 RMS(Int)= 0.00042154 Iteration 2 RMS(Cart)= 0.00012586 RMS(Int)= 0.00016030 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00016030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65091 0.00016 0.00001 0.00044 0.00045 2.65136 R2 2.57536 -0.00022 -0.00028 -0.00061 -0.00089 2.57447 R3 2.05076 0.00000 -0.00023 -0.00006 -0.00029 2.05047 R4 2.66227 -0.00005 -0.00042 -0.00021 -0.00063 2.66164 R5 2.05116 0.00000 -0.00008 -0.00003 -0.00011 2.05105 R6 2.65739 0.00003 0.00004 0.00015 0.00019 2.65758 R7 2.05328 0.00001 -0.00011 0.00000 -0.00011 2.05317 R8 2.65397 -0.00004 -0.00005 -0.00013 -0.00019 2.65378 R9 2.05128 0.00002 -0.00016 0.00000 -0.00016 2.05112 R10 2.57367 -0.00010 -0.00024 -0.00018 -0.00041 2.57326 R11 2.05371 -0.00003 -0.00006 -0.00015 -0.00021 2.05350 R12 4.26762 -0.00022 -0.00111 -0.00283 -0.00394 4.26367 R13 5.42911 -0.00028 0.00200 -0.00640 -0.00440 5.42470 R14 5.08585 0.00065 0.00030 0.01085 0.01102 5.09687 R15 5.53341 0.00043 -0.00268 0.00851 0.00590 5.53931 R16 5.31472 -0.00038 -0.00110 -0.00546 -0.00656 5.30816 R17 5.30115 -0.00009 0.00140 0.00011 0.00156 5.30271 R18 5.16326 0.00009 0.00013 0.00237 0.00228 5.16554 R19 5.45172 0.00045 0.00181 0.01190 0.01364 5.46536 R20 5.29872 -0.00001 -0.00073 -0.00236 -0.00280 5.29592 R21 5.03614 -0.00023 -0.00114 -0.00408 -0.00522 5.03092 A1 2.13166 -0.00004 -0.00002 -0.00024 -0.00027 2.13139 A2 2.11811 -0.00002 -0.00001 -0.00023 -0.00024 2.11787 A3 2.03341 0.00006 0.00004 0.00047 0.00051 2.03391 A4 2.07553 -0.00002 -0.00008 -0.00005 -0.00012 2.07541 A5 2.08981 -0.00003 0.00000 -0.00028 -0.00028 2.08952 A6 2.11785 0.00004 0.00008 0.00033 0.00041 2.11825 A7 2.07496 -0.00001 0.00006 0.00011 0.00017 2.07513 A8 2.10312 0.00004 -0.00010 0.00019 0.00008 2.10321 A9 2.10510 -0.00003 0.00004 -0.00029 -0.00025 2.10485 A10 2.07830 -0.00003 0.00005 -0.00016 -0.00011 2.07819 A11 2.12642 0.00002 -0.00006 0.00000 -0.00006 2.12636 A12 2.07847 0.00001 0.00001 0.00016 0.00017 2.07864 A13 2.12894 0.00001 -0.00024 -0.00005 -0.00029 2.12864 A14 2.10496 -0.00007 0.00004 -0.00036 -0.00032 2.10464 A15 2.04929 0.00005 0.00020 0.00041 0.00061 2.04990 A16 2.07699 0.00007 0.00023 0.00039 0.00062 2.07761 A17 2.10981 -0.00014 0.00021 -0.00011 0.00009 2.10990 A18 2.09613 0.00007 -0.00043 -0.00015 -0.00059 2.09555 A19 2.08518 0.00035 -0.00367 0.00529 0.00160 2.08678 A20 3.14003 -0.00023 0.00421 -0.00378 0.00042 3.14045 A21 2.09778 -0.00010 0.00357 -0.00171 0.00184 2.09962 A22 2.09933 -0.00025 0.00000 -0.00343 -0.00341 2.09592 A23 2.21951 -0.00006 -0.00037 -0.00114 -0.00149 2.21802 A24 2.56827 0.00000 0.01030 -0.00077 0.00932 2.57759 A25 1.80459 -0.00005 -0.00359 -0.00104 -0.00421 1.80038 A26 2.60675 0.00000 -0.00098 0.00129 -0.00026 2.60649 A27 2.61280 0.00004 -0.00002 0.00070 0.00105 2.61385 A28 2.42185 0.00014 0.00265 0.00126 0.00339 2.42525 A29 2.85759 -0.00010 -0.00123 0.00084 -0.00091 2.85667 D1 0.00021 0.00003 0.00080 0.00109 0.00189 0.00210 D2 3.14126 0.00000 0.00033 0.00059 0.00091 -3.14101 D3 -3.13750 0.00001 0.00025 0.00091 0.00116 -3.13634 D4 0.00355 -0.00001 -0.00023 0.00041 0.00018 0.00373 D5 -0.00189 0.00000 -0.00083 -0.00010 -0.00093 -0.00282 D6 3.11579 0.00006 -0.00011 0.00610 0.00599 3.12178 D7 3.13600 0.00001 -0.00030 0.00007 -0.00024 3.13577 D8 -0.02951 0.00008 0.00042 0.00627 0.00669 -0.02282 D9 0.00121 -0.00001 0.00008 -0.00066 -0.00058 0.00064 D10 -3.13941 -0.00005 -0.00100 -0.00166 -0.00267 3.14111 D11 -3.13982 0.00001 0.00056 -0.00015 0.00041 -3.13941 D12 0.00274 -0.00003 -0.00052 -0.00115 -0.00167 0.00107 D13 -0.00097 -0.00003 -0.00089 -0.00068 -0.00157 -0.00254 D14 -3.14149 -0.00001 -0.00054 -0.00041 -0.00095 3.14075 D15 3.13965 0.00001 0.00020 0.00032 0.00052 3.14017 D16 -0.00086 0.00003 0.00054 0.00060 0.00114 0.00028 D17 -0.00072 0.00005 0.00089 0.00172 0.00261 0.00189 D18 3.14018 0.00004 0.00052 0.00180 0.00232 -3.14069 D19 3.13982 0.00004 0.00055 0.00145 0.00201 -3.14135 D20 -0.00246 0.00002 0.00019 0.00153 0.00172 -0.00074 D21 0.00215 -0.00004 -0.00003 -0.00133 -0.00136 0.00079 D22 -3.11572 -0.00010 -0.00075 -0.00748 -0.00823 -3.12395 D23 -3.13877 -0.00002 0.00033 -0.00140 -0.00108 -3.13985 D24 0.02654 -0.00008 -0.00040 -0.00755 -0.00795 0.01859 D25 0.44200 -0.00006 -0.00133 -0.00014 -0.00139 0.44060 D26 -2.76723 -0.00003 0.00800 -0.01245 -0.00445 -2.77168 D27 -2.65424 -0.00002 0.00166 -0.00367 -0.00209 -2.65633 D28 -2.72377 0.00000 -0.00060 0.00613 0.00562 -2.71815 D29 0.35019 0.00003 0.00874 -0.00618 0.00256 0.35275 D30 0.46318 0.00004 0.00240 0.00260 0.00492 0.46810 D31 0.52072 -0.00016 -0.01113 -0.00403 -0.01559 0.50513 D32 -0.42649 0.00006 0.00301 0.00148 0.00482 -0.42167 D33 -2.57515 -0.00014 -0.00803 -0.00781 -0.01642 -2.59157 D34 2.76083 0.00009 0.00611 -0.00231 0.00399 2.76482 D35 2.53302 0.00015 0.02072 0.00641 0.02674 2.55976 D36 -0.97487 -0.00008 0.00703 0.00449 0.01139 -0.96348 D37 -0.48784 -0.00007 0.00541 -0.01589 -0.01056 -0.49841 D38 0.25943 -0.00001 -0.00203 -0.01591 -0.01788 0.24155 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.051070 0.001800 NO RMS Displacement 0.010755 0.001200 NO Predicted change in Energy=-1.929936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:03:01 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962289 0.226605 -0.299479 2 6 0 0.774745 0.398361 1.080321 3 6 0 1.862606 0.823017 1.867748 4 6 0 3.100516 1.061494 1.244469 5 6 0 3.215473 0.866425 -0.141476 6 7 0 2.162990 0.455017 -0.901262 7 1 0 1.746188 0.964761 2.938644 8 1 0 0.150409 -0.094373 -0.943825 9 1 0 -0.198826 0.204677 1.519263 10 1 0 3.969732 1.390573 1.805072 11 1 0 4.160512 1.042546 -0.648153 12 47 0 2.428196 0.129066 -3.118025 13 47 0 0.150464 0.298134 -4.856953 14 47 0 2.748266 -0.260827 -5.767580 15 47 0 5.058147 -0.573486 -4.205290 16 47 0 7.478148 -1.778541 -3.801080 17 47 0 6.888814 0.457445 -2.217745 18 47 0 7.000056 2.409628 -0.411047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403040 0.000000 3 C 2.421394 1.408480 0.000000 4 C 2.766375 2.424026 1.406332 0.000000 5 C 2.347588 2.769301 2.422625 1.404318 0.000000 6 N 1.362350 2.420146 2.809461 2.418870 1.361709 7 H 3.412450 2.172067 1.086491 2.171126 3.414031 8 H 1.085061 2.174799 3.417333 3.850687 3.310818 9 H 2.157890 1.085368 2.180203 3.419839 3.854011 10 H 3.850801 3.423112 2.183124 1.085406 2.152367 11 H 3.319030 3.855647 3.414428 2.169325 1.086664 12 Ag 3.178459 4.520236 5.065511 4.511407 3.165968 13 Ag 4.629768 5.970846 6.959062 6.820035 5.652695 14 Ag 5.772991 7.157029 7.762560 7.144329 5.756911 15 Ag 5.715905 6.872388 7.003107 6.017089 4.688644 16 Ag 7.664087 8.573365 8.392736 7.258583 6.209585 17 Ag 6.233517 6.947128 6.487501 5.167496 4.239292 18 Ag 6.421266 6.709983 5.839832 4.445741 4.095999 6 7 8 9 10 6 N 0.000000 7 H 3.895952 0.000000 8 H 2.086653 4.329186 0.000000 9 H 3.391133 2.524966 2.505633 0.000000 10 H 3.385827 2.531887 4.934443 4.343376 0.000000 11 H 2.097462 4.324364 4.178628 4.939994 2.485122 12 Ag 2.256240 6.151973 3.156800 5.330235 5.310802 13 Ag 4.440987 7.985116 3.932764 6.386460 7.756469 14 Ag 4.953385 8.848986 5.481348 7.874015 7.846283 15 Ag 4.511802 8.023159 5.912072 7.811006 6.416123 16 Ag 6.453574 9.263096 8.043387 9.548567 7.333566 17 Ag 4.905767 7.300159 6.879933 8.016468 5.057156 18 Ag 5.240040 6.396186 7.312423 7.772503 3.890053 11 12 13 14 15 11 H 0.000000 12 Ag 3.152084 0.000000 13 Ag 5.860770 2.870630 0.000000 14 Ag 5.468249 2.697146 2.808959 0.000000 15 Ag 4.008807 2.931274 5.026902 2.806075 0.000000 16 Ag 5.376447 5.441281 7.689109 5.342505 2.733486 17 Ag 3.201499 4.562396 7.238519 5.501034 2.892144 18 Ag 3.160402 5.781920 8.434536 7.341763 5.202524 16 17 18 16 Ag 0.000000 17 Ag 2.802480 0.000000 18 Ag 5.409404 2.662246 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1368753 0.0755376 0.0538601 Leave Link 202 at Tue Jul 15 21:03:12 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.2395895773 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:03:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18509. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 21:03:39 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 21:03:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7588 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10218.8628590306 Leave Link 401 at Tue Jul 15 21:04:10 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84110484877 DIIS: error= 3.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84110484877 IErMin= 1 ErrMin= 3.87D-04 ErrMax= 3.87D-04 EMaxC= 1.00D-01 BMatC= 9.89D-05 BMatP= 9.89D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.83D-03 OVMax= 2.14D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84118070529 Delta-E= -0.000075856517 Rises=F Damp=F DIIS: error= 5.22D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84118070529 IErMin= 2 ErrMin= 5.22D-05 ErrMax= 5.22D-05 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 9.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-01 0.106D+01 Coeff: -0.552D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=4.82D-04 DE=-7.59D-05 OVMax= 5.78D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84118058179 Delta-E= 0.000000123494 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.84118070529 IErMin= 2 ErrMin= 5.22D-05 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 6.14D-06 BMatP= 2.41D-06 IDIUse=3 WtCom= 4.48D-01 WtEn= 5.52D-01 Coeff-Com: -0.541D-01 0.689D+00 0.365D+00 Coeff-En: 0.000D+00 0.529D+00 0.471D+00 Coeff: -0.243D-01 0.601D+00 0.423D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=5.12D-04 DE= 1.23D-07 OVMax= 3.80D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84118193918 Delta-E= -0.000001357385 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84118193918 IErMin= 2 ErrMin= 5.22D-05 ErrMax= 6.12D-05 EMaxC= 1.00D-01 BMatC= 8.96D-07 BMatP= 2.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.153D+00 0.285D+00 0.578D+00 Coeff: -0.159D-01 0.153D+00 0.285D+00 0.578D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=1.47D-04 DE=-1.36D-06 OVMax= 1.44D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84118218103 Delta-E= -0.000000241853 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84118218103 IErMin= 5 ErrMin= 6.40D-06 ErrMax= 6.40D-06 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 8.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02-0.106D-02 0.108D+00 0.314D+00 0.581D+00 Coeff: -0.208D-02-0.106D-02 0.108D+00 0.314D+00 0.581D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.19D-07 MaxDP=2.71D-05 DE=-2.42D-07 OVMax= 5.17D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84118219091 Delta-E= -0.000000009883 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84118219091 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 3.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-03-0.157D-01 0.233D-01 0.946D-01 0.296D+00 0.602D+00 Coeff: 0.518D-03-0.157D-01 0.233D-01 0.946D-01 0.296D+00 0.602D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.55D-07 MaxDP=2.03D-05 DE=-9.88D-09 OVMax= 4.26D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84118219211 Delta-E= -0.000000001199 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84118219211 IErMin= 7 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.668D-02-0.349D-02 0.152D-03 0.517D-01 0.272D+00 Coeff-Com: 0.685D+00 Coeff: 0.460D-03-0.668D-02-0.349D-02 0.152D-03 0.517D-01 0.272D+00 Coeff: 0.685D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=6.79D-06 DE=-1.20D-09 OVMax= 2.18D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84118219234 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84118219234 IErMin= 8 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 2.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-03-0.165D-02-0.423D-02-0.101D-01-0.366D-02 0.693D-01 Coeff-Com: 0.316D+00 0.634D+00 Coeff: 0.180D-03-0.165D-02-0.423D-02-0.101D-01-0.366D-02 0.693D-01 Coeff: 0.316D+00 0.634D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=4.61D-06 DE=-2.26D-10 OVMax= 1.14D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84118219241 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84118219241 IErMin= 9 ErrMin= 9.37D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 4.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-04 0.177D-02-0.139D-02-0.712D-02-0.241D-01-0.672D-01 Coeff-Com: -0.662D-01 0.366D+00 0.798D+00 Coeff: -0.768D-04 0.177D-02-0.139D-02-0.712D-02-0.241D-01-0.672D-01 Coeff: -0.662D-01 0.366D+00 0.798D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.54D-08 MaxDP=3.79D-06 DE=-6.78D-11 OVMax= 1.30D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84118219242 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 5.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84118219242 IErMin=10 ErrMin= 5.38D-08 ErrMax= 5.38D-08 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.724D-04 0.117D-02 0.249D-03-0.113D-02-0.968D-02-0.430D-01 Coeff-Com: -0.988D-01 0.364D-01 0.390D+00 0.725D+00 Coeff: -0.724D-04 0.117D-02 0.249D-03-0.113D-02-0.968D-02-0.430D-01 Coeff: -0.988D-01 0.364D-01 0.390D+00 0.725D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=1.52D-06 DE=-1.09D-11 OVMax= 4.85D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84118219242 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84118219242 IErMin=11 ErrMin= 2.90D-08 ErrMax= 2.90D-08 EMaxC= 1.00D-01 BMatC= 6.27D-13 BMatP= 2.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-04 0.278D-03 0.351D-03 0.581D-03-0.678D-03-0.877D-02 Coeff-Com: -0.369D-01-0.451D-01 0.596D-01 0.383D+00 0.648D+00 Coeff: -0.230D-04 0.278D-03 0.351D-03 0.581D-03-0.678D-03-0.877D-02 Coeff: -0.369D-01-0.451D-01 0.596D-01 0.383D+00 0.648D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=5.24D-07 DE=-5.91D-12 OVMax= 1.68D-06 SCF Done: E(UB+HF-LYP) = -1268.84118219 A.U. after 11 cycles Convg = 0.8512D-08 -V/T = 3.0314 S**2 = 0.7588 KE= 6.246203937152D+02 PE=-6.291523952264D+03 EE= 2.636822786779D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 Leave Link 502 at Tue Jul 15 21:07:24 2008, MaxMem= 1009254400 cpu: 728.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18509. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:07:43 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:07:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:09:08 2008, MaxMem= 1009254400 cpu: 250.0 (Enter /share/apps//g03/l716.exe) Dipole =-2.16552815D+00-4.58457330D-01 1.08133604D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032417 -0.000007332 0.000026303 2 6 -0.000103976 -0.000007006 -0.000095139 3 6 0.000083912 0.000084335 0.000061171 4 6 -0.000028120 -0.000023257 -0.000008927 5 6 -0.000044017 0.000091797 0.000153738 6 7 0.000298194 -0.000246649 -0.000121449 7 1 0.000016094 0.000001476 0.000052161 8 1 -0.000068432 -0.000071310 -0.000042950 9 1 -0.000033420 -0.000017427 0.000007868 10 1 0.000070050 0.000007301 0.000028926 11 1 0.000061148 -0.000036367 -0.000000049 12 47 -0.000762752 0.000497519 0.000246699 13 47 0.000426401 -0.000062233 -0.000035120 14 47 0.000019478 -0.000086764 -0.000040286 15 47 -0.000059389 -0.000342166 -0.000407194 16 47 0.000054024 0.000074512 0.000011494 17 47 0.000087746 0.000154388 0.000115795 18 47 0.000015476 -0.000010816 0.000046958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762752 RMS 0.000177201 Leave Link 716 at Tue Jul 15 21:09:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000321464 RMS 0.000093924 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 1.37D+00 RLast= 5.27D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00227 0.00272 0.00638 0.00806 Eigenvalues --- 0.01282 0.01893 0.01949 0.01978 0.01994 Eigenvalues --- 0.02031 0.02086 0.02145 0.02643 0.02898 Eigenvalues --- 0.03197 0.04666 0.06466 0.06804 0.07394 Eigenvalues --- 0.07500 0.08939 0.09396 0.09611 0.10944 Eigenvalues --- 0.12894 0.15987 0.15999 0.16009 0.16093 Eigenvalues --- 0.16185 0.20241 0.22005 0.22369 0.22815 Eigenvalues --- 0.24335 0.25129 0.34930 0.34981 0.35181 Eigenvalues --- 0.35412 0.36015 0.41159 0.42419 0.44501 Eigenvalues --- 0.46164 0.51681 0.594241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11074579D-05. Quartic linear search produced a step of 0.74653. Iteration 1 RMS(Cart)= 0.01305840 RMS(Int)= 0.00021277 Iteration 2 RMS(Cart)= 0.00015174 RMS(Int)= 0.00008829 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00008829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65136 0.00004 0.00034 -0.00014 0.00020 2.65156 R2 2.57447 0.00011 -0.00067 0.00043 -0.00024 2.57423 R3 2.05047 0.00010 -0.00022 0.00016 -0.00006 2.05041 R4 2.66164 0.00018 -0.00047 0.00017 -0.00030 2.66134 R5 2.05105 0.00004 -0.00008 0.00008 0.00000 2.05104 R6 2.65758 0.00001 0.00014 0.00000 0.00015 2.65773 R7 2.05317 0.00005 -0.00008 0.00009 0.00001 2.05318 R8 2.65378 0.00001 -0.00014 0.00002 -0.00012 2.65366 R9 2.05112 0.00008 -0.00012 0.00010 -0.00001 2.05111 R10 2.57326 0.00015 -0.00031 0.00018 -0.00013 2.57313 R11 2.05350 0.00005 -0.00016 0.00015 -0.00001 2.05349 R12 4.26367 0.00001 -0.00294 0.00071 -0.00223 4.26144 R13 5.42470 -0.00019 -0.00329 -0.00376 -0.00704 5.41766 R14 5.09687 0.00024 0.00823 0.00149 0.00964 5.10651 R15 5.53931 0.00032 0.00440 0.00514 0.00958 5.54889 R16 5.30816 -0.00023 -0.00490 -0.00240 -0.00729 5.30087 R17 5.30271 -0.00019 0.00117 -0.00245 -0.00125 5.30146 R18 5.16554 -0.00001 0.00170 0.00051 0.00209 5.16763 R19 5.46536 0.00021 0.01018 0.00419 0.01434 5.47970 R20 5.29592 0.00003 -0.00209 -0.00155 -0.00349 5.29243 R21 5.03092 0.00002 -0.00390 0.00114 -0.00275 5.02816 A1 2.13139 -0.00001 -0.00020 0.00028 0.00008 2.13148 A2 2.11787 -0.00001 -0.00018 -0.00019 -0.00037 2.11751 A3 2.03391 0.00002 0.00038 -0.00009 0.00028 2.03419 A4 2.07541 0.00002 -0.00009 -0.00001 -0.00010 2.07530 A5 2.08952 -0.00001 -0.00021 0.00011 -0.00010 2.08942 A6 2.11825 0.00000 0.00030 -0.00010 0.00020 2.11846 A7 2.07513 -0.00001 0.00013 -0.00014 -0.00001 2.07511 A8 2.10321 0.00003 0.00006 0.00005 0.00011 2.10331 A9 2.10485 -0.00002 -0.00019 0.00010 -0.00009 2.10476 A10 2.07819 0.00000 -0.00008 0.00016 0.00008 2.07827 A11 2.12636 0.00002 -0.00005 0.00005 0.00000 2.12636 A12 2.07864 -0.00002 0.00013 -0.00021 -0.00008 2.07855 A13 2.12864 0.00005 -0.00022 0.00012 -0.00009 2.12855 A14 2.10464 -0.00004 -0.00024 0.00006 -0.00018 2.10446 A15 2.04990 -0.00001 0.00046 -0.00018 0.00027 2.05017 A16 2.07761 -0.00005 0.00046 -0.00040 0.00005 2.07766 A17 2.10990 -0.00010 0.00007 -0.00085 -0.00080 2.10911 A18 2.09555 0.00015 -0.00044 0.00129 0.00083 2.09638 A19 2.08678 0.00032 0.00119 0.00082 0.00201 2.08879 A20 3.14045 -0.00027 0.00032 -0.00060 -0.00028 3.14017 A21 2.09962 -0.00017 0.00137 0.00070 0.00206 2.10168 A22 2.09592 -0.00016 -0.00254 -0.00138 -0.00391 2.09201 A23 2.21802 0.00002 -0.00111 0.00076 -0.00035 2.21767 A24 2.57759 -0.00001 0.00696 0.00287 0.00963 2.58722 A25 1.80038 -0.00007 -0.00314 -0.00148 -0.00439 1.79600 A26 2.60649 0.00004 -0.00020 0.00151 0.00098 2.60747 A27 2.61385 -0.00003 0.00078 -0.00157 -0.00058 2.61327 A28 2.42525 0.00010 0.00253 0.00087 0.00309 2.42833 A29 2.85667 -0.00007 -0.00068 -0.00102 -0.00202 2.85466 D1 0.00210 -0.00002 0.00141 -0.00134 0.00007 0.00217 D2 -3.14101 -0.00001 0.00068 -0.00040 0.00028 -3.14073 D3 -3.13634 -0.00001 0.00087 -0.00047 0.00039 -3.13595 D4 0.00373 0.00000 0.00014 0.00046 0.00060 0.00433 D5 -0.00282 0.00003 -0.00069 0.00133 0.00064 -0.00219 D6 3.12178 0.00006 0.00447 0.00360 0.00807 3.12985 D7 3.13577 0.00002 -0.00018 0.00050 0.00033 3.13609 D8 -0.02282 0.00005 0.00499 0.00277 0.00776 -0.01506 D9 0.00064 -0.00001 -0.00043 -0.00048 -0.00091 -0.00028 D10 3.14111 0.00001 -0.00199 0.00177 -0.00022 3.14089 D11 -3.13941 -0.00002 0.00031 -0.00144 -0.00113 -3.14053 D12 0.00107 0.00000 -0.00125 0.00082 -0.00043 0.00064 D13 -0.00254 0.00003 -0.00117 0.00223 0.00105 -0.00149 D14 3.14075 0.00002 -0.00071 0.00133 0.00062 3.14137 D15 3.14017 0.00000 0.00039 -0.00003 0.00036 3.14053 D16 0.00028 0.00000 0.00085 -0.00092 -0.00007 0.00020 D17 0.00189 -0.00002 0.00195 -0.00231 -0.00036 0.00153 D18 -3.14069 0.00000 0.00173 -0.00083 0.00091 -3.13978 D19 -3.14135 -0.00001 0.00150 -0.00144 0.00006 -3.14130 D20 -0.00074 0.00001 0.00128 0.00004 0.00132 0.00058 D21 0.00079 -0.00001 -0.00101 0.00052 -0.00049 0.00030 D22 -3.12395 -0.00004 -0.00614 -0.00170 -0.00785 -3.13180 D23 -3.13985 -0.00003 -0.00080 -0.00091 -0.00172 -3.14157 D24 0.01859 -0.00006 -0.00593 -0.00314 -0.00908 0.00951 D25 0.44060 -0.00004 -0.00104 -0.00267 -0.00368 0.43693 D26 -2.77168 -0.00002 -0.00332 0.00304 -0.00028 -2.77196 D27 -2.65633 -0.00002 -0.00156 -0.00636 -0.00794 -2.66427 D28 -2.71815 -0.00001 0.00419 -0.00039 0.00383 -2.71433 D29 0.35275 0.00002 0.00191 0.00532 0.00723 0.35997 D30 0.46810 0.00001 0.00367 -0.00409 -0.00044 0.46766 D31 0.50513 -0.00012 -0.01164 -0.00771 -0.01958 0.48555 D32 -0.42167 0.00004 0.00360 -0.00066 0.00306 -0.41861 D33 -2.59157 -0.00011 -0.01226 -0.01148 -0.02401 -2.61558 D34 2.76482 0.00005 0.00298 -0.00443 -0.00137 2.76345 D35 2.55976 0.00006 0.01996 0.01349 0.03327 2.59303 D36 -0.96348 0.00000 0.00850 0.00500 0.01347 -0.95001 D37 -0.49841 0.00007 -0.00789 0.01411 0.00618 -0.49223 D38 0.24155 0.00003 -0.01334 0.01311 -0.00020 0.24136 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.059829 0.001800 NO RMS Displacement 0.013076 0.001200 NO Predicted change in Energy=-1.143780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:09:30 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961567 0.225419 -0.297511 2 6 0 0.771906 0.405777 1.081009 3 6 0 1.859362 0.832230 1.867739 4 6 0 3.099320 1.062771 1.245370 5 6 0 3.216222 0.859452 -0.139162 6 7 0 2.163821 0.447092 -0.898424 7 1 0 1.741502 0.980824 2.937551 8 1 0 0.149742 -0.096925 -0.941195 9 1 0 -0.202952 0.216955 1.519205 10 1 0 3.968570 1.392321 1.805630 11 1 0 4.163140 1.028595 -0.644699 12 47 0 2.426139 0.121893 -3.114440 13 47 0 0.153749 0.296803 -4.853629 14 47 0 2.744270 -0.268127 -5.769403 15 47 0 5.057717 -0.578087 -4.213053 16 47 0 7.499115 -1.749812 -3.832740 17 47 0 6.888695 0.453358 -2.215033 18 47 0 6.996841 2.389985 -0.393613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403146 0.000000 3 C 2.421273 1.408320 0.000000 4 C 2.766158 2.423945 1.406410 0.000000 5 C 2.347455 2.769353 2.422697 1.404255 0.000000 6 N 1.362223 2.420184 2.809392 2.418692 1.361641 7 H 3.412413 2.171991 1.086494 2.171143 3.414043 8 H 1.085031 2.174651 3.417051 3.850450 3.310772 9 H 2.157923 1.085366 2.180179 3.419853 3.854054 10 H 3.850575 3.423011 2.183190 1.085399 2.152252 11 H 3.318991 3.855702 3.414425 2.169157 1.086661 12 Ag 3.176599 4.518725 5.064378 4.510695 3.165519 13 Ag 4.627729 5.967740 6.955039 6.816222 5.649913 14 Ag 5.776091 7.160483 7.766581 7.148733 5.761406 15 Ag 5.723245 6.882097 7.013879 6.026783 4.696191 16 Ag 7.690183 8.605047 8.424323 7.283956 6.228479 17 Ag 6.233754 6.948472 6.488972 5.167701 4.238067 18 Ag 6.412419 6.697866 5.825290 4.431527 4.086607 6 7 8 9 10 6 N 0.000000 7 H 3.895886 0.000000 8 H 2.086695 4.328962 0.000000 9 H 3.391093 2.525095 2.505290 0.000000 10 H 3.385629 2.531879 4.934201 4.343400 0.000000 11 H 2.097569 4.324249 4.178764 4.940041 2.484807 12 Ag 2.255060 6.150861 3.154815 5.328398 5.310383 13 Ag 4.439214 7.980684 3.932197 6.383307 7.752338 14 Ag 4.957308 8.853049 5.483838 7.876879 7.850931 15 Ag 4.518007 8.034838 5.918174 7.820838 6.425985 16 Ag 6.473172 9.297490 8.068850 9.582970 7.357239 17 Ag 4.904888 7.302119 6.880331 8.018222 5.057124 18 Ag 5.233330 6.379732 7.305294 7.760023 3.873296 11 12 13 14 15 11 H 0.000000 12 Ag 3.152603 0.000000 13 Ag 5.858825 2.866902 0.000000 14 Ag 5.473324 2.702249 2.805101 0.000000 15 Ag 4.014330 2.936345 5.022417 2.805412 0.000000 16 Ag 5.386268 5.454752 7.693195 5.343651 2.734593 17 Ag 3.197733 4.564341 7.235067 5.507299 2.899732 18 Ag 3.153774 5.782600 8.432145 7.351805 5.211313 16 17 18 16 Ag 0.000000 17 Ag 2.800634 0.000000 18 Ag 5.405349 2.660788 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1367289 0.0756629 0.0537086 Leave Link 202 at Tue Jul 15 21:09:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.8070884885 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:09:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18509. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 21:10:08 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 21:10:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7588 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10219.4457605266 Leave Link 401 at Tue Jul 15 21:10:39 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84107987772 DIIS: error= 5.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84107987772 IErMin= 1 ErrMin= 5.57D-04 ErrMax= 5.57D-04 EMaxC= 1.00D-01 BMatC= 1.49D-04 BMatP= 1.49D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=2.32D-03 OVMax= 2.82D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84119455644 Delta-E= -0.000114678725 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84119455644 IErMin= 2 ErrMin= 6.44D-05 ErrMax= 6.44D-05 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 1.49D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-01 0.108D+01 Coeff: -0.765D-01 0.108D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.81D-04 DE=-1.15D-04 OVMax= 7.90D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84119592083 Delta-E= -0.000001364389 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84119592083 IErMin= 2 ErrMin= 6.44D-05 ErrMax= 6.76D-05 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 2.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.576D+00 0.473D+00 Coeff: -0.484D-01 0.576D+00 0.473D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.71D-06 MaxDP=2.73D-04 DE=-1.36D-06 OVMax= 2.50D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84119644180 Delta-E= -0.000000520969 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84119644180 IErMin= 4 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-01 0.137D+00 0.302D+00 0.575D+00 Coeff: -0.137D-01 0.137D+00 0.302D+00 0.575D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.12D-04 DE=-5.21D-07 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84119653953 Delta-E= -0.000000097727 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84119653953 IErMin= 5 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.398D-02 0.110D+00 0.336D+00 0.551D+00 Coeff: -0.166D-02 0.398D-02 0.110D+00 0.336D+00 0.551D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=2.61D-05 DE=-9.77D-08 OVMax= 7.13D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84119655583 Delta-E= -0.000000016304 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84119655583 IErMin= 6 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 4.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.124D-01 0.306D-01 0.128D+00 0.306D+00 0.547D+00 Coeff: 0.463D-03-0.124D-01 0.306D-01 0.128D+00 0.306D+00 0.547D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=1.88D-05 DE=-1.63D-08 OVMax= 3.00D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84119655741 Delta-E= -0.000000001579 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84119655741 IErMin= 7 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 6.62D-10 BMatP= 4.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.576D-03-0.792D-02-0.423D-02 0.608D-02 0.678D-01 0.303D+00 Coeff-Com: 0.635D+00 Coeff: 0.576D-03-0.792D-02-0.423D-02 0.608D-02 0.678D-01 0.303D+00 Coeff: 0.635D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=8.28D-06 DE=-1.58D-09 OVMax= 1.82D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84119655776 Delta-E= -0.000000000347 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84119655776 IErMin= 8 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 6.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.260D-02-0.421D-02-0.801D-02 0.474D-02 0.935D-01 Coeff-Com: 0.305D+00 0.612D+00 Coeff: 0.225D-03-0.260D-02-0.421D-02-0.801D-02 0.474D-02 0.935D-01 Coeff: 0.305D+00 0.612D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.28D-08 MaxDP=3.69D-06 DE=-3.47D-10 OVMax= 1.46D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84119655781 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84119655781 IErMin= 9 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 6.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-04 0.152D-02-0.893D-03-0.712D-02-0.224D-01-0.626D-01 Coeff-Com: -0.718D-01 0.355D+00 0.808D+00 Coeff: -0.844D-04 0.152D-02-0.893D-03-0.712D-02-0.224D-01-0.626D-01 Coeff: -0.718D-01 0.355D+00 0.808D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.29D-08 MaxDP=4.47D-06 DE=-5.28D-11 OVMax= 1.15D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84119655784 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84119655784 IErMin=10 ErrMin= 3.65D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-04 0.980D-03 0.363D-03-0.126D-02-0.860D-02-0.383D-01 Coeff-Com: -0.720D-01 0.395D-01 0.269D+00 0.810D+00 Coeff: -0.672D-04 0.980D-03 0.363D-03-0.126D-02-0.860D-02-0.383D-01 Coeff: -0.720D-01 0.395D-01 0.269D+00 0.810D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=1.80D-06 DE=-2.55D-11 OVMax= 5.09D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84119655785 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.22D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84119655785 IErMin=11 ErrMin= 2.22D-08 ErrMax= 2.22D-08 EMaxC= 1.00D-01 BMatC= 7.91D-13 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-04 0.163D-03 0.300D-03 0.630D-03 0.311D-03-0.500D-02 Coeff-Com: -0.190D-01-0.543D-01-0.282D-01 0.429D+00 0.676D+00 Coeff: -0.149D-04 0.163D-03 0.300D-03 0.630D-03 0.311D-03-0.500D-02 Coeff: -0.190D-01-0.543D-01-0.282D-01 0.429D+00 0.676D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=7.03D-07 DE=-1.82D-11 OVMax= 2.20D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84119655785 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.58D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84119655785 IErMin=12 ErrMin= 8.58D-09 ErrMax= 8.58D-09 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 7.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-05-0.179D-03 0.515D-04 0.612D-03 0.238D-02 0.794D-02 Coeff-Com: 0.962D-02-0.390D-01-0.867D-01-0.771D-02 0.334D+00 0.779D+00 Coeff: 0.999D-05-0.179D-03 0.515D-04 0.612D-03 0.238D-02 0.794D-02 Coeff: 0.962D-02-0.390D-01-0.867D-01-0.771D-02 0.334D+00 0.779D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.34D-09 MaxDP=4.88D-07 DE=-4.55D-13 OVMax= 1.03D-06 SCF Done: E(UB+HF-LYP) = -1268.84119656 A.U. after 12 cycles Convg = 0.6339D-08 -V/T = 3.0314 S**2 = 0.7588 KE= 6.246209727776D+02 PE=-6.290659208800D+03 EE= 2.636389950976D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 Leave Link 502 at Tue Jul 15 21:14:06 2008, MaxMem= 1009254400 cpu: 781.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18509. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:14:26 2008, MaxMem= 1009254400 cpu: 33.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:14:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:15:50 2008, MaxMem= 1009254400 cpu: 250.0 (Enter /share/apps//g03/l716.exe) Dipole =-2.16808932D+00-4.46162102D-01 1.07646245D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161840 0.000012700 0.000166673 2 6 -0.000145085 -0.000064260 -0.000233337 3 6 0.000229480 0.000064284 0.000124999 4 6 -0.000082875 0.000025131 0.000030137 5 6 0.000018237 -0.000029561 0.000220972 6 7 0.000260429 -0.000170559 -0.000126563 7 1 0.000012114 0.000005732 0.000050174 8 1 -0.000065717 -0.000075967 -0.000078895 9 1 -0.000036052 0.000006542 0.000009896 10 1 0.000079410 0.000010766 0.000035447 11 1 0.000018341 0.000032321 -0.000023077 12 47 -0.000474979 0.000344519 -0.000227350 13 47 0.000142009 -0.000021164 -0.000048641 14 47 0.000156038 -0.000069182 0.000300537 15 47 0.000082748 -0.000254155 -0.000196341 16 47 -0.000036186 0.000046320 -0.000025445 17 47 -0.000060969 0.000034187 -0.000130148 18 47 0.000064898 0.000102345 0.000150961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474979 RMS 0.000143979 Leave Link 716 at Tue Jul 15 21:16:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000302798 RMS 0.000087264 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Trust test= 1.26D+00 RLast= 5.83D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00223 0.00269 0.00642 0.00795 Eigenvalues --- 0.01101 0.01812 0.01933 0.01956 0.01994 Eigenvalues --- 0.02024 0.02087 0.02146 0.02589 0.02792 Eigenvalues --- 0.02959 0.04735 0.06461 0.06789 0.07396 Eigenvalues --- 0.07502 0.09255 0.09405 0.09709 0.11196 Eigenvalues --- 0.13483 0.15986 0.16001 0.16017 0.16092 Eigenvalues --- 0.16201 0.20302 0.22006 0.22309 0.22775 Eigenvalues --- 0.24295 0.25517 0.34931 0.34981 0.35181 Eigenvalues --- 0.35414 0.35966 0.41151 0.42409 0.44632 Eigenvalues --- 0.46173 0.51853 0.591351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.79975332D-06. Quartic linear search produced a step of 0.36120. Iteration 1 RMS(Cart)= 0.00492062 RMS(Int)= 0.00035105 Iteration 2 RMS(Cart)= 0.00002338 RMS(Int)= 0.00001923 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65156 -0.00002 0.00007 -0.00004 0.00003 2.65159 R2 2.57423 0.00021 -0.00009 0.00031 0.00022 2.57445 R3 2.05041 0.00012 -0.00002 0.00024 0.00022 2.05063 R4 2.66134 0.00030 -0.00011 0.00057 0.00046 2.66180 R5 2.05104 0.00003 0.00000 0.00006 0.00005 2.05110 R6 2.65773 -0.00004 0.00005 -0.00010 -0.00005 2.65768 R7 2.05318 0.00005 0.00000 0.00009 0.00009 2.05327 R8 2.65366 0.00004 -0.00004 0.00006 0.00002 2.65368 R9 2.05111 0.00009 -0.00001 0.00017 0.00017 2.05127 R10 2.57313 0.00020 -0.00005 0.00031 0.00027 2.57340 R11 2.05349 0.00003 0.00000 0.00006 0.00006 2.05355 R12 4.26144 0.00014 -0.00081 0.00085 0.00004 4.26148 R13 5.41766 -0.00006 -0.00254 -0.00273 -0.00527 5.41239 R14 5.10651 -0.00012 0.00348 -0.00019 0.00327 5.10978 R15 5.54889 0.00028 0.00346 0.00473 0.00820 5.55709 R16 5.30087 -0.00008 -0.00263 -0.00065 -0.00328 5.29759 R17 5.30146 -0.00023 -0.00045 -0.00281 -0.00326 5.29820 R18 5.16763 -0.00010 0.00076 -0.00016 0.00058 5.16821 R19 5.47970 0.00006 0.00518 0.00163 0.00679 5.48649 R20 5.29243 0.00004 -0.00126 -0.00056 -0.00179 5.29064 R21 5.02816 0.00017 -0.00099 0.00150 0.00050 5.02866 A1 2.13148 -0.00002 0.00003 -0.00013 -0.00010 2.13138 A2 2.11751 0.00003 -0.00013 0.00017 0.00004 2.11755 A3 2.03419 -0.00001 0.00010 -0.00004 0.00006 2.03426 A4 2.07530 0.00004 -0.00004 0.00016 0.00013 2.07543 A5 2.08942 -0.00002 -0.00004 -0.00009 -0.00013 2.08930 A6 2.11846 -0.00002 0.00007 -0.00007 0.00000 2.11846 A7 2.07511 -0.00001 -0.00001 -0.00005 -0.00006 2.07505 A8 2.10331 0.00003 0.00004 0.00014 0.00018 2.10350 A9 2.10476 -0.00001 -0.00003 -0.00009 -0.00012 2.10464 A10 2.07827 -0.00001 0.00003 -0.00010 -0.00007 2.07820 A11 2.12636 0.00002 0.00000 0.00010 0.00010 2.12646 A12 2.07855 -0.00001 -0.00003 0.00000 -0.00003 2.07853 A13 2.12855 0.00008 -0.00003 0.00024 0.00021 2.12876 A14 2.10446 -0.00004 -0.00006 -0.00008 -0.00014 2.10432 A15 2.05017 -0.00005 0.00010 -0.00017 -0.00007 2.05010 A16 2.07766 -0.00008 0.00002 -0.00013 -0.00011 2.07754 A17 2.10911 -0.00010 -0.00029 -0.00078 -0.00107 2.10803 A18 2.09638 0.00018 0.00030 0.00092 0.00121 2.09760 A19 2.08879 0.00018 0.00073 0.00196 0.00269 2.09148 A20 3.14017 -0.00018 -0.00010 -0.00217 -0.00227 3.13790 A21 2.10168 -0.00011 0.00074 -0.00099 -0.00025 2.10142 A22 2.09201 -0.00007 -0.00141 -0.00087 -0.00229 2.08972 A23 2.21767 0.00011 -0.00013 0.00104 0.00091 2.21858 A24 2.58722 0.00003 0.00348 -0.00130 0.00211 2.58933 A25 1.79600 0.00002 -0.00158 0.00081 -0.00071 1.79528 A26 2.60747 0.00002 0.00035 0.00129 0.00155 2.60903 A27 2.61327 -0.00005 -0.00021 -0.00131 -0.00146 2.61181 A28 2.42833 0.00020 0.00112 0.00039 0.00148 2.42982 A29 2.85466 -0.00016 -0.00073 -0.00034 -0.00109 2.85356 D1 0.00217 -0.00001 0.00003 -0.00003 0.00000 0.00217 D2 -3.14073 -0.00001 0.00010 -0.00026 -0.00016 -3.14090 D3 -3.13595 -0.00002 0.00014 -0.00082 -0.00068 -3.13663 D4 0.00433 -0.00001 0.00022 -0.00106 -0.00085 0.00348 D5 -0.00219 0.00001 0.00023 -0.00013 0.00010 -0.00209 D6 3.12985 0.00002 0.00291 0.00111 0.00402 3.13387 D7 3.13609 0.00002 0.00012 0.00063 0.00075 3.13684 D8 -0.01506 0.00002 0.00280 0.00187 0.00467 -0.01039 D9 -0.00028 0.00001 -0.00033 0.00069 0.00036 0.00008 D10 3.14089 0.00001 -0.00008 -0.00049 -0.00056 3.14033 D11 -3.14053 0.00001 -0.00041 0.00093 0.00052 -3.14001 D12 0.00064 0.00000 -0.00016 -0.00024 -0.00040 0.00024 D13 -0.00149 0.00000 0.00038 -0.00118 -0.00080 -0.00228 D14 3.14137 0.00000 0.00023 -0.00056 -0.00033 3.14104 D15 3.14053 0.00000 0.00013 0.00000 0.00013 3.14066 D16 0.00020 0.00000 -0.00003 0.00061 0.00059 0.00079 D17 0.00153 0.00000 -0.00013 0.00105 0.00092 0.00245 D18 -3.13978 -0.00002 0.00033 -0.00063 -0.00030 -3.14008 D19 -3.14130 0.00000 0.00002 0.00045 0.00047 -3.14083 D20 0.00058 -0.00002 0.00048 -0.00123 -0.00075 -0.00017 D21 0.00030 -0.00001 -0.00018 -0.00039 -0.00056 -0.00026 D22 -3.13180 -0.00001 -0.00284 -0.00161 -0.00445 -3.13625 D23 -3.14157 0.00001 -0.00062 0.00124 0.00062 -3.14094 D24 0.00951 0.00000 -0.00328 0.00002 -0.00326 0.00625 D25 0.43693 0.00000 -0.00133 0.00084 -0.00048 0.43644 D26 -2.77196 0.00000 -0.00010 -0.00001 -0.00012 -2.77207 D27 -2.66427 -0.00002 -0.00287 -0.00192 -0.00479 -2.66907 D28 -2.71433 0.00000 0.00138 0.00209 0.00348 -2.71085 D29 0.35997 0.00000 0.00261 0.00124 0.00385 0.36382 D30 0.46766 -0.00001 -0.00016 -0.00067 -0.00083 0.46682 D31 0.48555 -0.00001 -0.00707 -0.00022 -0.00736 0.47819 D32 -0.41861 -0.00004 0.00110 -0.00238 -0.00126 -0.41987 D33 -2.61558 -0.00003 -0.00867 -0.00305 -0.01178 -2.62736 D34 2.76345 -0.00006 -0.00049 -0.00522 -0.00569 2.75777 D35 2.59303 0.00004 0.01202 0.00095 0.01293 2.60596 D36 -0.95001 -0.00008 0.00487 -0.00169 0.00317 -0.94684 D37 -0.49223 0.00000 0.00223 0.00449 0.00671 -0.48552 D38 0.24136 0.00004 -0.00007 0.00767 0.00761 0.24896 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.017392 0.001800 NO RMS Displacement 0.004933 0.001200 NO Predicted change in Energy=-3.958320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:16:12 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960510 0.224750 -0.296266 2 6 0 0.770102 0.408938 1.081662 3 6 0 1.857895 0.835124 1.868502 4 6 0 3.098748 1.061943 1.246604 5 6 0 3.216495 0.854408 -0.137241 6 7 0 2.163876 0.442448 -0.896674 7 1 0 1.739394 0.987153 2.937811 8 1 0 0.148631 -0.098119 -0.939810 9 1 0 -0.205624 0.223367 1.519385 10 1 0 3.968238 1.391393 1.806724 11 1 0 4.164116 1.020920 -0.642397 12 47 0 2.423203 0.117986 -3.113171 13 47 0 0.156733 0.300595 -4.854694 14 47 0 2.744011 -0.271963 -5.769584 15 47 0 5.057834 -0.580973 -4.216716 16 47 0 7.506132 -1.740609 -3.841538 17 47 0 6.891270 0.456424 -2.218812 18 47 0 6.997164 2.386738 -0.390184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403162 0.000000 3 C 2.421586 1.408562 0.000000 4 C 2.766478 2.424090 1.406385 0.000000 5 C 2.347600 2.769297 2.422637 1.404266 0.000000 6 N 1.362340 2.420235 2.809629 2.418967 1.361784 7 H 3.412795 2.172360 1.086543 2.171087 3.414000 8 H 1.085145 2.174783 3.417476 3.850888 3.311074 9 H 2.157883 1.085394 2.180422 3.420014 3.854026 10 H 3.850980 3.423303 2.183300 1.085488 2.152317 11 H 3.319154 3.855675 3.414350 2.169105 1.086690 12 Ag 3.175819 4.518187 5.064675 4.511658 3.166668 13 Ag 4.629371 5.968943 6.955648 6.816226 5.650063 14 Ag 5.777960 7.162368 7.768604 7.150667 5.763266 15 Ag 5.727756 6.887480 7.019603 6.032003 4.700315 16 Ag 7.699140 8.615831 8.434544 7.291675 6.233532 17 Ag 6.238892 6.954428 6.494952 5.172908 4.242087 18 Ag 6.412816 6.697337 5.824195 4.430779 4.087233 6 7 8 9 10 6 N 0.000000 7 H 3.896172 0.000000 8 H 2.086932 4.329467 0.000000 9 H 3.391145 2.525548 2.505293 0.000000 10 H 3.385938 2.531899 4.934722 4.343728 0.000000 11 H 2.097677 4.324153 4.179093 4.940042 2.484715 12 Ag 2.255080 6.151214 3.153391 5.327515 5.311691 13 Ag 4.440120 7.981184 3.935144 6.384838 7.751896 14 Ag 4.959052 8.855132 5.485703 7.878755 7.852765 15 Ag 4.521622 8.041040 5.922122 7.826482 6.431117 16 Ag 6.479017 9.308895 8.077785 9.595201 7.364034 17 Ag 4.908819 7.308506 6.885240 8.024608 5.061938 18 Ag 5.234259 6.377973 7.306093 7.759303 3.871887 11 12 13 14 15 11 H 0.000000 12 Ag 3.154488 0.000000 13 Ag 5.858450 2.864111 0.000000 14 Ag 5.475062 2.703980 2.803365 0.000000 15 Ag 4.017530 2.940686 5.020455 2.803687 0.000000 16 Ag 5.387914 5.460867 7.694587 5.343414 2.734900 17 Ag 3.200173 4.569250 7.233681 5.508020 2.903326 18 Ag 3.155191 5.786451 8.430619 7.354995 5.216383 16 17 18 16 Ag 0.000000 17 Ag 2.799688 0.000000 18 Ag 5.404247 2.661053 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1365986 0.0756755 0.0536554 Leave Link 202 at Tue Jul 15 21:16:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.3726650185 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:16:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18504. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 21:16:50 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 21:17:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7588 Leave Link 401 at Tue Jul 15 21:17:12 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84117820985 DIIS: error= 2.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84117820985 IErMin= 1 ErrMin= 2.36D-04 ErrMax= 2.36D-04 EMaxC= 1.00D-01 BMatC= 3.18D-05 BMatP= 3.18D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=9.69D-04 OVMax= 1.46D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84120185231 Delta-E= -0.000023642455 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84120185231 IErMin= 2 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 6.41D-07 BMatP= 3.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-01 0.107D+01 Coeff: -0.744D-01 0.107D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=2.06D-04 DE=-2.36D-05 OVMax= 4.28D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84120215190 Delta-E= -0.000000299590 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84120215190 IErMin= 3 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 6.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.533D+00 0.514D+00 Coeff: -0.471D-01 0.533D+00 0.514D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=9.96D-05 DE=-3.00D-07 OVMax= 3.12D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84120231560 Delta-E= -0.000000163704 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84120231560 IErMin= 4 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 5.84D-08 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.147D+00 0.280D+00 0.588D+00 Coeff: -0.151D-01 0.147D+00 0.280D+00 0.588D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=4.34D-05 DE=-1.64D-07 OVMax= 7.51D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84120233259 Delta-E= -0.000000016988 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84120233259 IErMin= 5 ErrMin= 4.51D-06 ErrMax= 4.51D-06 EMaxC= 1.00D-01 BMatC= 9.64D-09 BMatP= 5.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.137D-02 0.902D-01 0.340D+00 0.570D+00 Coeff: -0.138D-02 0.137D-02 0.902D-01 0.340D+00 0.570D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=1.29D-05 DE=-1.70D-08 OVMax= 3.94D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84120233602 Delta-E= -0.000000003431 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84120233602 IErMin= 6 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 9.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.664D-03-0.140D-01 0.247D-01 0.132D+00 0.313D+00 0.543D+00 Coeff: 0.664D-03-0.140D-01 0.247D-01 0.132D+00 0.313D+00 0.543D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=1.07D-05 DE=-3.43D-09 OVMax= 1.65D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84120233642 Delta-E= -0.000000000398 Rises=F Damp=F DIIS: error= 7.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84120233642 IErMin= 7 ErrMin= 7.31D-07 ErrMax= 7.31D-07 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-03-0.959D-02-0.503D-02 0.361D-02 0.574D-01 0.313D+00 Coeff-Com: 0.640D+00 Coeff: 0.768D-03-0.959D-02-0.503D-02 0.361D-02 0.574D-01 0.313D+00 Coeff: 0.640D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.89D-08 MaxDP=4.50D-06 DE=-3.98D-10 OVMax= 1.51D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84120233652 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84120233652 IErMin= 8 ErrMin= 3.41D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.330D-02-0.534D-02-0.155D-01-0.137D-01 0.913D-01 Coeff-Com: 0.373D+00 0.573D+00 Coeff: 0.325D-03-0.330D-02-0.534D-02-0.155D-01-0.137D-01 0.913D-01 Coeff: 0.373D+00 0.573D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.93D-08 MaxDP=2.39D-06 DE=-1.06D-10 OVMax= 8.13D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84120233654 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84120233654 IErMin= 9 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 9.87D-12 BMatP= 4.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.176D-02-0.423D-03-0.896D-02-0.277D-01-0.745D-01 Coeff-Com: -0.448D-01 0.341D+00 0.814D+00 Coeff: -0.102D-03 0.176D-02-0.423D-03-0.896D-02-0.277D-01-0.745D-01 Coeff: -0.448D-01 0.341D+00 0.814D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=2.76D-06 DE=-2.05D-11 OVMax= 6.96D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84120233658 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84120233658 IErMin=10 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 9.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-04 0.135D-02 0.690D-03-0.229D-02-0.122D-01-0.518D-01 Coeff-Com: -0.692D-01 0.850D-01 0.391D+00 0.658D+00 Coeff: -0.974D-04 0.135D-02 0.690D-03-0.229D-02-0.122D-01-0.518D-01 Coeff: -0.692D-01 0.850D-01 0.391D+00 0.658D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=9.68D-07 DE=-3.32D-11 OVMax= 2.30D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84120233656 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.84120233658 IErMin=11 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 3.06D-13 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-04 0.313D-03 0.367D-03 0.583D-03-0.351D-03-0.108D-01 Coeff-Com: -0.278D-01-0.327D-01 0.261D-01 0.348D+00 0.697D+00 Coeff: -0.266D-04 0.313D-03 0.367D-03 0.583D-03-0.351D-03-0.108D-01 Coeff: -0.278D-01-0.327D-01 0.261D-01 0.348D+00 0.697D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.45D-09 MaxDP=4.70D-07 DE= 1.91D-11 OVMax= 1.24D-06 SCF Done: E(UB+HF-LYP) = -1268.84120234 A.U. after 11 cycles Convg = 0.7455D-08 -V/T = 3.0314 S**2 = 0.7588 KE= 6.246192035242D+02 PE=-6.289789445710D+03 EE= 2.635956374831D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 Leave Link 502 at Tue Jul 15 21:20:26 2008, MaxMem= 1009254400 cpu: 730.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18504. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:20:46 2008, MaxMem= 1009254400 cpu: 33.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:20:57 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:22:10 2008, MaxMem= 1009254400 cpu: 249.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.17104592D+00-4.43815186D-01 1.07801900D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094382 -0.000035983 0.000180795 2 6 -0.000048280 -0.000039924 -0.000136340 3 6 0.000073453 0.000108932 0.000031548 4 6 -0.000046442 -0.000072095 0.000040535 5 6 -0.000036815 0.000041707 0.000071510 6 7 0.000256904 -0.000137478 -0.000016078 7 1 -0.000006809 -0.000027247 0.000016696 8 1 -0.000013217 -0.000010517 -0.000036970 9 1 -0.000011536 0.000000739 0.000017755 10 1 0.000025775 -0.000004547 0.000005349 11 1 0.000004921 0.000005643 -0.000027084 12 47 -0.000281930 0.000296223 -0.000325847 13 47 -0.000016480 -0.000002734 -0.000057405 14 47 0.000180852 -0.000062856 0.000355964 15 47 0.000152601 -0.000208581 -0.000049752 16 47 -0.000056451 0.000029636 -0.000048491 17 47 -0.000143014 0.000032982 -0.000155507 18 47 0.000060850 0.000086100 0.000133322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355964 RMS 0.000120289 Leave Link 716 at Tue Jul 15 21:22:21 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225329 RMS 0.000069140 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 Trust test= 1.46D+00 RLast= 2.91D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00118 0.00226 0.00257 0.00563 0.00802 Eigenvalues --- 0.00981 0.01781 0.01926 0.01967 0.01995 Eigenvalues --- 0.02021 0.02083 0.02147 0.02511 0.02692 Eigenvalues --- 0.03054 0.04746 0.06478 0.06748 0.07369 Eigenvalues --- 0.07434 0.09306 0.09448 0.09716 0.10590 Eigenvalues --- 0.13355 0.15985 0.16002 0.16007 0.16121 Eigenvalues --- 0.16240 0.21132 0.21750 0.22007 0.22788 Eigenvalues --- 0.24425 0.25270 0.34930 0.34981 0.35183 Eigenvalues --- 0.35424 0.35894 0.41174 0.42435 0.44455 Eigenvalues --- 0.46130 0.51463 0.580361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.25828556D-06. Quartic linear search produced a step of 0.83481. Iteration 1 RMS(Cart)= 0.00645644 RMS(Int)= 0.00054765 Iteration 2 RMS(Cart)= 0.00004192 RMS(Int)= 0.00001129 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65159 -0.00005 0.00003 -0.00014 -0.00012 2.65147 R2 2.57445 0.00014 0.00018 0.00018 0.00037 2.57482 R3 2.05063 0.00003 0.00018 -0.00004 0.00014 2.05077 R4 2.66180 0.00009 0.00038 -0.00008 0.00030 2.66210 R5 2.05110 0.00002 0.00005 0.00002 0.00006 2.05116 R6 2.65768 -0.00003 -0.00004 -0.00004 -0.00008 2.65760 R7 2.05327 0.00001 0.00008 -0.00001 0.00006 2.05333 R8 2.65368 0.00003 0.00002 0.00005 0.00007 2.65374 R9 2.05127 0.00002 0.00014 -0.00002 0.00012 2.05139 R10 2.57340 0.00003 0.00022 -0.00013 0.00010 2.57350 R11 2.05355 0.00002 0.00005 0.00004 0.00008 2.05363 R12 4.26148 0.00012 0.00003 0.00082 0.00085 4.26234 R13 5.41239 0.00002 -0.00440 -0.00049 -0.00489 5.40749 R14 5.10978 -0.00023 0.00273 -0.00149 0.00124 5.11102 R15 5.55709 0.00017 0.00685 0.00235 0.00920 5.56629 R16 5.29759 0.00002 -0.00274 0.00052 -0.00221 5.29538 R17 5.29820 -0.00018 -0.00272 -0.00250 -0.00522 5.29298 R18 5.16821 -0.00013 0.00048 -0.00133 -0.00086 5.16736 R19 5.48649 -0.00004 0.00567 -0.00022 0.00545 5.49195 R20 5.29064 0.00007 -0.00149 0.00052 -0.00097 5.28967 R21 5.02866 0.00015 0.00042 0.00131 0.00173 5.03039 A1 2.13138 0.00002 -0.00008 0.00016 0.00008 2.13146 A2 2.11755 0.00001 0.00003 0.00002 0.00005 2.11760 A3 2.03426 -0.00003 0.00005 -0.00018 -0.00013 2.03413 A4 2.07543 0.00001 0.00011 -0.00004 0.00006 2.07549 A5 2.08930 0.00001 -0.00011 0.00015 0.00005 2.08934 A6 2.11846 -0.00002 0.00000 -0.00011 -0.00011 2.11835 A7 2.07505 -0.00001 -0.00005 -0.00005 -0.00010 2.07495 A8 2.10350 0.00000 0.00015 -0.00011 0.00004 2.10354 A9 2.10464 0.00001 -0.00010 0.00016 0.00006 2.10469 A10 2.07820 0.00001 -0.00006 0.00010 0.00004 2.07825 A11 2.12646 0.00001 0.00008 0.00003 0.00011 2.12656 A12 2.07853 -0.00002 -0.00002 -0.00013 -0.00015 2.07838 A13 2.12876 0.00003 0.00018 -0.00001 0.00017 2.12893 A14 2.10432 0.00001 -0.00012 0.00015 0.00003 2.10435 A15 2.05010 -0.00004 -0.00006 -0.00014 -0.00020 2.04991 A16 2.07754 -0.00006 -0.00009 -0.00015 -0.00025 2.07729 A17 2.10803 -0.00003 -0.00090 -0.00016 -0.00106 2.10697 A18 2.09760 0.00009 0.00101 0.00032 0.00133 2.09892 A19 2.09148 0.00018 0.00224 0.00114 0.00338 2.09486 A20 3.13790 -0.00021 -0.00190 -0.00146 -0.00336 3.13454 A21 2.10142 -0.00017 -0.00021 -0.00077 -0.00099 2.10043 A22 2.08972 -0.00001 -0.00191 -0.00037 -0.00229 2.08743 A23 2.21858 0.00011 0.00076 0.00100 0.00175 2.22033 A24 2.58933 0.00005 0.00176 0.00119 0.00292 2.59224 A25 1.79528 0.00000 -0.00060 0.00003 -0.00054 1.79475 A26 2.60903 0.00003 0.00130 0.00070 0.00194 2.61097 A27 2.61181 -0.00007 -0.00122 -0.00179 -0.00300 2.60881 A28 2.42982 0.00019 0.00124 0.00091 0.00211 2.43193 A29 2.85356 -0.00016 -0.00091 -0.00073 -0.00167 2.85189 D1 0.00217 -0.00001 0.00000 -0.00048 -0.00049 0.00169 D2 -3.14090 -0.00001 -0.00014 -0.00037 -0.00051 -3.14141 D3 -3.13663 0.00000 -0.00057 0.00019 -0.00038 -3.13701 D4 0.00348 0.00000 -0.00071 0.00031 -0.00040 0.00308 D5 -0.00209 0.00001 0.00008 0.00052 0.00060 -0.00149 D6 3.13387 0.00000 0.00336 0.00033 0.00368 3.13755 D7 3.13684 0.00000 0.00062 -0.00013 0.00049 3.13733 D8 -0.01039 -0.00001 0.00390 -0.00032 0.00358 -0.00681 D9 0.00008 0.00000 0.00030 -0.00064 -0.00034 -0.00026 D10 3.14033 0.00002 -0.00047 0.00088 0.00041 3.14074 D11 -3.14001 -0.00001 0.00044 -0.00075 -0.00031 -3.14032 D12 0.00024 0.00001 -0.00033 0.00077 0.00044 0.00067 D13 -0.00228 0.00003 -0.00066 0.00168 0.00102 -0.00127 D14 3.14104 0.00001 -0.00028 0.00084 0.00056 -3.14159 D15 3.14066 0.00000 0.00011 0.00016 0.00027 3.14092 D16 0.00079 -0.00001 0.00049 -0.00068 -0.00019 0.00060 D17 0.00245 -0.00003 0.00077 -0.00170 -0.00094 0.00151 D18 -3.14008 -0.00001 -0.00025 -0.00049 -0.00074 -3.14083 D19 -3.14083 -0.00002 0.00039 -0.00089 -0.00049 -3.14132 D20 -0.00017 0.00000 -0.00063 0.00033 -0.00030 -0.00047 D21 -0.00026 0.00001 -0.00047 0.00059 0.00013 -0.00013 D22 -3.13625 0.00002 -0.00371 0.00078 -0.00294 -3.13919 D23 -3.14094 0.00000 0.00052 -0.00059 -0.00006 -3.14101 D24 0.00625 0.00000 -0.00272 -0.00040 -0.00313 0.00312 D25 0.43644 -0.00001 -0.00040 -0.00257 -0.00298 0.43346 D26 -2.77207 0.00000 -0.00010 0.00220 0.00210 -2.76997 D27 -2.66907 0.00000 -0.00400 -0.00232 -0.00632 -2.67539 D28 -2.71085 -0.00001 0.00291 -0.00276 0.00014 -2.71071 D29 0.36382 0.00000 0.00321 0.00201 0.00522 0.36904 D30 0.46682 -0.00001 -0.00069 -0.00252 -0.00320 0.46362 D31 0.47819 -0.00002 -0.00614 -0.00287 -0.00904 0.46916 D32 -0.41987 -0.00004 -0.00105 -0.00231 -0.00341 -0.42328 D33 -2.62736 -0.00002 -0.00983 -0.00265 -0.01248 -2.63983 D34 2.75777 -0.00004 -0.00475 -0.00210 -0.00685 2.75092 D35 2.60596 0.00003 0.01080 0.00311 0.01391 2.61987 D36 -0.94684 -0.00006 0.00265 -0.00357 -0.00090 -0.94774 D37 -0.48552 0.00002 0.00560 0.00730 0.01291 -0.47262 D38 0.24896 0.00002 0.00635 0.00932 0.01566 0.26462 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.022701 0.001800 NO RMS Displacement 0.006456 0.001200 NO Predicted change in Energy=-3.630638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:22:32 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958903 0.226559 -0.295025 2 6 0 0.768011 0.414641 1.082245 3 6 0 1.856973 0.837930 1.869321 4 6 0 3.099421 1.057577 1.248133 5 6 0 3.217363 0.847244 -0.135309 6 7 0 2.163747 0.438250 -0.895055 7 1 0 1.738202 0.992493 2.938270 8 1 0 0.146302 -0.094593 -0.938645 9 1 0 -0.208933 0.234295 1.519515 10 1 0 3.970071 1.384024 1.808327 11 1 0 4.166095 1.008907 -0.640047 12 47 0 2.419528 0.113734 -3.112415 13 47 0 0.159160 0.300949 -4.857121 14 47 0 2.745058 -0.277258 -5.768767 15 47 0 5.058170 -0.584910 -4.219558 16 47 0 7.513827 -1.729426 -3.849378 17 47 0 6.893282 0.464226 -2.225128 18 47 0 6.993546 2.385880 -0.385761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403100 0.000000 3 C 2.421714 1.408722 0.000000 4 C 2.766541 2.424120 1.406341 0.000000 5 C 2.347638 2.769279 2.422661 1.404301 0.000000 6 N 1.362534 2.420404 2.809916 2.419154 1.361836 7 H 3.412940 2.172558 1.086576 2.171109 3.414074 8 H 1.085220 2.174819 3.417698 3.851026 3.311166 9 H 2.157882 1.085426 2.180529 3.420036 3.854044 10 H 3.851097 3.423461 2.183374 1.085549 2.152306 11 H 3.319216 3.855699 3.414411 2.169190 1.086733 12 Ag 3.175506 4.518100 5.065434 4.513034 3.168239 13 Ag 4.632261 5.971574 6.958156 6.818486 5.652128 14 Ag 5.779795 7.164064 7.769989 7.151521 5.763977 15 Ag 5.732751 6.893017 7.024712 6.035735 4.703267 16 Ag 7.708848 8.626933 8.443627 7.296505 6.236437 17 Ag 6.244889 6.961330 6.501429 5.177740 4.245754 18 Ag 6.409979 6.693139 5.819444 4.426987 4.085301 6 7 8 9 10 6 N 0.000000 7 H 3.896492 0.000000 8 H 2.087081 4.329707 0.000000 9 H 3.391365 2.525681 2.505375 0.000000 10 H 3.386085 2.532056 4.934913 4.343888 0.000000 11 H 2.097636 4.324267 4.179188 4.940102 2.484688 12 Ag 2.255531 6.152008 3.152179 5.327111 5.313334 13 Ag 4.442431 7.983716 3.938411 6.387599 7.753986 14 Ag 4.960136 8.856552 5.487894 7.880787 7.853208 15 Ag 4.525136 8.046420 5.927162 7.832651 6.433977 16 Ag 6.484612 9.318737 8.088601 9.608446 7.366235 17 Ag 4.913071 7.315367 6.891230 8.032228 5.065566 18 Ag 5.232552 6.372547 7.303642 7.754683 3.867705 11 12 13 14 15 11 H 0.000000 12 Ag 3.156649 0.000000 13 Ag 5.860073 2.861523 0.000000 14 Ag 5.475157 2.704635 2.802194 0.000000 15 Ag 4.018575 2.945556 5.019117 2.800927 0.000000 16 Ag 5.385683 5.467379 7.696044 5.341723 2.734447 17 Ag 3.201048 4.574341 7.232043 5.505900 2.906212 18 Ag 3.155186 5.789554 8.429047 7.356543 5.221999 16 17 18 16 Ag 0.000000 17 Ag 2.799174 0.000000 18 Ag 5.403987 2.661969 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1364571 0.0757078 0.0536077 Leave Link 202 at Tue Jul 15 21:22:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.0264519245 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:22:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18496. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 21:23:10 2008, MaxMem= 1009254400 cpu: 21.2 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 21:23:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7588 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10220.2548231818 Leave Link 401 at Tue Jul 15 21:23:41 2008, MaxMem= 1009254400 cpu: 38.1 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84115997543 DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84115997543 IErMin= 1 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 6.27D-05 BMatP= 6.27D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=1.48D-03 OVMax= 2.24D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84120646297 Delta-E= -0.000046487548 Rises=F Damp=F DIIS: error= 4.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84120646297 IErMin= 2 ErrMin= 4.67D-05 ErrMax= 4.67D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 6.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-01 0.108D+01 Coeff: -0.821D-01 0.108D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.35D-04 DE=-4.65D-05 OVMax= 5.00D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84120703522 Delta-E= -0.000000572243 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84120703522 IErMin= 3 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 7.99D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-01 0.545D+00 0.504D+00 Coeff: -0.495D-01 0.545D+00 0.504D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=1.32D-04 DE=-5.72D-07 OVMax= 4.03D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84120730540 Delta-E= -0.000000270184 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84120730540 IErMin= 4 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 7.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.145D+00 0.296D+00 0.574D+00 Coeff: -0.152D-01 0.145D+00 0.296D+00 0.574D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.97D-05 DE=-2.70D-07 OVMax= 9.10D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84120734207 Delta-E= -0.000000036673 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84120734207 IErMin= 5 ErrMin= 4.34D-06 ErrMax= 4.34D-06 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.107D-01 0.109D+00 0.318D+00 0.564D+00 Coeff: -0.219D-02 0.107D-01 0.109D+00 0.318D+00 0.564D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.59D-07 MaxDP=1.48D-05 DE=-3.67D-08 OVMax= 3.66D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84120734712 Delta-E= -0.000000005044 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84120734712 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03-0.102D-01 0.309D-01 0.117D+00 0.311D+00 0.550D+00 Coeff: 0.413D-03-0.102D-01 0.309D-01 0.117D+00 0.311D+00 0.550D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.33D-07 MaxDP=1.03D-05 DE=-5.04D-09 OVMax= 1.49D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84120734765 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84120734765 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-03-0.847D-02-0.178D-02 0.113D-01 0.771D-01 0.341D+00 Coeff-Com: 0.580D+00 Coeff: 0.654D-03-0.847D-02-0.178D-02 0.113D-01 0.771D-01 0.341D+00 Coeff: 0.580D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=4.41D-06 DE=-5.28D-10 OVMax= 1.24D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84120734780 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84120734780 IErMin= 8 ErrMin= 3.77D-07 ErrMax= 3.77D-07 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-03-0.367D-02-0.404D-02-0.621D-02 0.570D-02 0.124D+00 Coeff-Com: 0.346D+00 0.538D+00 Coeff: 0.326D-03-0.367D-02-0.404D-02-0.621D-02 0.570D-02 0.124D+00 Coeff: 0.346D+00 0.538D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.42D-08 MaxDP=2.23D-06 DE=-1.57D-10 OVMax= 7.38D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84120734785 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84120734785 IErMin= 9 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 8.59D-12 BMatP= 6.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-04 0.103D-02-0.627D-03-0.572D-02-0.212D-01-0.585D-01 Coeff-Com: -0.289D-01 0.250D+00 0.864D+00 Coeff: -0.577D-04 0.103D-02-0.627D-03-0.572D-02-0.212D-01-0.585D-01 Coeff: -0.289D-01 0.250D+00 0.864D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=2.38D-06 DE=-4.27D-11 OVMax= 5.94D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84120734788 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84120734788 IErMin=10 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 8.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-04 0.112D-02 0.558D-03-0.170D-02-0.122D-01-0.500D-01 Coeff-Com: -0.741D-01 0.479D-01 0.411D+00 0.678D+00 Coeff: -0.830D-04 0.112D-02 0.558D-03-0.170D-02-0.122D-01-0.500D-01 Coeff: -0.741D-01 0.479D-01 0.411D+00 0.678D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.13D-06 DE=-3.14D-11 OVMax= 2.17D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84120734786 Delta-E= 0.000000000021 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.84120734788 IErMin=11 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 3.95D-13 BMatP= 1.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-04 0.458D-03 0.422D-03 0.669D-04-0.307D-02-0.186D-01 Coeff-Com: -0.392D-01-0.227D-01 0.678D-01 0.379D+00 0.636D+00 Coeff: -0.367D-04 0.458D-03 0.422D-03 0.669D-04-0.307D-02-0.186D-01 Coeff: -0.392D-01-0.227D-01 0.678D-01 0.379D+00 0.636D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.46D-09 MaxDP=4.77D-07 DE= 2.14D-11 OVMax= 1.10D-06 SCF Done: E(UB+HF-LYP) = -1268.84120735 A.U. after 11 cycles Convg = 0.7461D-08 -V/T = 3.0314 S**2 = 0.7588 KE= 6.246180503588D+02 PE=-6.289095996590D+03 EE= 2.635610286959D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 Leave Link 502 at Tue Jul 15 21:26:55 2008, MaxMem= 1009254400 cpu: 728.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18496. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:27:14 2008, MaxMem= 1009254400 cpu: 33.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:27:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:28:38 2008, MaxMem= 1009254400 cpu: 250.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.17176525D+00-4.43556839D-01 1.07961094D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033846 -0.000016820 0.000068821 2 6 0.000006577 -0.000001587 -0.000032373 3 6 0.000007755 -0.000001938 -0.000010772 4 6 -0.000016447 -0.000012672 0.000026298 5 6 -0.000012902 -0.000049965 -0.000031967 6 7 0.000142934 -0.000117943 0.000078766 7 1 -0.000013327 -0.000015777 -0.000011239 8 1 0.000018074 0.000017590 -0.000001796 9 1 0.000007095 -0.000002094 0.000004443 10 1 -0.000016328 0.000000701 -0.000010558 11 1 -0.000025805 0.000028357 -0.000005824 12 47 -0.000107449 0.000270207 -0.000299289 13 47 -0.000143179 0.000013779 -0.000063125 14 47 0.000145130 -0.000062487 0.000300078 15 47 0.000207889 -0.000146368 0.000101214 16 47 -0.000033341 0.000009083 -0.000056018 17 47 -0.000203470 0.000054222 -0.000121282 18 47 0.000070642 0.000033712 0.000064622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300078 RMS 0.000097973 Leave Link 716 at Tue Jul 15 21:28:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000258611 RMS 0.000061768 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Trust test= 1.38D+00 RLast= 3.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00118 0.00225 0.00258 0.00507 0.00728 Eigenvalues --- 0.01002 0.01746 0.01923 0.01967 0.01996 Eigenvalues --- 0.02019 0.02077 0.02140 0.02461 0.02737 Eigenvalues --- 0.03102 0.04779 0.06421 0.06705 0.06983 Eigenvalues --- 0.07430 0.08734 0.09584 0.09629 0.09833 Eigenvalues --- 0.13304 0.15978 0.15995 0.16003 0.16136 Eigenvalues --- 0.16209 0.20742 0.21818 0.22018 0.22826 Eigenvalues --- 0.24444 0.25663 0.34930 0.34982 0.35183 Eigenvalues --- 0.35425 0.35943 0.41184 0.42448 0.44444 Eigenvalues --- 0.46138 0.51353 0.595991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.36855085D-06. Quartic linear search produced a step of 0.61801. Iteration 1 RMS(Cart)= 0.00337749 RMS(Int)= 0.00028956 Iteration 2 RMS(Cart)= 0.00003342 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65147 -0.00004 -0.00007 -0.00005 -0.00012 2.65135 R2 2.57482 0.00003 0.00023 0.00010 0.00033 2.57514 R3 2.05077 -0.00002 0.00009 0.00005 0.00013 2.05090 R4 2.66210 -0.00003 0.00019 0.00017 0.00036 2.66246 R5 2.05116 -0.00001 0.00004 0.00000 0.00004 2.05120 R6 2.65760 -0.00002 -0.00005 -0.00005 -0.00011 2.65749 R7 2.05333 -0.00001 0.00004 0.00001 0.00005 2.05338 R8 2.65374 0.00001 0.00004 0.00004 0.00008 2.65382 R9 2.05139 -0.00002 0.00007 0.00003 0.00010 2.05149 R10 2.57350 -0.00006 0.00006 0.00007 0.00013 2.57363 R11 2.05363 -0.00001 0.00005 0.00000 0.00005 2.05368 R12 4.26234 0.00005 0.00053 0.00045 0.00098 4.26332 R13 5.40749 0.00009 -0.00302 0.00054 -0.00248 5.40501 R14 5.11102 -0.00026 0.00077 -0.00211 -0.00134 5.10968 R15 5.56629 0.00009 0.00569 0.00143 0.00712 5.57342 R16 5.29538 0.00009 -0.00137 0.00132 -0.00004 5.29533 R17 5.29298 -0.00007 -0.00322 -0.00155 -0.00478 5.28821 R18 5.16736 -0.00011 -0.00053 -0.00109 -0.00163 5.16573 R19 5.49195 -0.00011 0.00337 -0.00194 0.00144 5.49339 R20 5.28967 0.00007 -0.00060 0.00090 0.00030 5.28997 R21 5.03039 0.00007 0.00107 0.00079 0.00185 5.03225 A1 2.13146 0.00001 0.00005 -0.00009 -0.00004 2.13142 A2 2.11760 0.00001 0.00003 0.00011 0.00014 2.11774 A3 2.03413 -0.00002 -0.00008 -0.00002 -0.00010 2.03402 A4 2.07549 0.00000 0.00004 0.00005 0.00009 2.07558 A5 2.08934 0.00001 0.00003 -0.00001 0.00002 2.08937 A6 2.11835 -0.00001 -0.00007 -0.00005 -0.00011 2.11824 A7 2.07495 0.00000 -0.00006 0.00003 -0.00004 2.07492 A8 2.10354 -0.00001 0.00003 -0.00001 0.00001 2.10355 A9 2.10469 0.00001 0.00004 -0.00001 0.00002 2.10471 A10 2.07825 0.00000 0.00003 -0.00006 -0.00003 2.07821 A11 2.12656 0.00000 0.00007 0.00004 0.00010 2.12667 A12 2.07838 -0.00001 -0.00009 0.00002 -0.00007 2.07831 A13 2.12893 0.00000 0.00010 0.00004 0.00015 2.12907 A14 2.10435 0.00001 0.00002 -0.00006 -0.00004 2.10431 A15 2.04991 -0.00001 -0.00012 0.00001 -0.00011 2.04980 A16 2.07729 -0.00001 -0.00016 0.00003 -0.00013 2.07716 A17 2.10697 0.00001 -0.00066 -0.00010 -0.00076 2.10621 A18 2.09892 0.00000 0.00082 0.00007 0.00089 2.09982 A19 2.09486 0.00015 0.00209 0.00122 0.00331 2.09817 A20 3.13454 -0.00018 -0.00208 -0.00166 -0.00374 3.13080 A21 2.10043 -0.00018 -0.00061 -0.00134 -0.00196 2.09847 A22 2.08743 0.00003 -0.00142 0.00010 -0.00132 2.08611 A23 2.22033 0.00010 0.00108 0.00093 0.00201 2.22234 A24 2.59224 0.00007 0.00180 0.00013 0.00192 2.59416 A25 1.79475 0.00002 -0.00033 0.00074 0.00043 1.79517 A26 2.61097 0.00001 0.00120 0.00048 0.00163 2.61260 A27 2.60881 -0.00007 -0.00186 -0.00160 -0.00346 2.60535 A28 2.43193 0.00020 0.00130 0.00070 0.00197 2.43389 A29 2.85189 -0.00018 -0.00103 -0.00068 -0.00176 2.85013 D1 0.00169 0.00000 -0.00030 -0.00023 -0.00053 0.00116 D2 -3.14141 0.00000 -0.00031 0.00005 -0.00026 3.14151 D3 -3.13701 0.00000 -0.00023 -0.00041 -0.00064 -3.13765 D4 0.00308 0.00000 -0.00025 -0.00013 -0.00038 0.00270 D5 -0.00149 -0.00001 0.00037 0.00002 0.00038 -0.00111 D6 3.13755 -0.00002 0.00228 -0.00109 0.00119 3.13874 D7 3.13733 -0.00001 0.00030 0.00019 0.00049 3.13783 D8 -0.00681 -0.00002 0.00221 -0.00091 0.00130 -0.00551 D9 -0.00026 0.00001 -0.00021 0.00059 0.00038 0.00012 D10 3.14074 0.00000 0.00025 0.00013 0.00039 3.14113 D11 -3.14032 0.00000 -0.00019 0.00031 0.00011 -3.14021 D12 0.00067 0.00000 0.00027 -0.00015 0.00012 0.00079 D13 -0.00127 -0.00001 0.00063 -0.00075 -0.00012 -0.00138 D14 -3.14159 -0.00001 0.00035 -0.00040 -0.00006 3.14154 D15 3.14092 0.00000 0.00016 -0.00029 -0.00012 3.14080 D16 0.00060 -0.00001 -0.00012 0.00006 -0.00006 0.00054 D17 0.00151 0.00000 -0.00058 0.00055 -0.00003 0.00148 D18 -3.14083 -0.00001 -0.00046 -0.00024 -0.00070 -3.14153 D19 -3.14132 0.00000 -0.00031 0.00022 -0.00009 -3.14141 D20 -0.00047 -0.00001 -0.00018 -0.00058 -0.00076 -0.00123 D21 -0.00013 0.00001 0.00008 -0.00018 -0.00010 -0.00023 D22 -3.13919 0.00002 -0.00181 0.00092 -0.00090 -3.14009 D23 -3.14101 0.00002 -0.00004 0.00059 0.00055 -3.14045 D24 0.00312 0.00003 -0.00193 0.00169 -0.00024 0.00288 D25 0.43346 0.00000 -0.00184 0.00152 -0.00033 0.43313 D26 -2.76997 0.00001 0.00130 0.00187 0.00317 -2.76680 D27 -2.67539 0.00002 -0.00390 0.00238 -0.00151 -2.67690 D28 -2.71071 -0.00001 0.00009 0.00041 0.00048 -2.71023 D29 0.36904 0.00000 0.00323 0.00076 0.00399 0.37303 D30 0.46362 0.00000 -0.00198 0.00126 -0.00070 0.46292 D31 0.46916 -0.00001 -0.00558 -0.00025 -0.00585 0.46330 D32 -0.42328 -0.00005 -0.00211 -0.00267 -0.00482 -0.42809 D33 -2.63983 0.00000 -0.00771 0.00058 -0.00711 -2.64695 D34 2.75092 -0.00004 -0.00423 -0.00184 -0.00608 2.74484 D35 2.61987 0.00004 0.00860 -0.00102 0.00758 2.62745 D36 -0.94774 -0.00008 -0.00056 -0.00557 -0.00611 -0.95385 D37 -0.47262 -0.00001 0.00798 0.00161 0.00960 -0.46302 D38 0.26462 -0.00001 0.00968 0.00460 0.01427 0.27889 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.011870 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-2.538622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:29:00 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957521 0.227700 -0.294129 2 6 0 0.767077 0.416810 1.082997 3 6 0 1.857113 0.837885 1.870113 4 6 0 3.099951 1.054766 1.248858 5 6 0 3.217357 0.843867 -0.134586 6 7 0 2.162895 0.436885 -0.894366 7 1 0 1.738711 0.992817 2.939076 8 1 0 0.144351 -0.092370 -0.937687 9 1 0 -0.210247 0.238745 1.520407 10 1 0 3.971425 1.379455 1.808893 11 1 0 4.166272 1.004050 -0.639508 12 47 0 2.415844 0.112488 -3.112596 13 47 0 0.160779 0.303204 -4.861625 14 47 0 2.747777 -0.279313 -5.767315 15 47 0 5.058134 -0.589368 -4.219040 16 47 0 7.516155 -1.726866 -3.849275 17 47 0 6.894406 0.470508 -2.230254 18 47 0 6.993206 2.389260 -0.386363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403035 0.000000 3 C 2.421886 1.408913 0.000000 4 C 2.766740 2.424210 1.406286 0.000000 5 C 2.347759 2.769252 2.422626 1.404343 0.000000 6 N 1.362706 2.420470 2.810098 2.419351 1.361906 7 H 3.413104 2.172761 1.086603 2.171094 3.414085 8 H 1.085292 2.174906 3.417992 3.851295 3.311325 9 H 2.157857 1.085447 2.180651 3.420093 3.854042 10 H 3.851345 3.423661 2.183429 1.085601 2.152344 11 H 3.319350 3.855697 3.414385 2.169226 1.086759 12 Ag 3.175489 4.518190 5.066139 4.514219 3.169524 13 Ag 4.637081 5.976540 6.962738 6.822139 5.655076 14 Ag 5.780817 7.164812 7.769924 7.150558 5.762784 15 Ag 5.734766 6.894719 7.025764 6.036188 4.703763 16 Ag 7.712008 8.629757 8.444768 7.295978 6.235964 17 Ag 6.249331 6.965965 6.505559 5.181068 4.248754 18 Ag 6.411735 6.694346 5.820473 4.428574 4.087624 6 7 8 9 10 6 N 0.000000 7 H 3.896700 0.000000 8 H 2.087225 4.330001 0.000000 9 H 3.391488 2.525804 2.505514 0.000000 10 H 3.386271 2.532156 4.935227 4.344056 0.000000 11 H 2.097652 4.324285 4.179341 4.940125 2.484666 12 Ag 2.256050 6.152741 3.151488 5.327007 5.314706 13 Ag 4.445839 7.988515 3.943861 6.393132 7.757265 14 Ag 4.959905 8.856511 5.489816 7.882206 7.851609 15 Ag 4.526484 8.047391 5.929549 7.834721 6.433753 16 Ag 6.486192 9.319723 8.092739 9.612200 7.364049 17 Ag 4.916596 7.319561 6.895709 8.037242 5.068009 18 Ag 5.234667 6.373250 7.305427 7.755658 3.869111 11 12 13 14 15 11 H 0.000000 12 Ag 3.158329 0.000000 13 Ag 5.861862 2.860209 0.000000 14 Ag 5.472984 2.703927 2.802170 0.000000 15 Ag 4.018388 2.949325 5.019331 2.798400 0.000000 16 Ag 5.383514 5.471663 7.697246 5.339636 2.733586 17 Ag 3.202789 4.578671 7.231448 5.501596 2.906974 18 Ag 3.158235 5.793814 8.429808 7.355243 5.225528 16 17 18 16 Ag 0.000000 17 Ag 2.799331 0.000000 18 Ag 5.404417 2.662950 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1363682 0.0756892 0.0535955 Leave Link 202 at Tue Jul 15 21:29:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1759.7616404901 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:29:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18495. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 21:29:38 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 21:29:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 21:30:00 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84119988836 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84119988836 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.11D-05 MaxDP=7.94D-04 OVMax= 9.83D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84121087320 Delta-E= -0.000010984842 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84121087320 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-01 0.106D+01 Coeff: -0.615D-01 0.106D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.85D-04 DE=-1.10D-05 OVMax= 4.31D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84121095799 Delta-E= -0.000000084788 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84121095799 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.63D-05 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 3.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-01 0.598D+00 0.451D+00 Coeff: -0.491D-01 0.598D+00 0.451D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=9.13D-05 DE=-8.48D-08 OVMax= 3.04D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84121110404 Delta-E= -0.000000146052 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84121110404 IErMin= 4 ErrMin= 8.73D-06 ErrMax= 8.73D-06 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 3.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.187D+00 0.238D+00 0.593D+00 Coeff: -0.178D-01 0.187D+00 0.238D+00 0.593D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.03D-07 MaxDP=2.31D-05 DE=-1.46D-07 OVMax= 4.91D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84121111218 Delta-E= -0.000000008146 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84121111218 IErMin= 5 ErrMin= 2.80D-06 ErrMax= 2.80D-06 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 3.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.198D-01 0.771D-01 0.334D+00 0.572D+00 Coeff: -0.310D-02 0.198D-01 0.771D-01 0.334D+00 0.572D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=9.30D-06 DE=-8.15D-09 OVMax= 3.13D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84121111378 Delta-E= -0.000000001600 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84121111378 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 9.09D-10 BMatP= 5.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D-03-0.147D-01 0.179D-01 0.128D+00 0.351D+00 0.517D+00 Coeff: 0.603D-03-0.147D-01 0.179D-01 0.128D+00 0.351D+00 0.517D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=5.14D-06 DE=-1.60D-09 OVMax= 1.08D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84121111410 Delta-E= -0.000000000317 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84121111410 IErMin= 7 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 9.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-03-0.110D-01-0.162D-02 0.207D-01 0.981D-01 0.275D+00 Coeff-Com: 0.618D+00 Coeff: 0.756D-03-0.110D-01-0.162D-02 0.207D-01 0.981D-01 0.275D+00 Coeff: 0.618D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.86D-08 MaxDP=2.24D-06 DE=-3.17D-10 OVMax= 9.14D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84121111415 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84121111415 IErMin= 8 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 2.91D-11 BMatP= 9.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-03-0.392D-02-0.400D-02-0.107D-01-0.112D-01 0.538D-01 Coeff-Com: 0.393D+00 0.583D+00 Coeff: 0.352D-03-0.392D-02-0.400D-02-0.107D-01-0.112D-01 0.538D-01 Coeff: 0.393D+00 0.583D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=1.44D-06 DE=-4.37D-11 OVMax= 5.51D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84121111418 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 7.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84121111418 IErMin= 9 ErrMin= 7.45D-08 ErrMax= 7.45D-08 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 2.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-04 0.108D-02-0.755D-03-0.830D-02-0.269D-01-0.527D-01 Coeff-Com: 0.175D-02 0.246D+00 0.840D+00 Coeff: -0.381D-04 0.108D-02-0.755D-03-0.830D-02-0.269D-01-0.527D-01 Coeff: 0.175D-02 0.246D+00 0.840D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.07D-06 DE=-3.77D-11 OVMax= 4.16D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84121111417 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84121111418 IErMin=10 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 8.69D-13 BMatP= 3.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-04 0.122D-02 0.435D-03-0.242D-02-0.133D-01-0.370D-01 Coeff-Com: -0.655D-01 0.499D-01 0.457D+00 0.610D+00 Coeff: -0.774D-04 0.122D-02 0.435D-03-0.242D-02-0.133D-01-0.370D-01 Coeff: -0.655D-01 0.499D-01 0.457D+00 0.610D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=4.42D-07 DE= 8.64D-12 OVMax= 1.38D-06 SCF Done: E(UB+HF-LYP) = -1268.84121111 A.U. after 10 cycles Convg = 0.8585D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246168641409D+02 PE=-6.288565676372D+03 EE= 2.635345960627D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 21:33:01 2008, MaxMem= 1009254400 cpu: 675.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18495. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:33:20 2008, MaxMem= 1009254400 cpu: 33.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:33:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:34:44 2008, MaxMem= 1009254400 cpu: 248.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.17208363D+00-4.45426621D-01 1.08263144D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057741 0.000000558 -0.000019916 2 6 0.000080637 0.000003728 0.000090969 3 6 -0.000110451 -0.000032487 -0.000069150 4 6 0.000021158 -0.000032635 0.000007639 5 6 -0.000036274 -0.000022419 -0.000131559 6 7 0.000086016 -0.000138391 0.000140767 7 1 -0.000021526 -0.000012222 -0.000032876 8 1 0.000045062 0.000051599 0.000034452 9 1 0.000019879 -0.000003846 -0.000000873 10 1 -0.000052064 -0.000003478 -0.000025182 11 1 -0.000034189 0.000012599 0.000001357 12 47 -0.000011562 0.000273983 -0.000185885 13 47 -0.000175316 0.000018566 -0.000059566 14 47 0.000063942 -0.000067934 0.000161845 15 47 0.000216477 -0.000098819 0.000193450 16 47 0.000012027 -0.000003556 -0.000045282 17 47 -0.000217061 0.000088702 -0.000052347 18 47 0.000055504 -0.000033948 -0.000007845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273983 RMS 0.000091677 Leave Link 716 at Tue Jul 15 21:34:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223267 RMS 0.000065614 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 Trust test= 1.48D+00 RLast= 2.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00113 0.00224 0.00257 0.00429 0.00708 Eigenvalues --- 0.01022 0.01767 0.01923 0.01976 0.01995 Eigenvalues --- 0.02019 0.02071 0.02141 0.02337 0.02807 Eigenvalues --- 0.03075 0.04499 0.05247 0.06790 0.07058 Eigenvalues --- 0.07442 0.08241 0.09506 0.09707 0.09844 Eigenvalues --- 0.13177 0.15967 0.15999 0.16004 0.16143 Eigenvalues --- 0.16202 0.20245 0.22002 0.22505 0.22829 Eigenvalues --- 0.24069 0.26998 0.34931 0.34983 0.35184 Eigenvalues --- 0.35432 0.35996 0.41179 0.42434 0.44756 Eigenvalues --- 0.46147 0.51856 0.620671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.02614416D-06. Quartic linear search produced a step of 0.92502. Iteration 1 RMS(Cart)= 0.00378465 RMS(Int)= 0.00026931 Iteration 2 RMS(Cart)= 0.00005114 RMS(Int)= 0.00001428 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65135 -0.00002 -0.00011 -0.00003 -0.00014 2.65121 R2 2.57514 -0.00007 0.00030 -0.00006 0.00024 2.57538 R3 2.05090 -0.00007 0.00012 -0.00010 0.00003 2.05093 R4 2.66246 -0.00018 0.00033 -0.00020 0.00013 2.66259 R5 2.05120 -0.00002 0.00004 -0.00002 0.00002 2.05122 R6 2.65749 0.00000 -0.00010 0.00000 -0.00009 2.65740 R7 2.05338 -0.00003 0.00005 -0.00004 0.00001 2.05339 R8 2.65382 -0.00001 0.00007 0.00001 0.00008 2.65391 R9 2.05149 -0.00005 0.00009 -0.00007 0.00002 2.05151 R10 2.57363 -0.00016 0.00012 -0.00016 -0.00003 2.57360 R11 2.05368 -0.00003 0.00005 -0.00003 0.00002 2.05369 R12 4.26332 -0.00003 0.00091 0.00004 0.00095 4.26427 R13 5.40501 0.00011 -0.00230 0.00136 -0.00094 5.40407 R14 5.10968 -0.00020 -0.00124 -0.00141 -0.00264 5.10704 R15 5.57342 0.00000 0.00659 0.00020 0.00678 5.58020 R16 5.29533 0.00011 -0.00004 0.00124 0.00120 5.29653 R17 5.28821 0.00005 -0.00442 -0.00026 -0.00468 5.28353 R18 5.16573 -0.00006 -0.00150 -0.00098 -0.00249 5.16324 R19 5.49339 -0.00015 0.00133 -0.00211 -0.00077 5.49261 R20 5.28997 0.00007 0.00027 0.00108 0.00135 5.29132 R21 5.03225 -0.00003 0.00172 -0.00009 0.00163 5.03388 A1 2.13142 0.00003 -0.00004 0.00008 0.00005 2.13147 A2 2.11774 -0.00002 0.00013 -0.00004 0.00010 2.11784 A3 2.03402 -0.00001 -0.00010 -0.00005 -0.00014 2.03388 A4 2.07558 -0.00002 0.00008 -0.00006 0.00002 2.07561 A5 2.08937 0.00002 0.00002 0.00008 0.00010 2.08947 A6 2.11824 0.00000 -0.00011 -0.00002 -0.00013 2.11811 A7 2.07492 0.00000 -0.00003 0.00000 -0.00003 2.07489 A8 2.10355 -0.00002 0.00001 -0.00009 -0.00007 2.10348 A9 2.10471 0.00002 0.00002 0.00008 0.00010 2.10482 A10 2.07821 0.00001 -0.00003 0.00005 0.00002 2.07823 A11 2.12667 -0.00001 0.00010 -0.00002 0.00008 2.12674 A12 2.07831 0.00000 -0.00006 -0.00003 -0.00009 2.07822 A13 2.12907 -0.00004 0.00014 -0.00007 0.00007 2.12914 A14 2.10431 0.00003 -0.00004 0.00006 0.00002 2.10433 A15 2.04980 0.00001 -0.00010 0.00001 -0.00009 2.04971 A16 2.07716 0.00002 -0.00012 -0.00001 -0.00012 2.07704 A17 2.10621 0.00006 -0.00071 0.00036 -0.00035 2.10586 A18 2.09982 -0.00008 0.00083 -0.00035 0.00047 2.10029 A19 2.09817 0.00016 0.00306 0.00107 0.00413 2.10231 A20 3.13080 -0.00019 -0.00346 -0.00132 -0.00478 3.12602 A21 2.09847 -0.00022 -0.00181 -0.00136 -0.00318 2.09530 A22 2.08611 0.00006 -0.00122 0.00026 -0.00097 2.08515 A23 2.22234 0.00005 0.00186 0.00050 0.00236 2.22470 A24 2.59416 0.00006 0.00177 0.00139 0.00315 2.59731 A25 1.79517 -0.00001 0.00039 0.00008 0.00051 1.79568 A26 2.61260 0.00002 0.00151 0.00015 0.00160 2.61420 A27 2.60535 -0.00007 -0.00320 -0.00155 -0.00477 2.60058 A28 2.43389 0.00016 0.00182 0.00095 0.00272 2.43662 A29 2.85013 -0.00015 -0.00163 -0.00084 -0.00251 2.84762 D1 0.00116 0.00001 -0.00049 0.00024 -0.00025 0.00091 D2 3.14151 0.00001 -0.00024 -0.00001 -0.00025 3.14126 D3 -3.13765 0.00001 -0.00059 0.00043 -0.00017 -3.13782 D4 0.00270 0.00001 -0.00035 0.00018 -0.00017 0.00254 D5 -0.00111 -0.00002 0.00036 -0.00025 0.00011 -0.00100 D6 3.13874 -0.00003 0.00110 -0.00134 -0.00024 3.13850 D7 3.13783 -0.00002 0.00046 -0.00042 0.00003 3.13786 D8 -0.00551 -0.00003 0.00120 -0.00152 -0.00032 -0.00583 D9 0.00012 0.00000 0.00035 -0.00044 -0.00009 0.00004 D10 3.14113 -0.00001 0.00036 0.00008 0.00044 3.14156 D11 -3.14021 0.00000 0.00011 -0.00019 -0.00008 -3.14029 D12 0.00079 0.00000 0.00011 0.00033 0.00044 0.00123 D13 -0.00138 0.00000 -0.00011 0.00065 0.00054 -0.00085 D14 3.14154 -0.00001 -0.00005 0.00029 0.00024 -3.14140 D15 3.14080 0.00000 -0.00011 0.00013 0.00002 3.14082 D16 0.00054 -0.00001 -0.00006 -0.00023 -0.00028 0.00026 D17 0.00148 0.00000 -0.00003 -0.00067 -0.00070 0.00078 D18 -3.14153 0.00000 -0.00065 0.00006 -0.00059 3.14106 D19 -3.14141 0.00000 -0.00008 -0.00033 -0.00041 3.14137 D20 -0.00123 0.00000 -0.00071 0.00040 -0.00030 -0.00153 D21 -0.00023 0.00001 -0.00009 0.00047 0.00037 0.00014 D22 -3.14009 0.00003 -0.00083 0.00155 0.00072 -3.13936 D23 -3.14045 0.00001 0.00051 -0.00024 0.00027 -3.14018 D24 0.00288 0.00003 -0.00023 0.00085 0.00062 0.00350 D25 0.43313 0.00000 -0.00031 0.00110 0.00077 0.43390 D26 -2.76680 0.00001 0.00294 0.00178 0.00472 -2.76208 D27 -2.67690 0.00003 -0.00140 0.00254 0.00116 -2.67574 D28 -2.71023 -0.00002 0.00044 -0.00001 0.00041 -2.70982 D29 0.37303 0.00000 0.00369 0.00067 0.00436 0.37739 D30 0.46292 0.00002 -0.00065 0.00144 0.00080 0.46373 D31 0.46330 -0.00003 -0.00541 -0.00204 -0.00747 0.45584 D32 -0.42809 -0.00003 -0.00446 -0.00203 -0.00655 -0.43464 D33 -2.64695 -0.00001 -0.00658 -0.00061 -0.00717 -2.65412 D34 2.74484 0.00000 -0.00562 -0.00061 -0.00625 2.73859 D35 2.62745 0.00004 0.00701 0.00155 0.00857 2.63602 D36 -0.95385 -0.00005 -0.00565 -0.00455 -0.01017 -0.96402 D37 -0.46302 0.00000 0.00888 0.00095 0.00986 -0.45317 D38 0.27889 -0.00003 0.01320 0.00274 0.01591 0.29480 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.013773 0.001800 NO RMS Displacement 0.003793 0.001200 NO Predicted change in Energy=-2.656892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:35:06 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956085 0.229118 -0.293103 2 6 0 0.767096 0.417745 1.084212 3 6 0 1.858478 0.836700 1.870719 4 6 0 3.101114 1.051877 1.248579 5 6 0 3.216914 0.842098 -0.135214 6 7 0 2.161301 0.437034 -0.894390 7 1 0 1.741211 0.990802 2.939932 8 1 0 0.141969 -0.089472 -0.936226 9 1 0 -0.210108 0.240991 1.522444 10 1 0 3.973673 1.374683 1.808036 11 1 0 4.165538 1.001547 -0.640934 12 47 0 2.411207 0.112715 -3.113487 13 47 0 0.161973 0.306068 -4.868913 14 47 0 2.751966 -0.280269 -5.765491 15 47 0 5.057530 -0.595758 -4.215643 16 47 0 7.517228 -1.726348 -3.845581 17 47 0 6.893300 0.476524 -2.233653 18 47 0 6.992255 2.394468 -0.387685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402959 0.000000 3 C 2.421899 1.408982 0.000000 4 C 2.766742 2.424207 1.406237 0.000000 5 C 2.347769 2.769239 2.422632 1.404387 0.000000 6 N 1.362835 2.420547 2.810207 2.419421 1.361890 7 H 3.413078 2.172784 1.086608 2.171115 3.414138 8 H 1.085307 2.174908 3.418060 3.851310 3.311303 9 H 2.157859 1.085457 2.180645 3.420048 3.854042 10 H 3.851355 3.423709 2.183439 1.085613 2.152336 11 H 3.319371 3.855693 3.414396 2.169284 1.086768 12 Ag 3.175767 4.518499 5.066752 4.515044 3.170374 13 Ag 4.644844 5.984843 6.970103 6.827774 5.659319 14 Ag 5.782015 7.165568 7.769018 7.147986 5.759852 15 Ag 5.734858 6.893728 7.023509 6.033241 4.701617 16 Ag 7.713141 8.629269 8.441963 7.291849 6.233493 17 Ag 6.251197 6.967214 6.505769 5.180507 4.248871 18 Ag 6.413504 6.695261 5.820884 4.429547 4.089840 6 7 8 9 10 6 N 0.000000 7 H 3.896814 0.000000 8 H 2.087261 4.330031 0.000000 9 H 3.391622 2.525695 2.505637 0.000000 10 H 3.386293 2.532280 4.935248 4.344058 0.000000 11 H 2.097590 4.324359 4.179310 4.940135 2.484652 12 Ag 2.256553 6.153358 3.151315 5.327251 5.315567 13 Ag 4.450989 7.996306 3.952579 6.402509 7.762257 14 Ag 4.958935 8.855599 5.492749 7.884135 7.847913 15 Ag 4.526094 8.044713 5.930737 7.834143 6.429782 16 Ag 6.486579 9.316033 8.095564 9.612379 7.357755 17 Ag 4.918028 7.319460 6.898126 8.038790 5.066178 18 Ag 5.237024 6.373129 7.307343 7.756293 3.869495 11 12 13 14 15 11 H 0.000000 12 Ag 3.159307 0.000000 13 Ag 5.864131 2.859713 0.000000 14 Ag 5.468302 2.702531 2.802803 0.000000 15 Ag 4.015667 2.952915 5.020610 2.795923 0.000000 16 Ag 5.380055 5.476273 7.699201 5.337127 2.732269 17 Ag 3.202044 4.582098 7.230796 5.495204 2.906566 18 Ag 3.161438 5.798482 8.431819 7.352215 5.228563 16 17 18 16 Ag 0.000000 17 Ag 2.800044 0.000000 18 Ag 5.404976 2.663812 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1363125 0.0756571 0.0535985 Leave Link 202 at Tue Jul 15 21:35:17 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1759.6114743460 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:35:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18492. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 21:35:44 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 21:35:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 21:36:06 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84120395415 DIIS: error= 1.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84120395415 IErMin= 1 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.44D-05 MaxDP=7.28D-04 OVMax= 7.72D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84121473272 Delta-E= -0.000010778571 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84121473272 IErMin= 2 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 2.93D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-01 0.106D+01 Coeff: -0.561D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.73D-06 MaxDP=1.60D-04 DE=-1.08D-05 OVMax= 5.31D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84121480017 Delta-E= -0.000000067442 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84121480017 IErMin= 2 ErrMin= 1.65D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 3.95D-07 BMatP= 2.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.604D+00 0.440D+00 Coeff: -0.439D-01 0.604D+00 0.440D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=9.99D-05 DE=-6.74D-08 OVMax= 3.25D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84121493974 Delta-E= -0.000000139574 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84121493974 IErMin= 4 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 2.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.174D+00 0.219D+00 0.622D+00 Coeff: -0.152D-01 0.174D+00 0.219D+00 0.622D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=2.28D-05 DE=-1.40D-07 OVMax= 4.67D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84121494639 Delta-E= -0.000000006649 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84121494639 IErMin= 5 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.102D-01 0.664D-01 0.334D+00 0.591D+00 Coeff: -0.205D-02 0.102D-01 0.664D-01 0.334D+00 0.591D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=1.10D-05 DE=-6.65D-09 OVMax= 2.50D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84121494760 Delta-E= -0.000000001211 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84121494760 IErMin= 6 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-03-0.168D-01 0.129D-01 0.119D+00 0.358D+00 0.527D+00 Coeff: 0.696D-03-0.168D-01 0.129D-01 0.119D+00 0.358D+00 0.527D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=4.52D-06 DE=-1.21D-09 OVMax= 1.04D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84121494785 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 4.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84121494785 IErMin= 7 ErrMin= 4.95D-07 ErrMax= 4.95D-07 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 7.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-03-0.108D-01-0.182D-02 0.216D-01 0.113D+00 0.273D+00 Coeff-Com: 0.604D+00 Coeff: 0.663D-03-0.108D-01-0.182D-02 0.216D-01 0.113D+00 0.273D+00 Coeff: 0.604D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.00D-08 MaxDP=1.70D-06 DE=-2.46D-10 OVMax= 6.34D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84121494787 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84121494787 IErMin= 8 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 2.24D-11 BMatP= 6.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.325D-02-0.398D-02-0.105D-01-0.587D-02 0.563D-01 Coeff-Com: 0.391D+00 0.576D+00 Coeff: 0.268D-03-0.325D-02-0.398D-02-0.105D-01-0.587D-02 0.563D-01 Coeff: 0.391D+00 0.576D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.16D-06 DE=-2.36D-11 OVMax= 4.82D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84121494790 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 6.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84121494790 IErMin= 9 ErrMin= 6.99D-08 ErrMax= 6.99D-08 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 2.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-04 0.106D-02-0.976D-03-0.801D-02-0.274D-01-0.430D-01 Coeff-Com: 0.141D-01 0.260D+00 0.804D+00 Coeff: -0.329D-04 0.106D-02-0.976D-03-0.801D-02-0.274D-01-0.430D-01 Coeff: 0.141D-01 0.260D+00 0.804D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=7.56D-07 DE=-3.00D-11 OVMax= 3.29D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84121494791 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84121494791 IErMin=10 ErrMin= 4.45D-08 ErrMax= 4.45D-08 EMaxC= 1.00D-01 BMatC= 8.44D-13 BMatP= 2.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-04 0.117D-02 0.231D-03-0.261D-02-0.147D-01-0.353D-01 Coeff-Com: -0.578D-01 0.494D-01 0.485D+00 0.574D+00 Coeff: -0.656D-04 0.117D-02 0.231D-03-0.261D-02-0.147D-01-0.353D-01 Coeff: -0.578D-01 0.494D-01 0.485D+00 0.574D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.58D-09 MaxDP=3.29D-07 DE=-7.73D-12 OVMax= 1.25D-06 SCF Done: E(UB+HF-LYP) = -1268.84121495 A.U. after 10 cycles Convg = 0.7581D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246165522916D+02 PE=-6.288265350921D+03 EE= 2.635196109335D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 21:39:07 2008, MaxMem= 1009254400 cpu: 675.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18492. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:39:26 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:39:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:40:50 2008, MaxMem= 1009254400 cpu: 251.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.17081569D+00-4.48041250D-01 1.08541662D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116031 0.000011414 -0.000118148 2 6 0.000096912 0.000031625 0.000159202 3 6 -0.000144862 -0.000104166 -0.000079101 4 6 0.000043187 0.000014205 -0.000021502 5 6 -0.000008054 -0.000058047 -0.000151249 6 7 -0.000009258 -0.000146599 0.000146277 7 1 -0.000017689 0.000003305 -0.000039136 8 1 0.000045282 0.000053197 0.000051445 9 1 0.000022695 -0.000008811 -0.000012230 10 1 -0.000063321 0.000002825 -0.000025712 11 1 -0.000036612 0.000016304 0.000014006 12 47 0.000041439 0.000287299 -0.000040583 13 47 -0.000146718 0.000017381 -0.000043822 14 47 -0.000049370 -0.000077799 -0.000018424 15 47 0.000185794 -0.000045426 0.000251267 16 47 0.000077755 -0.000012942 -0.000015251 17 47 -0.000193531 0.000112091 0.000016994 18 47 0.000040319 -0.000095855 -0.000074034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287299 RMS 0.000094384 Leave Link 716 at Tue Jul 15 21:41:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231456 RMS 0.000068960 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 Trust test= 1.44D+00 RLast= 3.10D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00223 0.00270 0.00353 0.00681 Eigenvalues --- 0.01002 0.01736 0.01916 0.01963 0.01992 Eigenvalues --- 0.02014 0.02054 0.02130 0.02197 0.02738 Eigenvalues --- 0.02986 0.04099 0.05080 0.06776 0.07303 Eigenvalues --- 0.07613 0.08272 0.09504 0.09741 0.10091 Eigenvalues --- 0.13132 0.15954 0.16001 0.16014 0.16125 Eigenvalues --- 0.16228 0.19862 0.22003 0.22662 0.22782 Eigenvalues --- 0.23726 0.27732 0.34931 0.34983 0.35184 Eigenvalues --- 0.35435 0.35955 0.41167 0.42433 0.44943 Eigenvalues --- 0.46145 0.52428 0.608691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.92523079D-06. Quartic linear search produced a step of 0.80388. Iteration 1 RMS(Cart)= 0.00462310 RMS(Int)= 0.00014215 Iteration 2 RMS(Cart)= 0.00004476 RMS(Int)= 0.00001429 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65121 0.00001 -0.00012 0.00002 -0.00010 2.65111 R2 2.57538 -0.00015 0.00020 -0.00013 0.00007 2.57545 R3 2.05093 -0.00008 0.00002 -0.00007 -0.00005 2.05089 R4 2.66259 -0.00021 0.00011 -0.00013 -0.00003 2.66256 R5 2.05122 -0.00003 0.00001 -0.00003 -0.00002 2.05120 R6 2.65740 0.00002 -0.00007 0.00002 -0.00005 2.65735 R7 2.05339 -0.00004 0.00001 -0.00004 -0.00003 2.05336 R8 2.65391 -0.00003 0.00007 -0.00003 0.00003 2.65394 R9 2.05151 -0.00006 0.00002 -0.00006 -0.00004 2.05147 R10 2.57360 -0.00016 -0.00003 -0.00005 -0.00008 2.57352 R11 2.05369 -0.00003 0.00001 -0.00005 -0.00004 2.05366 R12 4.26427 -0.00010 0.00076 -0.00034 0.00042 4.26469 R13 5.40407 0.00010 -0.00075 0.00169 0.00094 5.40501 R14 5.10704 -0.00009 -0.00212 -0.00092 -0.00303 5.10401 R15 5.58020 -0.00006 0.00545 -0.00072 0.00473 5.58493 R16 5.29653 0.00009 0.00096 0.00099 0.00196 5.29849 R17 5.28353 0.00018 -0.00376 0.00105 -0.00272 5.28081 R18 5.16324 0.00003 -0.00200 -0.00031 -0.00231 5.16093 R19 5.49261 -0.00014 -0.00062 -0.00220 -0.00281 5.48981 R20 5.29132 0.00005 0.00108 0.00082 0.00189 5.29320 R21 5.03388 -0.00012 0.00131 -0.00068 0.00063 5.03451 A1 2.13147 0.00002 0.00004 -0.00003 0.00001 2.13148 A2 2.11784 -0.00002 0.00008 -0.00004 0.00004 2.11787 A3 2.03388 0.00001 -0.00011 0.00007 -0.00005 2.03383 A4 2.07561 -0.00003 0.00002 -0.00002 0.00000 2.07560 A5 2.08947 0.00001 0.00008 -0.00001 0.00007 2.08954 A6 2.11811 0.00001 -0.00010 0.00004 -0.00006 2.11804 A7 2.07489 0.00001 -0.00002 0.00004 0.00002 2.07491 A8 2.10348 -0.00002 -0.00006 -0.00003 -0.00009 2.10339 A9 2.10482 0.00001 0.00008 -0.00001 0.00007 2.10489 A10 2.07823 0.00000 0.00001 -0.00002 -0.00001 2.07822 A11 2.12674 -0.00001 0.00006 -0.00001 0.00005 2.12679 A12 2.07822 0.00001 -0.00007 0.00003 -0.00004 2.07817 A13 2.12914 -0.00005 0.00006 -0.00007 -0.00001 2.12913 A14 2.10433 0.00002 0.00002 -0.00005 -0.00003 2.10430 A15 2.04971 0.00002 -0.00007 0.00011 0.00004 2.04976 A16 2.07704 0.00005 -0.00010 0.00009 -0.00001 2.07703 A17 2.10586 0.00009 -0.00028 0.00045 0.00017 2.10602 A18 2.10029 -0.00013 0.00038 -0.00054 -0.00016 2.10013 A19 2.10231 0.00016 0.00332 0.00075 0.00407 2.10638 A20 3.12602 -0.00018 -0.00385 -0.00086 -0.00471 3.12131 A21 2.09530 -0.00023 -0.00256 -0.00125 -0.00381 2.09149 A22 2.08515 0.00007 -0.00078 0.00046 -0.00032 2.08483 A23 2.22470 -0.00001 0.00190 0.00012 0.00202 2.22672 A24 2.59731 0.00005 0.00253 0.00167 0.00419 2.60150 A25 1.79568 -0.00003 0.00041 0.00001 0.00045 1.79612 A26 2.61420 0.00002 0.00129 -0.00008 0.00112 2.61532 A27 2.60058 -0.00005 -0.00383 -0.00123 -0.00509 2.59549 A28 2.43662 0.00012 0.00219 0.00102 0.00319 2.43980 A29 2.84762 -0.00013 -0.00202 -0.00087 -0.00291 2.84471 D1 0.00091 0.00002 -0.00020 -0.00009 -0.00029 0.00062 D2 3.14126 0.00001 -0.00020 0.00019 -0.00002 3.14125 D3 -3.13782 0.00001 -0.00013 0.00002 -0.00011 -3.13793 D4 0.00254 0.00001 -0.00014 0.00029 0.00016 0.00269 D5 -0.00100 -0.00002 0.00009 0.00000 0.00009 -0.00091 D6 3.13850 -0.00003 -0.00019 -0.00148 -0.00168 3.13682 D7 3.13786 -0.00002 0.00003 -0.00010 -0.00007 3.13778 D8 -0.00583 -0.00003 -0.00026 -0.00159 -0.00184 -0.00768 D9 0.00004 0.00000 -0.00007 0.00035 0.00028 0.00032 D10 3.14156 -0.00002 0.00035 0.00006 0.00041 -3.14121 D11 -3.14029 0.00001 -0.00007 0.00007 0.00001 -3.14029 D12 0.00123 -0.00001 0.00035 -0.00021 0.00014 0.00137 D13 -0.00085 -0.00002 0.00043 -0.00053 -0.00010 -0.00094 D14 -3.14140 -0.00002 0.00019 -0.00028 -0.00009 -3.14150 D15 3.14082 0.00000 0.00001 -0.00024 -0.00023 3.14059 D16 0.00026 0.00000 -0.00023 0.00000 -0.00023 0.00003 D17 0.00078 0.00002 -0.00056 0.00046 -0.00010 0.00068 D18 3.14106 0.00000 -0.00048 0.00032 -0.00016 3.14090 D19 3.14137 0.00002 -0.00033 0.00022 -0.00011 3.14126 D20 -0.00153 0.00000 -0.00024 0.00008 -0.00016 -0.00170 D21 0.00014 0.00000 0.00030 -0.00019 0.00011 0.00025 D22 -3.13936 0.00002 0.00058 0.00129 0.00187 -3.13749 D23 -3.14018 0.00002 0.00022 -0.00005 0.00016 -3.14002 D24 0.00350 0.00003 0.00050 0.00143 0.00193 0.00543 D25 0.43390 0.00000 0.00062 0.00341 0.00402 0.43792 D26 -2.76208 0.00001 0.00379 0.00212 0.00591 -2.75617 D27 -2.67574 0.00004 0.00093 0.00478 0.00573 -2.67001 D28 -2.70982 -0.00001 0.00033 0.00191 0.00222 -2.70759 D29 0.37739 0.00000 0.00351 0.00061 0.00412 0.38150 D30 0.46373 0.00003 0.00065 0.00327 0.00394 0.46766 D31 0.45584 -0.00005 -0.00600 -0.00225 -0.00827 0.44756 D32 -0.43464 -0.00001 -0.00526 -0.00155 -0.00686 -0.44150 D33 -2.65412 -0.00001 -0.00577 -0.00090 -0.00666 -2.66078 D34 2.73859 0.00003 -0.00503 -0.00020 -0.00525 2.73333 D35 2.63602 0.00003 0.00689 0.00228 0.00915 2.64517 D36 -0.96402 -0.00002 -0.00817 -0.00373 -0.01188 -0.97590 D37 -0.45317 0.00001 0.00792 -0.00183 0.00613 -0.44704 D38 0.29480 -0.00004 0.01279 -0.00051 0.01224 0.30704 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.016838 0.001800 NO RMS Displacement 0.004629 0.001200 NO Predicted change in Energy=-2.424620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:41:12 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955071 0.229169 -0.292064 2 6 0 0.768355 0.415738 1.085790 3 6 0 1.860815 0.834316 1.870975 4 6 0 3.102122 1.051524 1.246954 5 6 0 3.215618 0.843965 -0.137383 6 7 0 2.159047 0.439046 -0.895229 7 1 0 1.745310 0.986450 2.940646 8 1 0 0.140123 -0.089158 -0.934218 9 1 0 -0.207872 0.237495 1.525573 10 1 0 3.975414 1.374219 1.805289 11 1 0 4.163155 1.005162 -0.644546 12 47 0 2.406504 0.114934 -3.114859 13 47 0 0.162824 0.311556 -4.877823 14 47 0 2.756579 -0.279117 -5.763854 15 47 0 5.056053 -0.603620 -4.209419 16 47 0 7.516551 -1.729341 -3.838855 17 47 0 6.889924 0.478686 -2.233305 18 47 0 6.993133 2.399499 -0.390072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402909 0.000000 3 C 2.421840 1.408969 0.000000 4 C 2.766708 2.424184 1.406209 0.000000 5 C 2.347759 2.769229 2.422620 1.404405 0.000000 6 N 1.362870 2.420538 2.810171 2.419394 1.361848 7 H 3.412970 2.172705 1.086592 2.171121 3.414143 8 H 1.085282 2.174863 3.417996 3.851248 3.311244 9 H 2.157849 1.085448 2.180588 3.419990 3.854026 10 H 3.851298 3.423682 2.183424 1.085591 2.152309 11 H 3.319369 3.855665 3.414353 2.169266 1.086750 12 Ag 3.176142 4.518790 5.066934 4.515141 3.170412 13 Ag 4.654421 5.995182 6.978734 6.833735 5.663460 14 Ag 5.783103 7.166135 7.767415 7.144329 5.755797 15 Ag 5.732125 6.889317 7.017720 6.027383 4.697251 16 Ag 7.711582 8.625059 8.435748 7.286003 6.230635 17 Ag 6.249252 6.963761 6.501040 5.175692 4.245802 18 Ag 6.417018 6.697861 5.822612 4.431349 4.093062 6 7 8 9 10 6 N 0.000000 7 H 3.896763 0.000000 8 H 2.087242 4.329912 0.000000 9 H 3.391639 2.525527 2.505669 0.000000 10 H 3.386227 2.532343 4.935163 4.343992 0.000000 11 H 2.097564 4.324341 4.179263 4.940102 2.484581 12 Ag 2.256776 6.153524 3.151718 5.327625 5.315555 13 Ag 4.456705 8.005511 3.963976 6.414545 7.767180 14 Ag 4.957451 8.853962 5.496118 7.886102 7.842895 15 Ag 4.523676 8.038206 5.929417 7.829847 6.423109 16 Ag 6.486114 9.308295 8.095604 9.607926 7.350380 17 Ag 4.916626 7.314003 6.897093 8.035300 5.060295 18 Ag 5.240891 6.374169 7.311174 7.758764 3.870069 11 12 13 14 15 11 H 0.000000 12 Ag 3.159236 0.000000 13 Ag 5.865524 2.860211 0.000000 14 Ag 5.462155 2.700927 2.803839 0.000000 15 Ag 4.011703 2.955418 5.022749 2.794486 0.000000 16 Ag 5.378325 5.480703 7.702079 5.335364 2.731047 17 Ag 3.199469 4.583722 7.230165 5.488496 2.905081 18 Ag 3.165076 5.803522 8.435197 7.348531 5.230527 16 17 18 16 Ag 0.000000 17 Ag 2.801042 0.000000 18 Ag 5.405126 2.664148 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1363100 0.0756017 0.0536147 Leave Link 202 at Tue Jul 15 21:41:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1759.5658354718 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:41:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18495. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 21:41:50 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 21:42:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 21:42:12 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84120237085 DIIS: error= 1.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84120237085 IErMin= 1 ErrMin= 1.78D-04 ErrMax= 1.78D-04 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 2.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.57D-05 MaxDP=7.73D-04 OVMax= 9.34D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84121821160 Delta-E= -0.000015840754 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84121821160 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 2.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-01 0.107D+01 Coeff: -0.701D-01 0.107D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.37D-06 MaxDP=1.31D-04 DE=-1.58D-05 OVMax= 4.83D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84121834738 Delta-E= -0.000000135779 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84121834738 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 3.43D-07 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.601D+00 0.445D+00 Coeff: -0.462D-01 0.601D+00 0.445D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=8.83D-05 DE=-1.36D-07 OVMax= 2.89D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84121846447 Delta-E= -0.000000117087 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84121846447 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 4.36D-08 BMatP= 3.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-01 0.160D+00 0.264D+00 0.590D+00 Coeff: -0.144D-01 0.160D+00 0.264D+00 0.590D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.60D-07 MaxDP=3.63D-05 DE=-1.17D-07 OVMax= 3.61D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84121847528 Delta-E= -0.000000010808 Rises=F Damp=F DIIS: error= 5.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84121847528 IErMin= 5 ErrMin= 5.61D-06 ErrMax= 5.61D-06 EMaxC= 1.00D-01 BMatC= 9.45D-09 BMatP= 4.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.129D-01 0.110D+00 0.375D+00 0.505D+00 Coeff: -0.232D-02 0.129D-01 0.110D+00 0.375D+00 0.505D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.07D-07 MaxDP=1.68D-05 DE=-1.08D-08 OVMax= 3.35D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84121847786 Delta-E= -0.000000002583 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84121847786 IErMin= 6 ErrMin= 1.44D-06 ErrMax= 1.44D-06 EMaxC= 1.00D-01 BMatC= 8.22D-10 BMatP= 9.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.573D-03-0.144D-01 0.299D-01 0.136D+00 0.283D+00 0.565D+00 Coeff: 0.573D-03-0.144D-01 0.299D-01 0.136D+00 0.283D+00 0.565D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=4.32D-06 DE=-2.58D-09 OVMax= 8.85D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84121847811 Delta-E= -0.000000000249 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84121847811 IErMin= 7 ErrMin= 3.39D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 8.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-03-0.890D-02-0.734D-03 0.191D-01 0.744D-01 0.270D+00 Coeff-Com: 0.646D+00 Coeff: 0.568D-03-0.890D-02-0.734D-03 0.191D-01 0.744D-01 0.270D+00 Coeff: 0.646D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.83D-08 MaxDP=1.59D-06 DE=-2.49D-10 OVMax= 5.35D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84121847813 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84121847813 IErMin= 8 ErrMin= 2.35D-07 ErrMax= 2.35D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 7.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.335D-02-0.453D-02-0.516D-02 0.749D-02 0.801D-01 Coeff-Com: 0.375D+00 0.550D+00 Coeff: 0.260D-03-0.335D-02-0.453D-02-0.516D-02 0.749D-02 0.801D-01 Coeff: 0.375D+00 0.550D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=8.51D-07 DE=-2.05D-11 OVMax= 2.74D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84121847815 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 5.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84121847815 IErMin= 9 ErrMin= 5.20D-08 ErrMax= 5.20D-08 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-04 0.822D-03-0.142D-02-0.540D-02-0.134D-01-0.330D-01 Coeff-Com: -0.123D-01 0.199D+00 0.866D+00 Coeff: -0.345D-04 0.822D-03-0.142D-02-0.540D-02-0.134D-01-0.330D-01 Coeff: -0.123D-01 0.199D+00 0.866D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=7.46D-07 DE=-1.91D-11 OVMax= 3.03D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84121847815 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84121847815 IErMin=10 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 6.58D-13 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-04 0.109D-02 0.745D-04-0.195D-02-0.855D-02-0.338D-01 Coeff-Com: -0.794D-01 0.523D-02 0.509D+00 0.608D+00 Coeff: -0.678D-04 0.109D-02 0.745D-04-0.195D-02-0.855D-02-0.338D-01 Coeff: -0.794D-01 0.523D-02 0.509D+00 0.608D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.20D-09 MaxDP=3.21D-07 DE= 2.73D-12 OVMax= 1.45D-06 SCF Done: E(UB+HF-LYP) = -1268.84121848 A.U. after 10 cycles Convg = 0.8201D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246168454786D+02 PE=-6.288174900109D+03 EE= 2.635151000680D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 21:45:12 2008, MaxMem= 1009254400 cpu: 675.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18495. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:45:31 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:45:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:46:55 2008, MaxMem= 1009254400 cpu: 249.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.16902742D+00-4.50266070D-01 1.08731111D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138791 0.000040531 -0.000165319 2 6 0.000092568 0.000010251 0.000181399 3 6 -0.000146623 -0.000107613 -0.000069702 4 6 0.000050780 0.000019763 -0.000038598 5 6 -0.000000307 -0.000030394 -0.000125117 6 7 -0.000051491 -0.000188121 0.000107206 7 1 -0.000012151 0.000017244 -0.000029922 8 1 0.000028939 0.000042005 0.000047883 9 1 0.000014449 -0.000009006 -0.000015641 10 1 -0.000051705 0.000004469 -0.000015936 11 1 -0.000024016 0.000009599 0.000013652 12 47 0.000042409 0.000303078 0.000073171 13 47 -0.000066134 0.000010622 -0.000017397 14 47 -0.000147952 -0.000091788 -0.000174098 15 47 0.000118254 -0.000002289 0.000250481 16 47 0.000132469 -0.000016380 0.000023584 17 47 -0.000137029 0.000116858 0.000056443 18 47 0.000018749 -0.000128828 -0.000102089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303078 RMS 0.000099201 Leave Link 716 at Tue Jul 15 21:47:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257002 RMS 0.000068486 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 Trust test= 1.46D+00 RLast= 3.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00225 0.00276 0.00301 0.00619 Eigenvalues --- 0.00976 0.01750 0.01849 0.01932 0.01985 Eigenvalues --- 0.02001 0.02028 0.02095 0.02164 0.02611 Eigenvalues --- 0.03036 0.04096 0.05158 0.06768 0.07339 Eigenvalues --- 0.07756 0.08602 0.09509 0.09777 0.10365 Eigenvalues --- 0.13079 0.15937 0.16001 0.16025 0.16096 Eigenvalues --- 0.16251 0.19380 0.22005 0.22549 0.22851 Eigenvalues --- 0.23397 0.26840 0.34931 0.34982 0.35184 Eigenvalues --- 0.35448 0.35904 0.41177 0.42461 0.44881 Eigenvalues --- 0.46129 0.52362 0.583481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.55637455D-06. Quartic linear search produced a step of 0.85233. Iteration 1 RMS(Cart)= 0.00618809 RMS(Int)= 0.00008571 Iteration 2 RMS(Cart)= 0.00003920 RMS(Int)= 0.00001539 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65111 0.00005 -0.00008 0.00006 -0.00002 2.65110 R2 2.57545 -0.00016 0.00006 -0.00019 -0.00013 2.57532 R3 2.05089 -0.00006 -0.00004 -0.00010 -0.00014 2.05075 R4 2.66256 -0.00019 -0.00002 -0.00024 -0.00026 2.66230 R5 2.05120 -0.00002 -0.00001 -0.00003 -0.00004 2.05116 R6 2.65735 0.00003 -0.00004 0.00005 0.00001 2.65736 R7 2.05336 -0.00002 -0.00002 -0.00004 -0.00006 2.05330 R8 2.65394 -0.00003 0.00003 -0.00005 -0.00002 2.65392 R9 2.05147 -0.00005 -0.00003 -0.00007 -0.00010 2.05137 R10 2.57352 -0.00012 -0.00007 -0.00011 -0.00018 2.57334 R11 2.05366 -0.00002 -0.00003 -0.00005 -0.00008 2.05358 R12 4.26469 -0.00013 0.00036 -0.00066 -0.00030 4.26439 R13 5.40501 0.00005 0.00080 0.00114 0.00194 5.40695 R14 5.10401 0.00003 -0.00258 0.00034 -0.00225 5.10177 R15 5.58493 -0.00010 0.00403 -0.00118 0.00285 5.58778 R16 5.29849 0.00005 0.00167 0.00023 0.00190 5.30039 R17 5.28081 0.00026 -0.00231 0.00210 -0.00022 5.28060 R18 5.16093 0.00010 -0.00197 0.00054 -0.00143 5.15950 R19 5.48981 -0.00011 -0.00239 -0.00122 -0.00361 5.48620 R20 5.29320 0.00002 0.00161 0.00023 0.00183 5.29503 R21 5.03451 -0.00017 0.00054 -0.00116 -0.00062 5.03389 A1 2.13148 0.00001 0.00001 0.00004 0.00004 2.13152 A2 2.11787 -0.00003 0.00003 -0.00011 -0.00008 2.11779 A3 2.03383 0.00002 -0.00004 0.00008 0.00004 2.03387 A4 2.07560 -0.00003 0.00000 -0.00006 -0.00006 2.07554 A5 2.08954 0.00001 0.00006 0.00000 0.00006 2.08960 A6 2.11804 0.00002 -0.00005 0.00006 0.00001 2.11805 A7 2.07491 0.00000 0.00002 0.00002 0.00003 2.07494 A8 2.10339 -0.00001 -0.00008 -0.00002 -0.00010 2.10330 A9 2.10489 0.00000 0.00006 0.00000 0.00006 2.10495 A10 2.07822 0.00000 0.00000 0.00002 0.00002 2.07824 A11 2.12679 -0.00001 0.00004 -0.00004 0.00000 2.12679 A12 2.07817 0.00001 -0.00004 0.00001 -0.00002 2.07815 A13 2.12913 -0.00004 -0.00001 -0.00008 -0.00009 2.12904 A14 2.10430 0.00002 -0.00003 0.00000 -0.00003 2.10427 A15 2.04976 0.00002 0.00004 0.00008 0.00012 2.04987 A16 2.07703 0.00005 -0.00001 0.00006 0.00005 2.07709 A17 2.10602 0.00009 0.00014 0.00050 0.00064 2.10666 A18 2.10013 -0.00014 -0.00014 -0.00056 -0.00071 2.09942 A19 2.10638 0.00015 0.00347 0.00059 0.00406 2.11044 A20 3.12131 -0.00016 -0.00401 -0.00047 -0.00448 3.11683 A21 2.09149 -0.00022 -0.00324 -0.00103 -0.00427 2.08722 A22 2.08483 0.00007 -0.00027 0.00043 0.00016 2.08499 A23 2.22672 -0.00006 0.00172 -0.00040 0.00132 2.22804 A24 2.60150 0.00001 0.00357 0.00135 0.00491 2.60641 A25 1.79612 -0.00004 0.00038 -0.00023 0.00018 1.79630 A26 2.61532 0.00003 0.00095 -0.00009 0.00075 2.61607 A27 2.59549 -0.00003 -0.00434 -0.00070 -0.00507 2.59042 A28 2.43980 0.00007 0.00272 0.00074 0.00345 2.44326 A29 2.84471 -0.00010 -0.00248 -0.00073 -0.00321 2.84150 D1 0.00062 0.00003 -0.00024 0.00065 0.00041 0.00103 D2 3.14125 0.00001 -0.00001 0.00025 0.00024 3.14149 D3 -3.13793 0.00001 -0.00010 0.00049 0.00039 -3.13754 D4 0.00269 0.00000 0.00013 0.00009 0.00022 0.00292 D5 -0.00091 -0.00003 0.00008 -0.00060 -0.00052 -0.00143 D6 3.13682 -0.00003 -0.00143 -0.00117 -0.00260 3.13422 D7 3.13778 -0.00002 -0.00006 -0.00044 -0.00050 3.13728 D8 -0.00768 -0.00002 -0.00157 -0.00101 -0.00259 -0.01026 D9 0.00032 0.00000 0.00024 -0.00038 -0.00014 0.00018 D10 -3.14121 -0.00003 0.00035 -0.00046 -0.00011 -3.14131 D11 -3.14029 0.00001 0.00001 0.00003 0.00004 -3.14025 D12 0.00137 -0.00001 0.00012 -0.00005 0.00007 0.00144 D13 -0.00094 -0.00002 -0.00008 0.00007 -0.00001 -0.00095 D14 -3.14150 -0.00002 -0.00008 0.00002 -0.00006 -3.14155 D15 3.14059 0.00000 -0.00019 0.00016 -0.00004 3.14055 D16 0.00003 0.00001 -0.00019 0.00011 -0.00009 -0.00005 D17 0.00068 0.00002 -0.00009 -0.00002 -0.00010 0.00058 D18 3.14090 0.00001 -0.00014 0.00041 0.00027 3.14117 D19 3.14126 0.00002 -0.00009 0.00003 -0.00006 3.14120 D20 -0.00170 0.00001 -0.00014 0.00045 0.00031 -0.00139 D21 0.00025 0.00000 0.00009 0.00027 0.00036 0.00061 D22 -3.13749 0.00001 0.00159 0.00084 0.00243 -3.13506 D23 -3.14002 0.00002 0.00014 -0.00014 0.00000 -3.14001 D24 0.00543 0.00002 0.00164 0.00043 0.00207 0.00750 D25 0.43792 0.00000 0.00342 0.00329 0.00671 0.44463 D26 -2.75617 0.00001 0.00504 0.00169 0.00672 -2.74945 D27 -2.67001 0.00003 0.00488 0.00354 0.00843 -2.66158 D28 -2.70759 -0.00001 0.00190 0.00271 0.00460 -2.70299 D29 0.38150 0.00000 0.00351 0.00111 0.00462 0.38612 D30 0.46766 0.00003 0.00336 0.00296 0.00633 0.47399 D31 0.44756 -0.00006 -0.00705 -0.00229 -0.00936 0.43820 D32 -0.44150 0.00002 -0.00585 -0.00073 -0.00660 -0.44811 D33 -2.66078 -0.00003 -0.00568 -0.00204 -0.00774 -2.66852 D34 2.73333 0.00005 -0.00448 -0.00048 -0.00498 2.72836 D35 2.64517 0.00002 0.00780 0.00327 0.01104 2.65621 D36 -0.97590 0.00002 -0.01012 -0.00119 -0.01131 -0.98720 D37 -0.44704 0.00003 0.00522 -0.00171 0.00355 -0.44349 D38 0.30704 -0.00002 0.01043 -0.00117 0.00922 0.31626 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.018806 0.001800 NO RMS Displacement 0.006190 0.001200 NO Predicted change in Energy=-2.234951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:47:17 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954547 0.228001 -0.290944 2 6 0 0.770842 0.411523 1.087715 3 6 0 1.864109 0.831574 1.870741 4 6 0 3.103259 1.053125 1.243955 5 6 0 3.213815 0.848258 -0.141012 6 7 0 2.156440 0.441775 -0.896729 7 1 0 1.750865 0.981503 2.940932 8 1 0 0.138738 -0.090982 -0.931556 9 1 0 -0.203771 0.229997 1.529672 10 1 0 3.977060 1.377182 1.800596 11 1 0 4.159682 1.012591 -0.650190 12 47 0 2.401658 0.118018 -3.116498 13 47 0 0.163697 0.319953 -4.887775 14 47 0 2.760794 -0.277003 -5.762924 15 47 0 5.053670 -0.612402 -4.201277 16 47 0 7.515247 -1.733699 -3.830026 17 47 0 6.884328 0.477896 -2.229387 18 47 0 6.993746 2.403212 -0.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402900 0.000000 3 C 2.421670 1.408831 0.000000 4 C 2.766533 2.424094 1.406213 0.000000 5 C 2.347656 2.769227 2.422629 1.404396 0.000000 6 N 1.362799 2.420499 2.810034 2.419244 1.361755 7 H 3.412757 2.172495 1.086560 2.171136 3.414141 8 H 1.085209 2.174747 3.417731 3.851002 3.311076 9 H 2.157857 1.085426 2.180448 3.419886 3.854001 10 H 3.851070 3.423526 2.183385 1.085537 2.152242 11 H 3.319266 3.855623 3.414310 2.169207 1.086707 12 Ag 3.176473 4.518973 5.066623 4.514446 3.169600 13 Ag 4.665271 6.006953 6.987896 6.839348 5.666929 14 Ag 5.784472 7.166954 7.765682 7.140229 5.751289 15 Ag 5.727110 6.882185 7.009120 6.019023 4.690879 16 Ag 7.708187 8.618187 8.427023 7.278551 6.227170 17 Ag 6.243582 6.955737 6.491435 5.166380 4.239239 18 Ag 6.419784 6.699254 5.822528 4.431024 4.094949 6 7 8 9 10 6 N 0.000000 7 H 3.896594 0.000000 8 H 2.087143 4.329589 0.000000 9 H 3.391588 2.525276 2.505590 0.000000 10 H 3.386031 2.532366 4.934864 4.343822 0.000000 11 H 2.097520 4.324295 4.179118 4.940038 2.484477 12 Ag 2.256618 6.153178 3.152532 5.328011 5.314622 13 Ag 4.462546 8.015323 3.977582 6.428588 7.771343 14 Ag 4.955980 8.852169 5.500172 7.888450 7.837248 15 Ag 4.519432 8.028711 5.926171 7.822665 6.414048 16 Ag 6.484884 9.297650 8.093981 9.600297 7.341679 17 Ag 4.912251 7.303305 6.892820 8.027025 5.049919 18 Ag 5.244218 6.373026 7.314615 7.760075 3.867721 11 12 13 14 15 11 H 0.000000 12 Ag 3.158098 0.000000 13 Ag 5.865558 2.861236 0.000000 14 Ag 5.455271 2.699738 2.804845 0.000000 15 Ag 4.006250 2.956928 5.025177 2.794371 0.000000 16 Ag 5.377107 5.485141 7.705946 5.335061 2.730292 17 Ag 3.194286 4.583755 7.229029 5.482635 2.903173 18 Ag 3.167423 5.808093 8.438264 7.345172 5.231707 16 17 18 16 Ag 0.000000 17 Ag 2.802009 0.000000 18 Ag 5.404454 2.663819 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1363534 0.0755408 0.0536397 Leave Link 202 at Tue Jul 15 21:47:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1759.6482662052 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:47:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18502. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 21:47:55 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 21:48:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 21:48:17 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84118758440 DIIS: error= 2.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84118758440 IErMin= 1 ErrMin= 2.69D-04 ErrMax= 2.69D-04 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.47D-05 MaxDP=9.58D-04 OVMax= 1.67D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84122109448 Delta-E= -0.000033510079 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122109448 IErMin= 2 ErrMin= 3.47D-05 ErrMax= 3.47D-05 EMaxC= 1.00D-01 BMatC= 6.93D-07 BMatP= 4.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-01 0.108D+01 Coeff: -0.806D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.92D-06 MaxDP=1.41D-04 DE=-3.35D-05 OVMax= 4.09D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122141133 Delta-E= -0.000000316843 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122141133 IErMin= 2 ErrMin= 3.47D-05 ErrMax= 4.57D-05 EMaxC= 1.00D-01 BMatC= 6.85D-07 BMatP= 6.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-01 0.621D+00 0.431D+00 Coeff: -0.521D-01 0.621D+00 0.431D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=1.46D-04 DE=-3.17D-07 OVMax= 2.39D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84122160844 Delta-E= -0.000000197110 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122160844 IErMin= 4 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 6.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.128D+00 0.282D+00 0.602D+00 Coeff: -0.127D-01 0.128D+00 0.282D+00 0.602D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=5.52D-05 DE=-1.97D-07 OVMax= 4.82D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84122163694 Delta-E= -0.000000028498 Rises=F Damp=F DIIS: error= 4.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122163694 IErMin= 5 ErrMin= 4.42D-06 ErrMax= 4.42D-06 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.708D-02 0.117D+00 0.331D+00 0.547D+00 Coeff: -0.173D-02 0.708D-02 0.117D+00 0.331D+00 0.547D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=1.40D-05 DE=-2.85D-08 OVMax= 5.23D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84122164039 Delta-E= -0.000000003456 Rises=F Damp=F DIIS: error= 8.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122164039 IErMin= 6 ErrMin= 8.93D-07 ErrMax= 8.93D-07 EMaxC= 1.00D-01 BMatC= 9.38D-10 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-03-0.115D-01 0.295D-01 0.107D+00 0.280D+00 0.595D+00 Coeff: 0.524D-03-0.115D-01 0.295D-01 0.107D+00 0.280D+00 0.595D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=4.99D-06 DE=-3.46D-09 OVMax= 1.02D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84122164070 Delta-E= -0.000000000313 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122164070 IErMin= 7 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 9.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-03-0.747D-02-0.284D-02 0.801D-02 0.718D-01 0.312D+00 Coeff-Com: 0.618D+00 Coeff: 0.542D-03-0.747D-02-0.284D-02 0.801D-02 0.718D-01 0.312D+00 Coeff: 0.618D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=1.81D-06 DE=-3.13D-10 OVMax= 8.13D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122164072 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84122164072 IErMin= 8 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-03-0.304D-02-0.355D-02-0.282D-02 0.174D-01 0.113D+00 Coeff-Com: 0.320D+00 0.558D+00 Coeff: 0.245D-03-0.304D-02-0.355D-02-0.282D-02 0.174D-01 0.113D+00 Coeff: 0.320D+00 0.558D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.03D-06 DE=-1.73D-11 OVMax= 2.36D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84122164074 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84122164074 IErMin= 9 ErrMin= 7.14D-08 ErrMax= 7.14D-08 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 1.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-04 0.938D-03-0.703D-03-0.353D-02-0.141D-01-0.467D-01 Coeff-Com: -0.378D-01 0.268D+00 0.834D+00 Coeff: -0.556D-04 0.938D-03-0.703D-03-0.353D-02-0.141D-01-0.467D-01 Coeff: -0.378D-01 0.268D+00 0.834D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=1.25D-06 DE=-2.00D-11 OVMax= 3.67D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84122164074 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84122164074 IErMin=10 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 5.97D-13 BMatP= 2.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-04 0.943D-03 0.219D-03-0.118D-02-0.925D-02-0.426D-01 Coeff-Com: -0.702D-01 0.388D-01 0.417D+00 0.666D+00 Coeff: -0.656D-04 0.943D-03 0.219D-03-0.118D-02-0.925D-02-0.426D-01 Coeff: -0.702D-01 0.388D-01 0.417D+00 0.666D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.22D-09 MaxDP=5.45D-07 DE= 5.91D-12 OVMax= 1.67D-06 SCF Done: E(UB+HF-LYP) = -1268.84122164 A.U. after 10 cycles Convg = 0.9216D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246179072671D+02 PE=-6.288341418296D+03 EE= 2.635234023183D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 21:51:17 2008, MaxMem= 1009254400 cpu: 675.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18502. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:51:36 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:51:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:53:01 2008, MaxMem= 1009254400 cpu: 249.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.16670317D+00-4.51730809D-01 1.08749895D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110078 0.000019005 -0.000146208 2 6 0.000031004 0.000013857 0.000116280 3 6 -0.000070374 -0.000092211 -0.000022127 4 6 0.000035492 0.000041654 -0.000044736 5 6 0.000029675 -0.000026576 -0.000033143 6 7 -0.000084716 -0.000190255 0.000022322 7 1 0.000000787 0.000021693 -0.000005900 8 1 -0.000006216 0.000010157 0.000020836 9 1 -0.000001220 -0.000011160 -0.000015809 10 1 -0.000017517 0.000009907 0.000002767 11 1 -0.000002811 0.000008529 0.000011565 12 47 0.000017462 0.000311108 0.000107147 13 47 0.000031356 0.000001355 0.000015244 14 47 -0.000200936 -0.000107137 -0.000253128 15 47 0.000030331 0.000026652 0.000198399 16 47 0.000156736 -0.000012934 0.000059133 17 47 -0.000063962 0.000092026 0.000051456 18 47 0.000004832 -0.000115671 -0.000084098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311108 RMS 0.000090955 Leave Link 716 at Tue Jul 15 21:53:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000266272 RMS 0.000056174 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.42D+00 RLast= 3.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00093 0.00226 0.00262 0.00291 0.00596 Eigenvalues --- 0.00986 0.01735 0.01824 0.01927 0.01987 Eigenvalues --- 0.02005 0.02024 0.02086 0.02159 0.02579 Eigenvalues --- 0.03061 0.04176 0.05342 0.06762 0.07338 Eigenvalues --- 0.07736 0.08971 0.09517 0.09814 0.10467 Eigenvalues --- 0.12914 0.15739 0.16001 0.16032 0.16037 Eigenvalues --- 0.16279 0.17277 0.21895 0.22006 0.22872 Eigenvalues --- 0.23219 0.25076 0.34931 0.34981 0.35184 Eigenvalues --- 0.35442 0.35964 0.41205 0.42513 0.44542 Eigenvalues --- 0.46140 0.51525 0.591391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92552825D-06. Quartic linear search produced a step of 0.72765. Iteration 1 RMS(Cart)= 0.00662278 RMS(Int)= 0.00004924 Iteration 2 RMS(Cart)= 0.00002576 RMS(Int)= 0.00001230 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65110 0.00006 -0.00001 0.00009 0.00007 2.65117 R2 2.57532 -0.00011 -0.00010 -0.00013 -0.00023 2.57509 R3 2.05075 -0.00001 -0.00010 -0.00001 -0.00011 2.05064 R4 2.66230 -0.00006 -0.00019 -0.00006 -0.00025 2.66205 R5 2.05116 0.00000 -0.00003 -0.00001 -0.00004 2.05112 R6 2.65736 0.00003 0.00001 0.00005 0.00006 2.65741 R7 2.05330 0.00000 -0.00004 0.00000 -0.00005 2.05326 R8 2.65392 -0.00003 -0.00001 -0.00005 -0.00007 2.65386 R9 2.05137 -0.00001 -0.00007 -0.00001 -0.00008 2.05129 R10 2.57334 -0.00001 -0.00013 0.00002 -0.00010 2.57324 R11 2.05358 -0.00001 -0.00006 -0.00002 -0.00008 2.05350 R12 4.26439 -0.00011 -0.00022 -0.00071 -0.00093 4.26346 R13 5.40695 -0.00002 0.00141 0.00006 0.00147 5.40842 R14 5.10177 0.00011 -0.00163 0.00110 -0.00054 5.10123 R15 5.58778 -0.00011 0.00208 -0.00106 0.00102 5.58880 R16 5.30039 0.00000 0.00138 -0.00046 0.00092 5.30131 R17 5.28060 0.00027 -0.00016 0.00236 0.00221 5.28280 R18 5.15950 0.00015 -0.00104 0.00140 0.00036 5.15986 R19 5.48620 -0.00006 -0.00262 -0.00019 -0.00281 5.48339 R20 5.29503 -0.00002 0.00133 -0.00051 0.00081 5.29584 R21 5.03389 -0.00015 -0.00045 -0.00105 -0.00150 5.03239 A1 2.13152 -0.00001 0.00003 -0.00003 0.00000 2.13152 A2 2.11779 -0.00002 -0.00006 -0.00009 -0.00015 2.11764 A3 2.03387 0.00003 0.00003 0.00012 0.00015 2.03402 A4 2.07554 -0.00001 -0.00005 -0.00001 -0.00006 2.07548 A5 2.08960 -0.00001 0.00004 -0.00006 -0.00002 2.08958 A6 2.11805 0.00002 0.00000 0.00007 0.00008 2.11813 A7 2.07494 0.00000 0.00002 0.00002 0.00005 2.07499 A8 2.10330 0.00001 -0.00007 0.00005 -0.00002 2.10327 A9 2.10495 -0.00001 0.00005 -0.00007 -0.00002 2.10493 A10 2.07824 -0.00001 0.00001 -0.00002 0.00000 2.07824 A11 2.12679 0.00000 0.00000 -0.00002 -0.00001 2.12678 A12 2.07815 0.00001 -0.00002 0.00003 0.00001 2.07816 A13 2.12904 -0.00001 -0.00007 -0.00003 -0.00009 2.12895 A14 2.10427 0.00000 -0.00002 -0.00005 -0.00007 2.10420 A15 2.04987 0.00002 0.00008 0.00008 0.00016 2.05003 A16 2.07709 0.00003 0.00004 0.00006 0.00010 2.07719 A17 2.10666 0.00006 0.00047 0.00021 0.00067 2.10734 A18 2.09942 -0.00010 -0.00051 -0.00027 -0.00079 2.09863 A19 2.11044 0.00011 0.00296 0.00034 0.00329 2.11373 A20 3.11683 -0.00010 -0.00326 -0.00012 -0.00338 3.11345 A21 2.08722 -0.00017 -0.00311 -0.00065 -0.00376 2.08345 A22 2.08499 0.00005 0.00012 0.00034 0.00046 2.08545 A23 2.22804 -0.00009 0.00096 -0.00070 0.00026 2.22830 A24 2.60641 -0.00002 0.00357 0.00030 0.00386 2.61027 A25 1.79630 -0.00004 0.00013 -0.00008 0.00008 1.79638 A26 2.61607 0.00003 0.00054 0.00012 0.00056 2.61663 A27 2.59042 -0.00001 -0.00369 -0.00018 -0.00389 2.58654 A28 2.44326 0.00003 0.00251 0.00024 0.00274 2.44599 A29 2.84150 -0.00007 -0.00234 -0.00050 -0.00285 2.83865 D1 0.00103 0.00001 0.00030 -0.00005 0.00025 0.00128 D2 3.14149 0.00001 0.00017 0.00010 0.00027 -3.14143 D3 -3.13754 0.00001 0.00029 0.00006 0.00034 -3.13720 D4 0.00292 0.00000 0.00016 0.00020 0.00036 0.00328 D5 -0.00143 -0.00001 -0.00038 0.00009 -0.00029 -0.00172 D6 3.13422 -0.00001 -0.00189 -0.00025 -0.00214 3.13207 D7 3.13728 -0.00001 -0.00037 -0.00001 -0.00038 3.13690 D8 -0.01026 -0.00001 -0.00188 -0.00035 -0.00223 -0.01249 D9 0.00018 0.00000 -0.00010 0.00025 0.00015 0.00034 D10 -3.14131 -0.00002 -0.00008 -0.00016 -0.00024 -3.14156 D11 -3.14025 0.00001 0.00003 0.00010 0.00013 -3.14012 D12 0.00144 -0.00001 0.00005 -0.00031 -0.00026 0.00117 D13 -0.00095 -0.00002 -0.00001 -0.00049 -0.00050 -0.00145 D14 -3.14155 -0.00001 -0.00004 -0.00022 -0.00026 3.14137 D15 3.14055 0.00000 -0.00003 -0.00008 -0.00011 3.14044 D16 -0.00005 0.00001 -0.00006 0.00019 0.00013 0.00007 D17 0.00058 0.00002 -0.00008 0.00055 0.00047 0.00105 D18 3.14117 0.00001 0.00019 0.00042 0.00061 -3.14141 D19 3.14120 0.00002 -0.00004 0.00029 0.00025 3.14145 D20 -0.00139 0.00000 0.00023 0.00016 0.00038 -0.00100 D21 0.00061 0.00000 0.00027 -0.00034 -0.00008 0.00053 D22 -3.13506 0.00000 0.00177 -0.00001 0.00176 -3.13330 D23 -3.14001 0.00001 0.00000 -0.00021 -0.00021 -3.14023 D24 0.00750 0.00001 0.00151 0.00012 0.00163 0.00913 D25 0.44463 0.00000 0.00488 0.00367 0.00855 0.45318 D26 -2.74945 0.00001 0.00489 0.00227 0.00716 -2.74229 D27 -2.66158 0.00002 0.00614 0.00287 0.00901 -2.65257 D28 -2.70299 0.00000 0.00335 0.00333 0.00668 -2.69631 D29 0.38612 0.00001 0.00336 0.00193 0.00529 0.39141 D30 0.47399 0.00002 0.00460 0.00253 0.00713 0.48112 D31 0.43820 -0.00005 -0.00681 -0.00125 -0.00809 0.43011 D32 -0.44811 0.00003 -0.00480 -0.00027 -0.00509 -0.45320 D33 -2.66852 -0.00003 -0.00563 -0.00205 -0.00770 -2.67622 D34 2.72836 0.00004 -0.00362 -0.00107 -0.00470 2.72365 D35 2.65621 -0.00001 0.00804 0.00235 0.01035 2.66657 D36 -0.98720 0.00003 -0.00823 0.00040 -0.00782 -0.99502 D37 -0.44349 0.00004 0.00258 -0.00101 0.00160 -0.44189 D38 0.31626 0.00000 0.00671 -0.00060 0.00609 0.32235 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.020263 0.001800 NO RMS Displacement 0.006623 0.001200 NO Predicted change in Energy=-1.639389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:53:22 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954705 0.225344 -0.289961 2 6 0 0.773792 0.406275 1.089449 3 6 0 1.867400 0.829281 1.870162 4 6 0 3.104100 1.056502 1.240510 5 6 0 3.212011 0.853556 -0.144913 6 7 0 2.154228 0.444145 -0.898376 7 1 0 1.756279 0.977526 2.940786 8 1 0 0.138342 -0.095480 -0.928845 9 1 0 -0.199004 0.220479 1.533582 10 1 0 3.977990 1.383276 1.795338 11 1 0 4.156072 1.021714 -0.656098 12 47 0 2.397517 0.120918 -3.117934 13 47 0 0.164855 0.330676 -4.896232 14 47 0 2.763312 -0.274735 -5.763063 15 47 0 5.050869 -0.620060 -4.193710 16 47 0 7.513569 -1.738758 -3.820671 17 47 0 6.878700 0.475227 -2.224151 18 47 0 6.993990 2.404636 -0.392271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402939 0.000000 3 C 2.421546 1.408696 0.000000 4 C 2.766417 2.424036 1.406243 0.000000 5 C 2.347576 2.769227 2.422622 1.404361 0.000000 6 N 1.362680 2.420431 2.809876 2.419105 1.361700 7 H 3.412628 2.172340 1.086536 2.171128 3.414098 8 H 1.085150 2.174642 3.417494 3.850829 3.310991 9 H 2.157864 1.085405 2.180355 3.419842 3.853978 10 H 3.850912 3.423404 2.183369 1.085495 2.152185 11 H 3.319188 3.855583 3.414241 2.169096 1.086665 12 Ag 3.176483 4.518848 5.065956 4.513382 3.168441 13 Ag 4.674686 6.017050 6.995095 6.842922 5.668650 14 Ag 5.785843 7.167906 7.764512 7.137112 5.747868 15 Ag 5.721234 6.874483 7.000401 6.010949 4.684624 16 Ag 7.703395 8.610170 8.417816 7.271344 6.223720 17 Ag 6.236765 6.946553 6.480886 5.156487 4.232136 18 Ag 6.421273 6.699240 5.820849 4.428847 4.095169 6 7 8 9 10 6 N 0.000000 7 H 3.896412 0.000000 8 H 2.087084 4.329332 0.000000 9 H 3.391481 2.525169 2.505430 0.000000 10 H 3.385877 2.532328 4.934652 4.343718 0.000000 11 H 2.097538 4.324180 4.179076 4.939976 2.484346 12 Ag 2.256127 6.152484 3.153222 5.328080 5.313350 13 Ag 4.466916 8.023086 3.990297 6.441043 7.773356 14 Ag 4.955094 8.850947 5.503840 7.890600 7.832871 15 Ag 4.514675 8.019204 5.921777 7.814700 6.405709 16 Ag 6.482855 9.286651 8.090549 9.591162 7.333960 17 Ag 4.907064 7.291644 6.887376 8.017439 5.039341 18 Ag 5.246234 6.370207 7.316995 7.760065 3.863297 11 12 13 14 15 11 H 0.000000 12 Ag 3.156674 0.000000 13 Ag 5.863965 2.862013 0.000000 14 Ag 5.449923 2.699454 2.805333 0.000000 15 Ag 4.001348 2.957468 5.026984 2.795539 0.000000 16 Ag 5.376571 5.488735 7.709927 5.336777 2.730482 17 Ag 3.189066 4.583163 7.227491 5.479303 2.901686 18 Ag 3.167942 5.811384 8.439435 7.343234 5.232155 16 17 18 16 Ag 0.000000 17 Ag 2.802439 0.000000 18 Ag 5.402926 2.663024 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1364170 0.0754861 0.0536671 Leave Link 202 at Tue Jul 15 21:53:33 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1759.7847975975 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:53:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 21:54:00 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 21:54:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10220.6267992993 Leave Link 401 at Tue Jul 15 21:54:31 2008, MaxMem= 1009254400 cpu: 38.2 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84118108880 DIIS: error= 2.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84118108880 IErMin= 1 ErrMin= 2.96D-04 ErrMax= 2.96D-04 EMaxC= 1.00D-01 BMatC= 5.93D-05 BMatP= 5.93D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.44D-05 MaxDP=1.27D-03 OVMax= 2.07D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84122327337 Delta-E= -0.000042184573 Rises=F Damp=F DIIS: error= 4.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122327337 IErMin= 2 ErrMin= 4.32D-05 ErrMax= 4.32D-05 EMaxC= 1.00D-01 BMatC= 9.13D-07 BMatP= 5.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-01 0.109D+01 Coeff: -0.853D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.37D-06 MaxDP=1.78D-04 DE=-4.22D-05 OVMax= 3.16D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122370790 Delta-E= -0.000000434532 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122370790 IErMin= 2 ErrMin= 4.32D-05 ErrMax= 5.68D-05 EMaxC= 1.00D-01 BMatC= 8.62D-07 BMatP= 9.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-01 0.622D+00 0.433D+00 Coeff: -0.548D-01 0.622D+00 0.433D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=1.84D-04 DE=-4.35D-07 OVMax= 1.66D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84122392725 Delta-E= -0.000000219348 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122392725 IErMin= 4 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 8.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.120D+00 0.287D+00 0.606D+00 Coeff: -0.125D-01 0.120D+00 0.287D+00 0.606D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=6.11D-05 DE=-2.19D-07 OVMax= 7.09D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84122396488 Delta-E= -0.000000037633 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122396488 IErMin= 5 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 9.92D-09 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.841D-02 0.114D+00 0.316D+00 0.563D+00 Coeff: -0.180D-02 0.841D-02 0.114D+00 0.316D+00 0.563D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=1.17D-05 DE=-3.76D-08 OVMax= 2.77D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84122396809 Delta-E= -0.000000003210 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122396809 IErMin= 6 ErrMin= 7.71D-07 ErrMax= 7.71D-07 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 9.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.105D-01 0.186D-01 0.754D-01 0.260D+00 0.656D+00 Coeff: 0.578D-03-0.105D-01 0.186D-01 0.754D-01 0.260D+00 0.656D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=4.76D-06 DE=-3.21D-09 OVMax= 1.40D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84122396835 Delta-E= -0.000000000258 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122396835 IErMin= 7 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 7.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-03-0.703D-02-0.311D-02 0.624D-02 0.807D-01 0.368D+00 Coeff-Com: 0.555D+00 Coeff: 0.534D-03-0.703D-02-0.311D-02 0.624D-02 0.807D-01 0.368D+00 Coeff: 0.555D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=1.45D-06 DE=-2.58D-10 OVMax= 7.21D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122396842 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84122396842 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 9.70D-12 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.248D-02-0.282D-02-0.275D-02 0.174D-01 0.121D+00 Coeff-Com: 0.256D+00 0.613D+00 Coeff: 0.207D-03-0.248D-02-0.282D-02-0.275D-02 0.174D-01 0.121D+00 Coeff: 0.256D+00 0.613D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=8.00D-07 DE=-7.19D-11 OVMax= 1.93D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84122396840 Delta-E= 0.000000000022 Rises=F Damp=F DIIS: error= 6.91D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84122396842 IErMin= 9 ErrMin= 6.91D-08 ErrMax= 6.91D-08 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 9.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-04 0.568D-03-0.522D-03-0.280D-02-0.119D-01-0.341D-01 Coeff-Com: -0.114D-01 0.321D+00 0.739D+00 Coeff: -0.330D-04 0.568D-03-0.522D-03-0.280D-02-0.119D-01-0.341D-01 Coeff: -0.114D-01 0.321D+00 0.739D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=8.24D-07 DE= 2.23D-11 OVMax= 2.10D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84122396841 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.79D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1268.84122396842 IErMin=10 ErrMin= 3.79D-08 ErrMax= 3.79D-08 EMaxC= 1.00D-01 BMatC= 5.25D-13 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-04 0.768D-03 0.276D-03-0.791D-03-0.938D-02-0.423D-01 Coeff-Com: -0.533D-01 0.363D-01 0.375D+00 0.693D+00 Coeff: -0.563D-04 0.768D-03 0.276D-03-0.791D-03-0.938D-02-0.423D-01 Coeff: -0.533D-01 0.363D-01 0.375D+00 0.693D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.54D-09 MaxDP=4.96D-07 DE=-1.14D-11 OVMax= 1.01D-06 SCF Done: E(UB+HF-LYP) = -1268.84122397 A.U. after 10 cycles Convg = 0.7541D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246187984087D+02 PE=-6.288616173814D+03 EE= 2.635371353839D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 21:57:32 2008, MaxMem= 1009254400 cpu: 676.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 21:57:51 2008, MaxMem= 1009254400 cpu: 32.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 21:58:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 21:59:15 2008, MaxMem= 1009254400 cpu: 248.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.16512747D+00-4.52592863D-01 1.08638226D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049863 0.000019810 -0.000072038 2 6 -0.000015888 -0.000018878 0.000031999 3 6 -0.000002044 -0.000021980 0.000015279 4 6 0.000012900 0.000017429 -0.000029677 5 6 0.000029710 0.000018130 0.000039211 6 7 -0.000065839 -0.000211735 -0.000038972 7 1 0.000006944 0.000015733 0.000013834 8 1 -0.000029220 -0.000015368 -0.000007505 9 1 -0.000013540 -0.000009761 -0.000009147 10 1 0.000013528 0.000006897 0.000015609 11 1 0.000013647 0.000002571 0.000003568 12 47 0.000002317 0.000308094 0.000048679 13 47 0.000095300 -0.000005988 0.000040366 14 47 -0.000184652 -0.000120217 -0.000226384 15 47 -0.000037184 0.000031216 0.000121330 16 47 0.000130188 -0.000002809 0.000071331 17 47 -0.000008120 0.000050422 0.000015424 18 47 0.000002089 -0.000063567 -0.000032907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308094 RMS 0.000077319 Leave Link 716 at Tue Jul 15 21:59:26 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204236 RMS 0.000041677 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 Trust test= 1.42D+00 RLast= 2.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00082 0.00226 0.00247 0.00295 0.00647 Eigenvalues --- 0.01004 0.01760 0.01852 0.01925 0.01988 Eigenvalues --- 0.02004 0.02022 0.02082 0.02153 0.02549 Eigenvalues --- 0.03045 0.04276 0.05589 0.06628 0.07091 Eigenvalues --- 0.07334 0.08734 0.09201 0.09603 0.10097 Eigenvalues --- 0.12454 0.14354 0.15996 0.16003 0.16047 Eigenvalues --- 0.16228 0.16322 0.21882 0.22008 0.22838 Eigenvalues --- 0.23170 0.24912 0.34931 0.34982 0.35184 Eigenvalues --- 0.35437 0.36021 0.41202 0.42483 0.44465 Eigenvalues --- 0.46156 0.51374 0.609131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32986676D-06. Quartic linear search produced a step of 0.72825. Iteration 1 RMS(Cart)= 0.00588937 RMS(Int)= 0.00005569 Iteration 2 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65117 0.00005 0.00005 0.00005 0.00011 2.65128 R2 2.57509 -0.00003 -0.00016 -0.00003 -0.00019 2.57490 R3 2.05064 0.00003 -0.00008 0.00003 -0.00006 2.05058 R4 2.66205 0.00004 -0.00018 0.00000 -0.00018 2.66187 R5 2.05112 0.00001 -0.00003 0.00001 -0.00002 2.05110 R6 2.65741 0.00002 0.00004 0.00003 0.00007 2.65748 R7 2.05326 0.00002 -0.00003 0.00002 -0.00002 2.05324 R8 2.65386 -0.00001 -0.00005 -0.00003 -0.00008 2.65378 R9 2.05129 0.00002 -0.00006 0.00002 -0.00004 2.05125 R10 2.57324 0.00007 -0.00008 0.00005 -0.00003 2.57321 R11 2.05350 0.00001 -0.00006 0.00001 -0.00005 2.05345 R12 4.26346 -0.00006 -0.00068 -0.00035 -0.00102 4.26244 R13 5.40842 -0.00007 0.00107 -0.00094 0.00013 5.40855 R14 5.10123 0.00012 -0.00039 0.00130 0.00090 5.10213 R15 5.58880 -0.00009 0.00074 -0.00060 0.00015 5.58895 R16 5.30131 -0.00003 0.00067 -0.00081 -0.00014 5.30117 R17 5.28280 0.00020 0.00161 0.00170 0.00330 5.28610 R18 5.15986 0.00013 0.00026 0.00141 0.00167 5.16154 R19 5.48339 0.00000 -0.00205 0.00069 -0.00136 5.48204 R20 5.29584 -0.00004 0.00059 -0.00083 -0.00024 5.29560 R21 5.03239 -0.00008 -0.00109 -0.00048 -0.00157 5.03082 A1 2.13152 -0.00001 0.00000 0.00001 0.00001 2.13154 A2 2.11764 -0.00001 -0.00011 -0.00007 -0.00018 2.11746 A3 2.03402 0.00002 0.00011 0.00006 0.00017 2.03419 A4 2.07548 0.00000 -0.00004 0.00000 -0.00004 2.07544 A5 2.08958 -0.00001 -0.00001 -0.00003 -0.00005 2.08953 A6 2.11813 0.00001 0.00006 0.00003 0.00009 2.11822 A7 2.07499 0.00000 0.00003 -0.00001 0.00002 2.07501 A8 2.10327 0.00002 -0.00002 0.00005 0.00004 2.10331 A9 2.10493 -0.00002 -0.00002 -0.00004 -0.00006 2.10487 A10 2.07824 -0.00001 0.00000 0.00001 0.00001 2.07824 A11 2.12678 0.00000 -0.00001 0.00000 -0.00001 2.12677 A12 2.07816 0.00001 0.00001 0.00000 0.00001 2.07817 A13 2.12895 0.00001 -0.00007 0.00002 -0.00005 2.12890 A14 2.10420 -0.00001 -0.00005 -0.00002 -0.00007 2.10413 A15 2.05003 0.00000 0.00012 0.00000 0.00012 2.05015 A16 2.07719 0.00001 0.00008 -0.00002 0.00005 2.07724 A17 2.10734 0.00003 0.00049 -0.00001 0.00048 2.10782 A18 2.09863 -0.00004 -0.00057 0.00004 -0.00054 2.09809 A19 2.11373 0.00006 0.00240 0.00031 0.00271 2.11644 A20 3.11345 -0.00005 -0.00246 -0.00011 -0.00258 3.11087 A21 2.08345 -0.00010 -0.00274 -0.00044 -0.00318 2.08027 A22 2.08545 0.00003 0.00033 0.00018 0.00051 2.08596 A23 2.22830 -0.00009 0.00019 -0.00069 -0.00051 2.22779 A24 2.61027 -0.00004 0.00281 -0.00073 0.00208 2.61235 A25 1.79638 -0.00002 0.00006 0.00019 0.00026 1.79664 A26 2.61663 0.00003 0.00041 0.00037 0.00073 2.61736 A27 2.58654 0.00000 -0.00283 0.00004 -0.00281 2.58373 A28 2.44599 0.00002 0.00199 -0.00012 0.00187 2.44786 A29 2.83865 -0.00006 -0.00207 -0.00028 -0.00236 2.83629 D1 0.00128 0.00001 0.00018 0.00042 0.00060 0.00188 D2 -3.14143 0.00000 0.00020 0.00013 0.00033 -3.14110 D3 -3.13720 0.00000 0.00025 0.00015 0.00040 -3.13680 D4 0.00328 0.00000 0.00027 -0.00013 0.00013 0.00341 D5 -0.00172 -0.00001 -0.00021 -0.00032 -0.00053 -0.00225 D6 3.13207 0.00000 -0.00156 0.00023 -0.00133 3.13074 D7 3.13690 0.00000 -0.00028 -0.00007 -0.00034 3.13656 D8 -0.01249 0.00000 -0.00162 0.00048 -0.00114 -0.01364 D9 0.00034 0.00000 0.00011 -0.00031 -0.00020 0.00013 D10 -3.14156 -0.00001 -0.00017 -0.00032 -0.00049 3.14114 D11 -3.14012 0.00000 0.00009 -0.00002 0.00007 -3.14005 D12 0.00117 0.00000 -0.00019 -0.00003 -0.00022 0.00096 D13 -0.00145 0.00000 -0.00036 0.00013 -0.00023 -0.00168 D14 3.14137 0.00000 -0.00019 0.00014 -0.00006 3.14131 D15 3.14044 0.00000 -0.00008 0.00014 0.00006 3.14050 D16 0.00007 0.00001 0.00009 0.00014 0.00023 0.00031 D17 0.00105 0.00001 0.00034 -0.00004 0.00030 0.00135 D18 -3.14141 0.00000 0.00044 0.00011 0.00055 -3.14085 D19 3.14145 0.00000 0.00018 -0.00004 0.00013 3.14159 D20 -0.00100 0.00000 0.00028 0.00011 0.00038 -0.00062 D21 0.00053 0.00000 -0.00006 0.00013 0.00008 0.00061 D22 -3.13330 -0.00001 0.00128 -0.00041 0.00087 -3.13243 D23 -3.14023 0.00000 -0.00015 -0.00001 -0.00017 -3.14039 D24 0.00913 0.00000 0.00119 -0.00056 0.00062 0.00975 D25 0.45318 0.00000 0.00623 0.00214 0.00837 0.46155 D26 -2.74229 0.00001 0.00521 0.00287 0.00808 -2.73421 D27 -2.65257 0.00000 0.00656 0.00044 0.00701 -2.64557 D28 -2.69631 0.00001 0.00486 0.00270 0.00756 -2.68875 D29 0.39141 0.00001 0.00385 0.00342 0.00727 0.39868 D30 0.48112 0.00000 0.00519 0.00100 0.00620 0.48732 D31 0.43011 -0.00002 -0.00589 -0.00009 -0.00599 0.42412 D32 -0.45320 0.00002 -0.00371 -0.00038 -0.00410 -0.45730 D33 -2.67622 -0.00003 -0.00561 -0.00176 -0.00738 -2.68361 D34 2.72365 0.00001 -0.00343 -0.00206 -0.00549 2.71816 D35 2.66657 -0.00002 0.00754 0.00114 0.00867 2.67524 D36 -0.99502 0.00003 -0.00570 0.00107 -0.00462 -0.99965 D37 -0.44189 0.00003 0.00116 0.00094 0.00212 -0.43978 D38 0.32235 0.00002 0.00443 0.00173 0.00615 0.32850 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.022160 0.001800 NO RMS Displacement 0.005888 0.001200 NO Predicted change in Energy=-1.155896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 21:59:37 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955144 0.222353 -0.289136 2 6 0 0.776527 0.401481 1.090866 3 6 0 1.870243 0.827712 1.869498 4 6 0 3.104857 1.059645 1.237393 5 6 0 3.210637 0.857755 -0.148307 6 7 0 2.152654 0.445275 -0.899786 7 1 0 1.760848 0.975118 2.940406 8 1 0 0.138376 -0.100496 -0.926430 9 1 0 -0.194721 0.212062 1.536828 10 1 0 3.978739 1.389108 1.790604 11 1 0 4.153182 1.029046 -0.661188 12 47 0 2.393960 0.122723 -3.119108 13 47 0 0.166501 0.342403 -4.902831 14 47 0 2.764302 -0.273442 -5.764015 15 47 0 5.048126 -0.625964 -4.187726 16 47 0 7.511754 -1.743531 -3.810953 17 47 0 6.874359 0.473706 -2.220185 18 47 0 6.993238 2.405567 -0.392330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402996 0.000000 3 C 2.421480 1.408600 0.000000 4 C 2.766336 2.423999 1.406279 0.000000 5 C 2.347513 2.769229 2.422622 1.404319 0.000000 6 N 1.362577 2.420400 2.809795 2.419023 1.361686 7 H 3.412588 2.172268 1.086527 2.171119 3.414061 8 H 1.085120 2.174558 3.417331 3.850723 3.310968 9 H 2.157879 1.085396 2.180314 3.419835 3.853967 10 H 3.850813 3.423332 2.183379 1.085476 2.152137 11 H 3.319130 3.855559 3.414194 2.168994 1.086637 12 Ag 3.176296 4.518592 5.065321 4.512460 3.167474 13 Ag 4.682153 6.024950 7.000193 6.844759 5.669026 14 Ag 5.787328 7.169112 7.764174 7.135321 5.745868 15 Ag 5.715868 6.867732 6.993002 6.004123 4.679177 16 Ag 7.697859 8.601872 8.408654 7.263907 6.219427 17 Ag 6.231311 6.939153 6.472404 5.148526 4.226469 18 Ag 6.421499 6.698039 5.818124 4.425721 4.094306 6 7 8 9 10 6 N 0.000000 7 H 3.896321 0.000000 8 H 2.087077 4.329179 0.000000 9 H 3.391407 2.525180 2.505252 0.000000 10 H 3.385794 2.532286 4.934530 4.343686 0.000000 11 H 2.097578 4.324079 4.179102 4.939940 2.484223 12 Ag 2.255584 6.151839 3.153620 5.327945 5.312300 13 Ag 4.469872 8.028614 4.001089 6.451099 7.773726 14 Ag 4.954936 8.850580 5.507052 7.892645 7.830146 15 Ag 4.510196 8.011238 5.917585 7.807705 6.398792 16 Ag 6.479639 9.276035 8.086207 9.581903 7.326191 17 Ag 4.902935 7.282247 6.883094 8.009713 5.030806 18 Ag 5.247048 6.366413 7.318111 7.758857 3.858185 11 12 13 14 15 11 H 0.000000 12 Ag 3.155575 0.000000 13 Ag 5.861454 2.862080 0.000000 14 Ag 5.446494 2.699932 2.805258 0.000000 15 Ag 3.997055 2.957546 5.027860 2.797286 0.000000 16 Ag 5.374775 5.491208 7.713368 5.339841 2.731368 17 Ag 3.184914 4.583146 7.225593 5.478095 2.900968 18 Ag 3.167493 5.813781 8.438341 7.342751 5.232463 16 17 18 16 Ag 0.000000 17 Ag 2.802312 0.000000 18 Ag 5.401005 2.662194 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1364718 0.0754400 0.0536954 Leave Link 202 at Tue Jul 15 21:59:48 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1759.9096042744 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 21:59:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:00:15 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:00:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10220.5929628230 Leave Link 401 at Tue Jul 15 22:00:46 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84119385224 DIIS: error= 2.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84119385224 IErMin= 1 ErrMin= 2.68D-04 ErrMax= 2.68D-04 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 4.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.60D-05 MaxDP=1.07D-03 OVMax= 1.79D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84122507667 Delta-E= -0.000031224424 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122507667 IErMin= 2 ErrMin= 3.96D-05 ErrMax= 3.96D-05 EMaxC= 1.00D-01 BMatC= 7.01D-07 BMatP= 4.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-01 0.108D+01 Coeff: -0.841D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=1.52D-04 DE=-3.12D-05 OVMax= 2.86D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122538753 Delta-E= -0.000000310859 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122538753 IErMin= 2 ErrMin= 3.96D-05 ErrMax= 5.23D-05 EMaxC= 1.00D-01 BMatC= 7.41D-07 BMatP= 7.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-01 0.631D+00 0.424D+00 Coeff: -0.556D-01 0.631D+00 0.424D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=1.67D-04 DE=-3.11D-07 OVMax= 1.39D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84122556739 Delta-E= -0.000000179864 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122556739 IErMin= 4 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 7.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.132D+00 0.266D+00 0.615D+00 Coeff: -0.135D-01 0.132D+00 0.266D+00 0.615D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=5.23D-05 DE=-1.80D-07 OVMax= 6.40D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84122559242 Delta-E= -0.000000025032 Rises=F Damp=F DIIS: error= 4.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122559242 IErMin= 5 ErrMin= 4.05D-06 ErrMax= 4.05D-06 EMaxC= 1.00D-01 BMatC= 9.84D-09 BMatP= 9.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.121D-01 0.106D+00 0.343D+00 0.541D+00 Coeff: -0.218D-02 0.121D-01 0.106D+00 0.343D+00 0.541D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=9.00D-06 DE=-2.50D-08 OVMax= 1.87D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84122559523 Delta-E= -0.000000002805 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122559523 IErMin= 6 ErrMin= 5.86D-07 ErrMax= 5.86D-07 EMaxC= 1.00D-01 BMatC= 6.24D-10 BMatP= 9.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D-03-0.111D-01 0.133D-01 0.741D-01 0.243D+00 0.680D+00 Coeff: 0.644D-03-0.111D-01 0.133D-01 0.741D-01 0.243D+00 0.680D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=3.93D-06 DE=-2.80D-09 OVMax= 1.49D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84122559543 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122559543 IErMin= 7 ErrMin= 3.38D-07 ErrMax= 3.38D-07 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 6.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-03-0.712D-02-0.311D-02 0.645D-02 0.741D-01 0.370D+00 Coeff-Com: 0.559D+00 Coeff: 0.540D-03-0.712D-02-0.311D-02 0.645D-02 0.741D-01 0.370D+00 Coeff: 0.559D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.56D-08 MaxDP=1.37D-06 DE=-2.01D-10 OVMax= 4.56D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122559548 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84122559548 IErMin= 8 ErrMin= 1.36D-07 ErrMax= 1.36D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.267D-02-0.308D-02-0.449D-02 0.147D-01 0.129D+00 Coeff-Com: 0.283D+00 0.583D+00 Coeff: 0.226D-03-0.267D-02-0.308D-02-0.449D-02 0.147D-01 0.129D+00 Coeff: 0.283D+00 0.583D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=7.64D-07 DE=-4.96D-11 OVMax= 2.08D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84122559549 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 6.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84122559549 IErMin= 9 ErrMin= 6.41D-08 ErrMax= 6.41D-08 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04 0.407D-03-0.692D-03-0.355D-02-0.994D-02-0.244D-01 Coeff-Com: 0.306D-02 0.274D+00 0.761D+00 Coeff: -0.187D-04 0.407D-03-0.692D-03-0.355D-02-0.994D-02-0.244D-01 Coeff: 0.306D-02 0.274D+00 0.761D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=7.22D-07 DE=-1.27D-11 OVMax= 1.58D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84122559548 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84122559549 IErMin=10 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 5.24D-13 BMatP= 1.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-04 0.760D-03 0.229D-03-0.104D-02-0.845D-02-0.396D-01 Coeff-Com: -0.548D-01 0.335D-01 0.427D+00 0.643D+00 Coeff: -0.550D-04 0.760D-03 0.229D-03-0.104D-02-0.845D-02-0.396D-01 Coeff: -0.548D-01 0.335D-01 0.427D+00 0.643D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=2.88D-07 DE= 8.64D-12 OVMax= 8.20D-07 SCF Done: E(UB+HF-LYP) = -1268.84122560 A.U. after 10 cycles Convg = 0.5731D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246192636574D+02 PE=-6.288867167208D+03 EE= 2.635497073680D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:03:47 2008, MaxMem= 1009254400 cpu: 676.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:04:06 2008, MaxMem= 1009254400 cpu: 32.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:04:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:05:30 2008, MaxMem= 1009254400 cpu: 249.1 (Enter /share/apps//g03/l716.exe) Dipole =-2.16448547D+00-4.53846003D-01 1.08501849D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003427 -0.000021976 0.000013366 2 6 -0.000054822 -0.000010395 -0.000048765 3 6 0.000056159 0.000020820 0.000041498 4 6 -0.000010495 0.000006979 -0.000007925 5 6 0.000030199 0.000026645 0.000077403 6 7 -0.000051050 -0.000187071 -0.000063494 7 1 0.000009014 0.000002205 0.000023045 8 1 -0.000036255 -0.000029235 -0.000027204 9 1 -0.000017885 -0.000008306 -0.000003133 10 1 0.000029330 0.000005615 0.000019412 11 1 0.000020030 -0.000002207 -0.000000976 12 47 0.000014403 0.000298858 -0.000052527 13 47 0.000108749 -0.000009812 0.000052796 14 47 -0.000120541 -0.000129121 -0.000130437 15 47 -0.000070151 0.000018771 0.000048051 16 47 0.000071002 0.000010289 0.000059969 17 47 0.000017533 0.000009009 -0.000021633 18 47 0.000008208 -0.000001067 0.000020553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298858 RMS 0.000066587 Leave Link 716 at Tue Jul 15 22:05:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111690 RMS 0.000032075 Search for a local minimum. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 Trust test= 1.41D+00 RLast= 2.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00070 0.00222 0.00249 0.00304 0.00665 Eigenvalues --- 0.01014 0.01750 0.01909 0.01931 0.01993 Eigenvalues --- 0.02017 0.02047 0.02074 0.02141 0.02483 Eigenvalues --- 0.03061 0.04241 0.04504 0.05891 0.06851 Eigenvalues --- 0.07333 0.08281 0.09247 0.09585 0.10384 Eigenvalues --- 0.12424 0.14286 0.16001 0.16004 0.16052 Eigenvalues --- 0.16181 0.16325 0.22003 0.22092 0.22801 Eigenvalues --- 0.23167 0.25668 0.34931 0.34982 0.35184 Eigenvalues --- 0.35436 0.36002 0.41180 0.42437 0.44643 Eigenvalues --- 0.46162 0.51675 0.614601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.82189485D-07. Quartic linear search produced a step of 0.67422. Iteration 1 RMS(Cart)= 0.00429616 RMS(Int)= 0.00005698 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65128 0.00003 0.00007 0.00001 0.00008 2.65136 R2 2.57490 0.00004 -0.00013 0.00006 -0.00007 2.57482 R3 2.05058 0.00005 -0.00004 0.00006 0.00002 2.05060 R4 2.66187 0.00011 -0.00012 0.00011 -0.00001 2.66186 R5 2.05110 0.00001 -0.00001 0.00002 0.00001 2.05111 R6 2.65748 0.00000 0.00005 0.00000 0.00005 2.65753 R7 2.05324 0.00002 -0.00001 0.00003 0.00001 2.05325 R8 2.65378 0.00000 -0.00005 0.00000 -0.00006 2.65372 R9 2.05125 0.00004 -0.00002 0.00005 0.00002 2.05127 R10 2.57321 0.00011 -0.00002 0.00009 0.00008 2.57329 R11 2.05345 0.00002 -0.00004 0.00003 -0.00001 2.05344 R12 4.26244 0.00001 -0.00069 0.00006 -0.00064 4.26180 R13 5.40855 -0.00009 0.00008 -0.00127 -0.00118 5.40736 R14 5.10213 0.00008 0.00061 0.00084 0.00144 5.10358 R15 5.58895 -0.00007 0.00010 -0.00052 -0.00042 5.58853 R16 5.30117 -0.00004 -0.00010 -0.00070 -0.00080 5.30037 R17 5.28610 0.00011 0.00223 0.00078 0.00300 5.28911 R18 5.16154 0.00008 0.00113 0.00091 0.00204 5.16358 R19 5.48204 0.00004 -0.00091 0.00095 0.00003 5.48207 R20 5.29560 -0.00004 -0.00016 -0.00076 -0.00092 5.29468 R21 5.03082 0.00001 -0.00106 0.00015 -0.00091 5.02990 A1 2.13154 -0.00002 0.00001 -0.00001 0.00000 2.13154 A2 2.11746 0.00000 -0.00012 -0.00001 -0.00013 2.11732 A3 2.03419 0.00001 0.00011 0.00002 0.00013 2.03432 A4 2.07544 0.00001 -0.00003 0.00003 0.00000 2.07543 A5 2.08953 -0.00001 -0.00003 -0.00003 -0.00006 2.08947 A6 2.11822 0.00000 0.00006 0.00000 0.00006 2.11828 A7 2.07501 0.00000 0.00001 -0.00002 -0.00001 2.07500 A8 2.10331 0.00002 0.00002 0.00005 0.00008 2.10339 A9 2.10487 -0.00001 -0.00004 -0.00003 -0.00007 2.10480 A10 2.07824 -0.00001 0.00000 -0.00001 0.00000 2.07824 A11 2.12677 0.00001 -0.00001 0.00002 0.00001 2.12678 A12 2.07817 0.00000 0.00000 -0.00001 -0.00001 2.07816 A13 2.12890 0.00003 -0.00003 0.00005 0.00002 2.12892 A14 2.10413 -0.00002 -0.00005 -0.00002 -0.00007 2.10406 A15 2.05015 -0.00001 0.00008 -0.00003 0.00005 2.05021 A16 2.07724 -0.00002 0.00004 -0.00005 -0.00001 2.07723 A17 2.10782 0.00001 0.00032 -0.00014 0.00018 2.10800 A18 2.09809 0.00001 -0.00036 0.00019 -0.00018 2.09792 A19 2.11644 0.00001 0.00183 0.00009 0.00191 2.11836 A20 3.11087 -0.00001 -0.00174 0.00001 -0.00173 3.10914 A21 2.08027 -0.00003 -0.00215 -0.00016 -0.00231 2.07796 A22 2.08596 0.00002 0.00035 0.00011 0.00045 2.08642 A23 2.22779 -0.00006 -0.00034 -0.00056 -0.00090 2.22689 A24 2.61235 -0.00004 0.00140 -0.00104 0.00035 2.61270 A25 1.79664 0.00000 0.00018 0.00033 0.00052 1.79716 A26 2.61736 0.00002 0.00049 0.00040 0.00087 2.61823 A27 2.58373 0.00001 -0.00189 0.00008 -0.00182 2.58192 A28 2.44786 0.00003 0.00126 -0.00022 0.00103 2.44889 A29 2.83629 -0.00005 -0.00159 -0.00011 -0.00171 2.83459 D1 0.00188 -0.00001 0.00040 -0.00040 0.00001 0.00189 D2 -3.14110 0.00000 0.00022 -0.00019 0.00004 -3.14106 D3 -3.13680 0.00000 0.00027 -0.00019 0.00008 -3.13672 D4 0.00341 0.00000 0.00009 0.00002 0.00011 0.00352 D5 -0.00225 0.00001 -0.00036 0.00041 0.00005 -0.00221 D6 3.13074 0.00001 -0.00090 0.00077 -0.00013 3.13060 D7 3.13656 0.00001 -0.00023 0.00021 -0.00002 3.13654 D8 -0.01364 0.00001 -0.00077 0.00057 -0.00020 -0.01384 D9 0.00013 0.00000 -0.00014 0.00022 0.00008 0.00022 D10 3.14114 0.00000 -0.00033 0.00017 -0.00016 3.14098 D11 -3.14005 0.00000 0.00005 0.00001 0.00006 -3.14000 D12 0.00096 0.00000 -0.00015 -0.00004 -0.00019 0.00077 D13 -0.00168 0.00000 -0.00015 -0.00007 -0.00023 -0.00190 D14 3.14131 0.00001 -0.00004 0.00002 -0.00002 3.14129 D15 3.14050 0.00000 0.00004 -0.00002 0.00002 3.14052 D16 0.00031 0.00000 0.00016 0.00007 0.00022 0.00053 D17 0.00135 0.00000 0.00020 0.00009 0.00029 0.00164 D18 -3.14085 0.00000 0.00037 0.00001 0.00038 -3.14048 D19 3.14159 0.00000 0.00009 0.00000 0.00009 -3.14151 D20 -0.00062 0.00000 0.00026 -0.00008 0.00018 -0.00044 D21 0.00061 -0.00001 0.00005 -0.00025 -0.00020 0.00041 D22 -3.13243 -0.00001 0.00058 -0.00060 -0.00002 -3.13245 D23 -3.14039 -0.00001 -0.00011 -0.00017 -0.00028 -3.14067 D24 0.00975 -0.00001 0.00042 -0.00053 -0.00011 0.00965 D25 0.46155 0.00001 0.00564 0.00091 0.00655 0.46809 D26 -2.73421 0.00001 0.00545 0.00400 0.00945 -2.72476 D27 -2.64557 -0.00001 0.00472 -0.00031 0.00442 -2.64115 D28 -2.68875 0.00001 0.00510 0.00127 0.00637 -2.68238 D29 0.39868 0.00001 0.00490 0.00437 0.00927 0.40795 D30 0.48732 -0.00001 0.00418 0.00005 0.00424 0.49156 D31 0.42412 0.00000 -0.00404 0.00048 -0.00357 0.42055 D32 -0.45730 0.00000 -0.00277 -0.00052 -0.00331 -0.46061 D33 -2.68361 -0.00002 -0.00498 -0.00072 -0.00569 -2.68930 D34 2.71816 -0.00002 -0.00370 -0.00172 -0.00543 2.71273 D35 2.67524 -0.00002 0.00584 -0.00022 0.00562 2.68086 D36 -0.99965 0.00001 -0.00312 0.00040 -0.00271 -1.00235 D37 -0.43978 0.00001 0.00143 0.00179 0.00323 -0.43655 D38 0.32850 0.00003 0.00414 0.00275 0.00688 0.33538 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.019131 0.001800 NO RMS Displacement 0.004295 0.001200 NO Predicted change in Energy=-7.475325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:05:52 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955624 0.219679 -0.288561 2 6 0 0.778406 0.398231 1.091741 3 6 0 1.872179 0.826806 1.868993 4 6 0 3.105432 1.061687 1.235268 5 6 0 3.209880 0.860048 -0.150539 6 7 0 2.151799 0.445348 -0.900730 7 1 0 1.763898 0.973992 2.940053 8 1 0 0.138632 -0.104852 -0.924732 9 1 0 -0.191850 0.206536 1.538895 10 1 0 3.979310 1.393060 1.787366 11 1 0 4.151463 1.033268 -0.664528 12 47 0 2.391348 0.123544 -3.120009 13 47 0 0.168260 0.352527 -4.907008 14 47 0 2.764241 -0.273065 -5.765272 15 47 0 5.045860 -0.629738 -4.183910 16 47 0 7.509845 -1.747506 -3.802263 17 47 0 6.872105 0.474199 -2.218746 18 47 0 6.992294 2.406758 -0.392417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403040 0.000000 3 C 2.421510 1.408593 0.000000 4 C 2.766352 2.424010 1.406303 0.000000 5 C 2.347507 2.769224 2.422614 1.404290 0.000000 6 N 1.362538 2.420407 2.809815 2.419044 1.361726 7 H 3.412658 2.172314 1.086535 2.171105 3.414031 8 H 1.085132 2.174528 3.417320 3.850755 3.311038 9 H 2.157885 1.085399 2.180348 3.419875 3.853964 10 H 3.850840 3.423356 2.183417 1.085488 2.152115 11 H 3.319136 3.855551 3.414161 2.168920 1.086632 12 Ag 3.176106 4.518394 5.065003 4.512036 3.167047 13 Ag 4.686966 6.029873 7.003033 6.845250 5.668600 14 Ag 5.788631 7.170273 7.764502 7.134811 5.745238 15 Ag 5.711855 6.862972 6.987947 5.999473 4.675293 16 Ag 7.692447 8.594635 8.400804 7.257213 6.214831 17 Ag 6.228574 6.935291 6.467859 5.144237 4.223535 18 Ag 6.421486 6.696963 5.815996 4.423378 4.093589 6 7 8 9 10 6 N 0.000000 7 H 3.896350 0.000000 8 H 2.087136 4.329198 0.000000 9 H 3.391385 2.525308 2.505123 0.000000 10 H 3.385825 2.532263 4.934575 4.343749 0.000000 11 H 2.097642 4.324001 4.179216 4.939933 2.484124 12 Ag 2.255248 6.151529 3.153750 5.327776 5.311838 13 Ag 4.471388 8.031727 4.008565 6.457605 7.773124 14 Ag 4.955297 8.850904 5.509350 7.894261 7.829093 15 Ag 4.506737 8.005877 5.914274 7.802786 6.394167 16 Ag 6.475814 9.267215 8.081663 9.574047 7.319274 17 Ag 4.900948 7.277140 6.881092 8.005684 5.026081 18 Ag 5.247467 6.363514 7.318759 7.757762 3.854492 11 12 13 14 15 11 H 0.000000 12 Ag 3.155153 0.000000 13 Ag 5.859006 2.861454 0.000000 14 Ag 5.445041 2.700696 2.804835 0.000000 15 Ag 3.993943 2.957322 5.027793 2.798876 0.000000 16 Ag 5.371854 5.492295 7.715535 5.343046 2.732450 17 Ag 3.182772 4.583930 7.223787 5.478211 2.900986 18 Ag 3.167150 5.815628 8.436163 7.343395 5.233004 16 17 18 16 Ag 0.000000 17 Ag 2.801823 0.000000 18 Ag 5.399335 2.661711 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1365051 0.0754030 0.0537201 Leave Link 202 at Tue Jul 15 22:06:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1759.9776181937 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:06:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18506. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:06:30 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:06:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:06:52 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84121203181 DIIS: error= 1.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84121203181 IErMin= 1 ErrMin= 1.81D-04 ErrMax= 1.81D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=7.17D-04 OVMax= 1.18D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84122640708 Delta-E= -0.000014375269 Rises=F Damp=F DIIS: error= 2.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122640708 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 2.68D-05 EMaxC= 1.00D-01 BMatC= 3.25D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-01 0.108D+01 Coeff: -0.813D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=9.50D-05 DE=-1.44D-05 OVMax= 2.27D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122655745 Delta-E= -0.000000150369 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122655745 IErMin= 2 ErrMin= 2.68D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.616D+00 0.437D+00 Coeff: -0.534D-01 0.616D+00 0.437D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.03D-04 DE=-1.50D-07 OVMax= 9.16D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84122663525 Delta-E= -0.000000077798 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122663525 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 3.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-01 0.153D+00 0.268D+00 0.594D+00 Coeff: -0.151D-01 0.153D+00 0.268D+00 0.594D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.54D-07 MaxDP=3.79D-05 DE=-7.78D-08 OVMax= 4.01D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84122664594 Delta-E= -0.000000010692 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122664594 IErMin= 5 ErrMin= 3.96D-06 ErrMax= 3.96D-06 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.133D-01 0.103D+00 0.360D+00 0.525D+00 Coeff: -0.234D-02 0.133D-01 0.103D+00 0.360D+00 0.525D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=9.18D-06 DE=-1.07D-08 OVMax= 1.86D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84122664777 Delta-E= -0.000000001830 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122664777 IErMin= 6 ErrMin= 4.85D-07 ErrMax= 4.85D-07 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 6.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-03-0.122D-01 0.117D-01 0.836D-01 0.234D+00 0.682D+00 Coeff: 0.713D-03-0.122D-01 0.117D-01 0.836D-01 0.234D+00 0.682D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=6.96D-06 DE=-1.83D-09 OVMax= 1.47D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84122664790 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122664790 IErMin= 7 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D-01 BMatC= 6.03D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-03-0.767D-02-0.382D-02 0.594D-02 0.647D-01 0.365D+00 Coeff-Com: 0.576D+00 Coeff: 0.579D-03-0.767D-02-0.382D-02 0.594D-02 0.647D-01 0.365D+00 Coeff: 0.576D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.56D-08 MaxDP=1.37D-06 DE=-1.29D-10 OVMax= 4.09D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122664794 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84122664794 IErMin= 8 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 8.70D-12 BMatP= 6.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-03-0.261D-02-0.408D-02-0.954D-02 0.288D-02 0.112D+00 Coeff-Com: 0.306D+00 0.595D+00 Coeff: 0.233D-03-0.261D-02-0.408D-02-0.954D-02 0.288D-02 0.112D+00 Coeff: 0.306D+00 0.595D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=8.02D-07 DE=-4.37D-11 OVMax= 3.42D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84122664794 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 5.09D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84122664794 IErMin= 9 ErrMin= 5.09D-08 ErrMax= 5.09D-08 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 8.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-04 0.817D-03-0.853D-03-0.571D-02-0.147D-01-0.425D-01 Coeff-Com: -0.108D-01 0.252D+00 0.822D+00 Coeff: -0.426D-04 0.817D-03-0.853D-03-0.571D-02-0.147D-01-0.425D-01 Coeff: -0.108D-01 0.252D+00 0.822D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.14D-06 DE= 5.46D-12 OVMax= 2.24D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84122664795 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84122664795 IErMin=10 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 4.75D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-04 0.986D-03 0.321D-03-0.145D-02-0.904D-02-0.464D-01 Coeff-Com: -0.642D-01 0.328D-01 0.480D+00 0.607D+00 Coeff: -0.701D-04 0.986D-03 0.321D-03-0.145D-02-0.904D-02-0.464D-01 Coeff: -0.642D-01 0.328D-01 0.480D+00 0.607D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.15D-09 MaxDP=3.14D-07 DE=-1.46D-11 OVMax= 1.17D-06 SCF Done: E(UB+HF-LYP) = -1268.84122665 A.U. after 10 cycles Convg = 0.6154D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246190702310D+02 PE=-6.289003854684D+03 EE= 2.635565939611D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:09:52 2008, MaxMem= 1009254400 cpu: 675.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18506. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:10:11 2008, MaxMem= 1009254400 cpu: 32.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:10:22 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:11:36 2008, MaxMem= 1009254400 cpu: 250.1 (Enter /share/apps//g03/l716.exe) Dipole =-2.16472440D+00-4.55690615D-01 1.08408091D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038646 -0.000014461 0.000059696 2 6 -0.000049238 -0.000024082 -0.000074590 3 6 0.000061623 0.000053995 0.000036990 4 6 -0.000019283 -0.000014911 0.000013061 5 6 0.000014030 0.000037275 0.000058849 6 7 -0.000026121 -0.000188513 -0.000036386 7 1 0.000003697 -0.000007703 0.000018289 8 1 -0.000023588 -0.000028024 -0.000028947 9 1 -0.000013677 -0.000006585 0.000001337 10 1 0.000025135 0.000000754 0.000013975 11 1 0.000014125 -0.000003572 -0.000003551 12 47 0.000045050 0.000289793 -0.000131911 13 47 0.000079925 -0.000009081 0.000051154 14 47 -0.000043638 -0.000134478 -0.000024918 15 47 -0.000068119 0.000000835 -0.000002574 16 47 0.000008858 0.000020379 0.000034831 17 47 0.000014547 -0.000012625 -0.000035387 18 47 0.000015320 0.000041005 0.000050081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289793 RMS 0.000063048 Leave Link 716 at Tue Jul 15 22:11:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103897 RMS 0.000025882 Search for a local minimum. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Trust test= 1.41D+00 RLast= 2.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00060 0.00208 0.00262 0.00311 0.00619 Eigenvalues --- 0.00974 0.01732 0.01852 0.01929 0.01991 Eigenvalues --- 0.02013 0.02030 0.02095 0.02137 0.02356 Eigenvalues --- 0.03018 0.03425 0.04679 0.06217 0.06929 Eigenvalues --- 0.07337 0.08303 0.09210 0.09583 0.10850 Eigenvalues --- 0.12453 0.14377 0.16002 0.16029 0.16047 Eigenvalues --- 0.16192 0.16319 0.22004 0.22085 0.22798 Eigenvalues --- 0.23237 0.26377 0.34932 0.34982 0.35184 Eigenvalues --- 0.35442 0.35920 0.41173 0.42423 0.44777 Eigenvalues --- 0.46149 0.52007 0.591711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.67289824D-07. Quartic linear search produced a step of 0.68086. Iteration 1 RMS(Cart)= 0.00300584 RMS(Int)= 0.00005704 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65136 0.00000 0.00006 -0.00003 0.00003 2.65139 R2 2.57482 0.00006 -0.00005 0.00008 0.00003 2.57486 R3 2.05060 0.00004 0.00002 0.00004 0.00005 2.05066 R4 2.66186 0.00010 -0.00001 0.00008 0.00007 2.66193 R5 2.05111 0.00001 0.00000 0.00001 0.00002 2.05112 R6 2.65753 -0.00001 0.00003 -0.00002 0.00001 2.65754 R7 2.05325 0.00002 0.00001 0.00001 0.00002 2.05328 R8 2.65372 0.00001 -0.00004 0.00002 -0.00002 2.65370 R9 2.05127 0.00003 0.00002 0.00003 0.00004 2.05132 R10 2.57329 0.00008 0.00005 0.00005 0.00010 2.57339 R11 2.05344 0.00001 -0.00001 0.00002 0.00001 2.05345 R12 4.26180 0.00005 -0.00043 0.00035 -0.00008 4.26172 R13 5.40736 -0.00008 -0.00080 -0.00106 -0.00186 5.40551 R14 5.10358 0.00002 0.00098 0.00021 0.00120 5.10477 R15 5.58853 -0.00006 -0.00029 -0.00054 -0.00083 5.58770 R16 5.30037 -0.00002 -0.00054 -0.00029 -0.00084 5.29953 R17 5.28911 0.00002 0.00205 -0.00009 0.00196 5.29107 R18 5.16358 0.00001 0.00139 0.00009 0.00148 5.16507 R19 5.48207 0.00005 0.00002 0.00079 0.00081 5.48288 R20 5.29468 -0.00003 -0.00063 -0.00034 -0.00097 5.29371 R21 5.02990 0.00006 -0.00062 0.00050 -0.00012 5.02978 A1 2.13154 -0.00001 0.00000 0.00001 0.00002 2.13156 A2 2.11732 0.00001 -0.00009 0.00002 -0.00007 2.11725 A3 2.03432 0.00000 0.00009 -0.00004 0.00005 2.03437 A4 2.07543 0.00001 0.00000 0.00002 0.00002 2.07545 A5 2.08947 -0.00001 -0.00004 0.00001 -0.00003 2.08944 A6 2.11828 -0.00001 0.00004 -0.00003 0.00002 2.11829 A7 2.07500 0.00000 0.00000 -0.00002 -0.00003 2.07498 A8 2.10339 0.00001 0.00005 0.00001 0.00006 2.10345 A9 2.10480 -0.00001 -0.00005 0.00001 -0.00004 2.10476 A10 2.07824 0.00000 0.00000 0.00001 0.00000 2.07824 A11 2.12678 0.00001 0.00001 0.00002 0.00003 2.12681 A12 2.07816 0.00000 0.00000 -0.00003 -0.00003 2.07813 A13 2.12892 0.00002 0.00001 0.00004 0.00005 2.12897 A14 2.10406 -0.00001 -0.00005 0.00000 -0.00004 2.10402 A15 2.05021 -0.00001 0.00004 -0.00004 -0.00001 2.05020 A16 2.07723 -0.00002 -0.00001 -0.00006 -0.00007 2.07717 A17 2.10800 0.00000 0.00013 -0.00009 0.00004 2.10804 A18 2.09792 0.00002 -0.00012 0.00015 0.00003 2.09795 A19 2.11836 -0.00002 0.00130 0.00004 0.00134 2.11970 A20 3.10914 0.00002 -0.00118 -0.00007 -0.00125 3.10789 A21 2.07796 0.00001 -0.00157 -0.00011 -0.00168 2.07628 A22 2.08642 0.00001 0.00031 0.00009 0.00040 2.08681 A23 2.22689 -0.00004 -0.00061 -0.00034 -0.00095 2.22594 A24 2.61270 -0.00003 0.00024 -0.00089 -0.00065 2.61205 A25 1.79716 0.00001 0.00035 0.00035 0.00071 1.79787 A26 2.61823 0.00001 0.00059 0.00030 0.00088 2.61911 A27 2.58192 0.00000 -0.00124 -0.00005 -0.00128 2.58063 A28 2.44889 0.00005 0.00070 -0.00008 0.00061 2.44950 A29 2.83459 -0.00005 -0.00116 -0.00006 -0.00123 2.83336 D1 0.00189 -0.00001 0.00001 0.00009 0.00010 0.00199 D2 -3.14106 0.00000 0.00003 0.00000 0.00003 -3.14103 D3 -3.13672 0.00000 0.00005 -0.00009 -0.00003 -3.13675 D4 0.00352 0.00000 0.00007 -0.00018 -0.00010 0.00342 D5 -0.00221 0.00001 0.00003 -0.00005 -0.00002 -0.00223 D6 3.13060 0.00001 -0.00009 0.00048 0.00039 3.13100 D7 3.13654 0.00001 -0.00002 0.00012 0.00010 3.13664 D8 -0.01384 0.00001 -0.00014 0.00066 0.00052 -0.01332 D9 0.00022 0.00000 0.00006 -0.00021 -0.00015 0.00006 D10 3.14098 0.00001 -0.00011 0.00005 -0.00006 3.14092 D11 -3.14000 -0.00001 0.00004 -0.00012 -0.00008 -3.14008 D12 0.00077 0.00001 -0.00013 0.00014 0.00001 0.00078 D13 -0.00190 0.00001 -0.00015 0.00029 0.00013 -0.00177 D14 3.14129 0.00001 -0.00001 0.00021 0.00020 3.14149 D15 3.14052 0.00000 0.00001 0.00003 0.00004 3.14056 D16 0.00053 0.00000 0.00015 -0.00005 0.00010 0.00063 D17 0.00164 -0.00001 0.00020 -0.00026 -0.00006 0.00158 D18 -3.14048 0.00000 0.00026 -0.00019 0.00007 -3.14040 D19 -3.14151 -0.00001 0.00006 -0.00018 -0.00012 3.14155 D20 -0.00044 0.00000 0.00012 -0.00011 0.00001 -0.00043 D21 0.00041 0.00000 -0.00013 0.00014 0.00000 0.00041 D22 -3.13245 0.00000 -0.00001 -0.00040 -0.00041 -3.13286 D23 -3.14067 -0.00001 -0.00019 0.00007 -0.00012 -3.14080 D24 0.00965 -0.00001 -0.00007 -0.00046 -0.00054 0.00911 D25 0.46809 0.00000 0.00446 -0.00038 0.00407 0.47217 D26 -2.72476 0.00001 0.00644 0.00462 0.01106 -2.71370 D27 -2.64115 -0.00002 0.00301 -0.00090 0.00211 -2.63904 D28 -2.68238 0.00000 0.00433 0.00016 0.00449 -2.67789 D29 0.40795 0.00001 0.00631 0.00517 0.01148 0.41943 D30 0.49156 -0.00002 0.00288 -0.00036 0.00253 0.49409 D31 0.42055 0.00001 -0.00243 0.00057 -0.00186 0.41869 D32 -0.46061 -0.00001 -0.00225 -0.00073 -0.00300 -0.46361 D33 -2.68930 -0.00001 -0.00387 0.00006 -0.00381 -2.69310 D34 2.71273 -0.00003 -0.00370 -0.00124 -0.00494 2.70779 D35 2.68086 -0.00002 0.00383 -0.00088 0.00294 2.68380 D36 -1.00235 -0.00001 -0.00184 -0.00048 -0.00231 -1.00466 D37 -0.43655 -0.00001 0.00220 0.00173 0.00393 -0.43262 D38 0.33538 0.00002 0.00469 0.00276 0.00744 0.34282 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.014372 0.001800 NO RMS Displacement 0.003007 0.001200 NO Predicted change in Energy=-4.805541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:11:58 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955897 0.217910 -0.288204 2 6 0 0.779493 0.396380 1.092227 3 6 0 1.873369 0.826261 1.868679 4 6 0 3.105940 1.062298 1.234045 5 6 0 3.209595 0.860644 -0.151808 6 7 0 2.151402 0.444761 -0.901282 7 1 0 1.765741 0.973480 2.939813 8 1 0 0.138745 -0.107635 -0.923699 9 1 0 -0.190257 0.203682 1.540072 10 1 0 3.979940 1.394526 1.785480 11 1 0 4.150684 1.034695 -0.666436 12 47 0 2.389516 0.123788 -3.120792 13 47 0 0.169881 0.360132 -4.909550 14 47 0 2.763951 -0.273265 -5.766416 15 47 0 5.044087 -0.631988 -4.181548 16 47 0 7.507695 -1.750709 -3.794676 17 47 0 6.871377 0.476540 -2.219307 18 47 0 6.991671 2.409022 -0.392998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403054 0.000000 3 C 2.421568 1.408631 0.000000 4 C 2.766391 2.424029 1.406309 0.000000 5 C 2.347523 2.769217 2.422612 1.404278 0.000000 6 N 1.362555 2.420445 2.809899 2.419115 1.361779 7 H 3.412745 2.172396 1.086547 2.171099 3.414025 8 H 1.085160 2.174522 3.417377 3.850825 3.311118 9 H 2.157884 1.085408 2.180399 3.419911 3.853965 10 H 3.850899 3.423413 2.183457 1.085510 2.152103 11 H 3.319165 3.855551 3.414150 2.168889 1.086639 12 Ag 3.176110 4.518408 5.065047 4.512058 3.167074 13 Ag 4.689870 6.032766 7.004537 6.845234 5.668023 14 Ag 5.789742 7.171296 7.765100 7.134924 5.745274 15 Ag 5.709093 6.859811 6.984639 5.996303 4.672485 16 Ag 7.687448 8.588395 8.394046 7.250965 6.209937 17 Ag 6.228077 6.934244 6.466376 5.142690 4.222646 18 Ag 6.422033 6.696848 5.815266 4.422650 4.093866 6 7 8 9 10 6 N 0.000000 7 H 3.896446 0.000000 8 H 2.087207 4.329279 0.000000 9 H 3.391414 2.525429 2.505060 0.000000 10 H 3.385897 2.532280 4.934665 4.343832 0.000000 11 H 2.097690 4.323972 4.179325 4.939942 2.484054 12 Ag 2.255204 6.151586 3.153846 5.327782 5.311848 13 Ag 4.472113 8.033397 4.013325 6.461562 7.772383 14 Ag 4.955835 8.851510 5.510993 7.895542 7.828875 15 Ag 4.504127 8.002428 5.911929 7.799591 6.390977 16 Ag 6.471607 9.259838 8.077353 9.567531 7.312709 17 Ag 4.900649 7.275369 6.881003 8.004626 5.024084 18 Ag 5.248321 6.362291 7.319686 7.757600 3.852984 11 12 13 14 15 11 H 0.000000 12 Ag 3.155207 0.000000 13 Ag 5.857119 2.860470 0.000000 14 Ag 5.444592 2.701329 2.804391 0.000000 15 Ag 3.991492 2.956882 5.027144 2.799913 0.000000 16 Ag 5.367857 5.492142 7.716354 5.345438 2.733235 17 Ag 3.181998 4.585214 7.222258 5.478608 2.901415 18 Ag 3.167767 5.817473 8.434098 7.344515 5.233921 16 17 18 16 Ag 0.000000 17 Ag 2.801308 0.000000 18 Ag 5.398246 2.661646 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1365215 0.0753711 0.0537420 Leave Link 202 at Tue Jul 15 22:12:09 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.0017143310 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:12:19 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18503. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:12:35 2008, MaxMem= 1009254400 cpu: 19.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:12:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:12:57 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122239489 DIIS: error= 8.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122239489 IErMin= 1 ErrMin= 8.89D-05 ErrMax= 8.89D-05 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 6.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=5.38D-04 OVMax= 5.56D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84122725028 Delta-E= -0.000004855387 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122725028 IErMin= 2 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 6.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.712D-01 0.107D+01 Coeff: -0.712D-01 0.107D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=7.70D-05 DE=-4.86D-06 OVMax= 1.89D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122730310 Delta-E= -0.000000052821 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122730310 IErMin= 3 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.589D+00 0.458D+00 Coeff: -0.469D-01 0.589D+00 0.458D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=3.83D-05 DE=-5.28D-08 OVMax= 5.59D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84122732824 Delta-E= -0.000000025141 Rises=F Damp=F DIIS: error= 5.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122732824 IErMin= 4 ErrMin= 5.20D-06 ErrMax= 5.20D-06 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-01 0.156D+00 0.252D+00 0.606D+00 Coeff: -0.143D-01 0.156D+00 0.252D+00 0.606D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=1.98D-05 DE=-2.51D-08 OVMax= 3.16D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84122733082 Delta-E= -0.000000002581 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122733082 IErMin= 5 ErrMin= 3.20D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.298D-02 0.866D-01 0.405D+00 0.507D+00 Coeff: -0.150D-02 0.298D-02 0.866D-01 0.405D+00 0.507D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=8.50D-06 DE=-2.58D-09 OVMax= 1.75D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84122733168 Delta-E= -0.000000000861 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122733168 IErMin= 6 ErrMin= 5.06D-07 ErrMax= 5.06D-07 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.976D-03-0.173D-01 0.883D-02 0.117D+00 0.251D+00 0.639D+00 Coeff: 0.976D-03-0.173D-01 0.883D-02 0.117D+00 0.251D+00 0.639D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=7.03D-06 DE=-8.61D-10 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84122733175 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122733175 IErMin= 7 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.943D-02-0.531D-02 0.611D-02 0.626D-01 0.349D+00 Coeff-Com: 0.596D+00 Coeff: 0.679D-03-0.943D-02-0.531D-02 0.611D-02 0.626D-01 0.349D+00 Coeff: 0.596D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=2.02D-06 DE=-7.23D-11 OVMax= 5.03D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122733179 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84122733179 IErMin= 8 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.169D-02-0.512D-02-0.235D-01-0.193D-01 0.683D-01 Coeff-Com: 0.325D+00 0.656D+00 Coeff: 0.189D-03-0.169D-02-0.512D-02-0.235D-01-0.193D-01 0.683D-01 Coeff: 0.325D+00 0.656D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.04D-06 DE=-4.27D-11 OVMax= 4.35D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84122733178 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84122733179 IErMin= 9 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 8.56D-13 BMatP= 6.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-04 0.153D-02-0.104D-02-0.113D-01-0.236D-01-0.568D-01 Coeff-Com: 0.199D-02 0.260D+00 0.829D+00 Coeff: -0.746D-04 0.153D-02-0.104D-02-0.113D-01-0.236D-01-0.568D-01 Coeff: 0.199D-02 0.260D+00 0.829D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=1.06D-06 DE= 1.27D-11 OVMax= 2.45D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84122733180 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84122733180 IErMin=10 ErrMin= 2.04D-08 ErrMax= 2.04D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 8.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.765D-04 0.118D-02 0.395D-03-0.244D-02-0.102D-01-0.451D-01 Coeff-Com: -0.485D-01 0.482D-01 0.464D+00 0.592D+00 Coeff: -0.765D-04 0.118D-02 0.395D-03-0.244D-02-0.102D-01-0.451D-01 Coeff: -0.485D-01 0.482D-01 0.464D+00 0.592D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=2.18D-07 DE=-2.05D-11 OVMax= 9.11D-07 SCF Done: E(UB+HF-LYP) = -1268.84122733 A.U. after 10 cycles Convg = 0.4850D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246186083157D+02 PE=-6.289052194987D+03 EE= 2.635590645009D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:15:58 2008, MaxMem= 1009254400 cpu: 675.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18503. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:16:17 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:16:28 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:17:41 2008, MaxMem= 1009254400 cpu: 250.0 (Enter /share/apps//g03/l716.exe) Dipole =-2.16526089D+00-4.58040831D-01 1.08379355D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038108 -0.000029426 0.000062764 2 6 -0.000034448 -0.000006498 -0.000065301 3 6 0.000048376 0.000038095 0.000023737 4 6 -0.000018983 -0.000012027 0.000022632 5 6 0.000004349 0.000019386 0.000020639 6 7 -0.000022817 -0.000165446 0.000002492 7 1 -0.000002006 -0.000011450 0.000008642 8 1 -0.000007491 -0.000017512 -0.000021532 9 1 -0.000006927 -0.000004883 0.000001797 10 1 0.000010959 0.000000698 0.000006567 11 1 0.000005157 -0.000003643 -0.000002290 12 47 0.000075519 0.000284213 -0.000156888 13 47 0.000034315 -0.000005755 0.000040439 14 47 0.000016587 -0.000136997 0.000049542 15 47 -0.000048381 -0.000012162 -0.000030529 16 47 -0.000031370 0.000024619 0.000010717 17 47 -0.000001999 -0.000013647 -0.000024134 18 47 0.000017269 0.000052435 0.000050706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284213 RMS 0.000059956 Leave Link 716 at Tue Jul 15 22:17:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066123 RMS 0.000020620 Search for a local minimum. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Trust test= 1.42D+00 RLast= 2.16D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00049 0.00184 0.00265 0.00309 0.00575 Eigenvalues --- 0.00967 0.01710 0.01831 0.01926 0.01997 Eigenvalues --- 0.02011 0.02029 0.02085 0.02138 0.02248 Eigenvalues --- 0.02919 0.03519 0.04963 0.06480 0.07093 Eigenvalues --- 0.07343 0.08329 0.09185 0.09619 0.11051 Eigenvalues --- 0.12391 0.14202 0.16001 0.16025 0.16060 Eigenvalues --- 0.16219 0.16317 0.21947 0.22009 0.22796 Eigenvalues --- 0.23319 0.25531 0.34931 0.34982 0.35184 Eigenvalues --- 0.35443 0.35887 0.41199 0.42444 0.44628 Eigenvalues --- 0.46117 0.51672 0.574931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.02220298D-07. Quartic linear search produced a step of 0.68315. Iteration 1 RMS(Cart)= 0.00209825 RMS(Int)= 0.00004473 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65139 -0.00001 0.00002 -0.00004 -0.00002 2.65137 R2 2.57486 0.00005 0.00002 0.00006 0.00008 2.57494 R3 2.05066 0.00002 0.00004 0.00002 0.00005 2.05071 R4 2.66193 0.00007 0.00005 0.00005 0.00010 2.66203 R5 2.05112 0.00001 0.00001 0.00001 0.00002 2.05114 R6 2.65754 -0.00001 0.00001 -0.00002 -0.00002 2.65752 R7 2.05328 0.00001 0.00002 0.00000 0.00002 2.05330 R8 2.65370 0.00002 -0.00002 0.00002 0.00001 2.65371 R9 2.05132 0.00001 0.00003 0.00001 0.00004 2.05135 R10 2.57339 0.00004 0.00007 0.00002 0.00009 2.57348 R11 2.05345 0.00001 0.00001 0.00001 0.00002 2.05347 R12 4.26172 0.00005 -0.00006 0.00036 0.00031 4.26203 R13 5.40551 -0.00005 -0.00127 -0.00060 -0.00187 5.40363 R14 5.10477 -0.00002 0.00082 -0.00020 0.00062 5.10539 R15 5.58770 -0.00005 -0.00057 -0.00078 -0.00135 5.58635 R16 5.29953 0.00001 -0.00057 0.00007 -0.00050 5.29903 R17 5.29107 -0.00004 0.00134 -0.00045 0.00089 5.29196 R18 5.16507 -0.00004 0.00101 -0.00039 0.00062 5.16569 R19 5.48288 0.00004 0.00055 0.00050 0.00106 5.48394 R20 5.29371 -0.00001 -0.00066 -0.00003 -0.00069 5.29301 R21 5.02978 0.00007 -0.00008 0.00049 0.00040 5.03018 A1 2.13156 -0.00001 0.00001 0.00000 0.00001 2.13157 A2 2.11725 0.00001 -0.00005 0.00004 0.00000 2.11725 A3 2.03437 -0.00001 0.00004 -0.00005 -0.00001 2.03436 A4 2.07545 0.00001 0.00001 0.00002 0.00003 2.07548 A5 2.08944 0.00000 -0.00002 0.00001 -0.00001 2.08943 A6 2.11829 -0.00001 0.00001 -0.00003 -0.00002 2.11828 A7 2.07498 0.00000 -0.00002 -0.00001 -0.00003 2.07495 A8 2.10345 0.00000 0.00004 -0.00001 0.00003 2.10348 A9 2.10476 0.00000 -0.00002 0.00002 0.00000 2.10476 A10 2.07824 0.00000 0.00000 0.00000 0.00000 2.07825 A11 2.12681 0.00000 0.00002 0.00002 0.00004 2.12684 A12 2.07813 0.00000 -0.00002 -0.00002 -0.00004 2.07809 A13 2.12897 0.00001 0.00004 0.00002 0.00006 2.12903 A14 2.10402 0.00000 -0.00003 0.00000 -0.00003 2.10399 A15 2.05020 -0.00001 -0.00001 -0.00003 -0.00003 2.05017 A16 2.07717 -0.00001 -0.00004 -0.00003 -0.00008 2.07709 A17 2.10804 0.00000 0.00003 -0.00001 0.00002 2.10806 A18 2.09795 0.00001 0.00002 0.00004 0.00006 2.09801 A19 2.11970 -0.00003 0.00092 -0.00014 0.00078 2.12048 A20 3.10789 0.00002 -0.00085 0.00004 -0.00082 3.10708 A21 2.07628 0.00002 -0.00115 0.00001 -0.00114 2.07514 A22 2.08681 0.00001 0.00027 0.00012 0.00039 2.08720 A23 2.22594 -0.00001 -0.00065 -0.00023 -0.00088 2.22506 A24 2.61205 -0.00002 -0.00044 -0.00041 -0.00085 2.61120 A25 1.79787 0.00000 0.00049 0.00015 0.00065 1.79852 A26 2.61911 0.00001 0.00060 0.00011 0.00071 2.61982 A27 2.58063 0.00000 -0.00088 -0.00008 -0.00095 2.57968 A28 2.44950 0.00005 0.00041 0.00008 0.00048 2.44998 A29 2.83336 -0.00004 -0.00084 -0.00004 -0.00090 2.83245 D1 0.00199 -0.00001 0.00007 -0.00037 -0.00030 0.00169 D2 -3.14103 0.00000 0.00002 -0.00019 -0.00017 -3.14120 D3 -3.13675 0.00000 -0.00002 -0.00016 -0.00018 -3.13693 D4 0.00342 0.00000 -0.00007 0.00002 -0.00005 0.00336 D5 -0.00223 0.00001 -0.00002 0.00032 0.00030 -0.00193 D6 3.13100 0.00001 0.00027 0.00046 0.00073 3.13173 D7 3.13664 0.00000 0.00007 0.00012 0.00019 3.13683 D8 -0.01332 0.00001 0.00035 0.00026 0.00062 -0.01270 D9 0.00006 0.00000 -0.00010 0.00019 0.00009 0.00015 D10 3.14092 0.00001 -0.00004 0.00023 0.00019 3.14111 D11 -3.14008 0.00000 -0.00006 0.00001 -0.00004 -3.14012 D12 0.00078 0.00000 0.00001 0.00005 0.00006 0.00084 D13 -0.00177 0.00001 0.00009 0.00002 0.00011 -0.00166 D14 3.14149 0.00001 0.00013 0.00000 0.00014 -3.14156 D15 3.14056 0.00000 0.00003 -0.00002 0.00001 3.14057 D16 0.00063 0.00000 0.00007 -0.00004 0.00003 0.00067 D17 0.00158 -0.00001 -0.00004 -0.00007 -0.00011 0.00147 D18 -3.14040 0.00000 0.00005 -0.00008 -0.00003 -3.14044 D19 3.14155 -0.00001 -0.00008 -0.00006 -0.00014 3.14142 D20 -0.00043 0.00000 0.00001 -0.00006 -0.00006 -0.00049 D21 0.00041 0.00000 0.00000 -0.00009 -0.00009 0.00032 D22 -3.13286 0.00000 -0.00028 -0.00024 -0.00052 -3.13338 D23 -3.14080 -0.00001 -0.00008 -0.00009 -0.00017 -3.14097 D24 0.00911 -0.00001 -0.00037 -0.00023 -0.00059 0.00852 D25 0.47217 0.00000 0.00278 -0.00076 0.00202 0.47418 D26 -2.71370 0.00001 0.00755 0.00506 0.01262 -2.70108 D27 -2.63904 -0.00001 0.00144 -0.00037 0.00108 -2.63796 D28 -2.67789 0.00000 0.00307 -0.00061 0.00245 -2.67544 D29 0.41943 0.00001 0.00784 0.00521 0.01305 0.43248 D30 0.49409 -0.00001 0.00173 -0.00022 0.00151 0.49560 D31 0.41869 0.00001 -0.00127 0.00014 -0.00114 0.41755 D32 -0.46361 -0.00002 -0.00205 -0.00056 -0.00262 -0.46623 D33 -2.69310 0.00000 -0.00260 0.00053 -0.00206 -2.69516 D34 2.70779 -0.00003 -0.00338 -0.00017 -0.00355 2.70424 D35 2.68380 -0.00001 0.00201 -0.00094 0.00107 2.68487 D36 -1.00466 -0.00001 -0.00158 -0.00094 -0.00251 -1.00717 D37 -0.43262 -0.00002 0.00269 0.00083 0.00351 -0.42910 D38 0.34282 0.00000 0.00508 0.00143 0.00650 0.34932 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011134 0.001800 NO RMS Displacement 0.002100 0.001200 NO Predicted change in Energy=-3.344553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:18:03 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956056 0.216799 -0.288039 2 6 0 0.780023 0.395530 1.092397 3 6 0 1.874054 0.825841 1.868494 4 6 0 3.106349 1.062116 1.233431 5 6 0 3.209578 0.860411 -0.152449 6 7 0 2.151267 0.444117 -0.901612 7 1 0 1.766758 0.973103 2.939666 8 1 0 0.138807 -0.109237 -0.923205 9 1 0 -0.189530 0.202593 1.540585 10 1 0 3.980506 1.394551 1.784532 11 1 0 4.150468 1.034683 -0.667390 12 47 0 2.388454 0.124022 -3.121514 13 47 0 0.171051 0.364847 -4.910858 14 47 0 2.763779 -0.273437 -5.767287 15 47 0 5.042676 -0.633284 -4.180060 16 47 0 7.505455 -1.753106 -3.788785 17 47 0 6.871295 0.479318 -2.220536 18 47 0 6.991679 2.411654 -0.393769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403045 0.000000 3 C 2.421629 1.408686 0.000000 4 C 2.766440 2.424050 1.406301 0.000000 5 C 2.347548 2.769204 2.422609 1.404281 0.000000 6 N 1.362599 2.420484 2.809991 2.419197 1.361826 7 H 3.412816 2.172474 1.086558 2.171098 3.414031 8 H 1.085187 2.174534 3.417460 3.850902 3.311180 9 H 2.157877 1.085417 2.180445 3.419933 3.853962 10 H 3.850967 3.423475 2.183489 1.085530 2.152099 11 H 3.319203 3.855550 3.414145 2.168883 1.086650 12 Ag 3.176312 4.518607 5.065307 4.512309 3.167311 13 Ag 4.691334 6.034141 7.005166 6.845030 5.667512 14 Ag 5.790540 7.172034 7.765641 7.135202 5.745498 15 Ag 5.707095 6.857658 6.982422 5.994132 4.670441 16 Ag 7.683122 8.583356 8.388590 7.245706 6.205478 17 Ag 6.228444 6.934417 6.466271 5.142408 4.222604 18 Ag 6.423185 6.697620 5.815731 4.423214 4.094982 6 7 8 9 10 6 N 0.000000 7 H 3.896549 0.000000 8 H 2.087261 4.329372 0.000000 9 H 3.391459 2.525506 2.505056 0.000000 10 H 3.385973 2.532318 4.934761 4.343901 0.000000 11 H 2.097721 4.323970 4.179404 4.939950 2.484011 12 Ag 2.255367 6.151858 3.154027 5.327977 5.312077 13 Ag 4.472314 8.034114 4.015865 6.463549 7.771775 14 Ag 4.956293 8.852059 5.512039 7.896432 7.828957 15 Ag 4.502139 8.000164 5.910132 7.797464 6.388793 16 Ag 6.467679 9.254021 8.073496 9.562412 7.307179 17 Ag 4.900966 7.275150 6.881559 8.004865 5.023433 18 Ag 5.249638 6.362469 7.321000 7.758314 3.853136 11 12 13 14 15 11 H 0.000000 12 Ag 3.155427 0.000000 13 Ag 5.855891 2.859480 0.000000 14 Ag 5.444542 2.701658 2.804125 0.000000 15 Ag 3.989611 2.956167 5.026237 2.800383 0.000000 16 Ag 5.363843 5.491134 7.716104 5.346716 2.733565 17 Ag 3.181759 4.586269 7.221095 5.478847 2.901976 18 Ag 3.169132 5.819238 8.432940 7.345716 5.235099 16 17 18 16 Ag 0.000000 17 Ag 2.800942 0.000000 18 Ag 5.397715 2.661859 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1365340 0.0753455 0.0537603 Leave Link 202 at Tue Jul 15 22:18:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.0177954137 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:18:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:18:41 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:18:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:19:03 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122610890 DIIS: error= 3.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122610890 IErMin= 1 ErrMin= 3.20D-05 ErrMax= 3.20D-05 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.13D-05 MaxDP=4.81D-04 OVMax= 3.95D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84122778918 Delta-E= -0.000001680288 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122778918 IErMin= 2 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 3.06D-08 BMatP= 2.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.106D+01 Coeff: -0.581D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=4.73D-05 DE=-1.68D-06 OVMax= 1.50D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122780656 Delta-E= -0.000000017372 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122780656 IErMin= 2 ErrMin= 4.00D-06 ErrMax= 4.15D-06 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-01 0.585D+00 0.455D+00 Coeff: -0.408D-01 0.585D+00 0.455D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.70D-07 MaxDP=2.77D-05 DE=-1.74D-08 OVMax= 6.16D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84122781637 Delta-E= -0.000000009813 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122781637 IErMin= 4 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 3.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-02 0.860D-01 0.185D+00 0.737D+00 Coeff: -0.798D-02 0.860D-01 0.185D+00 0.737D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=1.18D-05 DE=-9.81D-09 OVMax= 2.68D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84122781698 Delta-E= -0.000000000616 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122781698 IErMin= 5 ErrMin= 6.01D-07 ErrMax= 6.01D-07 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-03-0.251D-01 0.411D-01 0.412D+00 0.571D+00 Coeff: 0.676D-03-0.251D-01 0.411D-01 0.412D+00 0.571D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=7.83D-06 DE=-6.16D-10 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84122781721 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122781721 IErMin= 6 ErrMin= 2.54D-07 ErrMax= 2.54D-07 EMaxC= 1.00D-01 BMatC= 3.75D-11 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.229D-01-0.516D-03 0.117D+00 0.278D+00 0.627D+00 Coeff: 0.127D-02-0.229D-01-0.516D-03 0.117D+00 0.278D+00 0.627D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=2.83D-06 DE=-2.27D-10 OVMax= 6.15D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84122781724 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122781724 IErMin= 7 ErrMin= 8.07D-08 ErrMax= 8.07D-08 EMaxC= 1.00D-01 BMatC= 5.05D-12 BMatP= 3.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.323D-02-0.632D-02-0.381D-01-0.903D-02 0.233D+00 Coeff-Com: 0.824D+00 Coeff: 0.309D-03-0.323D-02-0.632D-02-0.381D-01-0.903D-02 0.233D+00 Coeff: 0.824D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=1.26D-06 DE=-2.64D-11 OVMax= 5.72D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122781724 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.45D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84122781724 IErMin= 7 ErrMin= 8.07D-08 ErrMax= 8.45D-08 EMaxC= 1.00D-01 BMatC= 2.32D-12 BMatP= 5.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-04 0.141D-02-0.381D-02-0.408D-01-0.502D-01 0.377D-01 Coeff-Com: 0.501D+00 0.554D+00 Coeff: 0.101D-04 0.141D-02-0.381D-02-0.408D-01-0.502D-01 0.377D-01 Coeff: 0.501D+00 0.554D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=6.99D-07 DE=-3.64D-12 OVMax= 2.33D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84122781724 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84122781724 IErMin= 9 ErrMin= 4.77D-08 ErrMax= 4.77D-08 EMaxC= 1.00D-01 BMatC= 6.59D-13 BMatP= 2.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-04 0.225D-02-0.729D-03-0.185D-01-0.383D-01-0.511D-01 Coeff-Com: 0.110D+00 0.381D+00 0.616D+00 Coeff: -0.998D-04 0.225D-02-0.729D-03-0.185D-01-0.383D-01-0.511D-01 Coeff: 0.110D+00 0.381D+00 0.616D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=4.61D-07 DE= 3.18D-12 OVMax= 1.33D-06 SCF Done: E(UB+HF-LYP) = -1268.84122782 A.U. after 9 cycles Convg = 0.8247D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246181263081D+02 PE=-6.289084161024D+03 EE= 2.635607011485D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:21:51 2008, MaxMem= 1009254400 cpu: 624.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:22:10 2008, MaxMem= 1009254400 cpu: 33.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:22:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:23:34 2008, MaxMem= 1009254400 cpu: 251.0 (Enter /share/apps//g03/l716.exe) Dipole =-2.16563367D+00-4.60219697D-01 1.08374464D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027580 -0.000007464 0.000031297 2 6 -0.000008699 -0.000011510 -0.000030898 3 6 0.000018714 0.000023841 0.000004621 4 6 -0.000009697 -0.000011156 0.000023038 5 6 -0.000004729 0.000006627 -0.000017304 6 7 -0.000019829 -0.000166227 0.000038604 7 1 -0.000006559 -0.000009413 -0.000000485 8 1 0.000005750 -0.000007731 -0.000010363 9 1 -0.000000889 -0.000005151 0.000000474 10 1 -0.000003276 0.000000039 0.000001012 11 1 -0.000003563 0.000000873 -0.000000564 12 47 0.000091598 0.000281161 -0.000132288 13 47 -0.000007466 -0.000001490 0.000025160 14 47 0.000048933 -0.000137734 0.000083381 15 47 -0.000022445 -0.000016501 -0.000043399 16 47 -0.000044487 0.000022784 -0.000004476 17 47 -0.000019489 -0.000001572 -0.000000470 18 47 0.000013713 0.000040625 0.000032658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281161 RMS 0.000057305 Leave Link 716 at Tue Jul 15 22:23:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062392 RMS 0.000015699 Search for a local minimum. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Trust test= 1.45D+00 RLast= 2.12D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00038 0.00152 0.00255 0.00301 0.00623 Eigenvalues --- 0.00975 0.01736 0.01888 0.01924 0.01997 Eigenvalues --- 0.02021 0.02029 0.02095 0.02132 0.02248 Eigenvalues --- 0.02924 0.03588 0.05185 0.06608 0.06841 Eigenvalues --- 0.07340 0.08306 0.09062 0.09549 0.09764 Eigenvalues --- 0.12514 0.14429 0.15996 0.16005 0.16085 Eigenvalues --- 0.16195 0.16362 0.21884 0.22010 0.22762 Eigenvalues --- 0.22944 0.24868 0.34931 0.34982 0.35184 Eigenvalues --- 0.35438 0.35943 0.41214 0.42447 0.44425 Eigenvalues --- 0.46075 0.51363 0.582041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.41416151D-07. Quartic linear search produced a step of 0.80274. Iteration 1 RMS(Cart)= 0.00177857 RMS(Int)= 0.00004473 Iteration 2 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65137 -0.00001 -0.00001 -0.00003 -0.00005 2.65132 R2 2.57494 0.00002 0.00007 0.00003 0.00009 2.57503 R3 2.05071 0.00000 0.00004 -0.00001 0.00003 2.05074 R4 2.66203 0.00002 0.00008 0.00001 0.00009 2.66212 R5 2.05114 0.00000 0.00001 0.00000 0.00001 2.05115 R6 2.65752 -0.00001 -0.00001 -0.00002 -0.00003 2.65749 R7 2.05330 0.00000 0.00002 -0.00001 0.00001 2.05331 R8 2.65371 0.00002 0.00000 0.00002 0.00002 2.65373 R9 2.05135 0.00000 0.00003 -0.00001 0.00002 2.05138 R10 2.57348 0.00000 0.00007 -0.00002 0.00005 2.57353 R11 2.05347 0.00000 0.00002 0.00000 0.00001 2.05349 R12 4.26203 0.00003 0.00025 0.00027 0.00052 4.26255 R13 5.40363 -0.00002 -0.00150 -0.00024 -0.00174 5.40189 R14 5.10539 -0.00004 0.00050 -0.00040 0.00010 5.10549 R15 5.58635 -0.00004 -0.00108 -0.00074 -0.00183 5.58452 R16 5.29903 0.00003 -0.00040 0.00034 -0.00007 5.29896 R17 5.29196 -0.00006 0.00071 -0.00058 0.00013 5.29209 R18 5.16569 -0.00006 0.00050 -0.00060 -0.00010 5.16559 R19 5.48394 0.00002 0.00085 0.00023 0.00109 5.48503 R20 5.29301 0.00001 -0.00055 0.00018 -0.00037 5.29264 R21 5.03018 0.00004 0.00032 0.00033 0.00065 5.03083 A1 2.13157 0.00000 0.00001 0.00001 0.00002 2.13159 A2 2.11725 0.00001 0.00000 0.00003 0.00003 2.11728 A3 2.03436 -0.00001 -0.00001 -0.00004 -0.00005 2.03432 A4 2.07548 0.00000 0.00002 0.00000 0.00003 2.07551 A5 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A6 2.11828 -0.00001 -0.00002 -0.00002 -0.00004 2.11824 A7 2.07495 0.00000 -0.00002 0.00000 -0.00002 2.07492 A8 2.10348 0.00000 0.00003 -0.00003 0.00000 2.10348 A9 2.10476 0.00000 0.00000 0.00003 0.00002 2.10478 A10 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A11 2.12684 0.00000 0.00003 0.00001 0.00004 2.12688 A12 2.07809 0.00000 -0.00003 -0.00001 -0.00004 2.07805 A13 2.12903 0.00000 0.00005 0.00000 0.00005 2.12908 A14 2.10399 0.00000 -0.00002 0.00001 -0.00002 2.10397 A15 2.05017 0.00000 -0.00002 -0.00001 -0.00003 2.05014 A16 2.07709 0.00000 -0.00006 -0.00001 -0.00007 2.07702 A17 2.10806 0.00001 0.00002 0.00005 0.00006 2.10812 A18 2.09801 0.00000 0.00005 -0.00004 0.00001 2.09802 A19 2.12048 -0.00002 0.00063 -0.00015 0.00048 2.12095 A20 3.10708 0.00000 -0.00066 0.00001 -0.00065 3.10643 A21 2.07514 0.00001 -0.00092 0.00000 -0.00092 2.07422 A22 2.08720 0.00001 0.00031 0.00013 0.00044 2.08764 A23 2.22506 0.00000 -0.00071 -0.00011 -0.00082 2.22424 A24 2.61120 -0.00001 -0.00068 -0.00001 -0.00069 2.61051 A25 1.79852 -0.00001 0.00052 -0.00002 0.00051 1.79903 A26 2.61982 0.00001 0.00057 0.00001 0.00057 2.62039 A27 2.57968 -0.00001 -0.00076 -0.00017 -0.00093 2.57875 A28 2.44998 0.00004 0.00038 0.00026 0.00063 2.45061 A29 2.83245 -0.00003 -0.00073 -0.00011 -0.00085 2.83160 D1 0.00169 0.00000 -0.00024 0.00015 -0.00009 0.00160 D2 -3.14120 0.00000 -0.00014 0.00007 -0.00006 -3.14126 D3 -3.13693 0.00000 -0.00015 -0.00001 -0.00016 -3.13709 D4 0.00336 0.00000 -0.00004 -0.00009 -0.00013 0.00323 D5 -0.00193 0.00000 0.00024 -0.00012 0.00012 -0.00181 D6 3.13173 0.00000 0.00059 0.00005 0.00064 3.13237 D7 3.13683 0.00000 0.00015 0.00004 0.00019 3.13702 D8 -0.01270 0.00000 0.00050 0.00021 0.00070 -0.01200 D9 0.00015 0.00000 0.00007 -0.00018 -0.00011 0.00004 D10 3.14111 0.00000 0.00015 0.00002 0.00017 3.14129 D11 -3.14012 0.00000 -0.00004 -0.00010 -0.00013 -3.14026 D12 0.00084 0.00000 0.00005 0.00010 0.00015 0.00099 D13 -0.00166 0.00001 0.00009 0.00018 0.00027 -0.00139 D14 -3.14156 0.00000 0.00011 0.00011 0.00022 -3.14134 D15 3.14057 0.00000 0.00001 -0.00002 -0.00002 3.14055 D16 0.00067 0.00000 0.00003 -0.00009 -0.00006 0.00060 D17 0.00147 0.00000 -0.00009 -0.00015 -0.00024 0.00123 D18 -3.14044 0.00000 -0.00003 -0.00012 -0.00015 -3.14059 D19 3.14142 0.00000 -0.00011 -0.00008 -0.00019 3.14122 D20 -0.00049 0.00000 -0.00005 -0.00006 -0.00010 -0.00060 D21 0.00032 0.00000 -0.00007 0.00012 0.00005 0.00037 D22 -3.13338 0.00000 -0.00042 -0.00005 -0.00047 -3.13385 D23 -3.14097 0.00000 -0.00014 0.00009 -0.00004 -3.14101 D24 0.00852 0.00000 -0.00048 -0.00008 -0.00056 0.00796 D25 0.47418 -0.00001 0.00162 -0.00069 0.00093 0.47511 D26 -2.70108 0.00001 0.01013 0.00572 0.01584 -2.68524 D27 -2.63796 -0.00001 0.00087 0.00000 0.00087 -2.63709 D28 -2.67544 0.00000 0.00197 -0.00051 0.00145 -2.67399 D29 0.43248 0.00001 0.01048 0.00589 0.01637 0.44884 D30 0.49560 0.00000 0.00121 0.00017 0.00139 0.49700 D31 0.41755 0.00000 -0.00091 -0.00037 -0.00128 0.41627 D32 -0.46623 -0.00001 -0.00211 -0.00050 -0.00262 -0.46885 D33 -2.69516 0.00000 -0.00165 0.00031 -0.00134 -2.69650 D34 2.70424 -0.00001 -0.00285 0.00018 -0.00267 2.70157 D35 2.68487 -0.00001 0.00086 -0.00037 0.00049 2.68536 D36 -1.00717 -0.00001 -0.00201 -0.00088 -0.00288 -1.01005 D37 -0.42910 -0.00002 0.00282 0.00018 0.00300 -0.42610 D38 0.34932 -0.00001 0.00522 0.00047 0.00568 0.35500 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009446 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-2.922542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:23:56 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956155 0.216085 -0.287995 2 6 0 0.780371 0.394918 1.092434 3 6 0 1.874517 0.825440 1.868337 4 6 0 3.106685 1.061671 1.233046 5 6 0 3.209627 0.860040 -0.152878 6 7 0 2.151228 0.443585 -0.901880 7 1 0 1.767425 0.972624 2.939546 8 1 0 0.138867 -0.110247 -0.922989 9 1 0 -0.189068 0.201889 1.540845 10 1 0 3.980995 1.394064 1.783956 11 1 0 4.150402 1.034422 -0.668006 12 47 0 2.387822 0.124477 -3.122267 13 47 0 0.171941 0.368134 -4.911639 14 47 0 2.763854 -0.273505 -5.767915 15 47 0 5.041328 -0.634415 -4.178766 16 47 0 7.503029 -1.755178 -3.783786 17 47 0 6.871206 0.482002 -2.221735 18 47 0 6.992342 2.414517 -0.394708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403021 0.000000 3 C 2.421666 1.408733 0.000000 4 C 2.766470 2.424060 1.406285 0.000000 5 C 2.347566 2.769192 2.422607 1.404292 0.000000 6 N 1.362648 2.420518 2.810068 2.419263 1.361854 7 H 3.412848 2.172520 1.086564 2.171104 3.414046 8 H 1.085205 2.174545 3.417526 3.850951 3.311207 9 H 2.157869 1.085424 2.180469 3.419935 3.853957 10 H 3.851008 3.423519 2.183507 1.085543 2.152095 11 H 3.319231 3.855545 3.414142 2.168890 1.086657 12 Ag 3.176658 4.518932 5.065664 4.512632 3.167600 13 Ag 4.692142 6.034882 7.005424 6.844770 5.667038 14 Ag 5.791113 7.172543 7.766012 7.135382 5.745631 15 Ag 5.705268 6.855716 6.980496 5.992267 4.668651 16 Ag 7.679061 8.578727 8.383688 7.240930 6.201303 17 Ag 6.228794 6.934664 6.466339 5.142289 4.222587 18 Ag 6.424954 6.699175 5.817101 4.424715 4.096805 6 7 8 9 10 6 N 0.000000 7 H 3.896632 0.000000 8 H 2.087289 4.329432 0.000000 9 H 3.391505 2.525522 2.505084 0.000000 10 H 3.386025 2.532369 4.934820 4.343939 0.000000 11 H 2.097733 4.323984 4.179438 4.939953 2.483980 12 Ag 2.255643 6.152221 3.154318 5.328318 5.312351 13 Ag 4.472297 8.034432 4.017372 6.464714 7.771256 14 Ag 4.956594 8.852434 5.512760 7.897070 7.828982 15 Ag 4.500306 7.998212 5.908382 7.795538 6.386947 16 Ag 6.463877 9.248851 8.069749 9.557728 7.302205 17 Ag 4.901192 7.275171 6.881997 8.005182 5.023020 18 Ag 5.251493 6.363651 7.322816 7.759815 3.854362 11 12 13 14 15 11 H 0.000000 12 Ag 3.155644 0.000000 13 Ag 5.854957 2.858558 0.000000 14 Ag 5.444470 2.701711 2.804090 0.000000 15 Ag 3.988008 2.955199 5.025250 2.800453 0.000000 16 Ag 5.360043 5.489631 7.715267 5.347139 2.733512 17 Ag 3.181511 4.586884 7.220021 5.478733 2.902552 18 Ag 3.171115 5.821122 8.432569 7.346899 5.236558 16 17 18 16 Ag 0.000000 17 Ag 2.800746 0.000000 18 Ag 5.397501 2.662202 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1365487 0.0753226 0.0537776 Leave Link 202 at Tue Jul 15 22:24:07 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.0469613787 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:24:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:24:34 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:24:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:24:56 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122718388 DIIS: error= 1.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122718388 IErMin= 1 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=4.11D-04 OVMax= 3.87D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84122822215 Delta-E= -0.000001038271 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122822215 IErMin= 2 ErrMin= 3.03D-06 ErrMax= 3.03D-06 EMaxC= 1.00D-01 BMatC= 1.91D-08 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-01 0.105D+01 Coeff: -0.492D-01 0.105D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=4.42D-05 DE=-1.04D-06 OVMax= 1.41D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122822979 Delta-E= -0.000000007637 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122822979 IErMin= 2 ErrMin= 3.03D-06 ErrMax= 6.04D-06 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-01 0.630D+00 0.410D+00 Coeff: -0.401D-01 0.630D+00 0.410D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.21D-07 MaxDP=2.91D-05 DE=-7.64D-09 OVMax= 6.96D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84122823959 Delta-E= -0.000000009801 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122823959 IErMin= 4 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.132D+00 0.183D+00 0.695D+00 Coeff: -0.105D-01 0.132D+00 0.183D+00 0.695D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=6.57D-06 DE=-9.80D-09 OVMax= 2.86D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84122824000 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122824000 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02-0.386D-02 0.575D-01 0.437D+00 0.510D+00 Coeff: -0.112D-02-0.386D-02 0.575D-01 0.437D+00 0.510D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=3.22D-06 DE=-4.07D-10 OVMax= 9.90D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.84122824014 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122824014 IErMin= 6 ErrMin= 3.95D-07 ErrMax= 3.95D-07 EMaxC= 1.00D-01 BMatC= 7.42D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.303D-01 0.542D-02 0.168D+00 0.318D+00 0.537D+00 Coeff: 0.138D-02-0.303D-01 0.542D-02 0.168D+00 0.318D+00 0.537D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=2.87D-06 DE=-1.40D-10 OVMax= 6.17D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84122824020 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 9.01D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122824020 IErMin= 7 ErrMin= 9.01D-08 ErrMax= 9.01D-08 EMaxC= 1.00D-01 BMatC= 5.57D-12 BMatP= 7.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03-0.988D-02-0.438D-02 0.690D-02 0.416D-01 0.209D+00 Coeff-Com: 0.756D+00 Coeff: 0.599D-03-0.988D-02-0.438D-02 0.690D-02 0.416D-01 0.209D+00 Coeff: 0.756D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=1.67D-06 DE=-6.05D-11 OVMax= 4.45D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122824019 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.84122824020 IErMin= 8 ErrMin= 6.02D-08 ErrMax= 6.02D-08 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 5.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-06 0.221D-02-0.372D-02-0.410D-01-0.645D-01-0.309D-01 Coeff-Com: 0.457D+00 0.681D+00 Coeff: -0.318D-06 0.221D-02-0.372D-02-0.410D-01-0.645D-01-0.309D-01 Coeff: 0.457D+00 0.681D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=8.56D-07 DE= 1.05D-11 OVMax= 3.18D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84122824019 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1268.84122824020 IErMin= 9 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 2.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.254D-02-0.367D-03-0.169D-01-0.354D-01-0.538D-01 Coeff-Com: 0.583D-01 0.272D+00 0.774D+00 Coeff: -0.100D-03 0.254D-02-0.367D-03-0.169D-01-0.354D-01-0.538D-01 Coeff: 0.583D-01 0.272D+00 0.774D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=4.75D-07 DE=-6.37D-12 OVMax= 1.34D-06 SCF Done: E(UB+HF-LYP) = -1268.84122824 A.U. after 9 cycles Convg = 0.7314D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246177836900D+02 PE=-6.289142190972D+03 EE= 2.635636217663D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:27:43 2008, MaxMem= 1009254400 cpu: 623.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:28:02 2008, MaxMem= 1009254400 cpu: 33.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:28:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:29:27 2008, MaxMem= 1009254400 cpu: 249.4 (Enter /share/apps//g03/l716.exe) Dipole =-2.16568972D+00-4.62189017D-01 1.08376671D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002609 -0.000010179 -0.000011510 2 6 0.000006741 0.000002029 0.000004972 3 6 -0.000003688 -0.000012144 -0.000007247 4 6 -0.000000016 0.000003156 0.000015217 5 6 -0.000006596 -0.000011384 -0.000040264 6 7 -0.000028213 -0.000150346 0.000056321 7 1 -0.000008491 -0.000003137 -0.000006321 8 1 0.000011466 0.000001806 -0.000001099 9 1 0.000002287 -0.000004946 -0.000002448 10 1 -0.000014068 0.000002573 -0.000001398 11 1 -0.000007773 0.000003435 0.000001441 12 47 0.000092856 0.000279284 -0.000073121 13 47 -0.000038923 0.000002164 0.000007070 14 47 0.000056255 -0.000136888 0.000085621 15 47 0.000004783 -0.000013369 -0.000049212 16 47 -0.000036316 0.000016472 -0.000010432 17 47 -0.000033046 0.000015535 0.000026620 18 47 0.000005349 0.000015937 0.000005791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279284 RMS 0.000054291 Leave Link 716 at Tue Jul 15 22:29:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059072 RMS 0.000013899 Search for a local minimum. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Trust test= 1.45D+00 RLast= 2.46D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00128 0.00248 0.00297 0.00663 Eigenvalues --- 0.00990 0.01754 0.01911 0.01935 0.02005 Eigenvalues --- 0.02019 0.02058 0.02084 0.02141 0.02305 Eigenvalues --- 0.03001 0.03659 0.04776 0.05445 0.06738 Eigenvalues --- 0.07337 0.08278 0.08620 0.09373 0.09912 Eigenvalues --- 0.12605 0.15158 0.15991 0.16003 0.16108 Eigenvalues --- 0.16195 0.16427 0.22004 0.22162 0.22565 Eigenvalues --- 0.22801 0.26203 0.34931 0.34983 0.35184 Eigenvalues --- 0.35441 0.35956 0.41192 0.42428 0.44595 Eigenvalues --- 0.46055 0.51802 0.588641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.24455815D-07. Quartic linear search produced a step of 0.81014. Iteration 1 RMS(Cart)= 0.00136041 RMS(Int)= 0.00003681 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65132 0.00000 -0.00004 -0.00002 -0.00006 2.65127 R2 2.57503 -0.00001 0.00008 -0.00001 0.00007 2.57510 R3 2.05074 -0.00001 0.00003 -0.00002 0.00000 2.05075 R4 2.66212 -0.00001 0.00007 -0.00003 0.00004 2.66216 R5 2.05115 0.00000 0.00001 -0.00001 0.00000 2.05116 R6 2.65749 0.00000 -0.00002 -0.00001 -0.00003 2.65746 R7 2.05331 0.00000 0.00001 -0.00001 0.00000 2.05331 R8 2.65373 0.00001 0.00002 0.00001 0.00003 2.65376 R9 2.05138 -0.00001 0.00002 -0.00002 0.00000 2.05138 R10 2.57353 -0.00003 0.00004 -0.00004 0.00000 2.57354 R11 2.05349 -0.00001 0.00001 -0.00001 0.00000 2.05349 R12 4.26255 0.00000 0.00042 0.00013 0.00055 4.26310 R13 5.40189 0.00000 -0.00141 0.00009 -0.00132 5.40057 R14 5.10549 -0.00004 0.00008 -0.00046 -0.00038 5.10511 R15 5.58452 -0.00003 -0.00148 -0.00062 -0.00211 5.58241 R16 5.29896 0.00004 -0.00005 0.00048 0.00043 5.29939 R17 5.29209 -0.00006 0.00011 -0.00054 -0.00043 5.29166 R18 5.16559 -0.00006 -0.00008 -0.00060 -0.00068 5.16491 R19 5.48503 0.00000 0.00088 0.00001 0.00089 5.48592 R20 5.29264 0.00002 -0.00030 0.00027 -0.00003 5.29261 R21 5.03083 0.00001 0.00053 0.00011 0.00064 5.03147 A1 2.13159 0.00000 0.00001 0.00000 0.00002 2.13160 A2 2.11728 0.00001 0.00003 0.00002 0.00005 2.11733 A3 2.03432 0.00000 -0.00004 -0.00003 -0.00006 2.03425 A4 2.07551 0.00000 0.00002 -0.00001 0.00002 2.07552 A5 2.08944 0.00000 0.00001 0.00002 0.00003 2.08947 A6 2.11824 0.00000 -0.00003 -0.00001 -0.00004 2.11819 A7 2.07492 0.00000 -0.00002 0.00001 -0.00001 2.07491 A8 2.10348 -0.00001 0.00000 -0.00003 -0.00003 2.10345 A9 2.10478 0.00000 0.00002 0.00002 0.00004 2.10483 A10 2.07825 0.00000 0.00000 0.00000 0.00000 2.07825 A11 2.12688 0.00000 0.00003 0.00000 0.00003 2.12691 A12 2.07805 0.00001 -0.00003 0.00000 -0.00003 2.07802 A13 2.12908 -0.00001 0.00004 -0.00001 0.00002 2.12910 A14 2.10397 0.00001 -0.00001 0.00001 -0.00001 2.10396 A15 2.05014 0.00000 -0.00003 0.00001 -0.00002 2.05012 A16 2.07702 0.00001 -0.00006 0.00001 -0.00004 2.07698 A17 2.10812 0.00000 0.00005 0.00006 0.00011 2.10823 A18 2.09802 -0.00002 0.00001 -0.00007 -0.00006 2.09796 A19 2.12095 0.00000 0.00039 -0.00022 0.00016 2.12111 A20 3.10643 -0.00001 -0.00052 0.00008 -0.00045 3.10598 A21 2.07422 -0.00001 -0.00074 0.00007 -0.00067 2.07355 A22 2.08764 0.00001 0.00036 0.00013 0.00049 2.08813 A23 2.22424 0.00001 -0.00066 -0.00003 -0.00069 2.22354 A24 2.61051 -0.00001 -0.00056 0.00038 -0.00018 2.61033 A25 1.79903 -0.00002 0.00041 -0.00024 0.00018 1.79921 A26 2.62039 0.00001 0.00046 -0.00007 0.00039 2.62078 A27 2.57875 -0.00002 -0.00075 -0.00020 -0.00095 2.57781 A28 2.45061 0.00002 0.00051 0.00039 0.00089 2.45150 A29 2.83160 -0.00001 -0.00069 -0.00016 -0.00086 2.83074 D1 0.00160 0.00000 -0.00007 -0.00021 -0.00028 0.00132 D2 -3.14126 0.00000 -0.00005 -0.00010 -0.00015 -3.14141 D3 -3.13709 0.00000 -0.00013 -0.00003 -0.00016 -3.13725 D4 0.00323 0.00000 -0.00011 0.00008 -0.00003 0.00320 D5 -0.00181 0.00000 0.00010 0.00014 0.00023 -0.00157 D6 3.13237 0.00000 0.00052 0.00002 0.00054 3.13291 D7 3.13702 0.00000 0.00015 -0.00003 0.00012 3.13714 D8 -0.01200 0.00000 0.00057 -0.00014 0.00043 -0.01157 D9 0.00004 0.00000 -0.00009 0.00018 0.00009 0.00014 D10 3.14129 0.00000 0.00014 0.00008 0.00022 3.14151 D11 -3.14026 0.00000 -0.00011 0.00007 -0.00004 -3.14029 D12 0.00099 0.00000 0.00012 -0.00003 0.00009 0.00108 D13 -0.00139 0.00000 0.00022 -0.00009 0.00012 -0.00127 D14 -3.14134 0.00000 0.00018 -0.00010 0.00008 -3.14126 D15 3.14055 0.00000 -0.00001 0.00001 -0.00001 3.14054 D16 0.00060 0.00000 -0.00005 0.00000 -0.00005 0.00055 D17 0.00123 0.00000 -0.00020 0.00002 -0.00017 0.00106 D18 -3.14059 0.00000 -0.00012 0.00004 -0.00008 -3.14067 D19 3.14122 0.00000 -0.00016 0.00003 -0.00013 3.14109 D20 -0.00060 0.00000 -0.00008 0.00004 -0.00004 -0.00063 D21 0.00037 0.00000 0.00004 -0.00004 -0.00001 0.00036 D22 -3.13385 0.00000 -0.00038 0.00007 -0.00031 -3.13416 D23 -3.14101 0.00000 -0.00003 -0.00006 -0.00009 -3.14110 D24 0.00796 0.00000 -0.00045 0.00005 -0.00040 0.00756 D25 0.47511 -0.00001 0.00075 -0.00039 0.00036 0.47547 D26 -2.68524 0.00001 0.01284 0.00644 0.01927 -2.66596 D27 -2.63709 0.00000 0.00071 0.00053 0.00125 -2.63584 D28 -2.67399 -0.00001 0.00117 -0.00050 0.00067 -2.67333 D29 0.44884 0.00001 0.01326 0.00632 0.01958 0.46843 D30 0.49700 0.00000 0.00113 0.00042 0.00156 0.49855 D31 0.41627 -0.00001 -0.00104 -0.00094 -0.00198 0.41428 D32 -0.46885 0.00000 -0.00212 -0.00030 -0.00244 -0.47129 D33 -2.69650 0.00000 -0.00108 -0.00003 -0.00111 -2.69761 D34 2.70157 0.00001 -0.00217 0.00061 -0.00156 2.70001 D35 2.68536 -0.00001 0.00040 0.00032 0.00072 2.68608 D36 -1.01005 0.00001 -0.00233 -0.00051 -0.00283 -1.01288 D37 -0.42610 0.00000 0.00243 -0.00031 0.00212 -0.42398 D38 0.35500 -0.00002 0.00460 -0.00051 0.00410 0.35910 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006754 0.001800 NO RMS Displacement 0.001363 0.001200 NO Predicted change in Energy=-2.716426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:29:48 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956306 0.215542 -0.288050 2 6 0 0.780647 0.394385 1.092364 3 6 0 1.874849 0.824983 1.868187 4 6 0 3.106901 1.061376 1.232768 5 6 0 3.209661 0.859975 -0.153218 6 7 0 2.151247 0.443402 -0.902138 7 1 0 1.767859 0.971969 2.939433 8 1 0 0.139042 -0.110986 -0.922979 9 1 0 -0.188697 0.201203 1.540919 10 1 0 3.981278 1.393761 1.783577 11 1 0 4.150340 1.034562 -0.668455 12 47 0 2.387610 0.125268 -3.122984 13 47 0 0.172465 0.370194 -4.911978 14 47 0 2.764125 -0.273468 -5.768244 15 47 0 5.040047 -0.635680 -4.177572 16 47 0 7.500852 -1.756691 -3.780212 17 47 0 6.870701 0.483856 -2.222348 18 47 0 6.993492 2.416872 -0.395468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402991 0.000000 3 C 2.421672 1.408756 0.000000 4 C 2.766475 2.424056 1.406268 0.000000 5 C 2.347570 2.769180 2.422607 1.404308 0.000000 6 N 1.362685 2.420535 2.810106 2.419295 1.361856 7 H 3.412835 2.172522 1.086563 2.171113 3.414063 8 H 1.085208 2.174550 3.417554 3.850956 3.311192 9 H 2.157861 1.085425 2.180465 3.419915 3.853948 10 H 3.851013 3.423531 2.183508 1.085544 2.152092 11 H 3.319241 3.855534 3.414137 2.168902 1.086659 12 Ag 3.177048 4.519283 5.065996 4.512899 3.167818 13 Ag 4.692444 6.035113 7.005396 6.844454 5.666589 14 Ag 5.791362 7.172738 7.766111 7.135368 5.745582 15 Ag 5.703500 6.853886 6.978769 5.990729 4.667197 16 Ag 7.675675 8.574980 8.379818 7.237283 6.198092 17 Ag 6.228448 6.934268 6.465862 5.141745 4.222082 18 Ag 6.426898 6.701011 5.818827 4.426524 4.098780 6 7 8 9 10 6 N 0.000000 7 H 3.896669 0.000000 8 H 2.087283 4.329441 0.000000 9 H 3.391538 2.525476 2.505129 0.000000 10 H 3.386039 2.532417 4.934824 4.343935 0.000000 11 H 2.097725 4.324001 4.179423 4.939946 2.483963 12 Ag 2.255934 6.152552 3.154663 5.328707 5.312551 13 Ag 4.472108 8.034429 4.018054 6.465204 7.770791 14 Ag 4.956664 8.852531 5.513080 7.897363 7.828865 15 Ag 4.498672 7.996468 5.906567 7.793669 6.385525 16 Ag 6.460804 9.244804 8.066497 9.553897 7.298527 17 Ag 4.900799 7.274697 6.881673 8.004821 5.022362 18 Ag 5.253440 6.365261 7.324740 7.761612 3.855960 11 12 13 14 15 11 H 0.000000 12 Ag 3.155748 0.000000 13 Ag 5.854259 2.857858 0.000000 14 Ag 5.444298 2.701510 2.804317 0.000000 15 Ag 3.986877 2.954085 5.024389 2.800224 0.000000 16 Ag 5.357243 5.488074 7.714259 5.346850 2.733152 17 Ag 3.180915 4.586702 7.218960 5.478219 2.903025 18 Ag 3.173140 5.822795 8.432921 7.347938 5.238161 16 17 18 16 Ag 0.000000 17 Ag 2.800728 0.000000 18 Ag 5.397455 2.662539 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1365678 0.0753065 0.0537922 Leave Link 202 at Tue Jul 15 22:29:59 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.1023573276 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:30:10 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:30:26 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:30:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:30:48 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122798790 DIIS: error= 1.67D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122798790 IErMin= 1 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 7.97D-07 BMatP= 7.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.82D-04 OVMax= 3.30D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84122862336 Delta-E= -0.000000635461 Rises=F Damp=F DIIS: error= 3.74D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122862336 IErMin= 2 ErrMin= 3.74D-06 ErrMax= 3.74D-06 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 7.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-01 0.104D+01 Coeff: -0.415D-01 0.104D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=4.55D-05 DE=-6.35D-07 OVMax= 1.16D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122862606 Delta-E= -0.000000002698 Rises=F Damp=F DIIS: error= 7.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122862606 IErMin= 2 ErrMin= 3.74D-06 ErrMax= 7.08D-06 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-01 0.633D+00 0.407D+00 Coeff: -0.401D-01 0.633D+00 0.407D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=2.89D-05 DE=-2.70D-09 OVMax= 7.09D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84122863563 Delta-E= -0.000000009567 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122863563 IErMin= 4 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.189D+00 0.206D+00 0.620D+00 Coeff: -0.145D-01 0.189D+00 0.206D+00 0.620D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=6.16D-06 DE=-9.57D-09 OVMax= 2.40D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84122863601 Delta-E= -0.000000000379 Rises=F Damp=F DIIS: error= 8.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122863601 IErMin= 5 ErrMin= 8.12D-07 ErrMax= 8.12D-07 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.289D-01 0.669D-01 0.349D+00 0.558D+00 Coeff: -0.338D-02 0.289D-01 0.669D-01 0.349D+00 0.558D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=3.90D-06 DE=-3.79D-10 OVMax= 8.86D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.84122863609 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 4.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122863609 IErMin= 6 ErrMin= 4.48D-07 ErrMax= 4.48D-07 EMaxC= 1.00D-01 BMatC= 9.09D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-03-0.234D-01 0.769D-02 0.133D+00 0.384D+00 0.498D+00 Coeff: 0.816D-03-0.234D-01 0.769D-02 0.133D+00 0.384D+00 0.498D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.90D-08 MaxDP=1.51D-06 DE=-8.78D-11 OVMax= 5.13D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84122863613 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 4.67D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122863613 IErMin= 7 ErrMin= 4.67D-08 ErrMax= 4.67D-08 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 9.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-03-0.101D-01-0.420D-02 0.792D-02 0.675D-01 0.160D+00 Coeff-Com: 0.778D+00 Coeff: 0.577D-03-0.101D-01-0.420D-02 0.792D-02 0.675D-01 0.160D+00 Coeff: 0.778D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=1.04D-06 DE=-3.77D-11 OVMax= 3.21D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122863614 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84122863614 IErMin= 8 ErrMin= 2.68D-08 ErrMax= 2.68D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.531D-03-0.339D-02-0.224D-01-0.459D-01-0.194D-01 Coeff-Com: 0.427D+00 0.665D+00 Coeff: 0.136D-03-0.531D-03-0.339D-02-0.224D-01-0.459D-01-0.194D-01 Coeff: 0.427D+00 0.665D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=4.98D-07 DE=-5.00D-12 OVMax= 1.68D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84122863614 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84122863614 IErMin= 9 ErrMin= 1.26D-08 ErrMax= 1.26D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-04 0.221D-02-0.262D-03-0.123D-01-0.402D-01-0.453D-01 Coeff-Com: 0.345D-01 0.348D+00 0.713D+00 Coeff: -0.730D-04 0.221D-02-0.262D-03-0.123D-01-0.402D-01-0.453D-01 Coeff: 0.345D-01 0.348D+00 0.713D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.72D-09 MaxDP=3.67D-07 DE=-4.55D-13 OVMax= 1.06D-06 SCF Done: E(UB+HF-LYP) = -1268.84122864 A.U. after 9 cycles Convg = 0.5717D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246176817782D+02 PE=-6.289252723541D+03 EE= 2.635691455799D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:33:36 2008, MaxMem= 1009254400 cpu: 623.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:33:55 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:34:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:35:19 2008, MaxMem= 1009254400 cpu: 250.9 (Enter /share/apps//g03/l716.exe) Dipole =-2.16530545D+00-4.63536131D-01 1.08362546D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014673 0.000008684 -0.000057046 2 6 0.000016821 -0.000006527 0.000035309 3 6 -0.000020503 -0.000025392 -0.000013604 4 6 0.000010582 0.000010168 0.000004616 5 6 -0.000004259 -0.000018982 -0.000042913 6 7 -0.000035321 -0.000151086 0.000055918 7 1 -0.000007056 0.000003377 -0.000006759 8 1 0.000009129 0.000004370 0.000003791 9 1 0.000002209 -0.000006670 -0.000005324 10 1 -0.000016852 0.000003996 0.000000393 11 1 -0.000008006 0.000008613 0.000002330 12 47 0.000079046 0.000277380 0.000003057 13 47 -0.000052755 0.000004074 -0.000011224 14 47 0.000039804 -0.000134625 0.000062657 15 47 0.000029125 -0.000004045 -0.000051509 16 47 -0.000012861 0.000007121 -0.000007180 17 47 -0.000038664 0.000030962 0.000047759 18 47 -0.000005111 -0.000011418 -0.000020272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277380 RMS 0.000053682 Leave Link 716 at Tue Jul 15 22:35:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041436 RMS 0.000015950 Search for a local minimum. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Trust test= 1.46D+00 RLast= 2.86D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00116 0.00244 0.00297 0.00632 Eigenvalues --- 0.00965 0.01725 0.01841 0.01928 0.02001 Eigenvalues --- 0.02022 0.02046 0.02105 0.02138 0.02415 Eigenvalues --- 0.03162 0.03478 0.04061 0.05501 0.06827 Eigenvalues --- 0.07338 0.08298 0.08772 0.09394 0.10124 Eigenvalues --- 0.12644 0.15554 0.16001 0.16009 0.16096 Eigenvalues --- 0.16274 0.16621 0.22006 0.22167 0.22681 Eigenvalues --- 0.22851 0.28319 0.34932 0.34984 0.35184 Eigenvalues --- 0.35460 0.35907 0.41179 0.42466 0.44892 Eigenvalues --- 0.46066 0.52609 0.580631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18609791D-07. Quartic linear search produced a step of 0.86612. Iteration 1 RMS(Cart)= 0.00119220 RMS(Int)= 0.00002682 Iteration 2 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65127 0.00001 -0.00005 0.00000 -0.00005 2.65122 R2 2.57510 -0.00004 0.00006 -0.00003 0.00003 2.57513 R3 2.05075 -0.00001 0.00000 -0.00003 -0.00002 2.05072 R4 2.66216 -0.00003 0.00004 -0.00005 -0.00001 2.66215 R5 2.05116 0.00000 0.00000 -0.00001 -0.00001 2.05115 R6 2.65746 0.00000 -0.00003 0.00000 -0.00003 2.65743 R7 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05329 R8 2.65376 0.00000 0.00003 0.00000 0.00003 2.65378 R9 2.05138 -0.00001 0.00000 -0.00002 -0.00002 2.05136 R10 2.57354 -0.00003 0.00000 -0.00004 -0.00004 2.57350 R11 2.05349 -0.00001 0.00000 -0.00001 -0.00001 2.05348 R12 4.26310 -0.00003 0.00048 -0.00006 0.00042 4.26352 R13 5.40057 0.00003 -0.00114 0.00025 -0.00089 5.39968 R14 5.10511 -0.00002 -0.00033 -0.00033 -0.00066 5.10446 R15 5.58241 -0.00001 -0.00182 -0.00035 -0.00218 5.58024 R16 5.29939 0.00004 0.00037 0.00049 0.00086 5.30025 R17 5.29166 -0.00004 -0.00037 -0.00031 -0.00069 5.29097 R18 5.16491 -0.00003 -0.00059 -0.00035 -0.00094 5.16397 R19 5.48592 -0.00003 0.00077 -0.00016 0.00061 5.48653 R20 5.29261 0.00003 -0.00003 0.00024 0.00021 5.29282 R21 5.03147 -0.00003 0.00055 -0.00013 0.00043 5.03190 A1 2.13160 -0.00001 0.00001 0.00000 0.00001 2.13161 A2 2.11733 0.00000 0.00004 0.00000 0.00005 2.11737 A3 2.03425 0.00000 -0.00006 0.00000 -0.00006 2.03419 A4 2.07552 0.00000 0.00001 -0.00001 0.00000 2.07552 A5 2.08947 0.00000 0.00002 0.00001 0.00003 2.08950 A6 2.11819 0.00000 -0.00004 0.00000 -0.00004 2.11816 A7 2.07491 0.00000 -0.00001 0.00001 0.00000 2.07491 A8 2.10345 0.00000 -0.00003 -0.00002 -0.00005 2.10340 A9 2.10483 0.00000 0.00004 0.00001 0.00005 2.10487 A10 2.07825 -0.00001 0.00000 0.00000 0.00000 2.07825 A11 2.12691 0.00000 0.00002 -0.00001 0.00001 2.12692 A12 2.07802 0.00001 -0.00003 0.00001 -0.00001 2.07801 A13 2.12910 -0.00001 0.00002 -0.00002 0.00000 2.12910 A14 2.10396 0.00001 -0.00001 0.00001 0.00000 2.10397 A15 2.05012 0.00000 -0.00002 0.00002 0.00000 2.05012 A16 2.07698 0.00002 -0.00004 0.00003 -0.00001 2.07697 A17 2.10823 0.00000 0.00009 0.00002 0.00011 2.10834 A18 2.09796 -0.00002 -0.00005 -0.00005 -0.00010 2.09785 A19 2.12111 0.00002 0.00014 -0.00024 -0.00010 2.12101 A20 3.10598 -0.00003 -0.00039 0.00013 -0.00027 3.10571 A21 2.07355 -0.00002 -0.00058 0.00012 -0.00046 2.07309 A22 2.08813 0.00000 0.00042 0.00011 0.00053 2.08865 A23 2.22354 0.00001 -0.00060 0.00002 -0.00058 2.22296 A24 2.61033 -0.00001 -0.00015 0.00041 0.00025 2.61058 A25 1.79921 -0.00003 0.00016 -0.00037 -0.00021 1.79900 A26 2.62078 0.00002 0.00034 -0.00004 0.00029 2.62107 A27 2.57781 -0.00002 -0.00082 -0.00014 -0.00095 2.57685 A28 2.45150 0.00000 0.00077 0.00037 0.00114 2.45264 A29 2.83074 0.00001 -0.00074 -0.00017 -0.00091 2.82983 D1 0.00132 0.00001 -0.00024 0.00028 0.00004 0.00136 D2 -3.14141 0.00000 -0.00013 0.00015 0.00003 -3.14139 D3 -3.13725 0.00000 -0.00014 0.00010 -0.00004 -3.13730 D4 0.00320 0.00000 -0.00003 -0.00003 -0.00006 0.00314 D5 -0.00157 -0.00001 0.00020 -0.00022 -0.00002 -0.00159 D6 3.13291 -0.00001 0.00047 -0.00029 0.00018 3.13309 D7 3.13714 0.00000 0.00011 -0.00005 0.00006 3.13720 D8 -0.01157 0.00000 0.00037 -0.00011 0.00026 -0.01131 D9 0.00014 0.00000 0.00008 -0.00018 -0.00010 0.00004 D10 3.14151 -0.00001 0.00019 -0.00012 0.00007 3.14158 D11 -3.14029 0.00000 -0.00003 -0.00005 -0.00008 -3.14038 D12 0.00108 0.00000 0.00008 0.00001 0.00009 0.00116 D13 -0.00127 -0.00001 0.00011 0.00004 0.00014 -0.00113 D14 -3.14126 -0.00001 0.00007 0.00003 0.00010 -3.14117 D15 3.14054 0.00000 -0.00001 -0.00003 -0.00003 3.14051 D16 0.00055 0.00000 -0.00004 -0.00003 -0.00008 0.00048 D17 0.00106 0.00001 -0.00015 0.00002 -0.00012 0.00093 D18 -3.14067 0.00000 -0.00007 0.00001 -0.00006 -3.14072 D19 3.14109 0.00001 -0.00011 0.00003 -0.00008 3.14101 D20 -0.00063 0.00000 -0.00003 0.00002 -0.00001 -0.00065 D21 0.00036 0.00000 0.00000 0.00007 0.00006 0.00042 D22 -3.13416 0.00000 -0.00027 0.00013 -0.00014 -3.13430 D23 -3.14110 0.00001 -0.00008 0.00008 0.00000 -3.14111 D24 0.00756 0.00001 -0.00035 0.00014 -0.00021 0.00736 D25 0.47547 -0.00001 0.00031 0.00001 0.00032 0.47579 D26 -2.66596 0.00001 0.01669 0.00717 0.02386 -2.64210 D27 -2.63584 0.00001 0.00108 0.00072 0.00181 -2.63403 D28 -2.67333 -0.00001 0.00058 -0.00005 0.00053 -2.67280 D29 0.46843 0.00001 0.01696 0.00711 0.02407 0.49249 D30 0.49855 0.00001 0.00135 0.00066 0.00201 0.50056 D31 0.41428 -0.00003 -0.00172 -0.00103 -0.00276 0.41153 D32 -0.47129 0.00001 -0.00211 -0.00009 -0.00221 -0.47349 D33 -2.69761 -0.00001 -0.00096 -0.00033 -0.00129 -2.69890 D34 2.70001 0.00002 -0.00135 0.00061 -0.00074 2.69927 D35 2.68608 -0.00001 0.00062 0.00065 0.00127 2.68734 D36 -1.01288 0.00003 -0.00245 0.00026 -0.00218 -1.01506 D37 -0.42398 0.00001 0.00184 -0.00059 0.00125 -0.42273 D38 0.35910 -0.00003 0.00355 -0.00117 0.00238 0.36147 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004647 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-2.724939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:35:41 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956583 0.215051 -0.288210 2 6 0 0.781018 0.393529 1.092238 3 6 0 1.875095 0.824540 1.867999 4 6 0 3.106961 1.061574 1.232492 5 6 0 3.209633 0.860547 -0.153569 6 7 0 2.151346 0.443603 -0.902422 7 1 0 1.768139 0.971180 2.939288 8 1 0 0.139454 -0.111807 -0.923122 9 1 0 -0.188154 0.199782 1.540912 10 1 0 3.981262 1.394211 1.783251 11 1 0 4.150161 1.035682 -0.668885 12 47 0 2.387733 0.126399 -3.123624 13 47 0 0.172730 0.371898 -4.911961 14 47 0 2.764422 -0.273477 -5.768332 15 47 0 5.038810 -0.637241 -4.176458 16 47 0 7.498990 -1.757934 -3.777753 17 47 0 6.869647 0.484624 -2.222260 18 47 0 6.994896 2.418362 -0.395984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402966 0.000000 3 C 2.421647 1.408751 0.000000 4 C 2.766453 2.424040 1.406254 0.000000 5 C 2.347558 2.769172 2.422607 1.404322 0.000000 6 N 1.362700 2.420532 2.810100 2.419287 1.361835 7 H 3.412784 2.172483 1.086556 2.171122 3.414075 8 H 1.085195 2.174544 3.417535 3.850921 3.311145 9 H 2.157856 1.085422 2.180437 3.419882 3.853937 10 H 3.850981 3.423511 2.183495 1.085534 2.152088 11 H 3.319230 3.855521 3.414131 2.168910 1.086654 12 Ag 3.177362 4.519556 5.066212 4.513047 3.167921 13 Ag 4.692346 6.034972 7.005055 6.843952 5.666026 14 Ag 5.791259 7.172601 7.765957 7.135211 5.745414 15 Ag 5.701706 6.852039 6.977203 5.989554 4.666144 16 Ag 7.672853 8.571858 8.376865 7.234784 6.195945 17 Ag 6.227162 6.932936 6.464620 5.140622 4.220961 18 Ag 6.428640 6.702763 5.820502 4.428187 4.100459 6 7 8 9 10 6 N 0.000000 7 H 3.896656 0.000000 8 H 2.087251 4.329398 0.000000 9 H 3.391547 2.525390 2.505170 0.000000 10 H 3.386014 2.532448 4.934778 4.343895 0.000000 11 H 2.097704 4.324015 4.179371 4.939931 2.483957 12 Ag 2.256155 6.152761 3.154950 5.329022 5.312637 13 Ag 4.471741 8.034089 4.018199 6.465248 7.770194 14 Ag 4.956525 8.852367 5.512953 7.897261 7.828684 15 Ag 4.497220 7.994883 5.904571 7.791668 6.384618 16 Ag 6.458451 9.241718 8.063585 9.550551 7.296245 17 Ag 4.899594 7.273494 6.880333 8.003447 5.021378 18 Ag 5.255105 6.366896 7.326439 7.763367 3.857452 11 12 13 14 15 11 H 0.000000 12 Ag 3.155740 0.000000 13 Ag 5.853569 2.857386 0.000000 14 Ag 5.444128 2.701161 2.804772 0.000000 15 Ag 3.986407 2.952933 5.023750 2.799862 0.000000 16 Ag 5.355745 5.486669 7.713410 5.346227 2.732655 17 Ag 3.179976 4.585667 7.217749 5.477427 2.903349 18 Ag 3.174711 5.824008 8.433506 7.348811 5.239749 16 17 18 16 Ag 0.000000 17 Ag 2.800838 0.000000 18 Ag 5.397400 2.662765 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1365904 0.0752981 0.0538050 Leave Link 202 at Tue Jul 15 22:35:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.1885361915 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:36:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:36:19 2008, MaxMem= 1009254400 cpu: 20.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:36:30 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:36:41 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122817683 DIIS: error= 3.39D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122817683 IErMin= 1 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.04D-04 OVMax= 2.75D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84122902069 Delta-E= -0.000000843864 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122902069 IErMin= 2 ErrMin= 4.87D-06 ErrMax= 4.87D-06 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.106D+01 Coeff: -0.623D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=3.64D-05 DE=-8.44D-07 OVMax= 1.15D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122902877 Delta-E= -0.000000008083 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122902877 IErMin= 2 ErrMin= 4.87D-06 ErrMax= 4.91D-06 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.571D+00 0.475D+00 Coeff: -0.454D-01 0.571D+00 0.475D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.08D-07 MaxDP=2.72D-05 DE=-8.08D-09 OVMax= 8.15D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84122903702 Delta-E= -0.000000008252 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122903702 IErMin= 4 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 2.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.190D+00 0.278D+00 0.550D+00 Coeff: -0.176D-01 0.190D+00 0.278D+00 0.550D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=8.52D-06 DE=-8.25D-09 OVMax= 8.39D-06 Cycle 5 Pass 1 IDiag 1: E= -1268.84122903773 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 8.36D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122903773 IErMin= 5 ErrMin= 8.36D-07 ErrMax= 8.36D-07 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 2.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.178D-01 0.818D-01 0.289D+00 0.614D+00 Coeff: -0.283D-02 0.178D-01 0.818D-01 0.289D+00 0.614D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=3.33D-06 DE=-7.07D-10 OVMax= 7.77D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.84122903783 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122903783 IErMin= 6 ErrMin= 4.99D-07 ErrMax= 4.99D-07 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.114D-01 0.271D-01 0.139D+00 0.414D+00 0.432D+00 Coeff: 0.149D-03-0.114D-01 0.271D-01 0.139D+00 0.414D+00 0.432D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=1.47D-06 DE=-1.01D-10 OVMax= 4.01D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84122903786 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 7.12D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122903786 IErMin= 7 ErrMin= 7.12D-08 ErrMax= 7.12D-08 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.830D-02-0.366D-02 0.101D-01 0.831D-01 0.176D+00 Coeff-Com: 0.742D+00 Coeff: 0.552D-03-0.830D-02-0.366D-02 0.101D-01 0.831D-01 0.176D+00 Coeff: 0.742D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=6.86D-07 DE=-2.96D-11 OVMax= 2.17D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122903786 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.84122903786 IErMin= 8 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 7.58D-13 BMatP= 3.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.280D-02-0.399D-02-0.862D-02-0.282D-02 0.380D-01 Coeff-Com: 0.369D+00 0.611D+00 Coeff: 0.239D-03-0.280D-02-0.399D-02-0.862D-02-0.282D-02 0.380D-01 Coeff: 0.369D+00 0.611D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=2.35D-07 DE= 2.27D-12 OVMax= 7.45D-07 SCF Done: E(UB+HF-LYP) = -1268.84122904 A.U. after 8 cycles Convg = 0.6601D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246178268433D+02 PE=-6.289424948187D+03 EE= 2.635777356115D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:39:16 2008, MaxMem= 1009254400 cpu: 572.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:39:35 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:39:46 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:40:59 2008, MaxMem= 1009254400 cpu: 250.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.16455995D+00-4.64275714D-01 1.08329700D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031581 -0.000001172 -0.000084199 2 6 0.000010002 0.000000337 0.000046094 3 6 -0.000019076 -0.000042583 -0.000008092 4 6 0.000015554 0.000020056 -0.000006874 5 6 0.000002472 -0.000020332 -0.000025268 6 7 -0.000047165 -0.000138312 0.000034066 7 1 -0.000003432 0.000009706 -0.000002412 8 1 -0.000001000 0.000004243 0.000002376 9 1 -0.000001346 -0.000007463 -0.000007594 10 1 -0.000012505 0.000006953 0.000005068 11 1 -0.000002855 0.000009199 0.000002325 12 47 0.000056046 0.000274402 0.000077689 13 47 -0.000049329 0.000003500 -0.000029006 14 47 0.000007171 -0.000130515 0.000027847 15 47 0.000049571 0.000007312 -0.000053313 16 47 0.000016118 -0.000002611 0.000001829 17 47 -0.000036776 0.000039453 0.000057817 18 47 -0.000015034 -0.000032172 -0.000038356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274402 RMS 0.000054028 Leave Link 716 at Tue Jul 15 22:41:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058038 RMS 0.000019439 Search for a local minimum. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Trust test= 1.47D+00 RLast= 3.46D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00108 0.00239 0.00287 0.00578 Eigenvalues --- 0.00956 0.01628 0.01821 0.01926 0.02001 Eigenvalues --- 0.02021 0.02050 0.02098 0.02143 0.02382 Eigenvalues --- 0.03052 0.03403 0.04464 0.05639 0.06921 Eigenvalues --- 0.07342 0.08325 0.09064 0.09429 0.10344 Eigenvalues --- 0.12705 0.15548 0.16002 0.16024 0.16071 Eigenvalues --- 0.16306 0.16876 0.22006 0.22057 0.22715 Eigenvalues --- 0.23061 0.28768 0.34932 0.34983 0.35185 Eigenvalues --- 0.35480 0.35923 0.41212 0.42589 0.44939 Eigenvalues --- 0.46106 0.52608 0.578261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.54314395D-07. Quartic linear search produced a step of 0.94094. Iteration 1 RMS(Cart)= 0.00135352 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65122 0.00003 -0.00005 0.00001 -0.00003 2.65119 R2 2.57513 -0.00005 0.00003 -0.00004 -0.00002 2.57511 R3 2.05072 0.00000 -0.00002 -0.00002 -0.00004 2.05068 R4 2.66215 -0.00001 -0.00001 -0.00005 -0.00006 2.66210 R5 2.05115 0.00000 -0.00001 -0.00001 -0.00001 2.05114 R6 2.65743 0.00001 -0.00003 0.00001 -0.00002 2.65742 R7 2.05329 0.00000 -0.00001 -0.00001 -0.00002 2.05327 R8 2.65378 0.00000 0.00002 -0.00001 0.00002 2.65380 R9 2.05136 0.00000 -0.00002 -0.00002 -0.00003 2.05133 R10 2.57350 -0.00001 -0.00004 -0.00004 -0.00008 2.57342 R11 2.05348 0.00000 -0.00001 -0.00001 -0.00002 2.05346 R12 4.26352 -0.00005 0.00039 -0.00018 0.00022 4.26373 R13 5.39968 0.00004 -0.00084 0.00021 -0.00063 5.39905 R14 5.10446 0.00001 -0.00062 -0.00011 -0.00073 5.10373 R15 5.58024 0.00001 -0.00205 -0.00003 -0.00208 5.57815 R16 5.30025 0.00003 0.00081 0.00039 0.00120 5.30145 R17 5.29097 -0.00002 -0.00065 -0.00011 -0.00075 5.29022 R18 5.16397 0.00000 -0.00088 -0.00007 -0.00095 5.16302 R19 5.48653 -0.00004 0.00058 -0.00017 0.00040 5.48694 R20 5.29282 0.00003 0.00020 0.00013 0.00033 5.29315 R21 5.03190 -0.00006 0.00040 -0.00027 0.00013 5.03203 A1 2.13161 -0.00001 0.00001 0.00000 0.00000 2.13162 A2 2.11737 0.00000 0.00004 -0.00001 0.00003 2.11741 A3 2.03419 0.00001 -0.00005 0.00002 -0.00004 2.03416 A4 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 A5 2.08950 0.00000 0.00003 0.00000 0.00003 2.08954 A6 2.11816 0.00001 -0.00003 0.00001 -0.00002 2.11814 A7 2.07491 0.00000 0.00000 0.00001 0.00001 2.07492 A8 2.10340 0.00000 -0.00004 -0.00001 -0.00005 2.10335 A9 2.10487 -0.00001 0.00004 0.00000 0.00004 2.10491 A10 2.07825 -0.00001 0.00000 0.00000 0.00000 2.07825 A11 2.12692 0.00000 0.00001 -0.00002 -0.00001 2.12692 A12 2.07801 0.00001 -0.00001 0.00002 0.00001 2.07802 A13 2.12910 -0.00001 0.00000 -0.00002 -0.00003 2.12907 A14 2.10397 0.00000 0.00000 0.00001 0.00001 2.10397 A15 2.05012 0.00001 0.00000 0.00002 0.00002 2.05014 A16 2.07697 0.00003 -0.00001 0.00003 0.00002 2.07699 A17 2.10834 -0.00001 0.00011 -0.00004 0.00006 2.10841 A18 2.09785 -0.00002 -0.00010 0.00001 -0.00009 2.09777 A19 2.12101 0.00004 -0.00010 -0.00020 -0.00031 2.12070 A20 3.10571 -0.00003 -0.00025 0.00012 -0.00015 3.10556 A21 2.07309 -0.00003 -0.00043 0.00013 -0.00030 2.07279 A22 2.08865 -0.00001 0.00049 0.00006 0.00055 2.08920 A23 2.22296 0.00001 -0.00055 0.00003 -0.00052 2.22244 A24 2.61058 -0.00002 0.00024 0.00026 0.00050 2.61108 A25 1.79900 -0.00004 -0.00020 -0.00046 -0.00065 1.79835 A26 2.62107 0.00002 0.00028 0.00007 0.00034 2.62141 A27 2.57685 -0.00002 -0.00090 -0.00010 -0.00100 2.57586 A28 2.45264 -0.00003 0.00107 0.00032 0.00139 2.45403 A29 2.82983 0.00002 -0.00086 -0.00020 -0.00106 2.82877 D1 0.00136 0.00001 0.00004 -0.00010 -0.00006 0.00130 D2 -3.14139 0.00000 0.00002 -0.00004 -0.00002 -3.14141 D3 -3.13730 0.00000 -0.00004 0.00004 0.00000 -3.13730 D4 0.00314 0.00000 -0.00006 0.00009 0.00003 0.00317 D5 -0.00159 -0.00001 -0.00002 0.00003 0.00001 -0.00158 D6 3.13309 -0.00001 0.00017 -0.00014 0.00003 3.13312 D7 3.13720 -0.00001 0.00006 -0.00010 -0.00004 3.13716 D8 -0.01131 -0.00001 0.00025 -0.00027 -0.00002 -0.01133 D9 0.00004 0.00000 -0.00010 0.00018 0.00009 0.00012 D10 3.14158 -0.00001 0.00007 -0.00007 0.00000 3.14158 D11 -3.14038 0.00001 -0.00008 0.00013 0.00005 -3.14033 D12 0.00116 -0.00001 0.00008 -0.00012 -0.00004 0.00113 D13 -0.00113 -0.00001 0.00013 -0.00020 -0.00007 -0.00120 D14 -3.14117 -0.00001 0.00009 -0.00016 -0.00007 -3.14123 D15 3.14051 0.00000 -0.00003 0.00005 0.00002 3.14053 D16 0.00048 0.00000 -0.00007 0.00009 0.00002 0.00050 D17 0.00093 0.00001 -0.00012 0.00014 0.00002 0.00096 D18 -3.14072 0.00000 -0.00005 0.00015 0.00010 -3.14062 D19 3.14101 0.00001 -0.00008 0.00009 0.00002 3.14103 D20 -0.00065 0.00000 -0.00001 0.00011 0.00010 -0.00055 D21 0.00042 0.00000 0.00006 -0.00005 0.00001 0.00043 D22 -3.13430 0.00000 -0.00013 0.00012 -0.00002 -3.13431 D23 -3.14111 0.00001 0.00000 -0.00006 -0.00007 -3.14117 D24 0.00736 0.00001 -0.00019 0.00010 -0.00009 0.00727 D25 0.47579 -0.00001 0.00030 0.00032 0.00062 0.47642 D26 -2.64210 0.00001 0.02245 0.00905 0.03150 -2.61060 D27 -2.63403 0.00001 0.00170 0.00084 0.00254 -2.63149 D28 -2.67280 -0.00001 0.00050 0.00015 0.00065 -2.67215 D29 0.49249 0.00001 0.02265 0.00888 0.03153 0.52402 D30 0.50056 0.00001 0.00189 0.00067 0.00257 0.50313 D31 0.41153 -0.00003 -0.00259 -0.00110 -0.00370 0.40783 D32 -0.47349 0.00001 -0.00208 -0.00002 -0.00210 -0.47560 D33 -2.69890 -0.00001 -0.00121 -0.00059 -0.00180 -2.70070 D34 2.69927 0.00003 -0.00070 0.00049 -0.00020 2.69906 D35 2.68734 -0.00002 0.00119 0.00074 0.00193 2.68927 D36 -1.01506 0.00005 -0.00205 0.00086 -0.00119 -1.01625 D37 -0.42273 0.00003 0.00117 -0.00051 0.00066 -0.42207 D38 0.36147 -0.00003 0.00224 -0.00132 0.00091 0.36239 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004010 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-3.054334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:41:21 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957089 0.214426 -0.288471 2 6 0 0.781526 0.392346 1.092032 3 6 0 1.875324 0.823987 1.867779 4 6 0 3.106900 1.062295 1.232204 5 6 0 3.209585 0.861781 -0.153941 6 7 0 2.151579 0.444175 -0.902750 7 1 0 1.768320 0.970208 2.939110 8 1 0 0.140196 -0.112889 -0.923410 9 1 0 -0.187416 0.197668 1.540783 10 1 0 3.980958 1.395520 1.782958 11 1 0 4.149912 1.037805 -0.669303 12 47 0 2.388113 0.127905 -3.124187 13 47 0 0.172831 0.373769 -4.911599 14 47 0 2.764578 -0.273739 -5.768266 15 47 0 5.037574 -0.639181 -4.175492 16 47 0 7.497436 -1.759048 -3.775964 17 47 0 6.867983 0.484487 -2.221612 18 47 0 6.996240 2.419008 -0.396269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402949 0.000000 3 C 2.421597 1.408720 0.000000 4 C 2.766409 2.424014 1.406245 0.000000 5 C 2.347532 2.769168 2.422609 1.404332 0.000000 6 N 1.362692 2.420513 2.810054 2.419243 1.361795 7 H 3.412708 2.172414 1.086545 2.171130 3.414084 8 H 1.085172 2.174528 3.417476 3.850852 3.311074 9 H 2.157856 1.085415 2.180390 3.419842 3.853927 10 H 3.850919 3.423463 2.183469 1.085516 2.152085 11 H 3.319202 3.855508 3.414126 2.168917 1.086645 12 Ag 3.177515 4.519685 5.066281 4.513079 3.167925 13 Ag 4.691883 6.034437 7.004366 6.843182 5.665275 14 Ag 5.790810 7.172158 7.765627 7.135037 5.745266 15 Ag 5.699818 6.850168 6.975802 5.988797 4.665544 16 Ag 7.670289 8.569091 8.374488 7.233155 6.194631 17 Ag 6.224840 6.930634 6.462587 5.138916 4.219181 18 Ag 6.429864 6.704109 5.821837 4.429397 4.101516 6 7 8 9 10 6 N 0.000000 7 H 3.896599 0.000000 8 H 2.087201 4.329312 0.000000 9 H 3.391536 2.525280 2.505199 0.000000 10 H 3.385958 2.532458 4.934691 4.343828 0.000000 11 H 2.097672 4.324025 4.179293 4.939911 2.483967 12 Ag 2.256271 6.152819 3.155080 5.329180 5.312633 13 Ag 4.471160 8.033365 4.017904 6.464829 7.769356 14 Ag 4.956251 8.852024 5.512340 7.896752 7.828601 15 Ag 4.495939 7.993479 5.902316 7.789521 6.384322 16 Ag 6.456604 9.239254 8.060762 9.547433 7.295103 17 Ag 4.897499 7.271557 6.877886 8.001034 5.020108 18 Ag 5.256161 6.368275 7.327600 7.764756 3.858560 11 12 13 14 15 11 H 0.000000 12 Ag 3.155678 0.000000 13 Ag 5.852793 2.857055 0.000000 14 Ag 5.444146 2.700778 2.805405 0.000000 15 Ag 3.986676 2.951831 5.023310 2.799462 0.000000 16 Ag 5.355338 5.485489 7.712873 5.345592 2.732151 17 Ag 3.178638 4.583779 7.216187 5.476458 2.903562 18 Ag 3.175509 5.824562 8.433867 7.349572 5.241318 16 17 18 16 Ag 0.000000 17 Ag 2.801012 0.000000 18 Ag 5.397192 2.662837 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1366148 0.0752983 0.0538177 Leave Link 202 at Tue Jul 15 22:41:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.3085059750 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:41:43 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:41:59 2008, MaxMem= 1009254400 cpu: 20.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:42:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:42:21 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122770878 DIIS: error= 5.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122770878 IErMin= 1 ErrMin= 5.87D-05 ErrMax= 5.87D-05 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=2.91D-04 OVMax= 4.27D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84122946462 Delta-E= -0.000001755844 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84122946462 IErMin= 2 ErrMin= 8.46D-06 ErrMax= 8.46D-06 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 2.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-01 0.108D+01 Coeff: -0.798D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=4.18D-05 DE=-1.76D-06 OVMax= 1.32D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84122948762 Delta-E= -0.000000023000 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84122948762 IErMin= 3 ErrMin= 3.42D-06 ErrMax= 3.42D-06 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 4.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-01 0.493D+00 0.551D+00 Coeff: -0.444D-01 0.493D+00 0.551D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=4.13D-05 DE=-2.30D-08 OVMax= 9.92D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84122949602 Delta-E= -0.000000008399 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84122949602 IErMin= 4 ErrMin= 2.03D-06 ErrMax= 2.03D-06 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.140D+00 0.305D+00 0.570D+00 Coeff: -0.145D-01 0.140D+00 0.305D+00 0.570D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.84D-07 MaxDP=1.40D-05 DE=-8.40D-09 OVMax= 2.46D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84122949710 Delta-E= -0.000000001083 Rises=F Damp=F DIIS: error= 8.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84122949710 IErMin= 5 ErrMin= 8.72D-07 ErrMax= 8.72D-07 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 3.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02 0.608D-02 0.991D-01 0.321D+00 0.575D+00 Coeff: -0.166D-02 0.608D-02 0.991D-01 0.321D+00 0.575D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.14D-08 MaxDP=3.46D-06 DE=-1.08D-09 OVMax= 6.17D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.84122949724 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 5.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84122949724 IErMin= 6 ErrMin= 5.18D-07 ErrMax= 5.18D-07 EMaxC= 1.00D-01 BMatC= 7.69D-11 BMatP= 5.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.821D-02 0.359D-01 0.150D+00 0.347D+00 0.475D+00 Coeff: 0.155D-03-0.821D-02 0.359D-01 0.150D+00 0.347D+00 0.475D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=1.69D-06 DE=-1.41D-10 OVMax= 2.64D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84122949726 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84122949726 IErMin= 7 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 7.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.743D-02-0.494D-02 0.127D-01 0.770D-01 0.294D+00 Coeff-Com: 0.628D+00 Coeff: 0.565D-03-0.743D-02-0.494D-02 0.127D-01 0.770D-01 0.294D+00 Coeff: 0.628D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=7.96D-07 DE=-1.77D-11 OVMax= 1.75D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84122949725 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.84122949726 IErMin= 8 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 7.50D-13 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.249D-02-0.417D-02-0.528D-02 0.576D-02 0.867D-01 Coeff-Com: 0.279D+00 0.640D+00 Coeff: 0.219D-03-0.249D-02-0.417D-02-0.528D-02 0.576D-02 0.867D-01 Coeff: 0.279D+00 0.640D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.77D-09 MaxDP=2.47D-07 DE= 1.09D-11 OVMax= 7.58D-07 SCF Done: E(UB+HF-LYP) = -1268.84122950 A.U. after 8 cycles Convg = 0.6769D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246181778589D+02 PE=-6.289664954406D+03 EE= 2.635897041075D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:44:55 2008, MaxMem= 1009254400 cpu: 571.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:45:14 2008, MaxMem= 1009254400 cpu: 33.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:45:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:46:39 2008, MaxMem= 1009254400 cpu: 249.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.16349745D+00-4.64528623D-01 1.08281512D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033588 0.000003504 -0.000094776 2 6 -0.000002541 -0.000012645 0.000041454 3 6 -0.000009443 -0.000026835 0.000002013 4 6 0.000018195 0.000017186 -0.000014906 5 6 0.000011789 -0.000011952 0.000006835 6 7 -0.000056446 -0.000136730 0.000000539 7 1 0.000002482 0.000011263 0.000006044 8 1 -0.000015583 -0.000002050 -0.000004146 9 1 -0.000006801 -0.000009801 -0.000008609 10 1 -0.000001459 0.000007793 0.000011865 11 1 0.000004165 0.000011293 0.000001371 12 47 0.000030725 0.000268279 0.000139815 13 47 -0.000032945 0.000000687 -0.000047084 14 47 -0.000035324 -0.000123904 -0.000007973 15 47 0.000068016 0.000018196 -0.000055002 16 47 0.000043554 -0.000011157 0.000013140 17 47 -0.000029571 0.000038665 0.000055283 18 47 -0.000022400 -0.000041792 -0.000045861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268279 RMS 0.000055987 Leave Link 716 at Tue Jul 15 22:46:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070562 RMS 0.000023302 Search for a local minimum. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Trust test= 1.50D+00 RLast= 4.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00009 0.00102 0.00233 0.00272 0.00580 Eigenvalues --- 0.00957 0.01513 0.01837 0.01925 0.01998 Eigenvalues --- 0.02023 0.02043 0.02116 0.02129 0.02330 Eigenvalues --- 0.02976 0.03427 0.04829 0.05838 0.06994 Eigenvalues --- 0.07346 0.08332 0.09238 0.09581 0.10644 Eigenvalues --- 0.12802 0.15067 0.16001 0.16025 0.16049 Eigenvalues --- 0.16295 0.16809 0.21939 0.22010 0.22705 Eigenvalues --- 0.23292 0.26372 0.34931 0.34982 0.35186 Eigenvalues --- 0.35456 0.36070 0.41256 0.42685 0.44599 Eigenvalues --- 0.46065 0.51584 0.605521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.75279385D-07. Quartic linear search produced a step of 1.06910. Iteration 1 RMS(Cart)= 0.00201812 RMS(Int)= 0.00003838 Iteration 2 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65119 0.00004 -0.00003 0.00002 -0.00001 2.65118 R2 2.57511 -0.00004 -0.00002 -0.00004 -0.00006 2.57506 R3 2.05068 0.00001 -0.00005 -0.00001 -0.00006 2.05062 R4 2.66210 0.00002 -0.00006 -0.00004 -0.00010 2.66200 R5 2.05114 0.00000 -0.00001 -0.00001 -0.00002 2.05112 R6 2.65742 0.00001 -0.00002 0.00001 0.00000 2.65742 R7 2.05327 0.00001 -0.00002 0.00000 -0.00003 2.05325 R8 2.65380 0.00000 0.00002 -0.00001 0.00001 2.65381 R9 2.05133 0.00001 -0.00004 -0.00001 -0.00005 2.05128 R10 2.57342 0.00003 -0.00008 -0.00002 -0.00011 2.57331 R11 2.05346 0.00001 -0.00002 -0.00001 -0.00002 2.05344 R12 4.26373 -0.00006 0.00023 -0.00025 -0.00001 4.26372 R13 5.39905 0.00005 -0.00067 0.00002 -0.00064 5.39841 R14 5.10373 0.00005 -0.00078 0.00012 -0.00065 5.10308 R15 5.57815 0.00004 -0.00223 0.00034 -0.00189 5.57626 R16 5.30145 0.00000 0.00128 0.00029 0.00157 5.30301 R17 5.29022 0.00001 -0.00081 0.00000 -0.00081 5.28941 R18 5.16302 0.00004 -0.00102 0.00015 -0.00087 5.16215 R19 5.48694 -0.00005 0.00043 -0.00011 0.00033 5.48726 R20 5.29315 0.00002 0.00035 0.00004 0.00039 5.29354 R21 5.03203 -0.00007 0.00014 -0.00034 -0.00020 5.03183 A1 2.13162 -0.00002 0.00001 -0.00001 -0.00001 2.13161 A2 2.11741 0.00000 0.00003 -0.00002 0.00001 2.11742 A3 2.03416 0.00002 -0.00004 0.00003 -0.00001 2.03415 A4 2.07551 0.00000 -0.00001 -0.00001 -0.00002 2.07549 A5 2.08954 -0.00001 0.00004 -0.00001 0.00003 2.08956 A6 2.11814 0.00001 -0.00002 0.00002 0.00000 2.11813 A7 2.07492 0.00000 0.00001 0.00001 0.00002 2.07495 A8 2.10335 0.00001 -0.00006 0.00000 -0.00005 2.10330 A9 2.10491 -0.00001 0.00004 -0.00002 0.00003 2.10494 A10 2.07825 -0.00001 0.00000 0.00000 0.00000 2.07825 A11 2.12692 0.00000 -0.00001 -0.00002 -0.00002 2.12689 A12 2.07802 0.00001 0.00001 0.00002 0.00003 2.07804 A13 2.12907 0.00000 -0.00003 -0.00002 -0.00005 2.12902 A14 2.10397 -0.00001 0.00001 0.00000 0.00001 2.10399 A15 2.05014 0.00000 0.00002 0.00002 0.00004 2.05018 A16 2.07699 0.00002 0.00002 0.00003 0.00006 2.07705 A17 2.10841 -0.00002 0.00007 -0.00012 -0.00006 2.10835 A18 2.09777 -0.00001 -0.00009 0.00009 0.00000 2.09777 A19 2.12070 0.00005 -0.00033 -0.00006 -0.00041 2.12029 A20 3.10556 -0.00004 -0.00016 -0.00001 -0.00020 3.10536 A21 2.07279 -0.00003 -0.00032 0.00005 -0.00025 2.07255 A22 2.08920 -0.00002 0.00059 0.00000 0.00059 2.08979 A23 2.22244 0.00001 -0.00056 0.00002 -0.00053 2.22191 A24 2.61108 -0.00003 0.00053 -0.00002 0.00051 2.61159 A25 1.79835 -0.00004 -0.00070 -0.00053 -0.00122 1.79713 A26 2.62141 0.00003 0.00036 0.00026 0.00061 2.62202 A27 2.57586 -0.00002 -0.00106 -0.00016 -0.00122 2.57464 A28 2.45403 -0.00005 0.00148 0.00032 0.00180 2.45583 A29 2.82877 0.00003 -0.00113 -0.00029 -0.00143 2.82734 D1 0.00130 0.00001 -0.00006 0.00032 0.00026 0.00156 D2 -3.14141 0.00000 -0.00002 0.00017 0.00015 -3.14126 D3 -3.13730 0.00000 0.00000 0.00012 0.00011 -3.13719 D4 0.00317 0.00000 0.00004 -0.00003 0.00001 0.00318 D5 -0.00158 -0.00001 0.00001 -0.00022 -0.00021 -0.00179 D6 3.13312 -0.00001 0.00004 -0.00026 -0.00023 3.13289 D7 3.13716 0.00000 -0.00005 -0.00003 -0.00007 3.13709 D8 -0.01133 -0.00001 -0.00002 -0.00007 -0.00009 -0.01141 D9 0.00012 0.00000 0.00009 -0.00020 -0.00011 0.00001 D10 3.14158 -0.00001 0.00000 -0.00018 -0.00018 3.14140 D11 -3.14033 0.00000 0.00005 -0.00005 0.00000 -3.14033 D12 0.00113 0.00000 -0.00004 -0.00002 -0.00007 0.00106 D13 -0.00120 -0.00001 -0.00008 0.00000 -0.00008 -0.00128 D14 -3.14123 0.00000 -0.00007 0.00003 -0.00004 -3.14127 D15 3.14053 0.00000 0.00002 -0.00003 -0.00001 3.14052 D16 0.00050 0.00000 0.00002 0.00001 0.00003 0.00053 D17 0.00096 0.00001 0.00002 0.00011 0.00013 0.00109 D18 -3.14062 0.00000 0.00011 0.00007 0.00017 -3.14045 D19 3.14103 0.00001 0.00002 0.00007 0.00009 3.14112 D20 -0.00055 0.00000 0.00010 0.00003 0.00013 -0.00042 D21 0.00043 0.00000 0.00001 0.00000 0.00001 0.00044 D22 -3.13431 0.00000 -0.00002 0.00005 0.00003 -3.13429 D23 -3.14117 0.00001 -0.00007 0.00004 -0.00003 -3.14120 D24 0.00727 0.00001 -0.00010 0.00009 -0.00001 0.00725 D25 0.47642 -0.00001 0.00067 0.00062 0.00128 0.47770 D26 -2.61060 0.00001 0.03368 0.01332 0.04700 -2.56360 D27 -2.63149 0.00001 0.00272 0.00095 0.00367 -2.62782 D28 -2.67215 -0.00001 0.00069 0.00057 0.00126 -2.67088 D29 0.52402 0.00001 0.03371 0.01327 0.04698 0.57100 D30 0.50313 0.00001 0.00274 0.00091 0.00365 0.50679 D31 0.40783 -0.00003 -0.00395 -0.00124 -0.00519 0.40264 D32 -0.47560 0.00001 -0.00225 -0.00021 -0.00246 -0.47806 D33 -2.70070 -0.00002 -0.00192 -0.00091 -0.00283 -2.70352 D34 2.69906 0.00003 -0.00022 0.00012 -0.00010 2.69897 D35 2.68927 -0.00002 0.00206 0.00072 0.00279 2.69206 D36 -1.01625 0.00006 -0.00127 0.00132 0.00006 -1.01619 D37 -0.42207 0.00003 0.00070 -0.00032 0.00039 -0.42168 D38 0.36239 -0.00002 0.00098 -0.00119 -0.00021 0.36218 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006810 0.001800 NO RMS Displacement 0.002017 0.001200 NO Predicted change in Energy=-4.093038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:47:00 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957931 0.213544 -0.288878 2 6 0 0.782331 0.390422 1.091747 3 6 0 1.875576 0.823290 1.867495 4 6 0 3.106711 1.063713 1.231866 5 6 0 3.209524 0.863917 -0.154379 6 7 0 2.152019 0.445181 -0.903163 7 1 0 1.768459 0.968893 2.938885 8 1 0 0.141439 -0.114555 -0.923872 9 1 0 -0.186243 0.194114 1.540560 10 1 0 3.980311 1.397987 1.782663 11 1 0 4.149545 1.041408 -0.669768 12 47 0 2.388661 0.130080 -3.124749 13 47 0 0.172967 0.376844 -4.910982 14 47 0 2.764493 -0.274511 -5.768117 15 47 0 5.036156 -0.641873 -4.174634 16 47 0 7.495825 -1.760618 -3.773909 17 47 0 6.865500 0.483617 -2.220550 18 47 0 6.997523 2.419069 -0.396616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402943 0.000000 3 C 2.421530 1.408668 0.000000 4 C 2.766352 2.423984 1.406244 0.000000 5 C 2.347497 2.769169 2.422611 1.404338 0.000000 6 N 1.362661 2.420477 2.809970 2.419167 1.361739 7 H 3.412618 2.172324 1.086531 2.171134 3.414084 8 H 1.085139 2.174504 3.417385 3.850762 3.310993 9 H 2.157859 1.085405 2.180332 3.419801 3.853918 10 H 3.850840 3.423395 2.183434 1.085492 2.152086 11 H 3.319161 3.855496 3.414119 2.168919 1.086631 12 Ag 3.177438 4.519614 5.066191 4.513021 3.167874 13 Ag 4.691127 6.033595 7.003281 6.842019 5.664202 14 Ag 5.789984 7.171390 7.765173 7.134965 5.745270 15 Ag 5.697608 6.848024 6.974474 5.988490 4.665451 16 Ag 7.667255 8.565780 8.371930 7.231801 6.193671 17 Ag 6.221227 6.927117 6.459631 5.136554 4.216616 18 Ag 6.430600 6.705166 5.822976 4.430278 4.101965 6 7 8 9 10 6 N 0.000000 7 H 3.896501 0.000000 8 H 2.087143 4.329197 0.000000 9 H 3.391501 2.525164 2.505210 0.000000 10 H 3.385876 2.532442 4.934578 4.343742 0.000000 11 H 2.097635 4.324026 4.179202 4.939889 2.483990 12 Ag 2.256265 6.152715 3.154950 5.329102 5.312592 13 Ag 4.470339 8.032217 4.017401 6.464117 7.768107 14 Ag 4.955892 8.851554 5.511143 7.895771 7.828777 15 Ag 4.494714 7.992156 5.899471 7.786896 6.384765 16 Ag 6.454688 9.236588 8.057247 9.543517 7.294595 17 Ag 4.894272 7.268775 6.874023 7.997302 5.018576 18 Ag 5.256590 6.369591 7.328243 7.765923 3.859460 11 12 13 14 15 11 H 0.000000 12 Ag 3.155655 0.000000 13 Ag 5.851727 2.856715 0.000000 14 Ag 5.444555 2.700433 2.806234 0.000000 15 Ag 3.987932 2.950829 5.023007 2.799035 0.000000 16 Ag 5.355804 5.484457 7.712712 5.345174 2.731693 17 Ag 3.176865 4.580901 7.213864 5.475241 2.903734 18 Ag 3.175459 5.824413 8.433549 7.350303 5.243066 16 17 18 16 Ag 0.000000 17 Ag 2.801219 0.000000 18 Ag 5.396684 2.662732 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1366397 0.0753065 0.0538341 Leave Link 202 at Tue Jul 15 22:47:12 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.4709713326 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:47:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:47:39 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:47:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:48:01 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122556991 DIIS: error= 9.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122556991 IErMin= 1 ErrMin= 9.97D-05 ErrMax= 9.97D-05 EMaxC= 1.00D-01 BMatC= 6.08D-06 BMatP= 6.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=4.64D-04 OVMax= 7.05D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84123004189 Delta-E= -0.000004471984 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84123004189 IErMin= 2 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 9.84D-08 BMatP= 6.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.872D-01 0.109D+01 Coeff: -0.872D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=6.37D-05 DE=-4.47D-06 OVMax= 1.73D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84123010413 Delta-E= -0.000000062234 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84123010413 IErMin= 3 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 9.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-01 0.466D+00 0.577D+00 Coeff: -0.434D-01 0.466D+00 0.577D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=5.23D-05 DE=-6.22D-08 OVMax= 1.33D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84123011755 Delta-E= -0.000000013422 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84123011755 IErMin= 4 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.102D+00 0.323D+00 0.586D+00 Coeff: -0.111D-01 0.102D+00 0.323D+00 0.586D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=2.03D-05 DE=-1.34D-08 OVMax= 5.16D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84123012018 Delta-E= -0.000000002630 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84123012018 IErMin= 5 ErrMin= 7.81D-07 ErrMax= 7.81D-07 EMaxC= 1.00D-01 BMatC= 8.09D-10 BMatP= 7.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.270D-02 0.114D+00 0.308D+00 0.577D+00 Coeff: -0.123D-02 0.270D-02 0.114D+00 0.308D+00 0.577D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=6.24D-06 DE=-2.63D-09 OVMax= 1.23D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84123012047 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84123012047 IErMin= 6 ErrMin= 3.62D-07 ErrMax= 3.62D-07 EMaxC= 1.00D-01 BMatC= 5.54D-11 BMatP= 8.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-03-0.950D-02 0.168D-01 0.811D-01 0.251D+00 0.660D+00 Coeff: 0.553D-03-0.950D-02 0.168D-01 0.811D-01 0.251D+00 0.660D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.32D-08 MaxDP=1.53D-06 DE=-2.91D-10 OVMax= 3.25D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84123012047 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1268.84123012047 IErMin= 7 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 5.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D-03-0.638D-02-0.619D-02 0.738D-02 0.740D-01 0.421D+00 Coeff-Com: 0.510D+00 Coeff: 0.513D-03-0.638D-02-0.619D-02 0.738D-02 0.740D-01 0.421D+00 Coeff: 0.510D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=1.01D-06 DE= 0.00D+00 OVMax= 2.31D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84123012049 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84123012049 IErMin= 8 ErrMin= 3.25D-08 ErrMax= 3.25D-08 EMaxC= 1.00D-01 BMatC= 8.81D-13 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.152D-02-0.363D-02-0.455D-02 0.440D-02 0.968D-01 Coeff-Com: 0.195D+00 0.713D+00 Coeff: 0.144D-03-0.152D-02-0.363D-02-0.455D-02 0.440D-02 0.968D-01 Coeff: 0.195D+00 0.713D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.69D-09 MaxDP=3.77D-07 DE=-1.82D-11 OVMax= 1.26D-06 SCF Done: E(UB+HF-LYP) = -1268.84123012 A.U. after 8 cycles Convg = 0.8692D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246186952236D+02 PE=-6.289990206200D+03 EE= 2.636059309523D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:50:36 2008, MaxMem= 1009254400 cpu: 573.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18505. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:50:55 2008, MaxMem= 1009254400 cpu: 32.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:51:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:52:19 2008, MaxMem= 1009254400 cpu: 250.4 (Enter /share/apps//g03/l716.exe) Dipole =-2.16213430D+00-4.64602139D-01 1.08236101D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032929 -0.000018064 -0.000077799 2 6 -0.000028116 -0.000011043 0.000016072 3 6 0.000015093 -0.000012241 0.000021074 4 6 0.000014731 0.000012173 -0.000020493 5 6 0.000022603 0.000005149 0.000050101 6 7 -0.000069347 -0.000121994 -0.000046799 7 1 0.000008813 0.000011048 0.000017227 8 1 -0.000034118 -0.000008852 -0.000015742 9 1 -0.000014208 -0.000010946 -0.000008204 10 1 0.000014245 0.000009306 0.000019565 11 1 0.000014214 0.000008645 -0.000000580 12 47 0.000009321 0.000255598 0.000185626 13 47 -0.000006743 -0.000004415 -0.000068112 14 47 -0.000087294 -0.000112879 -0.000039106 15 47 0.000087392 0.000027845 -0.000055170 16 47 0.000066565 -0.000017753 0.000025000 17 47 -0.000018905 0.000026469 0.000039235 18 47 -0.000027174 -0.000038044 -0.000041896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255598 RMS 0.000059056 Leave Link 716 at Tue Jul 15 22:52:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074832 RMS 0.000028736 Search for a local minimum. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Trust test= 1.52D+00 RLast= 6.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00099 0.00227 0.00263 0.00602 Eigenvalues --- 0.00961 0.01412 0.01849 0.01925 0.02000 Eigenvalues --- 0.02021 0.02052 0.02099 0.02146 0.02268 Eigenvalues --- 0.02965 0.03395 0.04993 0.05987 0.06925 Eigenvalues --- 0.07347 0.08331 0.09110 0.09624 0.11025 Eigenvalues --- 0.12635 0.14212 0.15998 0.16008 0.16057 Eigenvalues --- 0.16251 0.16628 0.21890 0.22013 0.22687 Eigenvalues --- 0.23317 0.24576 0.34931 0.34982 0.35186 Eigenvalues --- 0.35443 0.36157 0.41258 0.42605 0.44426 Eigenvalues --- 0.46008 0.51288 0.635511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.41306716D-07. Quartic linear search produced a step of 1.18758. Iteration 1 RMS(Cart)= 0.00317812 RMS(Int)= 0.00019211 Iteration 2 RMS(Cart)= 0.00007181 RMS(Int)= 0.00001465 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65118 0.00005 -0.00001 0.00003 0.00002 2.65120 R2 2.57506 -0.00002 -0.00007 -0.00003 -0.00010 2.57495 R3 2.05062 0.00004 -0.00007 0.00000 -0.00007 2.05054 R4 2.66200 0.00007 -0.00012 -0.00002 -0.00014 2.66186 R5 2.05112 0.00001 -0.00002 0.00000 -0.00002 2.05109 R6 2.65742 0.00002 0.00000 0.00002 0.00001 2.65743 R7 2.05325 0.00002 -0.00003 0.00000 -0.00003 2.05322 R8 2.65381 0.00000 0.00001 -0.00001 0.00000 2.65382 R9 2.05128 0.00003 -0.00005 0.00000 -0.00005 2.05123 R10 2.57331 0.00007 -0.00012 -0.00001 -0.00014 2.57318 R11 2.05344 0.00002 -0.00003 0.00000 -0.00003 2.05341 R12 4.26372 -0.00005 -0.00001 -0.00029 -0.00030 4.26342 R13 5.39841 0.00007 -0.00076 -0.00031 -0.00107 5.39734 R14 5.10308 0.00007 -0.00077 0.00042 -0.00035 5.10273 R15 5.57626 0.00007 -0.00225 0.00086 -0.00140 5.57486 R16 5.30301 -0.00003 0.00186 0.00019 0.00203 5.30505 R17 5.28941 0.00003 -0.00096 0.00001 -0.00094 5.28847 R18 5.16215 0.00007 -0.00103 0.00037 -0.00066 5.16149 R19 5.48726 -0.00006 0.00039 0.00005 0.00043 5.48770 R20 5.29354 0.00001 0.00046 -0.00006 0.00040 5.29394 R21 5.03183 -0.00007 -0.00024 -0.00039 -0.00063 5.03121 A1 2.13161 -0.00002 -0.00001 -0.00001 -0.00002 2.13160 A2 2.11742 0.00000 0.00002 -0.00003 -0.00002 2.11740 A3 2.03415 0.00002 -0.00001 0.00004 0.00003 2.03418 A4 2.07549 0.00001 -0.00003 -0.00001 -0.00004 2.07545 A5 2.08956 -0.00001 0.00003 -0.00001 0.00002 2.08959 A6 2.11813 0.00001 0.00000 0.00002 0.00002 2.11815 A7 2.07495 0.00000 0.00003 0.00001 0.00003 2.07498 A8 2.10330 0.00002 -0.00006 0.00002 -0.00004 2.10325 A9 2.10494 -0.00002 0.00003 -0.00002 0.00001 2.10495 A10 2.07825 -0.00001 0.00000 0.00000 0.00000 2.07824 A11 2.12689 0.00000 -0.00003 -0.00002 -0.00005 2.12685 A12 2.07804 0.00001 0.00003 0.00002 0.00005 2.07809 A13 2.12902 0.00001 -0.00006 -0.00001 -0.00007 2.12895 A14 2.10399 -0.00001 0.00001 0.00001 0.00002 2.10401 A15 2.05018 0.00000 0.00004 0.00000 0.00005 2.05022 A16 2.07705 0.00001 0.00007 0.00002 0.00009 2.07714 A17 2.10835 -0.00002 -0.00007 -0.00023 -0.00029 2.10806 A18 2.09777 0.00001 0.00000 0.00020 0.00020 2.09797 A19 2.12029 0.00005 -0.00049 0.00018 -0.00037 2.11992 A20 3.10536 -0.00003 -0.00024 -0.00029 -0.00062 3.10474 A21 2.07255 -0.00002 -0.00029 -0.00010 -0.00034 2.07220 A22 2.08979 -0.00003 0.00070 -0.00009 0.00061 2.09041 A23 2.22191 0.00001 -0.00063 0.00003 -0.00060 2.22130 A24 2.61159 -0.00003 0.00060 -0.00046 0.00013 2.61172 A25 1.79713 -0.00004 -0.00145 -0.00068 -0.00211 1.79501 A26 2.62202 0.00003 0.00073 0.00061 0.00132 2.62334 A27 2.57464 -0.00001 -0.00145 -0.00033 -0.00177 2.57287 A28 2.45583 -0.00006 0.00214 0.00038 0.00252 2.45835 A29 2.82734 0.00004 -0.00170 -0.00047 -0.00217 2.82517 D1 0.00156 0.00000 0.00031 -0.00007 0.00024 0.00180 D2 -3.14126 0.00000 0.00018 -0.00004 0.00014 -3.14112 D3 -3.13719 0.00000 0.00014 0.00003 0.00017 -3.13702 D4 0.00318 0.00000 0.00001 0.00006 0.00007 0.00325 D5 -0.00179 0.00000 -0.00025 0.00001 -0.00024 -0.00203 D6 3.13289 -0.00001 -0.00027 -0.00003 -0.00030 3.13260 D7 3.13709 0.00000 -0.00008 -0.00009 -0.00017 3.13691 D8 -0.01141 -0.00001 -0.00011 -0.00012 -0.00023 -0.01164 D9 0.00001 0.00000 -0.00013 0.00018 0.00005 0.00006 D10 3.14140 0.00000 -0.00021 -0.00013 -0.00034 3.14107 D11 -3.14033 0.00000 0.00000 0.00014 0.00015 -3.14018 D12 0.00106 0.00000 -0.00008 -0.00016 -0.00024 0.00082 D13 -0.00128 0.00000 -0.00009 -0.00022 -0.00032 -0.00160 D14 -3.14127 0.00000 -0.00004 -0.00015 -0.00019 -3.14146 D15 3.14052 0.00000 -0.00001 0.00008 0.00007 3.14059 D16 0.00053 0.00000 0.00004 0.00016 0.00019 0.00073 D17 0.00109 0.00000 0.00016 0.00017 0.00032 0.00141 D18 -3.14045 0.00000 0.00021 0.00018 0.00039 -3.14006 D19 3.14112 0.00000 0.00011 0.00009 0.00020 3.14132 D20 -0.00042 0.00000 0.00016 0.00011 0.00027 -0.00015 D21 0.00044 0.00000 0.00001 -0.00006 -0.00004 0.00040 D22 -3.13429 0.00001 0.00003 -0.00002 0.00001 -3.13427 D23 -3.14120 0.00000 -0.00004 -0.00007 -0.00011 -3.14131 D24 0.00725 0.00001 -0.00001 -0.00004 -0.00005 0.00720 D25 0.47770 0.00000 0.00152 0.00095 0.00246 0.48015 D26 -2.56360 0.00001 0.05581 0.02174 0.07755 -2.48605 D27 -2.62782 0.00000 0.00436 0.00119 0.00557 -2.62225 D28 -2.67088 -0.00001 0.00150 0.00091 0.00240 -2.66849 D29 0.57100 0.00001 0.05579 0.02170 0.07749 0.64849 D30 0.50679 0.00000 0.00434 0.00115 0.00551 0.51229 D31 0.40264 -0.00003 -0.00617 -0.00165 -0.00784 0.39480 D32 -0.47806 0.00001 -0.00293 -0.00067 -0.00364 -0.48170 D33 -2.70352 -0.00002 -0.00336 -0.00142 -0.00476 -2.70829 D34 2.69897 0.00002 -0.00011 -0.00044 -0.00056 2.69841 D35 2.69206 -0.00003 0.00331 0.00070 0.00401 2.69608 D36 -1.01619 0.00006 0.00007 0.00190 0.00200 -1.01419 D37 -0.42168 0.00003 0.00046 0.00015 0.00060 -0.42108 D38 0.36218 -0.00001 -0.00025 -0.00080 -0.00104 0.36113 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010802 0.001800 NO RMS Displacement 0.003177 0.001200 NO Predicted change in Energy=-6.175700D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:52:41 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959343 0.212149 -0.289500 2 6 0 0.783599 0.387411 1.091323 3 6 0 1.875976 0.822056 1.867167 4 6 0 3.106430 1.065894 1.231503 5 6 0 3.209513 0.867238 -0.154886 6 7 0 2.152820 0.446775 -0.903716 7 1 0 1.768639 0.966767 2.938640 8 1 0 0.143458 -0.117088 -0.924619 9 1 0 -0.184447 0.188602 1.540142 10 1 0 3.979276 1.401827 1.782430 11 1 0 4.149093 1.046998 -0.670262 12 47 0 2.389291 0.133480 -3.125411 13 47 0 0.173422 0.382561 -4.910203 14 47 0 2.763982 -0.276454 -5.767927 15 47 0 5.034324 -0.645919 -4.173922 16 47 0 7.493705 -1.763363 -3.770188 17 47 0 6.861756 0.482432 -2.219358 18 47 0 6.998546 2.419158 -0.397612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402953 0.000000 3 C 2.421449 1.408595 0.000000 4 C 2.766282 2.423950 1.406251 0.000000 5 C 2.347451 2.769175 2.422614 1.404338 0.000000 6 N 1.362606 2.420428 2.809852 2.419058 1.361666 7 H 3.412520 2.172219 1.086516 2.171135 3.414078 8 H 1.085099 2.174470 3.417262 3.850651 3.310903 9 H 2.157870 1.085392 2.180265 3.419762 3.853912 10 H 3.850743 3.423306 2.183388 1.085463 2.152095 11 H 3.319104 3.855488 3.414118 2.168920 1.086617 12 Ag 3.177000 4.519245 5.065912 4.512914 3.167836 13 Ag 4.690161 6.032467 7.001757 6.840325 5.662667 14 Ag 5.788663 7.170213 7.764659 7.135208 5.745673 15 Ag 5.694776 6.845381 6.973153 5.988798 4.666072 16 Ag 7.662618 8.560704 8.367977 7.229785 6.192315 17 Ag 6.215777 6.921968 6.455465 5.133356 4.212956 18 Ag 6.430750 6.706004 5.824146 4.431016 4.101724 6 7 8 9 10 6 N 0.000000 7 H 3.896367 0.000000 8 H 2.087082 4.329055 0.000000 9 H 3.391447 2.525051 2.505198 0.000000 10 H 3.385770 2.532393 4.934441 4.343640 0.000000 11 H 2.097587 4.324022 4.179103 4.939869 2.484037 12 Ag 2.256104 6.152421 3.154368 5.328654 5.312594 13 Ag 4.469238 8.030588 4.016893 6.463176 7.766258 14 Ag 4.955516 8.851023 5.509100 7.894136 7.829524 15 Ag 4.493472 7.990869 5.895608 7.783478 6.386275 16 Ag 6.451855 9.232462 8.051932 9.537494 7.293916 17 Ag 4.889404 7.264941 6.868137 7.991819 5.016800 18 Ag 5.256186 6.371180 7.328199 7.766959 3.860509 11 12 13 14 15 11 H 0.000000 12 Ag 3.155816 0.000000 13 Ag 5.850174 2.856151 0.000000 14 Ag 5.445755 2.700246 2.807311 0.000000 15 Ag 3.990643 2.950091 5.022773 2.798537 0.000000 16 Ag 5.356688 5.483502 7.713052 5.345292 2.731344 17 Ag 3.174425 4.576642 7.210024 5.473573 2.903964 18 Ag 3.174357 5.823267 8.431698 7.351063 5.245320 16 17 18 16 Ag 0.000000 17 Ag 2.801433 0.000000 18 Ag 5.395640 2.662401 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1366610 0.0753237 0.0538610 Leave Link 202 at Tue Jul 15 22:52:52 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.6949062560 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:53:03 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18506. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:53:18 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:53:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:53:41 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84121995672 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84121995672 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 1.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=7.29D-04 OVMax= 1.10D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84123088943 Delta-E= -0.000010932713 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84123088943 IErMin= 2 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 1.49D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-01 0.109D+01 Coeff: -0.885D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.50D-06 MaxDP=9.69D-05 DE=-1.09D-05 OVMax= 2.54D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84123103734 Delta-E= -0.000000147906 Rises=F Damp=F DIIS: error= 7.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84123103734 IErMin= 3 ErrMin= 7.95D-06 ErrMax= 7.95D-06 EMaxC= 1.00D-01 BMatC= 9.79D-08 BMatP= 2.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.492D+00 0.554D+00 Coeff: -0.455D-01 0.492D+00 0.554D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=5.64D-05 DE=-1.48D-07 OVMax= 1.95D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84123106947 Delta-E= -0.000000032135 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84123106947 IErMin= 4 ErrMin= 5.13D-06 ErrMax= 5.13D-06 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 9.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.963D-01 0.334D+00 0.580D+00 Coeff: -0.106D-01 0.963D-01 0.334D+00 0.580D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=1.96D-05 DE=-3.21D-08 OVMax= 7.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84123107725 Delta-E= -0.000000007780 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84123107725 IErMin= 5 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.486D-02 0.126D+00 0.296D+00 0.575D+00 Coeff: -0.145D-02 0.486D-02 0.126D+00 0.296D+00 0.575D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=5.77D-06 DE=-7.78D-09 OVMax= 1.50D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84123107792 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84123107792 IErMin= 6 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-03-0.984D-02 0.275D-01 0.927D-01 0.313D+00 0.576D+00 Coeff: 0.526D-03-0.984D-02 0.275D-01 0.927D-01 0.313D+00 0.576D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=2.47D-06 DE=-6.73D-10 OVMax= 6.60D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84123107800 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 3.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84123107800 IErMin= 7 ErrMin= 3.57D-07 ErrMax= 3.57D-07 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-03-0.699D-02-0.555D-02 0.727D-02 0.937D-01 0.359D+00 Coeff-Com: 0.552D+00 Coeff: 0.559D-03-0.699D-02-0.555D-02 0.727D-02 0.937D-01 0.359D+00 Coeff: 0.552D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=1.18D-06 DE=-7.46D-11 OVMax= 3.92D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84123107802 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84123107802 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 5.87D-12 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.293D-02-0.516D-02-0.406D-02 0.235D-01 0.144D+00 Coeff-Com: 0.298D+00 0.546D+00 Coeff: 0.258D-03-0.293D-02-0.516D-02-0.406D-02 0.235D-01 0.144D+00 Coeff: 0.298D+00 0.546D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=6.19D-07 DE=-2.55D-11 OVMax= 2.32D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84123107802 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 7.17D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84123107802 IErMin= 9 ErrMin= 7.17D-08 ErrMax= 7.17D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 5.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-04 0.109D-02-0.778D-03-0.560D-02-0.248D-01-0.606D-01 Coeff-Com: -0.400D-01 0.367D+00 0.763D+00 Coeff: -0.689D-04 0.109D-02-0.778D-03-0.560D-02-0.248D-01-0.606D-01 Coeff: -0.400D-01 0.367D+00 0.763D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=6.07D-07 DE= 5.91D-12 OVMax= 2.22D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84123107804 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84123107804 IErMin=10 ErrMin= 2.26D-08 ErrMax= 2.26D-08 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-04 0.110D-02 0.543D-03-0.193D-02-0.172D-01-0.594D-01 Coeff-Com: -0.769D-01 0.884D-01 0.385D+00 0.681D+00 Coeff: -0.830D-04 0.110D-02 0.543D-03-0.193D-02-0.172D-01-0.594D-01 Coeff: -0.769D-01 0.884D-01 0.385D+00 0.681D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.19D-09 MaxDP=3.04D-07 DE=-1.77D-11 OVMax= 8.74D-07 SCF Done: E(UB+HF-LYP) = -1268.84123108 A.U. after 10 cycles Convg = 0.6191D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246193634459D+02 PE=-6.290438771863D+03 EE= 2.636283271083D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 22:56:41 2008, MaxMem= 1009254400 cpu: 676.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18506. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 22:57:01 2008, MaxMem= 1009254400 cpu: 33.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 22:57:11 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 22:58:25 2008, MaxMem= 1009254400 cpu: 250.9 (Enter /share/apps//g03/l716.exe) Dipole =-2.16039205D+00-4.64914403D-01 1.08233412D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017180 -0.000033118 -0.000032408 2 6 -0.000057777 -0.000025460 -0.000028039 3 6 0.000045439 0.000039694 0.000043099 4 6 0.000008471 -0.000009123 -0.000019914 5 6 0.000037977 0.000031452 0.000102680 6 7 -0.000085438 -0.000107811 -0.000103373 7 1 0.000016777 0.000002571 0.000030868 8 1 -0.000054249 -0.000019399 -0.000031775 9 1 -0.000022114 -0.000013373 -0.000006192 10 1 0.000034341 0.000008054 0.000027593 11 1 0.000024688 0.000007001 -0.000003742 12 47 0.000002028 0.000228888 0.000207210 13 47 0.000026095 -0.000012075 -0.000095902 14 47 -0.000151034 -0.000093272 -0.000058286 15 47 0.000111429 0.000035659 -0.000049691 16 47 0.000081557 -0.000021014 0.000035483 17 47 -0.000006660 -0.000002204 0.000006505 18 47 -0.000028709 -0.000016469 -0.000024115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228888 RMS 0.000065453 Leave Link 716 at Tue Jul 15 22:58:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137448 RMS 0.000037378 Search for a local minimum. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Trust test= 1.55D+00 RLast= 1.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00097 0.00227 0.00257 0.00627 Eigenvalues --- 0.00950 0.01333 0.01850 0.01928 0.01999 Eigenvalues --- 0.02024 0.02050 0.02117 0.02151 0.02268 Eigenvalues --- 0.02988 0.03346 0.05072 0.05910 0.06672 Eigenvalues --- 0.07357 0.08348 0.08700 0.09533 0.11336 Eigenvalues --- 0.12483 0.14301 0.15988 0.16005 0.16068 Eigenvalues --- 0.16225 0.16610 0.21847 0.22023 0.22669 Eigenvalues --- 0.23179 0.24539 0.34932 0.34982 0.35185 Eigenvalues --- 0.35438 0.36240 0.41240 0.42511 0.44503 Eigenvalues --- 0.45994 0.51361 0.684441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00190981D-06. Quartic linear search produced a step of 1.16455. Iteration 1 RMS(Cart)= 0.00440255 RMS(Int)= 0.00058472 Iteration 2 RMS(Cart)= 0.00020242 RMS(Int)= 0.00004104 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00004104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65120 0.00005 0.00002 0.00003 0.00005 2.65124 R2 2.57495 0.00002 -0.00012 -0.00002 -0.00014 2.57481 R3 2.05054 0.00006 -0.00009 0.00001 -0.00008 2.05046 R4 2.66186 0.00013 -0.00016 -0.00001 -0.00017 2.66169 R5 2.05109 0.00002 -0.00003 0.00000 -0.00003 2.05107 R6 2.65743 0.00002 0.00002 0.00002 0.00003 2.65746 R7 2.05322 0.00003 -0.00003 0.00000 -0.00003 2.05319 R8 2.65382 0.00000 0.00000 -0.00002 -0.00001 2.65380 R9 2.05123 0.00005 -0.00006 0.00000 -0.00006 2.05117 R10 2.57318 0.00014 -0.00016 0.00001 -0.00015 2.57303 R11 2.05341 0.00003 -0.00003 0.00001 -0.00003 2.05338 R12 4.26342 -0.00002 -0.00035 -0.00024 -0.00059 4.26283 R13 5.39734 0.00008 -0.00124 -0.00020 -0.00143 5.39592 R14 5.10273 0.00009 -0.00041 0.00072 0.00032 5.10304 R15 5.57486 0.00010 -0.00163 0.00145 -0.00020 5.57467 R16 5.30505 -0.00008 0.00237 -0.00009 0.00224 5.30729 R17 5.28847 0.00006 -0.00110 0.00004 -0.00102 5.28745 R18 5.16149 0.00009 -0.00077 0.00044 -0.00033 5.16117 R19 5.48770 -0.00005 0.00050 0.00011 0.00062 5.48831 R20 5.29394 0.00000 0.00047 -0.00007 0.00040 5.29434 R21 5.03121 -0.00004 -0.00073 -0.00039 -0.00111 5.03009 A1 2.13160 -0.00002 -0.00002 -0.00001 -0.00002 2.13157 A2 2.11740 0.00000 -0.00002 -0.00004 -0.00006 2.11735 A3 2.03418 0.00002 0.00004 0.00004 0.00008 2.03426 A4 2.07545 0.00002 -0.00004 0.00000 -0.00005 2.07541 A5 2.08959 -0.00002 0.00002 -0.00002 0.00000 2.08959 A6 2.11815 0.00000 0.00002 0.00003 0.00005 2.11819 A7 2.07498 0.00000 0.00004 0.00000 0.00004 2.07502 A8 2.10325 0.00003 -0.00005 0.00003 -0.00002 2.10323 A9 2.10495 -0.00002 0.00001 -0.00003 -0.00001 2.10494 A10 2.07824 -0.00001 -0.00001 0.00000 0.00000 2.07824 A11 2.12685 0.00000 -0.00005 -0.00002 -0.00007 2.12678 A12 2.07809 0.00001 0.00006 0.00001 0.00007 2.07817 A13 2.12895 0.00003 -0.00008 0.00000 -0.00008 2.12887 A14 2.10401 -0.00002 0.00002 0.00000 0.00002 2.10403 A15 2.05022 -0.00001 0.00006 0.00001 0.00006 2.05028 A16 2.07714 -0.00001 0.00011 0.00001 0.00012 2.07726 A17 2.10806 -0.00002 -0.00034 -0.00025 -0.00059 2.10746 A18 2.09797 0.00002 0.00023 0.00024 0.00047 2.09844 A19 2.11992 0.00006 -0.00043 0.00025 -0.00034 2.11958 A20 3.10474 -0.00002 -0.00072 -0.00035 -0.00128 3.10346 A21 2.07220 -0.00001 -0.00040 0.00002 -0.00024 2.07196 A22 2.09041 -0.00004 0.00071 -0.00027 0.00044 2.09085 A23 2.22130 0.00002 -0.00070 0.00016 -0.00054 2.22076 A24 2.61172 -0.00004 0.00015 -0.00081 -0.00068 2.61103 A25 1.79501 -0.00003 -0.00246 -0.00083 -0.00325 1.79176 A26 2.62334 0.00003 0.00154 0.00075 0.00224 2.62559 A27 2.57287 -0.00001 -0.00206 -0.00022 -0.00221 2.57066 A28 2.45835 -0.00007 0.00293 0.00028 0.00320 2.46155 A29 2.82517 0.00004 -0.00252 -0.00033 -0.00286 2.82231 D1 0.00180 0.00000 0.00028 0.00018 0.00046 0.00226 D2 -3.14112 0.00000 0.00016 0.00012 0.00029 -3.14083 D3 -3.13702 0.00000 0.00019 0.00008 0.00027 -3.13675 D4 0.00325 0.00000 0.00008 0.00002 0.00010 0.00334 D5 -0.00203 0.00001 -0.00028 -0.00005 -0.00033 -0.00236 D6 3.13260 -0.00001 -0.00035 -0.00013 -0.00048 3.13212 D7 3.13691 0.00000 -0.00020 0.00006 -0.00014 3.13677 D8 -0.01164 -0.00001 -0.00027 -0.00003 -0.00029 -0.01194 D9 0.00006 0.00000 0.00006 -0.00023 -0.00017 -0.00010 D10 3.14107 0.00001 -0.00039 -0.00001 -0.00041 3.14066 D11 -3.14018 0.00000 0.00017 -0.00016 0.00001 -3.14017 D12 0.00082 0.00000 -0.00028 0.00005 -0.00023 0.00059 D13 -0.00160 0.00001 -0.00037 0.00014 -0.00023 -0.00183 D14 -3.14146 0.00001 -0.00022 0.00015 -0.00007 -3.14153 D15 3.14059 0.00000 0.00008 -0.00008 0.00001 3.14060 D16 0.00073 0.00000 0.00023 -0.00006 0.00017 0.00089 D17 0.00141 -0.00001 0.00037 0.00000 0.00038 0.00178 D18 -3.14006 0.00000 0.00045 0.00005 0.00050 -3.13956 D19 3.14132 -0.00001 0.00023 -0.00001 0.00022 3.14154 D20 -0.00015 0.00000 0.00031 0.00004 0.00035 0.00020 D21 0.00040 0.00000 -0.00005 -0.00005 -0.00010 0.00030 D22 -3.13427 0.00001 0.00002 0.00004 0.00005 -3.13422 D23 -3.14131 -0.00001 -0.00013 -0.00010 -0.00022 -3.14153 D24 0.00720 0.00000 -0.00006 -0.00001 -0.00007 0.00713 D25 0.48015 0.00000 0.00286 0.00073 0.00355 0.48370 D26 -2.48605 0.00001 0.09031 0.02619 0.11649 -2.36956 D27 -2.62225 0.00000 0.00648 0.00085 0.00738 -2.61487 D28 -2.66849 -0.00001 0.00279 0.00065 0.00340 -2.66509 D29 0.64849 0.00000 0.09024 0.02611 0.11634 0.76484 D30 0.51229 -0.00002 0.00642 0.00076 0.00723 0.51952 D31 0.39480 -0.00001 -0.00913 -0.00152 -0.01070 0.38410 D32 -0.48170 0.00000 -0.00423 -0.00058 -0.00496 -0.48665 D33 -2.70829 -0.00002 -0.00555 -0.00142 -0.00692 -2.71520 D34 2.69841 0.00000 -0.00065 -0.00048 -0.00117 2.69723 D35 2.69608 -0.00003 0.00467 0.00036 0.00504 2.70112 D36 -1.01419 0.00005 0.00233 0.00294 0.00536 -1.00883 D37 -0.42108 0.00002 0.00070 -0.00069 0.00000 -0.42108 D38 0.36113 -0.00001 -0.00122 -0.00209 -0.00330 0.35783 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.016853 0.001800 NO RMS Displacement 0.004415 0.001200 NO Predicted change in Energy=-8.718624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 22:58:47 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961262 0.210495 -0.290380 2 6 0 0.785141 0.383345 1.090724 3 6 0 1.876246 0.820236 1.866935 4 6 0 3.105944 1.068491 1.231481 5 6 0 3.209587 0.871575 -0.155108 6 7 0 2.154038 0.449085 -0.904266 7 1 0 1.768513 0.963526 2.938543 8 1 0 0.146241 -0.120115 -0.925820 9 1 0 -0.182274 0.181132 1.539350 10 1 0 3.977749 1.406377 1.782799 11 1 0 4.148700 1.054280 -0.670269 12 47 0 2.390184 0.138359 -3.126039 13 47 0 0.174476 0.391479 -4.909253 14 47 0 2.762805 -0.280374 -5.767639 15 47 0 5.032346 -0.651336 -4.173792 16 47 0 7.491182 -1.767544 -3.764520 17 47 0 6.856908 0.481131 -2.218440 18 47 0 6.999679 2.420382 -0.400705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402978 0.000000 3 C 2.421361 1.408506 0.000000 4 C 2.766203 2.423915 1.406268 0.000000 5 C 2.347400 2.769188 2.422620 1.404331 0.000000 6 N 1.362532 2.420369 2.809710 2.418926 1.361587 7 H 3.412426 2.172110 1.086500 2.171129 3.414062 8 H 1.085056 2.174424 3.417113 3.850529 3.310821 9 H 2.157881 1.085378 2.180200 3.419732 3.853909 10 H 3.850635 3.423201 2.183335 1.085432 2.152108 11 H 3.319043 3.855487 3.414121 2.168915 1.086603 12 Ag 3.176158 4.518548 5.065459 4.512807 3.167879 13 Ag 4.688899 6.030979 6.999755 6.838162 5.660767 14 Ag 5.786784 7.168600 7.764280 7.136165 5.746921 15 Ag 5.691868 6.842839 6.972579 5.990475 4.668140 16 Ag 7.656510 8.553988 8.362858 7.227270 6.190708 17 Ag 6.208807 6.915669 6.450757 5.129977 4.208650 18 Ag 6.431038 6.707785 5.826854 4.433149 4.101698 6 7 8 9 10 6 N 0.000000 7 H 3.896210 0.000000 8 H 2.087032 4.328897 0.000000 9 H 3.391373 2.524965 2.505142 0.000000 10 H 3.385653 2.532308 4.934293 4.343533 0.000000 11 H 2.097544 4.324009 4.179018 4.939852 2.484097 12 Ag 2.255791 6.151953 3.153261 5.327778 5.312713 13 Ag 4.467875 8.028455 4.016249 6.461888 7.763920 14 Ag 4.955311 8.850621 5.505933 7.891677 7.831368 15 Ag 4.492815 7.990349 5.891141 7.779798 6.389626 16 Ag 6.448225 9.227065 8.044899 9.529444 7.293198 17 Ag 4.883141 7.260780 6.860424 7.985052 5.015530 18 Ag 5.255457 6.374802 7.327994 7.769074 3.863672 11 12 13 14 15 11 H 0.000000 12 Ag 3.156278 0.000000 13 Ag 5.848311 2.855396 0.000000 14 Ag 5.448411 2.700414 2.808498 0.000000 15 Ag 3.995575 2.949987 5.022676 2.797996 0.000000 16 Ag 5.358103 5.482728 7.714012 5.346186 2.731171 17 Ag 3.171706 4.570869 7.204402 5.471598 2.904291 18 Ag 3.172851 5.820869 8.427744 7.351814 5.248051 16 17 18 16 Ag 0.000000 17 Ag 2.801644 0.000000 18 Ag 5.394030 2.661811 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1366612 0.0753479 0.0539002 Leave Link 202 at Tue Jul 15 22:58:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1760.9321525363 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 22:59:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18514. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 22:59:24 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 22:59:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 22:59:47 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84121247006 DIIS: error= 1.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84121247006 IErMin= 1 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 2.67D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=9.52D-04 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84123208543 Delta-E= -0.000019615366 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84123208543 IErMin= 2 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 2.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.866D-01 0.109D+01 Coeff: -0.866D-01 0.109D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=1.29D-04 DE=-1.96D-05 OVMax= 3.43D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84123234091 Delta-E= -0.000000255481 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84123234091 IErMin= 3 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 4.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.510D+00 0.536D+00 Coeff: -0.459D-01 0.510D+00 0.536D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=7.03D-05 DE=-2.55D-07 OVMax= 2.60D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84123240277 Delta-E= -0.000000061866 Rises=F Damp=F DIIS: error= 8.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84123240277 IErMin= 4 ErrMin= 8.24D-06 ErrMax= 8.24D-06 EMaxC= 1.00D-01 BMatC= 4.47D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.945D-02 0.850D-01 0.327D+00 0.598D+00 Coeff: -0.945D-02 0.850D-01 0.327D+00 0.598D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=2.39D-05 DE=-6.19D-08 OVMax= 8.89D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84123241729 Delta-E= -0.000000014521 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84123241729 IErMin= 5 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 4.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.229D-02 0.125D+00 0.291D+00 0.582D+00 Coeff: -0.121D-02 0.229D-02 0.125D+00 0.291D+00 0.582D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=8.36D-06 DE=-1.45D-08 OVMax= 1.94D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84123241835 Delta-E= -0.000000001051 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84123241835 IErMin= 6 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 2.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.681D-03-0.115D-01 0.231D-01 0.798D-01 0.320D+00 0.588D+00 Coeff: 0.681D-03-0.115D-01 0.231D-01 0.798D-01 0.320D+00 0.588D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=3.69D-06 DE=-1.05D-09 OVMax= 9.75D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84123241851 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84123241851 IErMin= 7 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 4.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-03-0.659D-02-0.711D-02 0.115D-03 0.840D-01 0.319D+00 Coeff-Com: 0.610D+00 Coeff: 0.536D-03-0.659D-02-0.711D-02 0.115D-03 0.840D-01 0.319D+00 Coeff: 0.610D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=2.02D-06 DE=-1.69D-10 OVMax= 7.10D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84123241854 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84123241854 IErMin= 8 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 4.98D-12 BMatP= 6.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.999D-04-0.868D-03-0.390D-02-0.784D-02-0.760D-02 0.365D-01 Coeff-Com: 0.201D+00 0.783D+00 Coeff: 0.999D-04-0.868D-03-0.390D-02-0.784D-02-0.760D-02 0.365D-01 Coeff: 0.201D+00 0.783D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=1.09D-06 DE=-2.77D-11 OVMax= 4.44D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84123241855 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84123241855 IErMin= 8 ErrMin= 1.00D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 4.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-04 0.145D-02-0.502D-03-0.563D-02-0.320D-01-0.756D-01 Coeff-Com: -0.452D-01 0.569D+00 0.589D+00 Coeff: -0.954D-04 0.145D-02-0.502D-03-0.563D-02-0.320D-01-0.756D-01 Coeff: -0.452D-01 0.569D+00 0.589D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=7.08D-07 DE=-5.46D-12 OVMax= 2.36D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84123241855 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84123241855 IErMin=10 ErrMin= 5.37D-08 ErrMax= 5.37D-08 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 3.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-04 0.111D-02 0.522D-03-0.173D-02-0.192D-01-0.571D-01 Coeff-Com: -0.714D-01 0.195D+00 0.365D+00 0.587D+00 Coeff: -0.818D-04 0.111D-02 0.522D-03-0.173D-02-0.192D-01-0.571D-01 Coeff: -0.714D-01 0.195D+00 0.365D+00 0.587D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.37D-09 MaxDP=3.49D-07 DE=-4.55D-12 OVMax= 1.03D-06 SCF Done: E(UB+HF-LYP) = -1268.84123242 A.U. after 10 cycles Convg = 0.7371D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246201135950D+02 PE=-6.290914587230D+03 EE= 2.636521088680D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:02:48 2008, MaxMem= 1009254400 cpu: 677.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18514. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:03:07 2008, MaxMem= 1009254400 cpu: 33.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:03:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 23:04:31 2008, MaxMem= 1009254400 cpu: 248.4 (Enter /share/apps//g03/l716.exe) Dipole =-2.15862219D+00-4.65910978D-01 1.08377078D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005902 -0.000061361 0.000042932 2 6 -0.000095445 -0.000029663 -0.000091483 3 6 0.000091890 0.000081090 0.000073297 4 6 -0.000005364 -0.000028496 -0.000013257 5 6 0.000057655 0.000058547 0.000156343 6 7 -0.000101356 -0.000081459 -0.000163522 7 1 0.000022389 -0.000004605 0.000044716 8 1 -0.000073814 -0.000029473 -0.000052508 9 1 -0.000030942 -0.000012836 -0.000002076 10 1 0.000055578 0.000008033 0.000035550 11 1 0.000035518 0.000006250 -0.000011148 12 47 0.000017062 0.000182098 0.000184743 13 47 0.000060768 -0.000021881 -0.000127166 14 47 -0.000219063 -0.000061777 -0.000051357 15 47 0.000133585 0.000040890 -0.000032970 16 47 0.000084400 -0.000019367 0.000043345 17 47 0.000004855 -0.000048488 -0.000046222 18 47 -0.000031813 0.000022499 0.000010785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219063 RMS 0.000076656 Leave Link 716 at Tue Jul 15 23:04:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204858 RMS 0.000049759 Search for a local minimum. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Trust test= 1.54D+00 RLast= 1.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00094 0.00223 0.00256 0.00638 Eigenvalues --- 0.00945 0.01254 0.01855 0.01930 0.01999 Eigenvalues --- 0.02024 0.02049 0.02115 0.02162 0.02200 Eigenvalues --- 0.03036 0.03353 0.05003 0.05614 0.06543 Eigenvalues --- 0.07365 0.08337 0.08408 0.09499 0.11426 Eigenvalues --- 0.12897 0.14576 0.15988 0.16005 0.16087 Eigenvalues --- 0.16210 0.16614 0.21908 0.22041 0.22633 Eigenvalues --- 0.22983 0.24838 0.34933 0.34982 0.35185 Eigenvalues --- 0.35436 0.36271 0.41219 0.42444 0.44648 Eigenvalues --- 0.45990 0.51525 0.723181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.29245975D-06. Quartic linear search produced a step of 1.10200. Iteration 1 RMS(Cart)= 0.00556669 RMS(Int)= 0.00134281 Iteration 2 RMS(Cart)= 0.00047883 RMS(Int)= 0.00009522 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00009522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00004 0.00005 0.00001 0.00006 2.65130 R2 2.57481 0.00008 -0.00015 0.00002 -0.00013 2.57468 R3 2.05046 0.00009 -0.00009 0.00002 -0.00007 2.05039 R4 2.66169 0.00020 -0.00019 0.00003 -0.00016 2.66153 R5 2.05107 0.00003 -0.00003 0.00001 -0.00002 2.05105 R6 2.65746 0.00001 0.00004 0.00001 0.00005 2.65751 R7 2.05319 0.00004 -0.00003 0.00001 -0.00002 2.05317 R8 2.65380 0.00001 -0.00002 -0.00001 -0.00002 2.65378 R9 2.05117 0.00007 -0.00007 0.00002 -0.00005 2.05112 R10 2.57303 0.00020 -0.00017 0.00003 -0.00013 2.57289 R11 2.05338 0.00004 -0.00003 0.00002 -0.00001 2.05337 R12 4.26283 0.00002 -0.00065 -0.00004 -0.00069 4.26214 R13 5.39592 0.00010 -0.00157 0.00029 -0.00123 5.39468 R14 5.10304 0.00009 0.00035 0.00046 0.00083 5.10387 R15 5.57467 0.00012 -0.00022 0.00180 0.00153 5.57619 R16 5.30729 -0.00013 0.00247 -0.00021 0.00218 5.30947 R17 5.28745 0.00008 -0.00113 0.00007 -0.00099 5.28646 R18 5.16117 0.00010 -0.00036 0.00040 0.00005 5.16121 R19 5.48831 -0.00006 0.00068 -0.00057 0.00012 5.48843 R20 5.29434 -0.00002 0.00044 0.00008 0.00050 5.29484 R21 5.03009 0.00001 -0.00123 -0.00012 -0.00134 5.02875 A1 2.13157 -0.00003 -0.00003 0.00001 -0.00001 2.13156 A2 2.11735 0.00001 -0.00006 -0.00003 -0.00009 2.11726 A3 2.03426 0.00002 0.00009 0.00001 0.00010 2.03436 A4 2.07541 0.00003 -0.00005 0.00001 -0.00005 2.07536 A5 2.08959 -0.00003 0.00000 -0.00001 -0.00001 2.08957 A6 2.11819 0.00000 0.00005 0.00001 0.00006 2.11825 A7 2.07502 -0.00001 0.00004 -0.00002 0.00003 2.07504 A8 2.10323 0.00003 -0.00003 0.00003 0.00000 2.10323 A9 2.10494 -0.00003 -0.00001 -0.00001 -0.00003 2.10491 A10 2.07824 -0.00001 0.00000 0.00001 0.00001 2.07825 A11 2.12678 0.00001 -0.00008 -0.00001 -0.00009 2.12669 A12 2.07817 0.00000 0.00008 0.00000 0.00008 2.07825 A13 2.12887 0.00005 -0.00009 0.00002 -0.00008 2.12879 A14 2.10403 -0.00003 0.00003 0.00002 0.00004 2.10407 A15 2.05028 -0.00002 0.00007 -0.00004 0.00003 2.05032 A16 2.07726 -0.00003 0.00013 -0.00003 0.00010 2.07736 A17 2.10746 0.00000 -0.00065 -0.00024 -0.00089 2.10657 A18 2.09844 0.00003 0.00052 0.00026 0.00079 2.09923 A19 2.11958 0.00006 -0.00038 0.00025 -0.00053 2.11905 A20 3.10346 -0.00002 -0.00141 -0.00045 -0.00228 3.10119 A21 2.07196 -0.00001 -0.00026 0.00008 0.00020 2.07217 A22 2.09085 -0.00005 0.00049 -0.00034 0.00014 2.09099 A23 2.22076 0.00004 -0.00060 0.00043 -0.00017 2.22059 A24 2.61103 -0.00004 -0.00075 -0.00125 -0.00203 2.60900 A25 1.79176 -0.00001 -0.00359 -0.00092 -0.00441 1.78735 A26 2.62559 0.00003 0.00247 0.00092 0.00329 2.62888 A27 2.57066 -0.00001 -0.00244 -0.00021 -0.00250 2.56815 A28 2.46155 -0.00009 0.00353 0.00000 0.00352 2.46507 A29 2.82231 0.00005 -0.00316 -0.00018 -0.00334 2.81897 D1 0.00226 -0.00002 0.00051 -0.00022 0.00028 0.00254 D2 -3.14083 -0.00001 0.00032 -0.00012 0.00020 -3.14063 D3 -3.13675 0.00000 0.00030 -0.00005 0.00024 -3.13651 D4 0.00334 0.00000 0.00011 0.00005 0.00016 0.00350 D5 -0.00236 0.00001 -0.00036 0.00010 -0.00026 -0.00261 D6 3.13212 0.00000 -0.00052 -0.00037 -0.00089 3.13123 D7 3.13677 0.00000 -0.00016 -0.00006 -0.00021 3.13655 D8 -0.01194 -0.00001 -0.00032 -0.00053 -0.00085 -0.01278 D9 -0.00010 0.00000 -0.00019 0.00020 0.00001 -0.00009 D10 3.14066 0.00002 -0.00045 0.00008 -0.00037 3.14029 D11 -3.14017 -0.00001 0.00001 0.00009 0.00010 -3.14008 D12 0.00059 0.00001 -0.00025 -0.00003 -0.00029 0.00030 D13 -0.00183 0.00001 -0.00025 -0.00006 -0.00032 -0.00214 D14 -3.14153 0.00001 -0.00008 -0.00005 -0.00013 3.14152 D15 3.14060 0.00000 0.00001 0.00006 0.00006 3.14066 D16 0.00089 0.00000 0.00018 0.00007 0.00025 0.00114 D17 0.00178 -0.00002 0.00041 -0.00006 0.00036 0.00214 D18 -3.13956 0.00000 0.00055 0.00003 0.00059 -3.13897 D19 3.14154 -0.00002 0.00024 -0.00007 0.00018 -3.14146 D20 0.00020 0.00000 0.00038 0.00002 0.00041 0.00061 D21 0.00030 0.00000 -0.00011 0.00004 -0.00007 0.00023 D22 -3.13422 0.00002 0.00006 0.00051 0.00057 -3.13365 D23 -3.14153 -0.00001 -0.00024 -0.00005 -0.00030 3.14136 D24 0.00713 0.00000 -0.00008 0.00042 0.00034 0.00748 D25 0.48370 0.00000 0.00391 0.00038 0.00419 0.48789 D26 -2.36956 0.00002 0.12838 0.02961 0.15797 -2.21159 D27 -2.61487 -0.00001 0.00813 0.00052 0.00878 -2.60610 D28 -2.66509 -0.00001 0.00374 -0.00010 0.00354 -2.66155 D29 0.76484 0.00000 0.12821 0.02913 0.15732 0.92216 D30 0.51952 -0.00003 0.00796 0.00004 0.00813 0.52765 D31 0.38410 0.00000 -0.01179 -0.00100 -0.01291 0.37119 D32 -0.48665 -0.00001 -0.00546 -0.00065 -0.00644 -0.49309 D33 -2.71520 -0.00002 -0.00762 -0.00088 -0.00837 -2.72358 D34 2.69723 -0.00003 -0.00129 -0.00053 -0.00191 2.69533 D35 2.70112 -0.00003 0.00556 -0.00063 0.00493 2.70605 D36 -1.00883 0.00005 0.00591 0.00365 0.00980 -0.99903 D37 -0.42108 0.00002 0.00000 -0.00033 -0.00035 -0.42143 D38 0.35783 0.00000 -0.00364 -0.00213 -0.00575 0.35208 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022257 0.001800 NO RMS Displacement 0.005635 0.001200 NO Predicted change in Energy=-1.114065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 23:04:53 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963545 0.209220 -0.291604 2 6 0 0.786616 0.378703 1.089848 3 6 0 1.876193 0.817326 1.867074 4 6 0 3.105254 1.070666 1.232344 5 6 0 3.209861 0.876550 -0.154554 6 7 0 2.155738 0.452408 -0.904659 7 1 0 1.767763 0.958432 2.938890 8 1 0 0.149577 -0.122370 -0.927824 9 1 0 -0.180278 0.172677 1.537831 10 1 0 3.975812 1.410204 1.784564 11 1 0 4.148631 1.062654 -0.669116 12 47 0 2.391812 0.144817 -3.126505 13 47 0 0.176226 0.403257 -4.908063 14 47 0 2.760727 -0.287287 -5.766919 15 47 0 5.030818 -0.657800 -4.174668 16 47 0 7.488427 -1.773523 -3.756627 17 47 0 6.851531 0.480577 -2.219066 18 47 0 7.000473 2.424012 -0.407345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403010 0.000000 3 C 2.421283 1.408421 0.000000 4 C 2.766121 2.423882 1.406292 0.000000 5 C 2.347349 2.769206 2.422635 1.404318 0.000000 6 N 1.362462 2.420327 2.809593 2.418802 1.361517 7 H 3.412356 2.172024 1.086488 2.171124 3.414051 8 H 1.085022 2.174372 3.416971 3.850415 3.310760 9 H 2.157893 1.085367 2.180148 3.419712 3.853913 10 H 3.850531 3.423097 2.183280 1.085405 2.152126 11 H 3.318981 3.855500 3.414150 2.168928 1.086599 12 Ag 3.175021 4.517631 5.064974 4.512844 3.168143 13 Ag 4.687133 6.028940 6.997416 6.835879 5.658869 14 Ag 5.784069 7.166303 7.764047 7.138096 5.749337 15 Ag 5.689694 6.841251 6.973543 5.994261 4.672412 16 Ag 7.649296 8.546032 8.356774 7.224364 6.189018 17 Ag 6.201381 6.909594 6.447010 5.127868 4.204851 18 Ag 6.431423 6.710953 5.832038 4.437663 4.102107 6 7 8 9 10 6 N 0.000000 7 H 3.896081 0.000000 8 H 2.087005 4.328756 0.000000 9 H 3.391309 2.524923 2.505058 0.000000 10 H 3.385552 2.532202 4.934157 4.343436 0.000000 11 H 2.097499 4.324014 4.178953 4.939851 2.484190 12 Ag 2.255426 6.151457 3.151699 5.326580 5.313084 13 Ag 4.466333 8.025950 4.014884 6.459862 7.761575 14 Ag 4.955273 8.850361 5.501104 7.887994 7.834718 15 Ag 4.493507 7.991398 5.886867 7.776751 6.395476 16 Ag 6.444072 9.220603 8.036613 9.519875 7.292419 17 Ag 4.876365 7.257931 6.851792 7.978435 5.016276 18 Ag 5.254141 6.381729 7.327328 7.772735 3.870510 11 12 13 14 15 11 H 0.000000 12 Ag 3.157150 0.000000 13 Ag 5.846664 2.854744 0.000000 14 Ag 5.453092 2.700851 2.809649 0.000000 15 Ag 4.003387 2.950795 5.023025 2.797474 0.000000 16 Ag 5.360117 5.482021 7.715728 5.348020 2.731196 17 Ag 3.169674 4.563472 7.196971 5.469146 2.904355 18 Ag 3.170934 5.816212 8.420823 7.351981 5.250697 16 17 18 16 Ag 0.000000 17 Ag 2.801909 0.000000 18 Ag 5.392132 2.661100 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1366179 0.0753822 0.0539549 Leave Link 202 at Tue Jul 15 23:05:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.1448774364 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 23:05:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18513. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 23:05:30 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 23:05:41 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10219.3538176689 Leave Link 401 at Tue Jul 15 23:06:02 2008, MaxMem= 1009254400 cpu: 38.2 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84120554334 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84120554334 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 3.89D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.98D-05 MaxDP=1.07D-03 OVMax= 1.55D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84123367400 Delta-E= -0.000028130661 Rises=F Damp=F DIIS: error= 2.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84123367400 IErMin= 2 ErrMin= 2.92D-05 ErrMax= 2.92D-05 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 3.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-01 0.108D+01 Coeff: -0.821D-01 0.108D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.44D-06 MaxDP=1.41D-04 DE=-2.81D-05 OVMax= 4.33D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84123401120 Delta-E= -0.000000337200 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84123401120 IErMin= 3 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 5.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.528D+00 0.517D+00 Coeff: -0.452D-01 0.528D+00 0.517D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=8.86D-05 DE=-3.37D-07 OVMax= 2.95D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84123411353 Delta-E= -0.000000102333 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84123411353 IErMin= 4 ErrMin= 1.02D-05 ErrMax= 1.02D-05 EMaxC= 1.00D-01 BMatC= 6.57D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-02 0.884D-01 0.318D+00 0.603D+00 Coeff: -0.938D-02 0.884D-01 0.318D+00 0.603D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.98D-05 DE=-1.02D-07 OVMax= 8.82D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84123413486 Delta-E= -0.000000021331 Rises=F Damp=F DIIS: error= 3.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84123413486 IErMin= 5 ErrMin= 3.34D-06 ErrMax= 3.34D-06 EMaxC= 1.00D-01 BMatC= 6.74D-09 BMatP= 6.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.488D-02 0.145D+00 0.338D+00 0.514D+00 Coeff: -0.154D-02 0.488D-02 0.145D+00 0.338D+00 0.514D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.36D-05 DE=-2.13D-08 OVMax= 3.07D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84123413700 Delta-E= -0.000000002135 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84123413700 IErMin= 6 ErrMin= 2.01D-06 ErrMax= 2.01D-06 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 6.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-03-0.126D-01 0.358D-01 0.108D+00 0.317D+00 0.551D+00 Coeff: 0.634D-03-0.126D-01 0.358D-01 0.108D+00 0.317D+00 0.551D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=6.55D-06 DE=-2.14D-09 OVMax= 1.21D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84123413735 Delta-E= -0.000000000356 Rises=F Damp=F DIIS: error= 6.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84123413735 IErMin= 7 ErrMin= 6.51D-07 ErrMax= 6.51D-07 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 1.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-03-0.815D-02-0.364D-02 0.847D-02 0.940D-01 0.302D+00 Coeff-Com: 0.607D+00 Coeff: 0.614D-03-0.815D-02-0.364D-02 0.847D-02 0.940D-01 0.302D+00 Coeff: 0.607D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=2.53D-06 DE=-3.56D-10 OVMax= 9.75D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84123413744 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84123413744 IErMin= 8 ErrMin= 2.46D-07 ErrMax= 2.46D-07 EMaxC= 1.00D-01 BMatC= 2.97D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.272D-02-0.660D-02-0.971D-02 0.833D-02 0.882D-01 Coeff-Com: 0.351D+00 0.571D+00 Coeff: 0.244D-03-0.272D-02-0.660D-02-0.971D-02 0.833D-02 0.882D-01 Coeff: 0.351D+00 0.571D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=1.44D-06 DE=-9.19D-11 OVMax= 5.53D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84123413745 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84123413745 IErMin= 9 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 2.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-04 0.149D-02-0.107D-02-0.691D-02-0.283D-01-0.665D-01 Coeff-Com: -0.417D-01 0.288D+00 0.856D+00 Coeff: -0.887D-04 0.149D-02-0.107D-02-0.691D-02-0.283D-01-0.665D-01 Coeff: -0.417D-01 0.288D+00 0.856D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=1.19D-06 DE=-1.82D-12 OVMax= 4.75D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84123413746 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84123413746 IErMin=10 ErrMin= 2.74D-08 ErrMax= 2.74D-08 EMaxC= 1.00D-01 BMatC= 9.21D-13 BMatP= 5.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.843D-04 0.120D-02 0.403D-03-0.200D-02-0.164D-01-0.497D-01 Coeff-Com: -0.752D-01 0.628D-01 0.433D+00 0.646D+00 Coeff: -0.843D-04 0.120D-02 0.403D-03-0.200D-02-0.164D-01-0.497D-01 Coeff: -0.752D-01 0.628D-01 0.433D+00 0.646D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=5.29D-07 DE=-1.14D-11 OVMax= 1.42D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84123413747 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84123413747 IErMin=11 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 1.47D-13 BMatP= 9.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.247D-03 0.394D-03 0.660D-03-0.180D-02-0.999D-02 Coeff-Com: -0.258D-01-0.296D-01 0.228D-01 0.280D+00 0.763D+00 Coeff: -0.207D-04 0.247D-03 0.394D-03 0.660D-03-0.180D-02-0.999D-02 Coeff: -0.258D-01-0.296D-01 0.228D-01 0.280D+00 0.763D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=1.96D-07 DE=-1.41D-11 OVMax= 6.91D-07 SCF Done: E(UB+HF-LYP) = -1268.84123414 A.U. after 11 cycles Convg = 0.5341D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246207705652D+02 PE=-6.291342033199D+03 EE= 2.636735151060D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:09:16 2008, MaxMem= 1009254400 cpu: 728.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4472 LenP2D= 18513. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:09:35 2008, MaxMem= 1009254400 cpu: 32.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:09:45 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 23:10:59 2008, MaxMem= 1009254400 cpu: 249.9 (Enter /share/apps//g03/l716.exe) Dipole =-2.15706965D+00-4.68323201D-01 1.08768413D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038771 -0.000071576 0.000122000 2 6 -0.000125152 -0.000046404 -0.000154296 3 6 0.000134190 0.000138723 0.000098350 4 6 -0.000018348 -0.000050958 0.000000761 5 6 0.000082945 0.000075683 0.000194961 6 7 -0.000114307 -0.000055526 -0.000207075 7 1 0.000026790 -0.000015833 0.000055891 8 1 -0.000086378 -0.000040760 -0.000072251 9 1 -0.000037238 -0.000012658 0.000002468 10 1 0.000072372 0.000006948 0.000041995 11 1 0.000043266 0.000010076 -0.000020435 12 47 0.000049894 0.000117530 0.000125784 13 47 0.000098882 -0.000034173 -0.000153915 14 47 -0.000280762 -0.000018464 -0.000026137 15 47 0.000137216 0.000039666 -0.000007971 16 47 0.000075069 -0.000009493 0.000047900 17 47 0.000018113 -0.000103143 -0.000101975 18 47 -0.000037781 0.000070360 0.000053944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280762 RMS 0.000092076 Leave Link 716 at Tue Jul 15 23:11:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270560 RMS 0.000062647 Search for a local minimum. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 31 32 Trust test= 1.54D+00 RLast= 2.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00093 0.00219 0.00259 0.00643 Eigenvalues --- 0.00918 0.01186 0.01854 0.01930 0.01994 Eigenvalues --- 0.02025 0.02038 0.02120 0.02153 0.02168 Eigenvalues --- 0.03039 0.03352 0.04777 0.05417 0.06544 Eigenvalues --- 0.07373 0.08168 0.08435 0.09493 0.11478 Eigenvalues --- 0.13306 0.14781 0.15994 0.16007 0.16106 Eigenvalues --- 0.16208 0.16597 0.21994 0.22216 0.22616 Eigenvalues --- 0.22955 0.24817 0.34934 0.34982 0.35185 Eigenvalues --- 0.35438 0.36267 0.41203 0.42406 0.44763 Eigenvalues --- 0.45993 0.51625 0.753271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.38997450D-06. Quartic linear search produced a step of 0.87675. Iteration 1 RMS(Cart)= 0.00582487 RMS(Int)= 0.00181653 Iteration 2 RMS(Cart)= 0.00070328 RMS(Int)= 0.00014521 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00014520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65130 0.00003 0.00005 0.00000 0.00005 2.65136 R2 2.57468 0.00013 -0.00012 0.00005 -0.00007 2.57461 R3 2.05039 0.00012 -0.00006 0.00004 -0.00002 2.05038 R4 2.66153 0.00027 -0.00014 0.00007 -0.00007 2.66146 R5 2.05105 0.00004 -0.00002 0.00001 -0.00001 2.05104 R6 2.65751 0.00000 0.00004 0.00000 0.00004 2.65755 R7 2.05317 0.00005 -0.00002 0.00002 0.00000 2.05316 R8 2.65378 0.00002 -0.00002 0.00000 -0.00002 2.65375 R9 2.05112 0.00008 -0.00004 0.00003 -0.00002 2.05110 R10 2.57289 0.00026 -0.00012 0.00007 -0.00005 2.57285 R11 2.05337 0.00005 -0.00001 0.00003 0.00002 2.05340 R12 4.26214 0.00007 -0.00060 0.00016 -0.00045 4.26169 R13 5.39468 0.00011 -0.00108 0.00048 -0.00052 5.39417 R14 5.10387 0.00006 0.00072 0.00044 0.00119 5.10506 R15 5.57619 0.00010 0.00134 0.00126 0.00251 5.57870 R16 5.30947 -0.00018 0.00191 -0.00064 0.00112 5.31059 R17 5.28646 0.00010 -0.00086 0.00036 -0.00037 5.28609 R18 5.16121 0.00010 0.00004 0.00038 0.00043 5.16165 R19 5.48843 -0.00007 0.00011 -0.00063 -0.00051 5.48793 R20 5.29484 -0.00002 0.00044 0.00002 0.00043 5.29527 R21 5.02875 0.00008 -0.00118 0.00015 -0.00103 5.02772 A1 2.13156 -0.00003 -0.00001 0.00001 -0.00001 2.13155 A2 2.11726 0.00002 -0.00008 0.00000 -0.00008 2.11718 A3 2.03436 0.00001 0.00009 0.00000 0.00008 2.03445 A4 2.07536 0.00004 -0.00004 0.00002 -0.00002 2.07534 A5 2.08957 -0.00003 -0.00001 -0.00002 -0.00003 2.08954 A6 2.11825 -0.00001 0.00005 0.00000 0.00005 2.11830 A7 2.07504 -0.00001 0.00002 -0.00002 0.00000 2.07505 A8 2.10323 0.00003 0.00000 0.00003 0.00003 2.10326 A9 2.10491 -0.00003 -0.00002 -0.00001 -0.00004 2.10488 A10 2.07825 -0.00001 0.00001 0.00000 0.00001 2.07826 A11 2.12669 0.00001 -0.00008 0.00000 -0.00008 2.12660 A12 2.07825 0.00000 0.00007 0.00000 0.00007 2.07832 A13 2.12879 0.00006 -0.00007 0.00003 -0.00003 2.12876 A14 2.10407 -0.00003 0.00004 0.00001 0.00005 2.10413 A15 2.05032 -0.00003 0.00003 -0.00005 -0.00002 2.05030 A16 2.07736 -0.00005 0.00009 -0.00004 0.00005 2.07741 A17 2.10657 0.00004 -0.00078 -0.00013 -0.00091 2.10567 A18 2.09923 0.00001 0.00069 0.00016 0.00085 2.10008 A19 2.11905 0.00008 -0.00046 0.00016 -0.00098 2.11807 A20 3.10119 -0.00002 -0.00200 -0.00051 -0.00304 3.09815 A21 2.07217 -0.00002 0.00018 0.00015 0.00100 2.07316 A22 2.09099 -0.00006 0.00012 -0.00032 -0.00021 2.09078 A23 2.22059 0.00004 -0.00015 0.00037 0.00021 2.22079 A24 2.60900 -0.00004 -0.00178 -0.00119 -0.00299 2.60601 A25 1.78735 -0.00001 -0.00387 -0.00104 -0.00477 1.78257 A26 2.62888 0.00004 0.00289 0.00096 0.00371 2.63259 A27 2.56815 -0.00001 -0.00219 -0.00030 -0.00230 2.56586 A28 2.46507 -0.00011 0.00309 -0.00006 0.00302 2.46809 A29 2.81897 0.00008 -0.00293 -0.00016 -0.00310 2.81586 D1 0.00254 -0.00002 0.00025 -0.00003 0.00022 0.00276 D2 -3.14063 -0.00001 0.00018 -0.00001 0.00016 -3.14047 D3 -3.13651 -0.00001 0.00021 -0.00005 0.00016 -3.13635 D4 0.00350 0.00001 0.00014 -0.00003 0.00011 0.00361 D5 -0.00261 0.00002 -0.00022 0.00010 -0.00012 -0.00273 D6 3.13123 0.00000 -0.00078 -0.00051 -0.00128 3.12995 D7 3.13655 0.00001 -0.00019 0.00012 -0.00007 3.13649 D8 -0.01278 -0.00001 -0.00074 -0.00049 -0.00123 -0.01402 D9 -0.00009 0.00000 0.00001 -0.00013 -0.00012 -0.00022 D10 3.14029 0.00003 -0.00032 0.00019 -0.00013 3.14016 D11 -3.14008 -0.00001 0.00008 -0.00015 -0.00007 -3.14014 D12 0.00030 0.00001 -0.00025 0.00017 -0.00008 0.00023 D13 -0.00214 0.00003 -0.00028 0.00022 -0.00006 -0.00220 D14 3.14152 0.00002 -0.00012 0.00019 0.00008 -3.14159 D15 3.14066 0.00000 0.00006 -0.00011 -0.00005 3.14061 D16 0.00114 -0.00001 0.00022 -0.00013 0.00009 0.00123 D17 0.00214 -0.00003 0.00031 -0.00015 0.00017 0.00231 D18 -3.13897 -0.00001 0.00052 -0.00014 0.00037 -3.13860 D19 -3.14146 -0.00002 0.00016 -0.00012 0.00003 -3.14143 D20 0.00061 0.00000 0.00036 -0.00012 0.00024 0.00085 D21 0.00023 0.00000 -0.00006 -0.00002 -0.00008 0.00015 D22 -3.13365 0.00002 0.00050 0.00059 0.00109 -3.13256 D23 3.14136 -0.00002 -0.00026 -0.00002 -0.00028 3.14108 D24 0.00748 0.00000 0.00030 0.00059 0.00089 0.00837 D25 0.48789 0.00000 0.00367 0.00009 0.00361 0.49150 D26 -2.21159 0.00002 0.13850 0.03198 0.17044 -2.04115 D27 -2.60610 -0.00002 0.00770 0.00030 0.00818 -2.59792 D28 -2.66155 -0.00002 0.00310 -0.00053 0.00243 -2.65912 D29 0.92216 0.00000 0.13793 0.03136 0.16926 1.09142 D30 0.52765 -0.00004 0.00713 -0.00032 0.00699 0.53465 D31 0.37119 0.00000 -0.01132 -0.00154 -0.01302 0.35817 D32 -0.49309 -0.00001 -0.00565 -0.00089 -0.00701 -0.50011 D33 -2.72358 -0.00002 -0.00734 -0.00134 -0.00851 -2.73208 D34 2.69533 -0.00004 -0.00167 -0.00069 -0.00250 2.69283 D35 2.70605 -0.00003 0.00432 -0.00013 0.00417 2.71022 D36 -0.99903 0.00005 0.00859 0.00389 0.01281 -0.98622 D37 -0.42143 0.00002 -0.00031 0.00035 0.00002 -0.42141 D38 0.35208 0.00001 -0.00504 -0.00151 -0.00653 0.34555 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.023103 0.001800 NO RMS Displacement 0.005977 0.001200 NO Predicted change in Energy=-1.206386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 23:11:21 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965591 0.209016 -0.292997 2 6 0 0.787446 0.374772 1.088777 3 6 0 1.875543 0.813986 1.867675 4 6 0 3.104456 1.071500 1.234293 5 6 0 3.210387 0.880750 -0.152960 6 7 0 2.157636 0.456142 -0.904681 7 1 0 1.766170 0.952399 2.939744 8 1 0 0.152674 -0.122747 -0.930456 9 1 0 -0.179269 0.165514 1.535639 10 1 0 3.973885 1.411604 1.787921 11 1 0 4.149153 1.069764 -0.666494 12 47 0 2.394460 0.151531 -3.126618 13 47 0 0.178579 0.415482 -4.906562 14 47 0 2.757749 -0.296615 -5.765783 15 47 0 5.030228 -0.664135 -4.176590 16 47 0 7.486404 -1.779756 -3.748488 17 47 0 6.847063 0.481437 -2.221983 18 47 0 7.000573 2.429879 -0.416836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403037 0.000000 3 C 2.421261 1.408384 0.000000 4 C 2.766087 2.423869 1.406312 0.000000 5 C 2.347328 2.769219 2.422650 1.404306 0.000000 6 N 1.362424 2.420314 2.809553 2.418748 1.361493 7 H 3.412354 2.172011 1.086486 2.171119 3.414046 8 H 1.085014 2.174342 3.416911 3.850374 3.310758 9 H 2.157894 1.085363 2.180141 3.419718 3.853920 10 H 3.850490 3.423043 2.183243 1.085395 2.152151 11 H 3.318954 3.855524 3.414197 2.168959 1.086612 12 Ag 3.174016 4.516845 5.064689 4.513089 3.168618 13 Ag 4.684762 6.026315 6.994910 6.833828 5.657302 14 Ag 5.780906 7.163648 7.764110 7.140939 5.752813 15 Ag 5.689109 6.841391 6.976390 5.999890 4.678471 16 Ag 7.643077 8.539155 8.351679 7.222134 6.187926 17 Ag 6.195717 6.905901 6.446077 5.128462 4.203061 18 Ag 6.431841 6.715153 5.839181 4.444226 4.103040 6 7 8 9 10 6 N 0.000000 7 H 3.896039 0.000000 8 H 2.087019 4.328713 0.000000 9 H 3.391276 2.524962 2.504976 0.000000 10 H 3.385525 2.532108 4.934113 4.343395 0.000000 11 H 2.097476 4.324042 4.178948 4.939868 2.484296 12 Ag 2.255188 6.151169 3.150232 5.325497 5.313667 13 Ag 4.464680 8.023293 4.012453 6.456972 7.759685 14 Ag 4.955511 8.850393 5.495183 7.883553 7.839353 15 Ag 4.495797 7.994340 5.883963 7.775393 6.403120 16 Ag 6.440671 9.215107 8.029357 9.511499 7.292077 17 Ag 4.871001 7.258147 6.844555 7.974263 5.019930 18 Ag 5.252397 6.391287 7.326215 7.777509 3.880551 11 12 13 14 15 11 H 0.000000 12 Ag 3.158212 0.000000 13 Ag 5.845658 2.854470 0.000000 14 Ag 5.459464 2.701483 2.810242 0.000000 15 Ag 4.012913 2.952122 5.023637 2.797278 0.000000 16 Ag 5.362434 5.481285 7.717805 5.350641 2.731425 17 Ag 3.169289 4.555532 7.188880 5.466843 2.904086 18 Ag 3.169043 5.809480 8.411601 7.351636 5.252707 16 17 18 16 Ag 0.000000 17 Ag 2.802136 0.000000 18 Ag 5.390451 2.660554 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1365249 0.0754256 0.0540151 Leave Link 202 at Tue Jul 15 23:11:32 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.2734128790 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 23:11:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18514. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 23:11:58 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 23:12:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10219.1749436050 Leave Link 401 at Tue Jul 15 23:12:30 2008, MaxMem= 1009254400 cpu: 38.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84120894664 DIIS: error= 2.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84120894664 IErMin= 1 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 3.78D-05 BMatP= 3.78D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.32D-05 MaxDP=1.07D-03 OVMax= 1.27D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84123551343 Delta-E= -0.000026566790 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84123551343 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 3.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-01 0.108D+01 Coeff: -0.752D-01 0.108D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=1.36D-04 DE=-2.66D-05 OVMax= 4.15D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84123577712 Delta-E= -0.000000263695 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84123577712 IErMin= 2 ErrMin= 2.44D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.579D+00 0.467D+00 Coeff: -0.455D-01 0.579D+00 0.467D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=8.31D-05 DE=-2.64D-07 OVMax= 2.21D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84123590488 Delta-E= -0.000000127756 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84123590488 IErMin= 4 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 6.87D-08 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.114D+00 0.295D+00 0.602D+00 Coeff: -0.107D-01 0.114D+00 0.295D+00 0.602D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.33D-07 MaxDP=4.06D-05 DE=-1.28D-07 OVMax= 4.34D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84123592332 Delta-E= -0.000000018442 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84123592332 IErMin= 5 ErrMin= 5.46D-06 ErrMax= 5.46D-06 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 6.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.441D-02 0.142D+00 0.376D+00 0.479D+00 Coeff: -0.154D-02 0.441D-02 0.142D+00 0.376D+00 0.479D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=1.80D-05 DE=-1.84D-08 OVMax= 4.93D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84123592696 Delta-E= -0.000000003640 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84123592696 IErMin= 6 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 9.63D-10 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.142D-01 0.373D-01 0.119D+00 0.259D+00 0.598D+00 Coeff: 0.657D-03-0.142D-01 0.373D-01 0.119D+00 0.259D+00 0.598D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=4.99D-06 DE=-3.64D-09 OVMax= 1.23D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84123592729 Delta-E= -0.000000000329 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84123592729 IErMin= 7 ErrMin= 4.22D-07 ErrMax= 4.22D-07 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 9.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.839D-02-0.275D-02 0.718D-02 0.637D-01 0.295D+00 Coeff-Com: 0.644D+00 Coeff: 0.589D-03-0.839D-02-0.275D-02 0.718D-02 0.637D-01 0.295D+00 Coeff: 0.644D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.09D-08 MaxDP=2.40D-06 DE=-3.29D-10 OVMax= 8.76D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84123592736 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84123592736 IErMin= 8 ErrMin= 2.98D-07 ErrMax= 2.98D-07 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.228D-02-0.636D-02-0.122D-01-0.320D-02 0.660D-01 Coeff-Com: 0.350D+00 0.608D+00 Coeff: 0.203D-03-0.228D-02-0.636D-02-0.122D-01-0.320D-02 0.660D-01 Coeff: 0.350D+00 0.608D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=1.39D-06 DE=-7.28D-11 OVMax= 5.47D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84123592739 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84123592739 IErMin= 9 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.791D-04 0.146D-02-0.128D-02-0.689D-02-0.200D-01-0.627D-01 Coeff-Com: -0.435D-01 0.295D+00 0.838D+00 Coeff: -0.791D-04 0.146D-02-0.128D-02-0.689D-02-0.200D-01-0.627D-01 Coeff: -0.435D-01 0.295D+00 0.838D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=9.71D-07 DE=-2.55D-11 OVMax= 4.92D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84123592739 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84123592739 IErMin=10 ErrMin= 3.29D-08 ErrMax= 3.29D-08 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 4.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-04 0.119D-02 0.282D-03-0.183D-02-0.105D-01-0.465D-01 Coeff-Com: -0.789D-01 0.641D-01 0.452D+00 0.620D+00 Coeff: -0.772D-04 0.119D-02 0.282D-03-0.183D-02-0.105D-01-0.465D-01 Coeff: -0.789D-01 0.641D-01 0.452D+00 0.620D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=4.90D-07 DE=-3.18D-12 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84123592738 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.84123592739 IErMin=11 ErrMin= 1.67D-08 ErrMax= 1.67D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04 0.182D-03 0.429D-03 0.100D-02 0.182D-03-0.706D-02 Coeff-Com: -0.254D-01-0.417D-01 0.644D-02 0.257D+00 0.809D+00 Coeff: -0.160D-04 0.182D-03 0.429D-03 0.100D-02 0.182D-03-0.706D-02 Coeff: -0.254D-01-0.417D-01 0.644D-02 0.257D+00 0.809D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=2.80D-07 DE= 6.82D-12 OVMax= 8.91D-07 SCF Done: E(UB+HF-LYP) = -1268.84123593 A.U. after 11 cycles Convg = 0.6133D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246210122541D+02 PE=-6.291601283586D+03 EE= 2.636865622526D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:15:44 2008, MaxMem= 1009254400 cpu: 729.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18514. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:16:03 2008, MaxMem= 1009254400 cpu: 33.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:16:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 23:17:27 2008, MaxMem= 1009254400 cpu: 249.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.15622724D+00-4.72114150D-01 1.09361612D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060297 -0.000076417 0.000175257 2 6 -0.000137153 -0.000045529 -0.000189873 3 6 0.000159434 0.000151889 0.000110534 4 6 -0.000028456 -0.000058745 0.000014291 5 6 0.000099062 0.000079373 0.000196895 6 7 -0.000108829 -0.000028977 -0.000214007 7 1 0.000024554 -0.000019182 0.000057903 8 1 -0.000085375 -0.000043991 -0.000082256 9 1 -0.000038709 -0.000010103 0.000006376 10 1 0.000075215 0.000007502 0.000043515 11 1 0.000044669 0.000013821 -0.000029157 12 47 0.000083915 0.000047863 0.000052265 13 47 0.000121628 -0.000043847 -0.000167020 14 47 -0.000303736 0.000025747 0.000014761 15 47 0.000115969 0.000032041 0.000013604 16 47 0.000056395 0.000005490 0.000046525 17 47 0.000028747 -0.000144672 -0.000136593 18 47 -0.000047032 0.000107739 0.000086980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303736 RMS 0.000099991 Leave Link 716 at Tue Jul 15 23:17:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294940 RMS 0.000069029 Search for a local minimum. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 Trust test= 1.48D+00 RLast= 2.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00095 0.00219 0.00265 0.00644 Eigenvalues --- 0.00900 0.01123 0.01854 0.01930 0.01978 Eigenvalues --- 0.02025 0.02033 0.02111 0.02133 0.02167 Eigenvalues --- 0.03030 0.03351 0.04431 0.05372 0.06558 Eigenvalues --- 0.07378 0.08029 0.08465 0.09490 0.11398 Eigenvalues --- 0.13262 0.14645 0.15998 0.16013 0.16116 Eigenvalues --- 0.16177 0.16434 0.22010 0.22376 0.22772 Eigenvalues --- 0.23096 0.24661 0.34934 0.34982 0.35184 Eigenvalues --- 0.35443 0.36189 0.41198 0.42377 0.44807 Eigenvalues --- 0.45983 0.51685 0.716931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.60958330D-06. Quartic linear search produced a step of 0.63479. Iteration 1 RMS(Cart)= 0.00427053 RMS(Int)= 0.00080642 Iteration 2 RMS(Cart)= 0.00037057 RMS(Int)= 0.00010568 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00010568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65136 0.00002 0.00003 0.00000 0.00003 2.65139 R2 2.57461 0.00016 -0.00004 0.00005 0.00000 2.57461 R3 2.05038 0.00012 -0.00001 0.00005 0.00004 2.05042 R4 2.66146 0.00029 -0.00004 0.00007 0.00003 2.66149 R5 2.05104 0.00004 0.00000 0.00002 0.00001 2.05105 R6 2.65755 -0.00001 0.00002 0.00000 0.00003 2.65757 R7 2.05316 0.00005 0.00000 0.00002 0.00002 2.05318 R8 2.65375 0.00003 -0.00001 0.00000 -0.00001 2.65374 R9 2.05110 0.00009 -0.00001 0.00003 0.00002 2.05112 R10 2.57285 0.00028 -0.00003 0.00007 0.00004 2.57289 R11 2.05340 0.00006 0.00002 0.00005 0.00007 2.05346 R12 4.26169 0.00010 -0.00028 0.00014 -0.00015 4.26154 R13 5.39417 0.00012 -0.00033 0.00144 0.00118 5.39534 R14 5.10506 0.00003 0.00076 0.00036 0.00113 5.10619 R15 5.57870 0.00005 0.00159 0.00115 0.00267 5.58137 R16 5.31059 -0.00021 0.00071 -0.00111 -0.00052 5.31007 R17 5.28609 0.00010 -0.00024 0.00059 0.00047 5.28656 R18 5.16165 0.00008 0.00027 0.00060 0.00089 5.16253 R19 5.48793 -0.00007 -0.00032 -0.00102 -0.00133 5.48660 R20 5.29527 -0.00002 0.00027 -0.00008 0.00017 5.29544 R21 5.02772 0.00013 -0.00066 0.00024 -0.00041 5.02731 A1 2.13155 -0.00003 0.00000 0.00001 0.00001 2.13156 A2 2.11718 0.00002 -0.00005 0.00001 -0.00004 2.11715 A3 2.03445 0.00001 0.00005 -0.00002 0.00003 2.03448 A4 2.07534 0.00004 -0.00001 0.00002 0.00001 2.07535 A5 2.08954 -0.00003 -0.00002 -0.00002 -0.00004 2.08951 A6 2.11830 -0.00002 0.00003 0.00000 0.00003 2.11833 A7 2.07505 -0.00001 0.00000 -0.00003 -0.00002 2.07502 A8 2.10326 0.00003 0.00002 0.00003 0.00006 2.10332 A9 2.10488 -0.00002 -0.00002 -0.00001 -0.00003 2.10484 A10 2.07826 -0.00001 0.00001 0.00001 0.00002 2.07828 A11 2.12660 0.00001 -0.00005 -0.00002 -0.00007 2.12653 A12 2.07832 0.00000 0.00004 0.00001 0.00005 2.07837 A13 2.12876 0.00006 -0.00002 0.00002 0.00000 2.12876 A14 2.10413 -0.00003 0.00003 0.00005 0.00008 2.10421 A15 2.05030 -0.00003 -0.00001 -0.00007 -0.00009 2.05021 A16 2.07741 -0.00006 0.00003 -0.00004 -0.00001 2.07739 A17 2.10567 0.00007 -0.00058 -0.00018 -0.00075 2.10491 A18 2.10008 -0.00001 0.00054 0.00021 0.00075 2.10083 A19 2.11807 0.00008 -0.00062 -0.00095 -0.00212 2.11595 A20 3.09815 -0.00002 -0.00193 0.00072 -0.00166 3.09649 A21 2.07316 -0.00003 0.00063 0.00144 0.00262 2.07578 A22 2.09078 -0.00005 -0.00013 -0.00047 -0.00062 2.09016 A23 2.22079 0.00004 0.00013 0.00060 0.00072 2.22151 A24 2.60601 -0.00004 -0.00190 -0.00105 -0.00295 2.60307 A25 1.78257 -0.00002 -0.00303 -0.00162 -0.00458 1.77800 A26 2.63259 0.00004 0.00235 0.00073 0.00300 2.63559 A27 2.56586 -0.00002 -0.00146 0.00047 -0.00091 2.56495 A28 2.46809 -0.00014 0.00192 -0.00067 0.00124 2.46933 A29 2.81586 0.00011 -0.00197 0.00042 -0.00155 2.81431 D1 0.00276 -0.00003 0.00014 -0.00027 -0.00013 0.00263 D2 -3.14047 -0.00001 0.00010 -0.00016 -0.00005 -3.14052 D3 -3.13635 -0.00001 0.00010 -0.00010 0.00000 -3.13634 D4 0.00361 0.00001 0.00007 0.00002 0.00009 0.00369 D5 -0.00273 0.00002 -0.00008 0.00014 0.00007 -0.00267 D6 3.12995 0.00000 -0.00082 -0.00065 -0.00147 3.12848 D7 3.13649 0.00001 -0.00004 -0.00002 -0.00007 3.13642 D8 -0.01402 -0.00001 -0.00078 -0.00082 -0.00160 -0.01561 D9 -0.00022 0.00000 -0.00008 0.00018 0.00010 -0.00012 D10 3.14016 0.00003 -0.00009 0.00016 0.00008 3.14023 D11 -3.14014 -0.00001 -0.00004 0.00006 0.00002 -3.14013 D12 0.00023 0.00002 -0.00005 0.00004 0.00000 0.00022 D13 -0.00220 0.00003 -0.00004 0.00004 0.00000 -0.00221 D14 -3.14159 0.00002 0.00005 -0.00003 0.00002 -3.14157 D15 3.14061 0.00000 -0.00003 0.00005 0.00002 3.14063 D16 0.00123 -0.00001 0.00006 -0.00002 0.00004 0.00127 D17 0.00231 -0.00003 0.00011 -0.00017 -0.00007 0.00224 D18 -3.13860 -0.00001 0.00024 -0.00014 0.00010 -3.13850 D19 -3.14143 -0.00003 0.00002 -0.00011 -0.00009 -3.14152 D20 0.00085 0.00000 0.00015 -0.00008 0.00008 0.00092 D21 0.00015 0.00001 -0.00005 0.00009 0.00004 0.00019 D22 -3.13256 0.00003 0.00069 0.00088 0.00157 -3.13098 D23 3.14108 -0.00002 -0.00018 0.00005 -0.00012 3.14095 D24 0.00837 0.00000 0.00057 0.00085 0.00141 0.00978 D25 0.49150 0.00000 0.00229 -0.00143 0.00080 0.49230 D26 -2.04115 0.00001 0.10820 0.03209 0.14026 -1.90089 D27 -2.59792 -0.00001 0.00519 -0.00187 0.00342 -2.59450 D28 -2.65912 -0.00002 0.00154 -0.00223 -0.00076 -2.65988 D29 1.09142 -0.00001 0.10744 0.03128 0.13870 1.23012 D30 0.53465 -0.00004 0.00444 -0.00268 0.00186 0.53651 D31 0.35817 -0.00002 -0.00827 -0.00049 -0.00885 0.34932 D32 -0.50011 -0.00002 -0.00445 0.00148 -0.00322 -0.50333 D33 -2.73208 -0.00003 -0.00540 -0.00092 -0.00622 -2.73831 D34 2.69283 -0.00003 -0.00159 0.00106 -0.00060 2.69223 D35 2.71022 -0.00003 0.00265 -0.00030 0.00233 2.71256 D36 -0.98622 0.00006 0.00813 0.00698 0.01529 -0.97093 D37 -0.42141 0.00004 0.00001 0.00009 0.00009 -0.42132 D38 0.34555 0.00001 -0.00415 -0.00398 -0.00812 0.33744 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.018174 0.001800 NO RMS Displacement 0.004371 0.001200 NO Predicted change in Energy=-1.347607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 23:17:49 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966991 0.210806 -0.294357 2 6 0 0.787161 0.374144 1.087506 3 6 0 1.874333 0.811929 1.868522 4 6 0 3.104006 1.070596 1.237052 5 6 0 3.211598 0.882391 -0.150414 6 7 0 2.159754 0.459085 -0.904177 7 1 0 1.763726 0.948409 2.940722 8 1 0 0.154796 -0.119792 -0.933374 9 1 0 -0.180111 0.164072 1.532793 10 1 0 3.972756 1.409666 1.792400 11 1 0 4.150995 1.072242 -0.662558 12 47 0 2.398435 0.155178 -3.125933 13 47 0 0.180050 0.421462 -4.903407 14 47 0 2.753942 -0.306233 -5.764484 15 47 0 5.031619 -0.667502 -4.180875 16 47 0 7.488096 -1.781300 -3.746805 17 47 0 6.844095 0.482386 -2.225799 18 47 0 6.996484 2.432984 -0.423210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403055 0.000000 3 C 2.421294 1.408398 0.000000 4 C 2.766096 2.423877 1.406328 0.000000 5 C 2.347340 2.769234 2.422673 1.404300 0.000000 6 N 1.362426 2.420336 2.809595 2.418764 1.361515 7 H 3.412416 2.172066 1.086496 2.171122 3.414061 8 H 1.085034 2.174353 3.416948 3.850404 3.310805 9 H 2.157894 1.085369 2.180177 3.419747 3.853940 10 H 3.850512 3.423039 2.183223 1.085406 2.152187 11 H 3.318964 3.855573 3.414281 2.169033 1.086647 12 Ag 3.173317 4.516327 5.064640 4.513474 3.169192 13 Ag 4.680490 6.021782 6.991572 6.831993 5.656295 14 Ag 5.777785 7.161068 7.764456 7.144207 5.756740 15 Ag 5.691893 6.845165 6.982290 6.007546 4.686071 16 Ag 7.642819 8.539264 8.352907 7.224430 6.190131 17 Ag 6.192299 6.904792 6.447526 5.130847 4.202650 18 Ag 6.427244 6.713925 5.840915 4.445667 4.099283 6 7 8 9 10 6 N 0.000000 7 H 3.896091 0.000000 8 H 2.087057 4.328779 0.000000 9 H 3.391286 2.525064 2.504939 0.000000 10 H 3.385574 2.532038 4.934157 4.343409 0.000000 11 H 2.097471 4.324120 4.178982 4.939920 2.484439 12 Ag 2.255111 6.151127 3.149101 5.324725 5.314341 13 Ag 4.462565 8.019729 4.006838 6.451405 7.758543 14 Ag 4.955941 8.850721 5.489074 7.879092 7.844508 15 Ag 4.500395 8.000465 5.884696 7.778152 6.412163 16 Ag 6.441358 9.216439 8.028280 9.511047 7.295387 17 Ag 4.867266 7.260873 6.839569 7.972942 5.024974 18 Ag 5.246101 6.395448 7.320221 7.776723 3.885748 11 12 13 14 15 11 H 0.000000 12 Ag 3.159223 0.000000 13 Ag 5.846086 2.855093 0.000000 14 Ag 5.466406 2.702080 2.809967 0.000000 15 Ag 4.022532 2.953534 5.024502 2.797525 0.000000 16 Ag 5.365774 5.480883 7.719937 5.353416 2.731894 17 Ag 3.169297 4.547659 7.182117 5.465671 2.903383 18 Ag 3.163181 5.799583 8.401320 7.350625 5.252976 16 17 18 16 Ag 0.000000 17 Ag 2.802225 0.000000 18 Ag 5.389634 2.660335 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1364007 0.0755148 0.0540526 Leave Link 202 at Tue Jul 15 23:18:00 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.3809046409 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 23:18:11 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18515. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 23:18:27 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 23:18:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 23:18:49 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122416957 DIIS: error= 1.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122416957 IErMin= 1 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.12D-05 MaxDP=8.83D-04 OVMax= 7.71D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84123751511 Delta-E= -0.000013345538 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84123751511 IErMin= 2 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01 0.106D+01 Coeff: -0.610D-01 0.106D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=1.14D-04 DE=-1.33D-05 OVMax= 2.73D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84123751772 Delta-E= -0.000000002613 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84123751772 IErMin= 2 ErrMin= 2.01D-05 ErrMax= 4.25D-05 EMaxC= 1.00D-01 BMatC= 5.69D-07 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.687D+00 0.360D+00 Coeff: -0.469D-01 0.687D+00 0.360D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=1.00D-04 DE=-2.61D-09 OVMax= 1.47D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84123770650 Delta-E= -0.000000188781 Rises=F Damp=F DIIS: error= 8.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84123770650 IErMin= 4 ErrMin= 8.40D-06 ErrMax= 8.40D-06 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 2.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-01 0.183D+00 0.181D+00 0.651D+00 Coeff: -0.141D-01 0.183D+00 0.181D+00 0.651D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=2.76D-05 DE=-1.89D-07 OVMax= 3.52D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84123771167 Delta-E= -0.000000005173 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84123771167 IErMin= 5 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 5.64D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.437D-02 0.604D-01 0.381D+00 0.555D+00 Coeff: -0.128D-02 0.437D-02 0.604D-01 0.381D+00 0.555D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=1.04D-05 DE=-5.17D-09 OVMax= 3.21D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84123771353 Delta-E= -0.000000001859 Rises=F Damp=F DIIS: error= 9.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84123771353 IErMin= 6 ErrMin= 9.47D-07 ErrMax= 9.47D-07 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 5.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-03-0.165D-01 0.167D-01 0.142D+00 0.300D+00 0.557D+00 Coeff: 0.713D-03-0.165D-01 0.167D-01 0.142D+00 0.300D+00 0.557D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=3.22D-06 DE=-1.86D-09 OVMax= 9.60D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84123771373 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84123771373 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 5.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-03-0.848D-02-0.163D-02 0.925D-02 0.596D-01 0.246D+00 Coeff-Com: 0.695D+00 Coeff: 0.531D-03-0.848D-02-0.163D-02 0.925D-02 0.596D-01 0.246D+00 Coeff: 0.695D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=2.89D-06 DE=-1.95D-10 OVMax= 1.03D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84123771376 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84123771376 IErMin= 8 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 4.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.174D-02-0.363D-02-0.177D-01-0.183D-01 0.364D-01 Coeff-Com: 0.381D+00 0.623D+00 Coeff: 0.156D-03-0.174D-02-0.363D-02-0.177D-01-0.183D-01 0.364D-01 Coeff: 0.381D+00 0.623D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=1.52D-06 DE=-3.59D-11 OVMax= 5.38D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84123771377 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 8.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84123771377 IErMin= 9 ErrMin= 8.24D-08 ErrMax= 8.24D-08 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-04 0.132D-02-0.720D-03-0.841D-02-0.216D-01-0.465D-01 Coeff-Com: -0.271D-01 0.290D+00 0.813D+00 Coeff: -0.601D-04 0.132D-02-0.720D-03-0.841D-02-0.216D-01-0.465D-01 Coeff: -0.271D-01 0.290D+00 0.813D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.30D-06 DE=-1.05D-11 OVMax= 5.04D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84123771376 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84123771377 IErMin=10 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 6.29D-13 BMatP= 2.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-04 0.108D-02 0.423D-03-0.102D-02-0.754D-02-0.327D-01 Coeff-Com: -0.957D-01 0.182D-01 0.435D+00 0.682D+00 Coeff: -0.652D-04 0.108D-02 0.423D-03-0.102D-02-0.754D-02-0.327D-01 Coeff: -0.957D-01 0.182D-01 0.435D+00 0.682D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=7.22D-07 DE= 8.64D-12 OVMax= 1.90D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84123771379 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84123771379 IErMin=11 ErrMin= 1.13D-08 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 9.31D-14 BMatP= 6.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-04 0.199D-03 0.367D-03 0.168D-02 0.152D-02-0.634D-02 Coeff-Com: -0.393D-01-0.549D-01 0.292D-01 0.299D+00 0.769D+00 Coeff: -0.168D-04 0.199D-03 0.367D-03 0.168D-02 0.152D-02-0.634D-02 Coeff: -0.393D-01-0.549D-01 0.292D-01 0.299D+00 0.769D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=3.17D-07 DE=-2.64D-11 OVMax= 9.43D-07 SCF Done: E(UB+HF-LYP) = -1268.84123771 A.U. after 11 cycles Convg = 0.5273D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246208648578D+02 PE=-6.291817679507D+03 EE= 2.636974672295D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:22:04 2008, MaxMem= 1009254400 cpu: 729.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4473 LenP2D= 18515. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:22:23 2008, MaxMem= 1009254400 cpu: 33.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:22:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 23:23:47 2008, MaxMem= 1009254400 cpu: 251.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.15519727D+00-4.74777285D-01 1.09801284D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076798 -0.000056356 0.000189648 2 6 -0.000126676 -0.000050031 -0.000191802 3 6 0.000157630 0.000154622 0.000100579 4 6 -0.000035482 -0.000056480 0.000025999 5 6 0.000093571 0.000056335 0.000163073 6 7 -0.000089628 -0.000023745 -0.000179510 7 1 0.000019586 -0.000022528 0.000051211 8 1 -0.000071346 -0.000043407 -0.000078398 9 1 -0.000034063 -0.000008156 0.000007677 10 1 0.000068147 0.000007007 0.000037334 11 1 0.000029084 0.000018948 -0.000023908 12 47 0.000104024 0.000005526 -0.000021919 13 47 0.000127168 -0.000048598 -0.000157214 14 47 -0.000275678 0.000054133 0.000056523 15 47 0.000074971 0.000015320 0.000027200 16 47 0.000027803 0.000022156 0.000037460 17 47 0.000040200 -0.000157745 -0.000143482 18 47 -0.000032512 0.000132998 0.000099528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275678 RMS 0.000095375 Leave Link 716 at Tue Jul 15 23:23:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273911 RMS 0.000063286 Search for a local minimum. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 Trust test= 1.33D+00 RLast= 1.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00107 0.00235 0.00279 0.00631 Eigenvalues --- 0.00861 0.01033 0.01852 0.01931 0.01986 Eigenvalues --- 0.02024 0.02047 0.02102 0.02157 0.02198 Eigenvalues --- 0.03025 0.03352 0.04140 0.05388 0.06579 Eigenvalues --- 0.07379 0.07871 0.08583 0.09492 0.10954 Eigenvalues --- 0.12953 0.14487 0.16000 0.16021 0.16097 Eigenvalues --- 0.16147 0.16354 0.21847 0.22039 0.22770 Eigenvalues --- 0.22869 0.24563 0.34933 0.34982 0.35184 Eigenvalues --- 0.35438 0.36046 0.41195 0.42351 0.44801 Eigenvalues --- 0.45956 0.51749 0.638941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.71142713D-06. Quartic linear search produced a step of 0.99171. Iteration 1 RMS(Cart)= 0.00847039 RMS(Int)= 0.00302044 Iteration 2 RMS(Cart)= 0.00132825 RMS(Int)= 0.00020366 Iteration 3 RMS(Cart)= 0.00001605 RMS(Int)= 0.00020363 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65139 0.00000 0.00003 -0.00003 0.00000 2.65139 R2 2.57461 0.00016 0.00000 0.00012 0.00012 2.57474 R3 2.05042 0.00011 0.00004 0.00009 0.00012 2.05054 R4 2.66149 0.00027 0.00003 0.00019 0.00022 2.66171 R5 2.05105 0.00003 0.00001 0.00002 0.00004 2.05109 R6 2.65757 -0.00001 0.00003 -0.00003 0.00000 2.65757 R7 2.05318 0.00005 0.00002 0.00003 0.00005 2.05323 R8 2.65374 0.00003 -0.00001 0.00003 0.00002 2.65376 R9 2.05112 0.00008 0.00002 0.00006 0.00008 2.05120 R10 2.57289 0.00024 0.00004 0.00015 0.00019 2.57308 R11 2.05346 0.00004 0.00007 0.00000 0.00007 2.05353 R12 4.26154 0.00012 -0.00015 0.00063 0.00049 4.26203 R13 5.39534 0.00010 0.00117 0.00005 0.00136 5.39670 R14 5.10619 -0.00001 0.00112 0.00019 0.00133 5.10753 R15 5.58137 0.00003 0.00265 0.00114 0.00363 5.58500 R16 5.31007 -0.00021 -0.00052 -0.00156 -0.00232 5.30775 R17 5.28656 0.00008 0.00046 0.00034 0.00103 5.28759 R18 5.16253 0.00005 0.00088 -0.00012 0.00077 5.16330 R19 5.48660 -0.00004 -0.00132 -0.00050 -0.00180 5.48480 R20 5.29544 -0.00003 0.00017 0.00013 0.00026 5.29570 R21 5.02731 0.00015 -0.00041 0.00076 0.00035 5.02766 A1 2.13156 -0.00003 0.00001 -0.00001 -0.00001 2.13155 A2 2.11715 0.00003 -0.00004 0.00005 0.00001 2.11716 A3 2.03448 0.00000 0.00003 -0.00003 0.00000 2.03447 A4 2.07535 0.00004 0.00001 0.00005 0.00006 2.07541 A5 2.08951 -0.00002 -0.00004 -0.00002 -0.00006 2.08945 A6 2.11833 -0.00002 0.00003 -0.00003 -0.00001 2.11832 A7 2.07502 -0.00001 -0.00002 -0.00002 -0.00005 2.07497 A8 2.10332 0.00002 0.00006 0.00003 0.00008 2.10340 A9 2.10484 -0.00002 -0.00003 -0.00001 -0.00004 2.10481 A10 2.07828 -0.00001 0.00002 -0.00002 0.00000 2.07828 A11 2.12653 0.00001 -0.00007 0.00005 -0.00003 2.12651 A12 2.07837 0.00000 0.00005 -0.00002 0.00003 2.07840 A13 2.12876 0.00006 0.00000 0.00009 0.00009 2.12885 A14 2.10421 -0.00002 0.00008 -0.00004 0.00004 2.10425 A15 2.05021 -0.00003 -0.00008 -0.00005 -0.00013 2.05008 A16 2.07739 -0.00006 -0.00001 -0.00008 -0.00009 2.07730 A17 2.10491 0.00008 -0.00075 0.00030 -0.00045 2.10447 A18 2.10083 -0.00002 0.00075 -0.00023 0.00052 2.10135 A19 2.11595 0.00007 -0.00210 0.00219 -0.00104 2.11491 A20 3.09649 -0.00001 -0.00164 -0.00368 -0.00588 3.09061 A21 2.07578 -0.00002 0.00259 -0.00186 0.00186 2.07765 A22 2.09016 -0.00004 -0.00061 -0.00041 -0.00105 2.08911 A23 2.22151 0.00005 0.00071 0.00042 0.00110 2.22260 A24 2.60307 -0.00003 -0.00292 -0.00134 -0.00426 2.59881 A25 1.77800 0.00001 -0.00454 0.00011 -0.00429 1.77371 A26 2.63559 0.00003 0.00298 0.00154 0.00436 2.63995 A27 2.56495 -0.00002 -0.00090 -0.00218 -0.00290 2.56205 A28 2.46933 -0.00011 0.00123 0.00067 0.00190 2.47123 A29 2.81431 0.00009 -0.00154 -0.00092 -0.00247 2.81184 D1 0.00263 -0.00002 -0.00013 -0.00011 -0.00024 0.00239 D2 -3.14052 -0.00001 -0.00005 -0.00006 -0.00011 -3.14063 D3 -3.13634 -0.00001 0.00000 -0.00016 -0.00015 -3.13650 D4 0.00369 0.00000 0.00009 -0.00011 -0.00002 0.00367 D5 -0.00267 0.00002 0.00007 0.00008 0.00014 -0.00252 D6 3.12848 0.00001 -0.00145 -0.00034 -0.00180 3.12668 D7 3.13642 0.00001 -0.00007 0.00013 0.00006 3.13648 D8 -0.01561 -0.00001 -0.00159 -0.00030 -0.00188 -0.01750 D9 -0.00012 0.00000 0.00010 -0.00003 0.00007 -0.00005 D10 3.14023 0.00003 0.00008 0.00033 0.00041 3.14064 D11 -3.14013 -0.00001 0.00002 -0.00008 -0.00006 -3.14019 D12 0.00022 0.00002 0.00000 0.00028 0.00028 0.00050 D13 -0.00221 0.00003 0.00000 0.00019 0.00018 -0.00202 D14 -3.14157 0.00002 0.00002 0.00010 0.00012 -3.14145 D15 3.14063 0.00000 0.00002 -0.00018 -0.00016 3.14047 D16 0.00127 -0.00001 0.00004 -0.00026 -0.00022 0.00105 D17 0.00224 -0.00003 -0.00007 -0.00022 -0.00029 0.00195 D18 -3.13850 -0.00001 0.00010 -0.00056 -0.00046 -3.13896 D19 -3.14152 -0.00002 -0.00009 -0.00014 -0.00023 3.14144 D20 0.00092 -0.00001 0.00008 -0.00048 -0.00040 0.00052 D21 0.00019 0.00001 0.00004 0.00009 0.00013 0.00031 D22 -3.13098 0.00002 0.00156 0.00051 0.00207 -3.12892 D23 3.14095 -0.00001 -0.00012 0.00042 0.00030 3.14125 D24 0.00978 0.00001 0.00140 0.00084 0.00224 0.01202 D25 0.49230 0.00000 0.00079 0.00127 0.00193 0.49423 D26 -1.90089 0.00001 0.13910 0.03187 0.17091 -1.72998 D27 -2.59450 -0.00002 0.00339 0.00306 0.00664 -2.58786 D28 -2.65988 -0.00002 -0.00075 0.00084 -0.00004 -2.65992 D29 1.23012 0.00000 0.13755 0.03145 0.16894 1.39905 D30 0.53651 -0.00004 0.00184 0.00263 0.00467 0.54117 D31 0.34932 0.00000 -0.00877 -0.00513 -0.01408 0.33524 D32 -0.50333 -0.00003 -0.00319 -0.00717 -0.01085 -0.51418 D33 -2.73831 -0.00002 -0.00617 -0.00345 -0.00945 -2.74775 D34 2.69223 -0.00005 -0.00059 -0.00549 -0.00621 2.68602 D35 2.71256 -0.00002 0.00232 0.00159 0.00387 2.71643 D36 -0.97093 0.00001 0.01517 -0.00181 0.01370 -0.95723 D37 -0.42132 0.00000 0.00009 0.00132 0.00139 -0.41994 D38 0.33744 0.00001 -0.00805 0.00417 -0.00386 0.33357 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.038015 0.001800 NO RMS Displacement 0.008862 0.001200 NO Predicted change in Energy=-1.062711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 23:24:09 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967496 0.213085 -0.295663 2 6 0 0.785996 0.372049 1.086493 3 6 0 1.872471 0.806672 1.870449 4 6 0 3.103090 1.066727 1.241399 5 6 0 3.212274 0.883254 -0.146585 6 7 0 2.161173 0.462897 -0.903209 7 1 0 1.760702 0.939386 2.943028 8 1 0 0.155917 -0.115099 -0.936813 9 1 0 -0.181977 0.160987 1.529832 10 1 0 3.971371 1.403377 1.799027 11 1 0 4.152318 1.074674 -0.657032 12 47 0 2.402579 0.162415 -3.125397 13 47 0 0.184812 0.435874 -4.903706 14 47 0 2.750254 -0.319649 -5.762022 15 47 0 5.032472 -0.674686 -4.182581 16 47 0 7.486746 -1.789133 -3.735349 17 47 0 6.842953 0.488489 -2.234945 18 47 0 6.998078 2.449206 -0.443326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403056 0.000000 3 C 2.421439 1.408514 0.000000 4 C 2.766229 2.423943 1.406327 0.000000 5 C 2.347419 2.769231 2.422677 1.404309 0.000000 6 N 1.362491 2.420388 2.809753 2.418918 1.361614 7 H 3.412595 2.172244 1.086522 2.171120 3.414077 8 H 1.085099 2.174416 3.417154 3.850604 3.310964 9 H 2.157877 1.085388 2.180295 3.419828 3.853956 10 H 3.850686 3.423150 2.183240 1.085447 2.152246 11 H 3.319038 3.855605 3.414335 2.169097 1.086683 12 Ag 3.173236 4.516338 5.065033 4.514134 3.169942 13 Ag 4.679348 6.020630 6.991056 6.832030 5.656489 14 Ag 5.774350 7.158137 7.764903 7.148038 5.761386 15 Ag 5.693883 6.847727 6.987074 6.014532 4.693566 16 Ag 7.638124 8.533518 8.347649 7.220830 6.188052 17 Ag 6.193356 6.908853 6.454548 5.138667 4.207008 18 Ag 6.433503 6.726433 5.858611 4.463237 4.107624 6 7 8 9 10 6 N 0.000000 7 H 3.896275 0.000000 8 H 2.087165 4.329023 0.000000 9 H 3.391340 2.525277 2.504943 0.000000 10 H 3.385764 2.532012 4.934398 4.343535 0.000000 11 H 2.097507 4.324183 4.179122 4.939970 2.484555 12 Ag 2.255369 6.151542 3.148714 5.324574 5.315172 13 Ag 4.462142 8.019239 4.005077 6.449846 7.758912 14 Ag 4.956558 8.851118 5.482250 7.874016 7.850440 15 Ag 4.504746 8.005249 5.884635 7.779492 6.420585 16 Ag 6.438508 9.210489 8.023418 9.504441 7.292413 17 Ag 4.867571 7.269387 6.838561 7.976869 5.035468 18 Ag 5.249054 6.416936 7.323548 7.789896 3.909330 11 12 13 14 15 11 H 0.000000 12 Ag 3.160163 0.000000 13 Ag 5.846658 2.855810 0.000000 14 Ag 5.474564 2.702787 2.808739 0.000000 15 Ag 4.032918 2.955455 5.025254 2.798072 0.000000 16 Ag 5.366175 5.479903 7.722302 5.357345 2.732300 17 Ag 3.173790 4.540501 7.173276 5.462925 2.902430 18 Ag 3.167548 5.791505 8.388628 7.348408 5.253982 16 17 18 16 Ag 0.000000 17 Ag 2.802364 0.000000 18 Ag 5.388852 2.660521 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1361931 0.0755281 0.0541348 Leave Link 202 at Tue Jul 15 23:24:20 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.1979726542 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 23:24:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 23:24:47 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 23:24:58 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10219.0572864533 Leave Link 401 at Tue Jul 15 23:25:18 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84119743231 DIIS: error= 3.11D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84119743231 IErMin= 1 ErrMin= 3.11D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 5.78D-05 BMatP= 5.78D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.31D-05 MaxDP=1.37D-03 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84123818844 Delta-E= -0.000040756126 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84123818844 IErMin= 2 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 7.68D-07 BMatP= 5.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-01 0.107D+01 Coeff: -0.670D-01 0.107D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.74D-06 MaxDP=1.79D-04 DE=-4.08D-05 OVMax= 5.94D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84123846579 Delta-E= -0.000000277348 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84123846579 IErMin= 2 ErrMin= 2.76D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 7.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.645D+00 0.402D+00 Coeff: -0.471D-01 0.645D+00 0.402D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.09D-06 MaxDP=1.68D-04 DE=-2.77D-07 OVMax= 2.44D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84123879044 Delta-E= -0.000000324657 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84123879044 IErMin= 4 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 7.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.149D+00 0.223D+00 0.641D+00 Coeff: -0.126D-01 0.149D+00 0.223D+00 0.641D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=5.29D-05 DE=-3.25D-07 OVMax= 6.47D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84123880861 Delta-E= -0.000000018162 Rises=F Damp=F DIIS: error= 6.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84123880861 IErMin= 5 ErrMin= 6.47D-06 ErrMax= 6.47D-06 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 8.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.152D-03 0.860D-01 0.407D+00 0.509D+00 Coeff: -0.122D-02 0.152D-03 0.860D-01 0.407D+00 0.509D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=2.37D-05 DE=-1.82D-08 OVMax= 6.76D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84123881563 Delta-E= -0.000000007020 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84123881563 IErMin= 6 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.648D-03-0.147D-01 0.196D-01 0.123D+00 0.231D+00 0.640D+00 Coeff: 0.648D-03-0.147D-01 0.196D-01 0.123D+00 0.231D+00 0.640D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=7.34D-06 DE=-7.02D-09 OVMax= 1.75D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84123881601 Delta-E= -0.000000000389 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84123881601 IErMin= 7 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 9.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-03-0.755D-02-0.194D-02 0.891D-02 0.476D-01 0.325D+00 Coeff-Com: 0.628D+00 Coeff: 0.482D-03-0.755D-02-0.194D-02 0.891D-02 0.476D-01 0.325D+00 Coeff: 0.628D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=3.80D-06 DE=-3.89D-10 OVMax= 9.01D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84123881611 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84123881611 IErMin= 8 ErrMin= 1.31D-07 ErrMax= 1.31D-07 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.246D-02-0.410D-02-0.119D-01-0.239D-02 0.107D+00 Coeff-Com: 0.361D+00 0.553D+00 Coeff: 0.200D-03-0.246D-02-0.410D-02-0.119D-01-0.239D-02 0.107D+00 Coeff: 0.361D+00 0.553D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=2.05D-06 DE=-9.23D-11 OVMax= 4.88D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84123881612 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84123881612 IErMin= 9 ErrMin= 4.56D-08 ErrMax= 4.56D-08 EMaxC= 1.00D-01 BMatC= 3.50D-12 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-04 0.118D-02-0.903D-03-0.684D-02-0.134D-01-0.522D-01 Coeff-Com: -0.268D-01 0.204D+00 0.895D+00 Coeff: -0.568D-04 0.118D-02-0.903D-03-0.684D-02-0.134D-01-0.522D-01 Coeff: -0.268D-01 0.204D+00 0.895D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=1.38D-06 DE=-1.50D-11 OVMax= 4.07D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84123881613 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84123881613 IErMin=10 ErrMin= 3.07D-08 ErrMax= 3.07D-08 EMaxC= 1.00D-01 BMatC= 7.79D-13 BMatP= 3.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-04 0.858D-03 0.126D-03-0.161D-02-0.553D-02-0.372D-01 Coeff-Com: -0.596D-01 0.216D-01 0.424D+00 0.657D+00 Coeff: -0.514D-04 0.858D-03 0.126D-03-0.161D-02-0.553D-02-0.372D-01 Coeff: -0.596D-01 0.216D-01 0.424D+00 0.657D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.51D-09 MaxDP=5.72D-07 DE=-8.19D-12 OVMax= 1.81D-06 SCF Done: E(UB+HF-LYP) = -1268.84123882 A.U. after 10 cycles Convg = 0.9505D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246198338642D+02 PE=-6.291454049633D+03 EE= 2.636795004298D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:28:19 2008, MaxMem= 1009254400 cpu: 676.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:28:38 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:28:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 23:30:02 2008, MaxMem= 1009254400 cpu: 250.1 (Enter /share/apps//g03/l716.exe) Dipole =-2.15736461D+00-4.82887656D-01 1.11041466D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053368 -0.000034645 0.000150689 2 6 -0.000074684 -0.000029917 -0.000131646 3 6 0.000100433 0.000098069 0.000066182 4 6 -0.000022957 -0.000040079 0.000026970 5 6 0.000084951 0.000041882 0.000090250 6 7 -0.000032509 0.000021263 -0.000107248 7 1 0.000005596 -0.000016208 0.000029298 8 1 -0.000033958 -0.000029302 -0.000055003 9 1 -0.000020281 -0.000003654 0.000008241 10 1 0.000030495 0.000004025 0.000027136 11 1 0.000032052 0.000015383 -0.000040065 12 47 0.000113457 -0.000074347 -0.000077259 13 47 0.000091960 -0.000041652 -0.000126348 14 47 -0.000187782 0.000084151 0.000095267 15 47 -0.000001053 0.000002806 0.000029526 16 47 0.000005891 0.000038629 0.000027248 17 47 0.000043987 -0.000141091 -0.000100231 18 47 -0.000082230 0.000104688 0.000086993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187782 RMS 0.000072154 Leave Link 716 at Tue Jul 15 23:30:13 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211953 RMS 0.000063254 Search for a local minimum. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 Trust test= 1.04D+00 RLast= 2.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00112 0.00254 0.00299 0.00632 Eigenvalues --- 0.00968 0.01157 0.01853 0.01931 0.01976 Eigenvalues --- 0.02025 0.02045 0.02095 0.02155 0.02192 Eigenvalues --- 0.03013 0.03352 0.03899 0.05384 0.06580 Eigenvalues --- 0.07379 0.07775 0.08584 0.09468 0.10853 Eigenvalues --- 0.12020 0.15213 0.16000 0.16022 0.16056 Eigenvalues --- 0.16160 0.16345 0.21912 0.22022 0.22724 Eigenvalues --- 0.23371 0.24915 0.34933 0.34982 0.35184 Eigenvalues --- 0.35457 0.35991 0.41219 0.42365 0.44740 Eigenvalues --- 0.45915 0.51713 0.608401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.55533985D-06. Quartic linear search produced a step of -0.21799. Iteration 1 RMS(Cart)= 0.00792369 RMS(Int)= 0.00018835 Iteration 2 RMS(Cart)= 0.00056004 RMS(Int)= 0.00008721 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00008721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65139 -0.00001 0.00000 -0.00001 -0.00001 2.65139 R2 2.57474 0.00010 -0.00003 0.00016 0.00013 2.57487 R3 2.05054 0.00006 -0.00003 0.00015 0.00012 2.05066 R4 2.66171 0.00017 -0.00005 0.00023 0.00019 2.66189 R5 2.05109 0.00002 -0.00001 0.00005 0.00004 2.05113 R6 2.65757 -0.00001 0.00000 0.00000 0.00000 2.65758 R7 2.05323 0.00003 -0.00001 0.00006 0.00005 2.05328 R8 2.65376 0.00004 0.00000 0.00002 0.00002 2.65378 R9 2.05120 0.00004 -0.00002 0.00010 0.00008 2.05128 R10 2.57308 0.00017 -0.00004 0.00020 0.00016 2.57324 R11 2.05353 0.00005 -0.00002 0.00017 0.00016 2.05369 R12 4.26203 0.00008 -0.00011 0.00056 0.00045 4.26248 R13 5.39670 0.00010 -0.00030 0.00492 0.00458 5.40127 R14 5.10753 -0.00004 -0.00029 0.00075 0.00045 5.10797 R15 5.58500 -0.00013 -0.00079 0.00153 0.00079 5.58579 R16 5.30775 -0.00018 0.00051 -0.00387 -0.00327 5.30447 R17 5.28759 0.00008 -0.00023 0.00221 0.00190 5.28949 R18 5.16330 0.00002 -0.00017 0.00187 0.00170 5.16500 R19 5.48480 -0.00009 0.00039 -0.00302 -0.00263 5.48217 R20 5.29570 0.00001 -0.00006 -0.00056 -0.00061 5.29509 R21 5.02766 0.00012 -0.00008 0.00095 0.00087 5.02853 A1 2.13155 -0.00002 0.00000 0.00003 0.00003 2.13158 A2 2.11716 0.00003 0.00000 0.00007 0.00007 2.11723 A3 2.03447 -0.00001 0.00000 -0.00010 -0.00010 2.03437 A4 2.07541 0.00003 -0.00001 0.00006 0.00005 2.07545 A5 2.08945 -0.00001 0.00001 -0.00004 -0.00002 2.08943 A6 2.11832 -0.00002 0.00000 -0.00002 -0.00002 2.11830 A7 2.07497 0.00000 0.00001 -0.00008 -0.00007 2.07491 A8 2.10340 0.00001 -0.00002 0.00010 0.00008 2.10348 A9 2.10481 -0.00001 0.00001 -0.00002 -0.00001 2.10480 A10 2.07828 -0.00001 0.00000 0.00005 0.00005 2.07832 A11 2.12651 0.00000 0.00001 -0.00009 -0.00008 2.12642 A12 2.07840 0.00001 -0.00001 0.00004 0.00004 2.07844 A13 2.12885 0.00002 -0.00002 0.00007 0.00005 2.12890 A14 2.10425 0.00001 -0.00001 0.00018 0.00017 2.10442 A15 2.05008 -0.00003 0.00003 -0.00025 -0.00022 2.04986 A16 2.07730 -0.00003 0.00002 -0.00012 -0.00010 2.07721 A17 2.10447 0.00012 0.00010 -0.00068 -0.00058 2.10388 A18 2.10135 -0.00009 -0.00011 0.00077 0.00065 2.10200 A19 2.11491 0.00003 0.00023 -0.00575 -0.00512 2.10979 A20 3.09061 0.00003 0.00128 0.00152 0.00258 3.09319 A21 2.07765 -0.00002 -0.00041 0.00700 0.00620 2.08385 A22 2.08911 -0.00001 0.00023 -0.00124 -0.00101 2.08810 A23 2.22260 0.00001 -0.00024 0.00154 0.00130 2.22391 A24 2.59881 -0.00005 0.00093 -0.00300 -0.00206 2.59675 A25 1.77371 -0.00010 0.00093 -0.00643 -0.00558 1.76813 A26 2.63995 0.00008 -0.00095 0.00293 0.00207 2.64202 A27 2.56205 -0.00007 0.00063 0.00057 0.00101 2.56306 A28 2.47123 -0.00021 -0.00041 -0.00104 -0.00145 2.46978 A29 2.81184 0.00019 0.00054 0.00027 0.00081 2.81265 D1 0.00239 -0.00002 0.00005 -0.00050 -0.00045 0.00194 D2 -3.14063 -0.00001 0.00002 -0.00032 -0.00030 -3.14093 D3 -3.13650 -0.00001 0.00003 -0.00026 -0.00023 -3.13673 D4 0.00367 0.00000 0.00001 -0.00008 -0.00008 0.00359 D5 -0.00252 0.00002 -0.00003 0.00040 0.00037 -0.00215 D6 3.12668 0.00000 0.00039 -0.00244 -0.00205 3.12464 D7 3.13648 0.00001 -0.00001 0.00018 0.00016 3.13665 D8 -0.01750 0.00000 0.00041 -0.00266 -0.00225 -0.01975 D9 -0.00005 0.00000 -0.00002 0.00006 0.00005 0.00000 D10 3.14064 0.00002 -0.00009 0.00057 0.00048 3.14113 D11 -3.14019 -0.00001 0.00001 -0.00012 -0.00010 -3.14030 D12 0.00050 0.00001 -0.00006 0.00039 0.00033 0.00083 D13 -0.00202 0.00002 -0.00004 0.00044 0.00040 -0.00163 D14 -3.14145 0.00001 -0.00003 0.00025 0.00022 -3.14122 D15 3.14047 0.00000 0.00003 -0.00007 -0.00004 3.14043 D16 0.00105 -0.00001 0.00005 -0.00026 -0.00021 0.00084 D17 0.00195 -0.00002 0.00006 -0.00055 -0.00049 0.00146 D18 -3.13896 -0.00001 0.00010 -0.00059 -0.00049 -3.13946 D19 3.14144 -0.00001 0.00005 -0.00037 -0.00032 3.14112 D20 0.00052 0.00000 0.00009 -0.00041 -0.00032 0.00020 D21 0.00031 0.00000 -0.00003 0.00013 0.00010 0.00042 D22 -3.12892 0.00001 -0.00045 0.00298 0.00253 -3.12639 D23 3.14125 0.00000 -0.00006 0.00017 0.00011 3.14136 D24 0.01202 0.00000 -0.00049 0.00302 0.00253 0.01455 D25 0.49423 -0.00001 -0.00042 -0.00353 -0.00386 0.49037 D26 -1.72998 -0.00001 -0.03726 0.15541 0.11818 -1.61180 D27 -2.58786 0.00001 -0.00145 -0.00377 -0.00534 -2.59320 D28 -2.65992 -0.00002 0.00001 -0.00642 -0.00632 -2.66624 D29 1.39905 -0.00002 -0.03683 0.15252 0.11572 1.51477 D30 0.54117 0.00000 -0.00102 -0.00666 -0.00779 0.53338 D31 0.33524 -0.00008 0.00307 -0.00619 -0.00298 0.33226 D32 -0.51418 0.00004 0.00237 0.00318 0.00586 -0.50832 D33 -2.74775 -0.00006 0.00206 -0.00626 -0.00429 -2.75204 D34 2.68602 0.00006 0.00135 0.00311 0.00455 2.69057 D35 2.71643 -0.00004 -0.00084 0.00239 0.00158 2.71801 D36 -0.95723 0.00010 -0.00299 0.02416 0.02096 -0.93627 D37 -0.41994 0.00011 -0.00030 0.00163 0.00135 -0.41859 D38 0.33357 -0.00001 0.00084 -0.01253 -0.01172 0.32186 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.032158 0.001800 NO RMS Displacement 0.008349 0.001200 NO Predicted change in Energy=-1.579997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 23:30:24 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968645 0.218352 -0.297194 2 6 0 0.784578 0.377847 1.084558 3 6 0 1.870870 0.808499 1.871131 4 6 0 3.103820 1.064211 1.244867 5 6 0 3.215378 0.880995 -0.142973 6 7 0 2.164503 0.464397 -0.902140 7 1 0 1.757296 0.941105 2.943562 8 1 0 0.157402 -0.107060 -0.940290 9 1 0 -0.185147 0.170098 1.525680 10 1 0 3.972097 1.397490 1.804606 11 1 0 4.157131 1.069531 -0.651516 12 47 0 2.409705 0.159025 -3.123489 13 47 0 0.183646 0.428470 -4.895930 14 47 0 2.744423 -0.328761 -5.760980 15 47 0 5.036918 -0.673164 -4.192322 16 47 0 7.496845 -1.778919 -3.749108 17 47 0 6.839557 0.487243 -2.237848 18 47 0 6.981061 2.441163 -0.437014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403053 0.000000 3 C 2.421553 1.408613 0.000000 4 C 2.766298 2.423980 1.406329 0.000000 5 C 2.347486 2.769256 2.422720 1.404319 0.000000 6 N 1.362562 2.420466 2.809922 2.419035 1.361700 7 H 3.412747 2.172403 1.086550 2.171140 3.414134 8 H 1.085163 2.174510 3.417354 3.850736 3.311070 9 H 2.157877 1.085410 2.180390 3.419883 3.854004 10 H 3.850800 3.423218 2.183230 1.085490 2.152314 11 H 3.319111 3.855710 3.414510 2.169276 1.086766 12 Ag 3.173030 4.516257 5.065411 4.514830 3.170777 13 Ag 4.669983 6.010817 6.984574 6.829419 5.655686 14 Ag 5.771107 7.155535 7.765667 7.152023 5.766049 15 Ag 5.702427 6.858024 6.998904 6.026472 4.704323 16 Ag 7.649981 8.548129 8.362620 7.233384 6.197606 17 Ag 6.189189 6.907469 6.455600 5.139837 4.204547 18 Ag 6.411676 6.705883 5.840135 4.444966 4.086680 6 7 8 9 10 6 N 0.000000 7 H 3.896472 0.000000 8 H 2.087217 4.329274 0.000000 9 H 3.391427 2.525456 2.505028 0.000000 10 H 3.385931 2.531966 4.934575 4.343613 0.000000 11 H 2.097514 4.324383 4.179186 4.940096 2.484820 12 Ag 2.255608 6.151942 3.148020 5.324298 5.316106 13 Ag 4.458189 8.012291 3.991813 6.437379 7.758128 14 Ag 4.957190 8.851894 5.475480 7.869349 7.856540 15 Ag 4.513326 8.017645 5.891169 7.789519 6.433087 16 Ag 6.447602 9.226744 8.034426 9.520245 7.304599 17 Ag 4.862177 7.272027 6.832866 7.975663 5.039078 18 Ag 5.227157 6.400484 7.301305 7.769456 3.894609 11 12 13 14 15 11 H 0.000000 12 Ag 3.161198 0.000000 13 Ag 5.849325 2.858231 0.000000 14 Ag 5.482481 2.703022 2.807007 0.000000 15 Ag 4.043306 2.955875 5.026222 2.799078 0.000000 16 Ag 5.372377 5.479601 7.724678 5.360607 2.733198 17 Ag 3.170318 4.529424 7.167287 5.463374 2.901039 18 Ag 3.146739 5.772573 8.374826 7.346169 5.251768 16 17 18 16 Ag 0.000000 17 Ag 2.802040 0.000000 18 Ag 5.389350 2.660983 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1360460 0.0757730 0.0541265 Leave Link 202 at Tue Jul 15 23:30:35 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.5798418728 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 23:30:46 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 23:31:01 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 23:31:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10218.6213662544 Leave Link 401 at Tue Jul 15 23:31:33 2008, MaxMem= 1009254400 cpu: 38.5 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84119510447 DIIS: error= 2.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84119510447 IErMin= 1 ErrMin= 2.92D-04 ErrMax= 2.92D-04 EMaxC= 1.00D-01 BMatC= 6.15D-05 BMatP= 6.15D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.52D-05 MaxDP=1.10D-03 OVMax= 1.82D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84123846667 Delta-E= -0.000043362195 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84123846667 IErMin= 2 ErrMin= 4.48D-05 ErrMax= 4.48D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 6.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D-01 0.107D+01 Coeff: -0.652D-01 0.107D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.95D-04 DE=-4.34D-05 OVMax= 6.61D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84123844376 Delta-E= 0.000000022904 Rises=F Damp=F DIIS: error= 9.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.84123846667 IErMin= 2 ErrMin= 4.48D-05 ErrMax= 9.20D-05 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-01 0.689D+00 0.365D+00 Coeff: -0.542D-01 0.689D+00 0.365D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.73D-06 MaxDP=2.29D-04 DE= 2.29D-08 OVMax= 4.56D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84123924650 Delta-E= -0.000000802741 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84123924650 IErMin= 4 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.193D+00 0.187D+00 0.638D+00 Coeff: -0.175D-01 0.193D+00 0.187D+00 0.638D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=5.80D-05 DE=-8.03D-07 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84123927319 Delta-E= -0.000000026684 Rises=F Damp=F DIIS: error= 5.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84123927319 IErMin= 5 ErrMin= 5.74D-06 ErrMax= 5.74D-06 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.184D-01 0.636D-01 0.372D+00 0.549D+00 Coeff: -0.279D-02 0.184D-01 0.636D-01 0.372D+00 0.549D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.93D-07 MaxDP=3.60D-05 DE=-2.67D-08 OVMax= 5.13D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84123928034 Delta-E= -0.000000007155 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84123928034 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-03-0.125D-01 0.137D-01 0.121D+00 0.272D+00 0.605D+00 Coeff: 0.477D-03-0.125D-01 0.137D-01 0.121D+00 0.272D+00 0.605D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=9.68D-06 DE=-7.15D-09 OVMax= 3.01D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84123928106 Delta-E= -0.000000000721 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84123928106 IErMin= 7 ErrMin= 4.64D-07 ErrMax= 4.64D-07 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.840D-02-0.101D-02 0.131D-01 0.565D-01 0.290D+00 Coeff-Com: 0.649D+00 Coeff: 0.564D-03-0.840D-02-0.101D-02 0.131D-01 0.565D-01 0.290D+00 Coeff: 0.649D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=5.52D-06 DE=-7.21D-10 OVMax= 1.73D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84123928118 Delta-E= -0.000000000120 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84123928118 IErMin= 8 ErrMin= 2.62D-07 ErrMax= 2.62D-07 EMaxC= 1.00D-01 BMatC= 5.60D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.286D-02-0.299D-02-0.126D-01-0.133D-01 0.706D-01 Coeff-Com: 0.371D+00 0.590D+00 Coeff: 0.253D-03-0.286D-02-0.299D-02-0.126D-01-0.133D-01 0.706D-01 Coeff: 0.371D+00 0.590D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=3.37D-06 DE=-1.20D-10 OVMax= 7.73D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84123928125 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84123928125 IErMin= 9 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 6.44D-12 BMatP= 5.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-04 0.135D-02-0.482D-03-0.671D-02-0.208D-01-0.567D-01 Coeff-Com: -0.368D-01 0.212D+00 0.908D+00 Coeff: -0.669D-04 0.135D-02-0.482D-03-0.671D-02-0.208D-01-0.567D-01 Coeff: -0.368D-01 0.212D+00 0.908D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=2.47D-06 DE=-7.28D-11 OVMax= 9.14D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84123928125 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84123928125 IErMin=10 ErrMin= 6.85D-08 ErrMax= 6.85D-08 EMaxC= 1.00D-01 BMatC= 2.28D-12 BMatP= 6.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-04 0.124D-02 0.322D-03-0.166D-02-0.934D-02-0.442D-01 Coeff-Com: -0.874D-01-0.539D-02 0.498D+00 0.648D+00 Coeff: -0.803D-04 0.124D-02 0.322D-03-0.166D-02-0.934D-02-0.442D-01 Coeff: -0.874D-01-0.539D-02 0.498D+00 0.648D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.23D-06 DE= 7.28D-12 OVMax= 2.24D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84123928126 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84123928126 IErMin=11 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 2.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-04 0.410D-03 0.254D-03 0.227D-03-0.152D-02-0.132D-01 Coeff-Com: -0.374D-01-0.359D-01 0.110D+00 0.342D+00 0.635D+00 Coeff: -0.296D-04 0.410D-03 0.254D-03 0.227D-03-0.152D-02-0.132D-01 Coeff: -0.374D-01-0.359D-01 0.110D+00 0.342D+00 0.635D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.85D-09 MaxDP=3.70D-07 DE=-9.09D-12 OVMax= 9.83D-07 SCF Done: E(UB+HF-LYP) = -1268.84123928 A.U. after 11 cycles Convg = 0.5847D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246192268869D+02 PE=-6.292217108151D+03 EE= 2.637176800110D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:34:47 2008, MaxMem= 1009254400 cpu: 728.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:35:06 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:35:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 23:36:31 2008, MaxMem= 1009254400 cpu: 252.1 (Enter /share/apps//g03/l716.exe) Dipole =-2.15306604D+00-4.81458813D-01 1.10718041D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054397 0.000002871 0.000100315 2 6 -0.000041941 -0.000015103 -0.000082973 3 6 0.000069414 0.000038696 0.000024344 4 6 -0.000034495 -0.000011290 0.000030055 5 6 0.000012451 -0.000018642 -0.000004952 6 7 -0.000004609 -0.000030023 -0.000006564 7 1 -0.000005274 -0.000008586 0.000007958 8 1 -0.000006313 -0.000017726 -0.000025426 9 1 -0.000007680 -0.000002093 0.000003386 10 1 0.000015891 0.000006690 0.000002332 11 1 -0.000027928 0.000012002 0.000012395 12 47 0.000092819 -0.000038755 -0.000111644 13 47 0.000071666 -0.000037316 -0.000081104 14 47 -0.000079171 0.000073540 0.000114120 15 47 -0.000048246 -0.000032243 0.000025214 16 47 -0.000039406 0.000049289 0.000001521 17 47 0.000067668 -0.000091909 -0.000060237 18 47 0.000019553 0.000120599 0.000051261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120599 RMS 0.000050503 Leave Link 716 at Tue Jul 15 23:36:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141628 RMS 0.000042580 Search for a local minimum. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 Trust test= 2.94D-01 RLast= 1.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00116 0.00256 0.00328 0.00627 Eigenvalues --- 0.00938 0.01114 0.01852 0.01930 0.01994 Eigenvalues --- 0.02025 0.02061 0.02112 0.02160 0.02305 Eigenvalues --- 0.02997 0.03357 0.03998 0.05409 0.06574 Eigenvalues --- 0.07373 0.07498 0.08712 0.09433 0.09974 Eigenvalues --- 0.11726 0.15922 0.16001 0.16028 0.16081 Eigenvalues --- 0.16176 0.16432 0.21392 0.22019 0.22647 Eigenvalues --- 0.23192 0.25101 0.34932 0.34982 0.35184 Eigenvalues --- 0.35506 0.35943 0.41220 0.42362 0.44649 Eigenvalues --- 0.45865 0.51671 0.579251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22677872D-06. Quartic linear search produced a step of -0.41422. Iteration 1 RMS(Cart)= 0.00565856 RMS(Int)= 0.00023695 Iteration 2 RMS(Cart)= 0.00009553 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65139 -0.00003 0.00000 -0.00004 -0.00003 2.65135 R2 2.57487 0.00007 -0.00006 0.00012 0.00006 2.57493 R3 2.05066 0.00002 -0.00005 0.00008 0.00003 2.05069 R4 2.66189 0.00007 -0.00008 0.00017 0.00009 2.66198 R5 2.05113 0.00001 -0.00002 0.00003 0.00001 2.05114 R6 2.65758 -0.00002 0.00000 -0.00003 -0.00003 2.65755 R7 2.05328 0.00001 -0.00002 0.00003 0.00001 2.05329 R8 2.65378 0.00002 -0.00001 0.00003 0.00003 2.65380 R9 2.05128 0.00002 -0.00003 0.00005 0.00002 2.05130 R10 2.57324 0.00001 -0.00007 0.00013 0.00006 2.57330 R11 2.05369 -0.00003 -0.00006 0.00002 -0.00004 2.05365 R12 4.26248 0.00007 -0.00019 0.00067 0.00048 4.26296 R13 5.40127 0.00004 -0.00190 0.00155 -0.00034 5.40093 R14 5.10797 -0.00009 -0.00018 0.00001 -0.00018 5.10780 R15 5.58579 0.00004 -0.00033 0.00019 -0.00014 5.58565 R16 5.30447 -0.00011 0.00136 -0.00240 -0.00105 5.30342 R17 5.28949 -0.00004 -0.00079 0.00059 -0.00020 5.28929 R18 5.16500 -0.00004 -0.00070 0.00007 -0.00063 5.16437 R19 5.48217 0.00008 0.00109 -0.00091 0.00018 5.48235 R20 5.29509 -0.00005 0.00025 -0.00005 0.00021 5.29529 R21 5.02853 0.00012 -0.00036 0.00093 0.00057 5.02910 A1 2.13158 0.00000 -0.00001 0.00001 0.00000 2.13157 A2 2.11723 0.00001 -0.00003 0.00007 0.00004 2.11727 A3 2.03437 -0.00001 0.00004 -0.00007 -0.00003 2.03434 A4 2.07545 0.00001 -0.00002 0.00004 0.00003 2.07548 A5 2.08943 0.00000 0.00001 0.00000 0.00001 2.08944 A6 2.11830 -0.00001 0.00001 -0.00004 -0.00003 2.11827 A7 2.07491 -0.00001 0.00003 -0.00003 0.00000 2.07490 A8 2.10348 0.00000 -0.00003 0.00002 -0.00002 2.10347 A9 2.10480 0.00001 0.00000 0.00001 0.00002 2.10481 A10 2.07832 0.00000 -0.00002 -0.00001 -0.00003 2.07830 A11 2.12642 0.00001 0.00003 0.00002 0.00005 2.12648 A12 2.07844 -0.00001 -0.00002 -0.00001 -0.00003 2.07841 A13 2.12890 0.00002 -0.00002 0.00007 0.00005 2.12895 A14 2.10442 -0.00001 -0.00007 0.00002 -0.00005 2.10437 A15 2.04986 -0.00001 0.00009 -0.00009 0.00000 2.04987 A16 2.07721 -0.00003 0.00004 -0.00008 -0.00004 2.07716 A17 2.10388 0.00002 0.00024 0.00038 0.00062 2.10451 A18 2.10200 0.00000 -0.00027 -0.00031 -0.00058 2.10143 A19 2.10979 0.00003 0.00212 0.00088 0.00299 2.11278 A20 3.09319 -0.00002 -0.00107 -0.00207 -0.00304 3.09015 A21 2.08385 -0.00001 -0.00257 -0.00032 -0.00289 2.08096 A22 2.08810 -0.00003 0.00042 -0.00060 -0.00018 2.08792 A23 2.22391 0.00006 -0.00054 0.00063 0.00009 2.22400 A24 2.59675 0.00003 0.00085 -0.00120 -0.00035 2.59640 A25 1.76813 0.00011 0.00231 -0.00037 0.00196 1.77009 A26 2.64202 -0.00003 -0.00086 0.00111 0.00024 2.64225 A27 2.56306 0.00002 -0.00042 -0.00115 -0.00153 2.56153 A28 2.46978 0.00002 0.00060 -0.00057 0.00003 2.46981 A29 2.81265 0.00000 -0.00034 0.00031 -0.00003 2.81263 D1 0.00194 -0.00001 0.00018 -0.00035 -0.00016 0.00178 D2 -3.14093 0.00000 0.00012 -0.00021 -0.00009 -3.14102 D3 -3.13673 0.00000 0.00010 -0.00024 -0.00014 -3.13687 D4 0.00359 0.00000 0.00003 -0.00010 -0.00007 0.00353 D5 -0.00215 0.00000 -0.00015 0.00015 0.00000 -0.00215 D6 3.12464 0.00001 0.00085 -0.00044 0.00040 3.12504 D7 3.13665 0.00000 -0.00007 0.00005 -0.00002 3.13663 D8 -0.01975 0.00000 0.00093 -0.00055 0.00038 -0.01937 D9 0.00000 0.00000 -0.00002 0.00023 0.00021 0.00021 D10 3.14113 0.00001 -0.00020 0.00033 0.00013 3.14125 D11 -3.14030 0.00000 0.00004 0.00009 0.00013 -3.14016 D12 0.00083 0.00000 -0.00014 0.00019 0.00005 0.00088 D13 -0.00163 0.00000 -0.00016 0.00007 -0.00009 -0.00172 D14 -3.14122 0.00000 -0.00009 -0.00006 -0.00015 -3.14138 D15 3.14043 0.00000 0.00001 -0.00003 -0.00002 3.14042 D16 0.00084 0.00000 0.00009 -0.00016 -0.00008 0.00076 D17 0.00146 -0.00001 0.00020 -0.00028 -0.00007 0.00139 D18 -3.13946 -0.00001 0.00020 -0.00052 -0.00032 -3.13978 D19 3.14112 0.00000 0.00013 -0.00015 -0.00001 3.14110 D20 0.00020 -0.00001 0.00013 -0.00040 -0.00026 -0.00006 D21 0.00042 0.00000 -0.00004 0.00016 0.00012 0.00054 D22 -3.12639 0.00000 -0.00105 0.00076 -0.00029 -3.12668 D23 3.14136 0.00001 -0.00004 0.00041 0.00036 -3.14147 D24 0.01455 0.00000 -0.00105 0.00100 -0.00005 0.01450 D25 0.49037 0.00000 0.00160 -0.00112 0.00046 0.49083 D26 -1.61180 0.00001 -0.04895 0.02144 -0.02751 -1.63932 D27 -2.59320 -0.00003 0.00221 -0.00032 0.00191 -2.59129 D28 -2.66624 0.00000 0.00262 -0.00172 0.00088 -2.66536 D29 1.51477 0.00001 -0.04793 0.02084 -0.02710 1.48768 D30 0.53338 -0.00003 0.00323 -0.00093 0.00232 0.53570 D31 0.33226 0.00005 0.00123 -0.00305 -0.00183 0.33042 D32 -0.50832 -0.00009 -0.00243 -0.00394 -0.00642 -0.51473 D33 -2.75204 0.00001 0.00178 -0.00231 -0.00052 -2.75256 D34 2.69057 -0.00013 -0.00188 -0.00320 -0.00510 2.68547 D35 2.71801 0.00003 -0.00065 0.00080 0.00014 2.71814 D36 -0.93627 -0.00014 -0.00868 0.00103 -0.00762 -0.94389 D37 -0.41859 -0.00014 -0.00056 0.00050 -0.00006 -0.41865 D38 0.32186 0.00000 0.00485 0.00116 0.00601 0.32787 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.025310 0.001800 NO RMS Displacement 0.005655 0.001200 NO Predicted change in Energy=-1.225599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 23:36:52 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967369 0.218270 -0.296587 2 6 0 0.784618 0.376552 1.085461 3 6 0 1.871957 0.805532 1.871586 4 6 0 3.104516 1.061080 1.244523 5 6 0 3.214701 0.879265 -0.143624 6 7 0 2.162896 0.464101 -0.902347 7 1 0 1.759399 0.937047 2.944263 8 1 0 0.155354 -0.105954 -0.939333 9 1 0 -0.184885 0.169112 1.527227 10 1 0 3.973532 1.393230 1.803804 11 1 0 4.156047 1.067998 -0.652799 12 47 0 2.407118 0.161827 -3.124486 13 47 0 0.186090 0.434850 -4.902388 14 47 0 2.746659 -0.328571 -5.760780 15 47 0 5.035167 -0.675479 -4.187045 16 47 0 7.491756 -1.785024 -3.736898 17 47 0 6.840643 0.492131 -2.239348 18 47 0 6.985788 2.454557 -0.447628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403035 0.000000 3 C 2.421597 1.408661 0.000000 4 C 2.766359 2.424007 1.406313 0.000000 5 C 2.347512 2.769237 2.422699 1.404332 0.000000 6 N 1.362594 2.420474 2.809969 2.419107 1.361732 7 H 3.412779 2.172441 1.086554 2.171138 3.414131 8 H 1.085178 2.174528 3.417426 3.850811 3.311104 9 H 2.157871 1.085414 2.180416 3.419896 3.853991 10 H 3.850868 3.423277 2.183254 1.085499 2.152316 11 H 3.319125 3.855669 3.414451 2.169238 1.086744 12 Ag 3.173811 4.516887 5.065717 4.514782 3.170559 13 Ag 4.676613 6.017971 6.990443 6.833293 5.658253 14 Ag 5.772548 7.156663 7.765585 7.150766 5.764579 15 Ag 5.699249 6.853704 6.993305 6.020381 4.698998 16 Ag 7.643072 8.538926 8.351539 7.222377 6.188962 17 Ag 6.192307 6.909642 6.456457 5.140010 4.205875 18 Ag 6.422239 6.717364 5.852290 4.457513 4.098177 6 7 8 9 10 6 N 0.000000 7 H 3.896524 0.000000 8 H 2.087236 4.329333 0.000000 9 H 3.391449 2.525462 2.505063 0.000000 10 H 3.385991 2.532021 4.934656 4.343661 0.000000 11 H 2.097527 4.324341 4.179211 4.940061 2.484751 12 Ag 2.255862 6.152253 3.149133 5.325126 5.315830 13 Ag 4.461944 8.018568 3.999903 6.445789 7.761200 14 Ag 4.957165 8.851793 5.478209 7.871257 7.854474 15 Ag 4.509748 8.011645 5.889361 7.785576 6.426267 16 Ag 6.441272 9.214526 8.029224 9.511071 7.292364 17 Ag 4.865149 7.272332 6.836726 7.978062 5.037796 18 Ag 5.237267 6.412714 7.311143 7.780865 3.907563 11 12 13 14 15 11 H 0.000000 12 Ag 3.160559 0.000000 13 Ag 5.849825 2.858049 0.000000 14 Ag 5.479804 2.702929 2.806451 0.000000 15 Ag 4.037755 2.955800 5.025744 2.798974 0.000000 16 Ag 5.364546 5.478943 7.723922 5.360345 2.732865 17 Ag 3.171090 4.533069 7.167855 5.462119 2.901135 18 Ag 3.157859 5.778096 8.376156 7.344767 5.252170 16 17 18 16 Ag 0.000000 17 Ag 2.802149 0.000000 18 Ag 5.389744 2.661286 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1360419 0.0756636 0.0541700 Leave Link 202 at Tue Jul 15 23:37:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.3904310481 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 23:37:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 23:37:30 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 23:37:41 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10218.7829498287 Leave Link 401 at Tue Jul 15 23:38:01 2008, MaxMem= 1009254400 cpu: 38.2 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122982918 DIIS: error= 1.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122982918 IErMin= 1 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.37D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=1.08D-03 OVMax= 1.07D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84124044710 Delta-E= -0.000010617911 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124044710 IErMin= 2 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-01 0.106D+01 Coeff: -0.579D-01 0.106D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=2.46D-04 DE=-1.06D-05 OVMax= 4.88D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124047422 Delta-E= -0.000000027125 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124047422 IErMin= 2 ErrMin= 1.50D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 4.41D-07 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.660D+00 0.387D+00 Coeff: -0.470D-01 0.660D+00 0.387D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=1.46D-04 DE=-2.71D-08 OVMax= 2.75D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124063422 Delta-E= -0.000000160003 Rises=F Damp=F DIIS: error= 6.35D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124063422 IErMin= 4 ErrMin= 6.35D-06 ErrMax= 6.35D-06 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.151D+00 0.167D+00 0.695D+00 Coeff: -0.129D-01 0.151D+00 0.167D+00 0.695D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.57D-07 MaxDP=2.78D-05 DE=-1.60D-07 OVMax= 6.43D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84124063696 Delta-E= -0.000000002736 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124063696 IErMin= 5 ErrMin= 4.99D-06 ErrMax= 4.99D-06 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.993D-02 0.644D-01 0.480D+00 0.447D+00 Coeff: -0.223D-02 0.993D-02 0.644D-01 0.480D+00 0.447D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.97D-07 MaxDP=1.50D-05 DE=-2.74D-09 OVMax= 1.84D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84124063934 Delta-E= -0.000000002379 Rises=F Damp=F DIIS: error= 9.66D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124063934 IErMin= 6 ErrMin= 9.66D-07 ErrMax= 9.66D-07 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 8.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03-0.145D-01 0.152D-01 0.152D+00 0.209D+00 0.637D+00 Coeff: 0.467D-03-0.145D-01 0.152D-01 0.152D+00 0.209D+00 0.637D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=7.98D-06 DE=-2.38D-09 OVMax= 1.23D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84124063947 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124063947 IErMin= 7 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 8.30D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-03-0.103D-01 0.154D-02 0.364D-01 0.716D-01 0.374D+00 Coeff-Com: 0.527D+00 Coeff: 0.561D-03-0.103D-01 0.154D-02 0.364D-01 0.716D-01 0.374D+00 Coeff: 0.527D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=2.16D-06 DE=-1.31D-10 OVMax= 5.95D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84124063951 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 9.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124063951 IErMin= 8 ErrMin= 9.56D-08 ErrMax= 9.56D-08 EMaxC= 1.00D-01 BMatC= 8.22D-12 BMatP= 8.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.242D-02-0.249D-02-0.948D-02-0.168D-02 0.694D-01 Coeff-Com: 0.255D+00 0.692D+00 Coeff: 0.192D-03-0.242D-02-0.249D-02-0.948D-02-0.168D-02 0.694D-01 Coeff: 0.255D+00 0.692D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=1.45D-06 DE=-3.55D-11 OVMax= 2.92D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84124063951 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124063951 IErMin= 9 ErrMin= 4.00D-08 ErrMax= 4.00D-08 EMaxC= 1.00D-01 BMatC= 9.03D-13 BMatP= 8.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.784D-03-0.934D-03-0.772D-02-0.119D-01-0.372D-01 Coeff-Com: 0.150D-01 0.244D+00 0.798D+00 Coeff: -0.218D-04 0.784D-03-0.934D-03-0.772D-02-0.119D-01-0.372D-01 Coeff: 0.150D-01 0.244D+00 0.798D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=5.28D-07 DE=-5.00D-12 OVMax= 1.95D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84124063952 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84124063952 IErMin=10 ErrMin= 3.81D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 4.82D-13 BMatP= 9.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-04 0.101D-02 0.385D-04-0.288D-02-0.724D-02-0.377D-01 Coeff-Com: -0.433D-01-0.200D-01 0.511D+00 0.599D+00 Coeff: -0.550D-04 0.101D-02 0.385D-04-0.288D-02-0.724D-02-0.377D-01 Coeff: -0.433D-01-0.200D-01 0.511D+00 0.599D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.30D-09 MaxDP=3.87D-07 DE=-6.37D-12 OVMax= 7.92D-07 SCF Done: E(UB+HF-LYP) = -1268.84124064 A.U. after 10 cycles Convg = 0.6295D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246187874066D+02 PE=-6.291838702826D+03 EE= 2.636988243732D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:41:02 2008, MaxMem= 1009254400 cpu: 675.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:41:21 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:41:32 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 23:42:45 2008, MaxMem= 1009254400 cpu: 249.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.15527053D+00-4.86178967D-01 1.11257886D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030649 0.000006242 0.000058087 2 6 -0.000018262 -0.000016994 -0.000044626 3 6 0.000030938 0.000032615 0.000011480 4 6 -0.000015841 -0.000012464 0.000019024 5 6 0.000022127 -0.000009932 -0.000002323 6 7 0.000009206 0.000007009 -0.000009645 7 1 -0.000005671 -0.000007523 0.000003759 8 1 0.000000438 -0.000013617 -0.000016306 9 1 -0.000004224 -0.000003225 0.000002334 10 1 0.000001296 0.000004620 0.000003692 11 1 -0.000003219 0.000017906 -0.000007402 12 47 0.000073460 -0.000065262 -0.000074925 13 47 0.000046245 -0.000026477 -0.000061250 14 47 -0.000057010 0.000069764 0.000091729 15 47 -0.000054890 -0.000022737 0.000013432 16 47 -0.000017458 0.000043593 0.000009214 17 47 0.000065818 -0.000073512 -0.000030917 18 47 -0.000042307 0.000069994 0.000034642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091729 RMS 0.000037191 Leave Link 716 at Tue Jul 15 23:42:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112972 RMS 0.000026875 Search for a local minimum. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 Trust test= 1.11D+00 RLast= 4.13D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00114 0.00255 0.00322 0.00627 Eigenvalues --- 0.00944 0.01315 0.01857 0.01926 0.01961 Eigenvalues --- 0.02005 0.02027 0.02106 0.02127 0.02160 Eigenvalues --- 0.03009 0.03346 0.03998 0.05422 0.05512 Eigenvalues --- 0.06628 0.07387 0.08292 0.09078 0.09676 Eigenvalues --- 0.11119 0.15979 0.16002 0.16022 0.16052 Eigenvalues --- 0.16181 0.16638 0.21780 0.22037 0.22585 Eigenvalues --- 0.23267 0.26023 0.34932 0.34982 0.35185 Eigenvalues --- 0.35536 0.36000 0.41221 0.42392 0.44571 Eigenvalues --- 0.45858 0.51539 0.580171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.41732568D-06. Quartic linear search produced a step of 0.21403. Iteration 1 RMS(Cart)= 0.00348345 RMS(Int)= 0.00002470 Iteration 2 RMS(Cart)= 0.00004956 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65135 -0.00001 -0.00001 -0.00003 -0.00004 2.65132 R2 2.57493 0.00003 0.00001 0.00008 0.00010 2.57503 R3 2.05069 0.00001 0.00001 0.00005 0.00005 2.05074 R4 2.66198 0.00004 0.00002 0.00014 0.00015 2.66214 R5 2.05114 0.00000 0.00000 0.00002 0.00002 2.05115 R6 2.65755 -0.00001 -0.00001 -0.00004 -0.00005 2.65750 R7 2.05329 0.00000 0.00000 0.00002 0.00002 2.05331 R8 2.65380 0.00002 0.00001 0.00004 0.00004 2.65385 R9 2.05130 0.00001 0.00000 0.00004 0.00004 2.05134 R10 2.57330 0.00002 0.00001 0.00007 0.00009 2.57339 R11 2.05365 0.00001 -0.00001 0.00000 -0.00001 2.05364 R12 4.26296 0.00003 0.00010 0.00040 0.00051 4.26347 R13 5.40093 0.00005 -0.00007 0.00043 0.00037 5.40130 R14 5.10780 -0.00006 -0.00004 -0.00107 -0.00111 5.10669 R15 5.58565 -0.00007 -0.00003 -0.00199 -0.00202 5.58363 R16 5.30342 -0.00009 -0.00022 -0.00120 -0.00143 5.30199 R17 5.28929 0.00001 -0.00004 0.00005 0.00002 5.28931 R18 5.16437 -0.00001 -0.00013 -0.00006 -0.00019 5.16417 R19 5.48235 -0.00001 0.00004 -0.00002 0.00002 5.48237 R20 5.29529 -0.00001 0.00004 -0.00051 -0.00047 5.29482 R21 5.02910 0.00006 0.00012 0.00102 0.00114 5.03024 A1 2.13157 0.00000 0.00000 -0.00002 -0.00002 2.13155 A2 2.11727 0.00001 0.00001 0.00009 0.00009 2.11736 A3 2.03434 -0.00001 -0.00001 -0.00006 -0.00007 2.03427 A4 2.07548 0.00001 0.00001 0.00003 0.00004 2.07552 A5 2.08944 0.00000 0.00000 0.00002 0.00002 2.08946 A6 2.11827 -0.00001 -0.00001 -0.00005 -0.00006 2.11821 A7 2.07490 0.00000 0.00000 -0.00001 -0.00001 2.07490 A8 2.10347 0.00000 0.00000 -0.00001 -0.00001 2.10345 A9 2.10481 0.00000 0.00000 0.00002 0.00002 2.10483 A10 2.07830 0.00000 -0.00001 -0.00002 -0.00003 2.07827 A11 2.12648 0.00000 0.00001 0.00005 0.00007 2.12654 A12 2.07841 0.00000 -0.00001 -0.00003 -0.00004 2.07837 A13 2.12895 0.00000 0.00001 0.00005 0.00006 2.12901 A14 2.10437 0.00000 -0.00001 -0.00005 -0.00006 2.10431 A15 2.04987 -0.00001 0.00000 0.00000 0.00000 2.04987 A16 2.07716 -0.00001 -0.00001 -0.00003 -0.00004 2.07712 A17 2.10451 0.00005 0.00013 0.00059 0.00073 2.10523 A18 2.10143 -0.00004 -0.00012 -0.00056 -0.00068 2.10075 A19 2.11278 0.00000 0.00064 0.00217 0.00277 2.11555 A20 3.09015 0.00003 -0.00065 0.00137 0.00064 3.09079 A21 2.08096 0.00000 -0.00062 -0.00222 -0.00279 2.07817 A22 2.08792 0.00000 -0.00004 0.00013 0.00009 2.08801 A23 2.22400 0.00002 0.00002 0.00001 0.00003 2.22402 A24 2.59640 -0.00001 -0.00007 0.00132 0.00125 2.59766 A25 1.77009 -0.00002 0.00042 0.00215 0.00257 1.77266 A26 2.64225 0.00003 0.00005 -0.00085 -0.00080 2.64145 A27 2.56153 -0.00003 -0.00033 -0.00043 -0.00077 2.56075 A28 2.46981 -0.00011 0.00001 -0.00137 -0.00136 2.46845 A29 2.81263 0.00011 -0.00001 0.00122 0.00121 2.81383 D1 0.00178 0.00000 -0.00004 -0.00011 -0.00015 0.00163 D2 -3.14102 0.00000 -0.00002 -0.00009 -0.00011 -3.14113 D3 -3.13687 0.00000 -0.00003 -0.00014 -0.00017 -3.13704 D4 0.00353 0.00000 -0.00001 -0.00012 -0.00014 0.00339 D5 -0.00215 0.00000 0.00000 0.00007 0.00007 -0.00208 D6 3.12504 0.00000 0.00009 0.00038 0.00047 3.12551 D7 3.13663 0.00000 0.00000 0.00010 0.00010 3.13672 D8 -0.01937 0.00000 0.00008 0.00041 0.00049 -0.01888 D9 0.00021 0.00000 0.00004 -0.00002 0.00002 0.00023 D10 3.14125 0.00000 0.00003 0.00018 0.00021 3.14147 D11 -3.14016 0.00000 0.00003 -0.00004 -0.00001 -3.14018 D12 0.00088 0.00000 0.00001 0.00017 0.00018 0.00106 D13 -0.00172 0.00000 -0.00002 0.00019 0.00017 -0.00155 D14 -3.14138 0.00000 -0.00003 -0.00001 -0.00004 -3.14142 D15 3.14042 0.00000 0.00000 -0.00002 -0.00002 3.14040 D16 0.00076 0.00000 -0.00002 -0.00022 -0.00024 0.00052 D17 0.00139 0.00000 -0.00002 -0.00024 -0.00025 0.00114 D18 -3.13978 -0.00001 -0.00007 -0.00055 -0.00062 -3.14039 D19 3.14110 0.00000 0.00000 -0.00004 -0.00004 3.14106 D20 -0.00006 -0.00001 -0.00006 -0.00035 -0.00041 -0.00047 D21 0.00054 0.00000 0.00003 0.00011 0.00013 0.00067 D22 -3.12668 0.00000 -0.00006 -0.00022 -0.00028 -3.12696 D23 -3.14147 0.00001 0.00008 0.00041 0.00048 -3.14098 D24 0.01450 0.00001 -0.00001 0.00009 0.00008 0.01458 D25 0.49083 0.00000 0.00010 -0.00048 -0.00038 0.49045 D26 -1.63932 0.00000 -0.00589 -0.06384 -0.06973 -1.70904 D27 -2.59129 0.00000 0.00041 -0.00208 -0.00168 -2.59297 D28 -2.66536 0.00000 0.00019 -0.00016 0.00003 -2.66534 D29 1.48768 0.00000 -0.00580 -0.06352 -0.06932 1.41836 D30 0.53570 0.00000 0.00050 -0.00176 -0.00127 0.53443 D31 0.33042 -0.00002 -0.00039 0.00301 0.00262 0.33304 D32 -0.51473 0.00001 -0.00137 0.00046 -0.00090 -0.51564 D33 -2.75256 -0.00003 -0.00011 0.00136 0.00125 -2.75131 D34 2.68547 0.00001 -0.00109 -0.00119 -0.00227 2.68319 D35 2.71814 0.00000 0.00003 0.00011 0.00014 2.71828 D36 -0.94389 -0.00002 -0.00163 -0.00861 -0.01025 -0.95415 D37 -0.41865 0.00001 -0.00001 0.00121 0.00120 -0.41745 D38 0.32787 -0.00001 0.00129 0.00612 0.00740 0.33527 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011109 0.001800 NO RMS Displacement 0.003469 0.001200 NO Predicted change in Energy=-6.709538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 23:43:07 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966212 0.218366 -0.295688 2 6 0 0.785345 0.377342 1.086508 3 6 0 1.874223 0.805195 1.871263 4 6 0 3.106342 1.058967 1.242670 5 6 0 3.214555 0.876768 -0.145605 6 7 0 2.161333 0.462622 -0.902999 7 1 0 1.763135 0.937010 2.944068 8 1 0 0.153079 -0.105173 -0.937415 9 1 0 -0.183882 0.171281 1.529547 10 1 0 3.976489 1.390223 1.800763 11 1 0 4.155390 1.064701 -0.656004 12 47 0 2.403872 0.160600 -3.125629 13 47 0 0.186473 0.434277 -4.908267 14 47 0 2.749390 -0.324153 -5.761589 15 47 0 5.033507 -0.675271 -4.182401 16 47 0 7.489361 -1.785712 -3.731074 17 47 0 6.840529 0.494244 -2.237268 18 47 0 6.983375 2.459238 -0.447281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403016 0.000000 3 C 2.421679 1.408742 0.000000 4 C 2.766462 2.424051 1.406287 0.000000 5 C 2.347566 2.769222 2.422678 1.404355 0.000000 6 N 1.362645 2.420487 2.810039 2.419207 1.361779 7 H 3.412851 2.172516 1.086566 2.171136 3.414136 8 H 1.085207 2.174590 3.417569 3.850941 3.311164 9 H 2.157873 1.085424 2.180462 3.419920 3.853988 10 H 3.850990 3.423374 2.183288 1.085521 2.152331 11 H 3.319182 3.855648 3.414403 2.169217 1.086737 12 Ag 3.174708 4.517600 5.066060 4.514705 3.170276 13 Ag 4.683000 6.024883 6.996292 6.837389 5.661098 14 Ag 5.774957 7.158632 7.765422 7.148432 5.761760 15 Ag 5.696316 6.849546 6.987109 6.012731 4.691815 16 Ag 7.640005 8.534151 8.344384 7.213957 6.182099 17 Ag 6.193016 6.908431 6.452977 5.135469 4.203459 18 Ag 6.422674 6.715830 5.849353 4.455119 4.098685 6 7 8 9 10 6 N 0.000000 7 H 3.896605 0.000000 8 H 2.087261 4.329472 0.000000 9 H 3.391488 2.525486 2.505169 0.000000 10 H 3.386084 2.532091 4.934804 4.343739 0.000000 11 H 2.097563 4.324316 4.179269 4.940053 2.484689 12 Ag 2.256131 6.152607 3.150394 5.326091 5.315491 13 Ag 4.465764 8.024821 4.007467 6.453819 7.764608 14 Ag 4.956887 8.851649 5.482831 7.874656 7.850735 15 Ag 4.505403 8.005082 5.888422 7.782297 6.417305 16 Ag 6.437460 9.206541 8.028061 9.506977 7.282036 17 Ag 4.865815 7.267889 6.838926 7.977190 5.031024 18 Ag 5.238916 6.408536 7.312276 7.778957 3.903570 11 12 13 14 15 11 H 0.000000 12 Ag 3.159788 0.000000 13 Ag 5.850767 2.858243 0.000000 14 Ag 5.474738 2.702342 2.805694 0.000000 15 Ag 4.029151 2.954729 5.025108 2.798984 0.000000 16 Ag 5.356889 5.478767 7.723102 5.359708 2.732763 17 Ag 3.167931 4.537007 7.170376 5.461505 2.901144 18 Ag 3.160031 5.781794 8.378469 7.342736 5.251500 16 17 18 16 Ag 0.000000 17 Ag 2.801899 0.000000 18 Ag 5.390633 2.661891 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1360973 0.0756161 0.0541864 Leave Link 202 at Tue Jul 15 23:43:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.4626978249 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 23:43:29 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18511. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 23:43:44 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 23:43:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 23:44:06 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84123411418 DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84123411418 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.26D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=5.11D-04 OVMax= 5.32D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84124152029 Delta-E= -0.000007406119 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124152029 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-01 0.106D+01 Coeff: -0.623D-01 0.106D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=8.70D-05 DE=-7.41D-06 OVMax= 2.23D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124153662 Delta-E= -0.000000016324 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124153662 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-01 0.644D+00 0.400D+00 Coeff: -0.448D-01 0.644D+00 0.400D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=6.12D-05 DE=-1.63D-08 OVMax= 1.30D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124162102 Delta-E= -0.000000084402 Rises=F Damp=F DIIS: error= 6.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124162102 IErMin= 4 ErrMin= 6.41D-06 ErrMax= 6.41D-06 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-01 0.214D+00 0.210D+00 0.593D+00 Coeff: -0.162D-01 0.214D+00 0.210D+00 0.593D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=2.29D-05 DE=-8.44D-08 OVMax= 1.87D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84124162378 Delta-E= -0.000000002762 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124162378 IErMin= 5 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 4.34D-09 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.206D-01 0.713D-01 0.395D+00 0.515D+00 Coeff: -0.235D-02 0.206D-01 0.713D-01 0.395D+00 0.515D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=1.06D-05 DE=-2.76D-09 OVMax= 1.99D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84124162491 Delta-E= -0.000000001132 Rises=F Damp=F DIIS: error= 9.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124162491 IErMin= 6 ErrMin= 9.09D-07 ErrMax= 9.09D-07 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 4.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.116D-01 0.190D-01 0.148D+00 0.279D+00 0.565D+00 Coeff: 0.425D-03-0.116D-01 0.190D-01 0.148D+00 0.279D+00 0.565D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.98D-08 MaxDP=3.43D-06 DE=-1.13D-09 OVMax= 5.32D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84124162500 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124162500 IErMin= 7 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-03-0.842D-02-0.316D-04 0.225D-01 0.729D-01 0.271D+00 Coeff-Com: 0.642D+00 Coeff: 0.506D-03-0.842D-02-0.316D-04 0.225D-01 0.729D-01 0.271D+00 Coeff: 0.642D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=1.97D-06 DE=-8.37D-11 OVMax= 4.12D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84124162501 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124162501 IErMin= 8 ErrMin= 6.97D-08 ErrMax= 6.97D-08 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-03-0.228D-02-0.236D-02-0.694D-02-0.288D-02 0.408D-01 Coeff-Com: 0.311D+00 0.663D+00 Coeff: 0.167D-03-0.228D-02-0.236D-02-0.694D-02-0.288D-02 0.408D-01 Coeff: 0.311D+00 0.663D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.13D-08 MaxDP=1.16D-06 DE=-1.73D-11 OVMax= 2.88D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84124162502 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124162502 IErMin= 9 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 8.66D-13 BMatP= 4.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04 0.426D-03-0.725D-03-0.621D-02-0.126D-01-0.302D-01 Coeff-Com: 0.113D-01 0.328D+00 0.710D+00 Coeff: -0.108D-04 0.426D-03-0.725D-03-0.621D-02-0.126D-01-0.302D-01 Coeff: 0.113D-01 0.328D+00 0.710D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=5.79D-07 DE=-6.37D-12 OVMax= 2.03D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84124162502 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84124162502 IErMin=10 ErrMin= 1.83D-08 ErrMax= 1.83D-08 EMaxC= 1.00D-01 BMatC= 2.78D-13 BMatP= 8.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-04 0.975D-03 0.305D-03-0.192D-02-0.711D-02-0.329D-01 Coeff-Com: -0.901D-01 0.151D-01 0.434D+00 0.682D+00 Coeff: -0.585D-04 0.975D-03 0.305D-03-0.192D-02-0.711D-02-0.329D-01 Coeff: -0.901D-01 0.151D-01 0.434D+00 0.682D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.57D-09 MaxDP=3.94D-07 DE= 5.00D-12 OVMax= 1.19D-06 SCF Done: E(UB+HF-LYP) = -1268.84124163 A.U. after 10 cycles Convg = 0.7573D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246182392956D+02 PE=-6.291982007799D+03 EE= 2.637059829053D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:47:07 2008, MaxMem= 1009254400 cpu: 676.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18511. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:47:26 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:47:37 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 23:48:51 2008, MaxMem= 1009254400 cpu: 250.9 (Enter /share/apps//g03/l716.exe) Dipole =-2.15494298D+00-4.87622326D-01 1.11076107D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001699 0.000005234 0.000011416 2 6 0.000008524 -0.000003474 0.000003629 3 6 -0.000015438 -0.000009875 -0.000010777 4 6 -0.000007194 0.000003516 -0.000001731 5 6 -0.000007417 -0.000007000 -0.000013373 6 7 0.000008951 0.000015335 0.000001709 7 1 -0.000008769 -0.000001639 -0.000006021 8 1 0.000009028 -0.000005224 0.000004107 9 1 0.000000666 -0.000003453 -0.000001397 10 1 -0.000010086 0.000001186 -0.000004994 11 1 -0.000006236 0.000007769 0.000000942 12 47 0.000039503 -0.000036001 0.000007818 13 47 0.000020726 -0.000014227 -0.000036071 14 47 -0.000029457 0.000039544 0.000036434 15 47 -0.000029316 -0.000020814 -0.000009543 16 47 -0.000004493 0.000029419 0.000007831 17 47 0.000071905 -0.000025597 0.000014738 18 47 -0.000042596 0.000025300 -0.000004716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071905 RMS 0.000019871 Leave Link 716 at Tue Jul 15 23:49:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106104 RMS 0.000019213 Search for a local minimum. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 Trust test= 1.47D+00 RLast= 9.94D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00113 0.00266 0.00329 0.00629 Eigenvalues --- 0.00875 0.01221 0.01821 0.01887 0.01932 Eigenvalues --- 0.01998 0.02026 0.02097 0.02123 0.02160 Eigenvalues --- 0.03032 0.03364 0.03584 0.04569 0.05422 Eigenvalues --- 0.06729 0.07387 0.08356 0.09179 0.09744 Eigenvalues --- 0.11519 0.15929 0.15982 0.16002 0.16040 Eigenvalues --- 0.16172 0.16581 0.21042 0.22031 0.22871 Eigenvalues --- 0.23007 0.25212 0.34933 0.34982 0.35185 Eigenvalues --- 0.35513 0.36031 0.41214 0.42389 0.44661 Eigenvalues --- 0.46006 0.51555 0.606741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.54761291D-07. Quartic linear search produced a step of 0.71017. Iteration 1 RMS(Cart)= 0.00272290 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00003009 RMS(Int)= 0.00001503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65132 -0.00001 -0.00003 0.00001 -0.00002 2.65130 R2 2.57503 0.00000 0.00007 0.00002 0.00009 2.57511 R3 2.05074 -0.00001 0.00004 0.00002 0.00005 2.05080 R4 2.66214 -0.00003 0.00011 0.00001 0.00012 2.66226 R5 2.05115 0.00000 0.00001 0.00001 0.00002 2.05118 R6 2.65750 0.00000 -0.00003 0.00001 -0.00003 2.65747 R7 2.05331 0.00000 0.00002 0.00001 0.00003 2.05334 R8 2.65385 0.00000 0.00003 0.00000 0.00003 2.65387 R9 2.05134 -0.00001 0.00003 0.00001 0.00004 2.05138 R10 2.57339 -0.00002 0.00006 0.00001 0.00007 2.57346 R11 2.05364 0.00000 -0.00001 0.00000 -0.00001 2.05362 R12 4.26347 0.00000 0.00036 -0.00015 0.00021 4.26368 R13 5.40130 0.00003 0.00026 0.00109 0.00136 5.40266 R14 5.10669 -0.00002 -0.00079 0.00001 -0.00077 5.10592 R15 5.58363 -0.00001 -0.00144 0.00081 -0.00064 5.58299 R16 5.30199 -0.00004 -0.00102 -0.00121 -0.00225 5.29975 R17 5.28931 0.00000 0.00001 0.00017 0.00020 5.28951 R18 5.16417 0.00000 -0.00014 0.00056 0.00043 5.16460 R19 5.48237 0.00000 0.00001 -0.00036 -0.00035 5.48202 R20 5.29482 -0.00001 -0.00033 -0.00044 -0.00078 5.29405 R21 5.03024 0.00000 0.00081 0.00006 0.00087 5.03112 A1 2.13155 0.00001 -0.00002 0.00001 0.00000 2.13155 A2 2.11736 0.00000 0.00007 -0.00002 0.00005 2.11741 A3 2.03427 0.00000 -0.00005 0.00001 -0.00004 2.03423 A4 2.07552 0.00000 0.00003 -0.00001 0.00002 2.07554 A5 2.08946 0.00001 0.00001 0.00001 0.00002 2.08948 A6 2.11821 0.00000 -0.00004 0.00000 -0.00005 2.11816 A7 2.07490 0.00000 0.00000 -0.00001 -0.00001 2.07489 A8 2.10345 0.00000 -0.00001 0.00001 0.00000 2.10345 A9 2.10483 0.00000 0.00001 0.00000 0.00001 2.10484 A10 2.07827 0.00000 -0.00002 0.00001 -0.00001 2.07826 A11 2.12654 0.00000 0.00005 0.00000 0.00004 2.12658 A12 2.07837 0.00000 -0.00003 0.00000 -0.00003 2.07834 A13 2.12901 0.00000 0.00004 0.00001 0.00005 2.12906 A14 2.10431 0.00000 -0.00004 0.00002 -0.00002 2.10428 A15 2.04987 0.00000 0.00000 -0.00003 -0.00003 2.04984 A16 2.07712 0.00000 -0.00003 -0.00002 -0.00005 2.07707 A17 2.10523 0.00001 0.00052 0.00002 0.00053 2.10577 A18 2.10075 -0.00001 -0.00048 0.00000 -0.00049 2.10026 A19 2.11555 -0.00001 0.00196 0.00032 0.00221 2.11776 A20 3.09079 0.00003 0.00045 0.00016 0.00052 3.09131 A21 2.07817 0.00002 -0.00198 0.00020 -0.00171 2.07646 A22 2.08801 -0.00001 0.00006 -0.00045 -0.00039 2.08762 A23 2.22402 0.00001 0.00002 0.00057 0.00059 2.22461 A24 2.59766 -0.00001 0.00089 -0.00054 0.00036 2.59801 A25 1.77266 -0.00002 0.00183 -0.00013 0.00170 1.77436 A26 2.64145 0.00002 -0.00057 0.00042 -0.00015 2.64130 A27 2.56075 -0.00002 -0.00055 -0.00007 -0.00064 2.56012 A28 2.46845 -0.00011 -0.00097 -0.00115 -0.00212 2.46633 A29 2.81383 0.00010 0.00086 0.00103 0.00189 2.81572 D1 0.00163 0.00000 -0.00010 -0.00001 -0.00011 0.00152 D2 -3.14113 0.00000 -0.00008 0.00001 -0.00008 -3.14120 D3 -3.13704 0.00000 -0.00012 -0.00010 -0.00022 -3.13726 D4 0.00339 0.00000 -0.00010 -0.00009 -0.00019 0.00320 D5 -0.00208 0.00000 0.00005 -0.00010 -0.00004 -0.00212 D6 3.12551 0.00000 0.00033 -0.00047 -0.00013 3.12537 D7 3.13672 0.00000 0.00007 -0.00001 0.00006 3.13678 D8 -0.01888 0.00000 0.00035 -0.00038 -0.00003 -0.01890 D9 0.00023 0.00000 0.00001 0.00012 0.00013 0.00036 D10 3.14147 0.00000 0.00015 -0.00001 0.00014 -3.14158 D11 -3.14018 0.00000 -0.00001 0.00011 0.00010 -3.14008 D12 0.00106 0.00000 0.00013 -0.00002 0.00011 0.00117 D13 -0.00155 0.00000 0.00012 -0.00013 -0.00001 -0.00156 D14 -3.14142 0.00000 -0.00003 -0.00008 -0.00011 -3.14153 D15 3.14040 0.00000 -0.00002 0.00000 -0.00002 3.14038 D16 0.00052 0.00000 -0.00017 0.00005 -0.00012 0.00041 D17 0.00114 0.00000 -0.00018 0.00003 -0.00015 0.00099 D18 -3.14039 0.00000 -0.00044 -0.00010 -0.00054 -3.14093 D19 3.14106 0.00000 -0.00003 -0.00002 -0.00005 3.14101 D20 -0.00047 0.00000 -0.00029 -0.00015 -0.00044 -0.00091 D21 0.00067 0.00000 0.00009 0.00008 0.00017 0.00084 D22 -3.12696 0.00000 -0.00020 0.00045 0.00026 -3.12670 D23 -3.14098 0.00000 0.00034 0.00021 0.00055 -3.14043 D24 0.01458 0.00000 0.00005 0.00058 0.00063 0.01521 D25 0.49045 0.00001 -0.00027 0.00204 0.00177 0.49222 D26 -1.70904 0.00000 -0.04952 0.00176 -0.04776 -1.75680 D27 -2.59297 0.00000 -0.00119 0.00077 -0.00043 -2.59340 D28 -2.66534 0.00001 0.00002 0.00166 0.00168 -2.66365 D29 1.41836 0.00000 -0.04923 0.00138 -0.04785 1.37051 D30 0.53443 0.00000 -0.00090 0.00039 -0.00052 0.53391 D31 0.33304 -0.00001 0.00186 0.00036 0.00222 0.33527 D32 -0.51564 0.00002 -0.00064 0.00023 -0.00042 -0.51605 D33 -2.75131 -0.00002 0.00089 -0.00092 -0.00002 -2.75134 D34 2.68319 0.00001 -0.00162 -0.00105 -0.00266 2.68053 D35 2.71828 0.00000 0.00010 0.00029 0.00039 2.71867 D36 -0.95415 -0.00002 -0.00728 0.00173 -0.00555 -0.95970 D37 -0.41745 0.00001 0.00086 -0.00165 -0.00078 -0.41823 D38 0.33527 0.00000 0.00526 -0.00203 0.00322 0.33849 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010202 0.001800 NO RMS Displacement 0.002723 0.001200 NO Predicted change in Energy=-3.795388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 23:49:13 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965503 0.218048 -0.294822 2 6 0 0.786004 0.377176 1.087525 3 6 0 1.875849 0.804567 1.871302 4 6 0 3.107450 1.057878 1.241546 5 6 0 3.214244 0.875698 -0.146855 6 7 0 2.160180 0.461834 -0.903297 7 1 0 1.765835 0.936353 2.944234 8 1 0 0.151680 -0.105335 -0.935800 9 1 0 -0.182899 0.171572 1.531511 10 1 0 3.978280 1.388857 1.798778 11 1 0 4.154528 1.063763 -0.658207 12 47 0 2.401744 0.159668 -3.126129 13 47 0 0.187777 0.436692 -4.913665 14 47 0 2.751282 -0.321094 -5.761871 15 47 0 5.032621 -0.675690 -4.179259 16 47 0 7.487623 -1.787793 -3.726024 17 47 0 6.840731 0.494606 -2.235882 18 47 0 6.980293 2.463723 -0.449481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403006 0.000000 3 C 2.421740 1.408805 0.000000 4 C 2.766529 2.424086 1.406272 0.000000 5 C 2.347602 2.769218 2.422668 1.404369 0.000000 6 N 1.362690 2.420516 2.810108 2.419285 1.361814 7 H 3.412914 2.172583 1.086580 2.171140 3.414148 8 H 1.085236 2.174633 3.417674 3.851036 3.311217 9 H 2.157888 1.085435 2.180501 3.419944 3.853997 10 H 3.851076 3.423450 2.183317 1.085541 2.152341 11 H 3.319211 3.855637 3.414378 2.169209 1.086731 12 Ag 3.175294 4.518053 5.066238 4.514575 3.170004 13 Ag 4.688963 6.031227 7.001478 6.840832 5.663453 14 Ag 5.776531 7.159897 7.765232 7.146767 5.759779 15 Ag 5.694652 6.846992 6.983241 6.008050 4.687598 16 Ag 7.637709 8.530477 8.339208 7.208364 6.177896 17 Ag 6.193747 6.907861 6.450976 5.132949 4.202460 18 Ag 6.422201 6.714557 5.847579 4.453637 4.098357 6 7 8 9 10 6 N 0.000000 7 H 3.896687 0.000000 8 H 2.087297 4.329581 0.000000 9 H 3.391542 2.525518 2.505243 0.000000 10 H 3.386158 2.532143 4.934916 4.343804 0.000000 11 H 2.097573 4.324312 4.179311 4.940055 2.484658 12 Ag 2.256245 6.152799 3.151278 5.326737 5.315174 13 Ag 4.469234 8.030349 4.014786 6.461268 7.767330 14 Ag 4.956624 8.851472 5.485932 7.876901 7.848113 15 Ag 4.502978 8.000921 5.888031 7.780257 6.411779 16 Ag 6.435081 9.200662 8.026959 9.503562 7.275303 17 Ag 4.866664 7.265213 6.840580 7.976778 5.027105 18 Ag 5.238988 6.406304 7.312080 7.777506 3.901549 11 12 13 14 15 11 H 0.000000 12 Ag 3.159158 0.000000 13 Ag 5.851261 2.858964 0.000000 14 Ag 5.471226 2.701934 2.804506 0.000000 15 Ag 4.024245 2.954390 5.024864 2.799091 0.000000 16 Ag 5.352793 5.478927 7.723119 5.359926 2.732989 17 Ag 3.166810 4.539750 7.171867 5.460912 2.900960 18 Ag 3.160443 5.782406 8.377115 7.339020 5.249817 16 17 18 16 Ag 0.000000 17 Ag 2.801488 0.000000 18 Ag 5.391521 2.662354 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1360951 0.0755941 0.0542124 Leave Link 202 at Tue Jul 15 23:49:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.5094881277 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 23:49:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18513. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 23:49:51 2008, MaxMem= 1009254400 cpu: 20.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 23:50:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 23:50:13 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84123869738 DIIS: error= 7.94D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84123869738 IErMin= 1 ErrMin= 7.94D-05 ErrMax= 7.94D-05 EMaxC= 1.00D-01 BMatC= 5.61D-06 BMatP= 5.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=3.80D-04 OVMax= 5.00D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84124206520 Delta-E= -0.000003367813 Rises=F Damp=F DIIS: error= 7.20D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124206520 IErMin= 2 ErrMin= 7.20D-06 ErrMax= 7.20D-06 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 5.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-01 0.106D+01 Coeff: -0.556D-01 0.106D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=6.47D-05 DE=-3.37D-06 OVMax= 2.26D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124207375 Delta-E= -0.000000008558 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124207375 IErMin= 2 ErrMin= 7.20D-06 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 7.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.634D+00 0.407D+00 Coeff: -0.411D-01 0.634D+00 0.407D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=4.99D-05 DE=-8.56D-09 OVMax= 1.32D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124211265 Delta-E= -0.000000038893 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124211265 IErMin= 4 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 7.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.195D+00 0.193D+00 0.626D+00 Coeff: -0.139D-01 0.195D+00 0.193D+00 0.626D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=1.36D-05 DE=-3.89D-08 OVMax= 2.17D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84124211361 Delta-E= -0.000000000965 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124211361 IErMin= 5 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.849D-02 0.567D-01 0.440D+00 0.496D+00 Coeff: -0.146D-02 0.849D-02 0.567D-01 0.440D+00 0.496D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=7.40D-06 DE=-9.65D-10 OVMax= 1.24D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84124211417 Delta-E= -0.000000000563 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124211417 IErMin= 6 ErrMin= 5.41D-07 ErrMax= 5.41D-07 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.768D-03-0.176D-01 0.114D-01 0.173D+00 0.268D+00 0.564D+00 Coeff: 0.768D-03-0.176D-01 0.114D-01 0.173D+00 0.268D+00 0.564D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=2.67D-06 DE=-5.63D-10 OVMax= 5.60D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84124211423 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124211423 IErMin= 7 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-03-0.114D-01-0.250D-02 0.276D-01 0.695D-01 0.276D+00 Coeff-Com: 0.640D+00 Coeff: 0.672D-03-0.114D-01-0.250D-02 0.276D-01 0.695D-01 0.276D+00 Coeff: 0.640D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=1.26D-06 DE=-5.64D-11 OVMax= 3.23D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84124211425 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124211425 IErMin= 8 ErrMin= 6.65D-08 ErrMax= 6.65D-08 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.140D-02-0.256D-02-0.176D-01-0.201D-01-0.966D-02 Coeff-Com: 0.285D+00 0.766D+00 Coeff: 0.128D-03-0.140D-02-0.256D-02-0.176D-01-0.201D-01-0.966D-02 Coeff: 0.285D+00 0.766D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=9.22D-07 DE=-2.27D-11 OVMax= 3.23D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84124211426 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.67D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124211426 IErMin= 9 ErrMin= 4.67D-08 ErrMax= 4.67D-08 EMaxC= 1.00D-01 BMatC= 8.03D-13 BMatP= 2.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-04 0.102D-02-0.708D-03-0.122D-01-0.203D-01-0.526D-01 Coeff-Com: 0.249D-01 0.434D+00 0.626D+00 Coeff: -0.339D-04 0.102D-02-0.708D-03-0.122D-01-0.203D-01-0.526D-01 Coeff: 0.249D-01 0.434D+00 0.626D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.79D-09 MaxDP=2.74D-07 DE=-2.73D-12 OVMax= 1.10D-06 SCF Done: E(UB+HF-LYP) = -1268.84124211 A.U. after 9 cycles Convg = 0.7793D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246177562131D+02 PE=-6.292074878681D+03 EE= 2.637106392226D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:53:00 2008, MaxMem= 1009254400 cpu: 624.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18513. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:53:19 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:53:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Tue Jul 15 23:54:44 2008, MaxMem= 1009254400 cpu: 250.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.15557483D+00-4.89051498D-01 1.11061020D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023038 -0.000006899 -0.000023110 2 6 0.000030975 0.000005855 0.000036913 3 6 -0.000051911 -0.000028006 -0.000028019 4 6 0.000001675 0.000008477 -0.000011541 5 6 -0.000032472 0.000007234 -0.000029510 6 7 -0.000000292 0.000017861 0.000024639 7 1 -0.000010526 -0.000000500 -0.000016452 8 1 0.000018852 0.000004838 0.000021361 9 1 0.000007310 -0.000004349 -0.000006159 10 1 -0.000021574 -0.000002286 -0.000012876 11 1 -0.000002096 -0.000008623 0.000008289 12 47 0.000015365 -0.000007320 0.000041912 13 47 -0.000009904 -0.000002012 0.000003653 14 47 0.000021876 0.000009949 -0.000009328 15 47 -0.000013686 -0.000028337 -0.000020295 16 47 -0.000008957 0.000017126 -0.000002578 17 47 0.000072393 0.000023648 0.000055234 18 47 -0.000040065 -0.000006659 -0.000032134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072393 RMS 0.000023213 Leave Link 716 at Tue Jul 15 23:54:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094655 RMS 0.000020582 Search for a local minimum. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 Trust test= 1.29D+00 RLast= 6.83D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00114 0.00263 0.00326 0.00631 Eigenvalues --- 0.00855 0.01179 0.01801 0.01863 0.01934 Eigenvalues --- 0.01999 0.02027 0.02095 0.02128 0.02160 Eigenvalues --- 0.02974 0.03252 0.03386 0.04365 0.05420 Eigenvalues --- 0.06803 0.07384 0.08397 0.09173 0.09728 Eigenvalues --- 0.12219 0.15867 0.15976 0.16002 0.16055 Eigenvalues --- 0.16171 0.16603 0.20330 0.22026 0.22908 Eigenvalues --- 0.23189 0.24990 0.34933 0.34982 0.35185 Eigenvalues --- 0.35506 0.36076 0.41212 0.42390 0.44685 Eigenvalues --- 0.46159 0.51593 0.630841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.09525044D-07. Quartic linear search produced a step of 0.39557. Iteration 1 RMS(Cart)= 0.00145299 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00002054 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65130 -0.00001 -0.00001 -0.00001 -0.00001 2.65128 R2 2.57511 -0.00003 0.00003 -0.00002 0.00002 2.57513 R3 2.05080 -0.00003 0.00002 -0.00002 0.00000 2.05080 R4 2.66226 -0.00008 0.00005 -0.00004 0.00001 2.66226 R5 2.05118 -0.00001 0.00001 -0.00001 0.00000 2.05117 R6 2.65747 0.00000 -0.00001 0.00000 -0.00001 2.65746 R7 2.05334 -0.00001 0.00001 -0.00001 0.00000 2.05334 R8 2.65387 -0.00002 0.00001 -0.00001 0.00000 2.65387 R9 2.05138 -0.00002 0.00002 -0.00002 0.00000 2.05137 R10 2.57346 -0.00006 0.00003 -0.00002 0.00000 2.57346 R11 2.05362 -0.00001 0.00000 0.00000 -0.00001 2.05362 R12 4.26368 -0.00002 0.00009 -0.00012 -0.00004 4.26365 R13 5.40266 0.00000 0.00054 0.00012 0.00066 5.40332 R14 5.10592 0.00001 -0.00031 0.00012 -0.00018 5.10573 R15 5.58299 0.00002 -0.00025 0.00006 -0.00019 5.58279 R16 5.29975 0.00001 -0.00089 0.00001 -0.00088 5.29887 R17 5.28951 -0.00001 0.00008 -0.00022 -0.00014 5.28938 R18 5.16460 -0.00001 0.00017 0.00000 0.00017 5.16477 R19 5.48202 0.00002 -0.00014 0.00031 0.00017 5.48219 R20 5.29405 0.00001 -0.00031 -0.00011 -0.00041 5.29363 R21 5.03112 -0.00004 0.00035 -0.00017 0.00018 5.03130 A1 2.13155 0.00001 0.00000 0.00001 0.00001 2.13155 A2 2.11741 -0.00001 0.00002 -0.00003 -0.00001 2.11739 A3 2.03423 0.00000 -0.00002 0.00003 0.00001 2.03424 A4 2.07554 -0.00001 0.00001 -0.00001 0.00000 2.07554 A5 2.08948 0.00001 0.00001 0.00000 0.00001 2.08949 A6 2.11816 0.00000 -0.00002 0.00001 -0.00001 2.11815 A7 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A8 2.10345 -0.00001 0.00000 0.00000 -0.00001 2.10345 A9 2.10484 0.00001 0.00000 0.00000 0.00001 2.10485 A10 2.07826 0.00001 0.00000 0.00000 0.00000 2.07826 A11 2.12658 0.00000 0.00002 0.00000 0.00002 2.12660 A12 2.07834 -0.00001 -0.00001 -0.00001 -0.00002 2.07833 A13 2.12906 -0.00001 0.00002 -0.00001 0.00001 2.12907 A14 2.10428 0.00000 -0.00001 0.00000 -0.00001 2.10427 A15 2.04984 0.00001 -0.00001 0.00001 0.00000 2.04984 A16 2.07707 0.00000 -0.00002 0.00001 -0.00001 2.07706 A17 2.10577 -0.00001 0.00021 0.00002 0.00023 2.10599 A18 2.10026 0.00000 -0.00019 -0.00002 -0.00021 2.10005 A19 2.11776 -0.00002 0.00087 0.00008 0.00092 2.11868 A20 3.09131 0.00003 0.00021 0.00040 0.00058 3.09188 A21 2.07646 0.00002 -0.00068 0.00005 -0.00061 2.07586 A22 2.08762 0.00000 -0.00015 -0.00009 -0.00025 2.08737 A23 2.22461 0.00000 0.00023 0.00004 0.00027 2.22488 A24 2.59801 0.00000 0.00014 -0.00031 -0.00017 2.59785 A25 1.77436 -0.00001 0.00067 0.00018 0.00086 1.77523 A26 2.64130 0.00001 -0.00006 -0.00001 -0.00007 2.64123 A27 2.56012 -0.00002 -0.00025 0.00018 -0.00007 2.56005 A28 2.46633 -0.00009 -0.00084 -0.00079 -0.00163 2.46470 A29 2.81572 0.00009 0.00075 0.00087 0.00162 2.81734 D1 0.00152 0.00000 -0.00004 0.00000 -0.00004 0.00148 D2 -3.14120 0.00000 -0.00003 -0.00002 -0.00005 -3.14125 D3 -3.13726 0.00000 -0.00009 0.00005 -0.00004 -3.13729 D4 0.00320 0.00000 -0.00007 0.00003 -0.00004 0.00316 D5 -0.00212 0.00000 -0.00002 0.00007 0.00005 -0.00208 D6 3.12537 0.00000 -0.00005 0.00000 -0.00005 3.12532 D7 3.13678 0.00000 0.00002 0.00002 0.00004 3.13683 D8 -0.01890 0.00000 -0.00001 -0.00004 -0.00006 -0.01896 D9 0.00036 0.00000 0.00005 -0.00005 0.00000 0.00036 D10 -3.14158 0.00000 0.00006 0.00000 0.00006 -3.14152 D11 -3.14008 0.00000 0.00004 -0.00004 0.00000 -3.14008 D12 0.00117 0.00000 0.00004 0.00002 0.00006 0.00123 D13 -0.00156 0.00000 0.00000 0.00004 0.00004 -0.00152 D14 -3.14153 0.00000 -0.00004 0.00013 0.00008 -3.14144 D15 3.14038 0.00000 -0.00001 -0.00001 -0.00002 3.14036 D16 0.00041 0.00000 -0.00005 0.00007 0.00003 0.00043 D17 0.00099 0.00000 -0.00006 0.00002 -0.00004 0.00095 D18 -3.14093 0.00001 -0.00021 0.00025 0.00004 -3.14089 D19 3.14101 0.00000 -0.00002 -0.00006 -0.00008 3.14093 D20 -0.00091 0.00000 -0.00017 0.00017 -0.00001 -0.00092 D21 0.00084 0.00000 0.00007 -0.00008 -0.00001 0.00084 D22 -3.12670 0.00000 0.00010 -0.00001 0.00009 -3.12661 D23 -3.14043 -0.00001 0.00022 -0.00030 -0.00008 -3.14051 D24 0.01521 0.00000 0.00025 -0.00024 0.00002 0.01522 D25 0.49222 0.00001 0.00070 0.00116 0.00186 0.49408 D26 -1.75680 0.00000 -0.01889 -0.00688 -0.02577 -1.78257 D27 -2.59340 0.00001 -0.00017 0.00050 0.00034 -2.59306 D28 -2.66365 0.00001 0.00067 0.00110 0.00176 -2.66189 D29 1.37051 0.00000 -0.01893 -0.00694 -0.02587 1.34464 D30 0.53391 0.00000 -0.00020 0.00044 0.00024 0.53415 D31 0.33527 -0.00001 0.00088 0.00127 0.00214 0.33741 D32 -0.51605 0.00001 -0.00016 0.00067 0.00050 -0.51555 D33 -2.75134 -0.00001 -0.00001 0.00061 0.00061 -2.75073 D34 2.68053 0.00001 -0.00105 0.00002 -0.00104 2.67949 D35 2.71867 0.00000 0.00015 -0.00089 -0.00073 2.71793 D36 -0.95970 -0.00002 -0.00220 -0.00021 -0.00240 -0.96210 D37 -0.41823 0.00000 -0.00031 -0.00131 -0.00162 -0.41985 D38 0.33849 0.00000 0.00127 -0.00109 0.00018 0.33866 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004416 0.001800 NO RMS Displacement 0.001459 0.001200 NO Predicted change in Energy=-1.469315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 15 23:55:06 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965405 0.217217 -0.294313 2 6 0 0.786474 0.376468 1.088086 3 6 0 1.876485 0.804484 1.871298 4 6 0 3.107673 1.058270 1.240937 5 6 0 3.213895 0.875975 -0.147492 6 7 0 2.159677 0.461513 -0.903395 7 1 0 1.766913 0.936328 2.944268 8 1 0 0.151437 -0.106675 -0.934847 9 1 0 -0.182126 0.170488 1.532559 10 1 0 3.978638 1.389662 1.797711 11 1 0 4.153867 1.064367 -0.659291 12 47 0 2.400855 0.159176 -3.126225 13 47 0 0.188544 0.438577 -4.916002 14 47 0 2.752361 -0.318760 -5.762120 15 47 0 5.032282 -0.675654 -4.178110 16 47 0 7.486291 -1.789746 -3.723845 17 47 0 6.841254 0.493613 -2.234784 18 47 0 6.978802 2.465219 -0.450833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402998 0.000000 3 C 2.421739 1.408808 0.000000 4 C 2.766527 2.424084 1.406267 0.000000 5 C 2.347601 2.769212 2.422662 1.404368 0.000000 6 N 1.362699 2.420520 2.810115 2.419292 1.361817 7 H 3.412908 2.172582 1.086579 2.171139 3.414144 8 H 1.085235 2.174617 3.417667 3.851034 3.311221 9 H 2.157886 1.085435 2.180498 3.419938 3.853991 10 H 3.851073 3.423454 2.183322 1.085540 2.152329 11 H 3.319212 3.855629 3.414365 2.169199 1.086728 12 Ag 3.175470 4.518170 5.066223 4.514428 3.169808 13 Ag 4.691751 6.034108 7.003604 6.842020 5.664164 14 Ag 5.777318 7.160544 7.765173 7.145997 5.758859 15 Ag 5.693908 6.845924 6.981776 6.006386 4.686145 16 Ag 7.636200 8.528465 8.337001 7.206424 6.176547 17 Ag 6.194145 6.907645 6.450231 5.132163 4.202466 18 Ag 6.421757 6.713872 5.846706 4.452778 4.097833 6 7 8 9 10 6 N 0.000000 7 H 3.896694 0.000000 8 H 2.087308 4.329567 0.000000 9 H 3.391549 2.525507 2.505230 0.000000 10 H 3.386156 2.532159 4.934913 4.343805 0.000000 11 H 2.097574 4.324301 4.179321 4.940047 2.484629 12 Ag 2.256224 6.152782 3.151618 5.326930 5.314944 13 Ag 4.470672 8.032611 4.018491 6.464766 7.768096 14 Ag 4.956543 8.851415 5.487473 7.878003 7.846879 15 Ag 4.502085 7.999336 5.887711 7.779315 6.409846 16 Ag 6.433967 9.198179 8.025667 9.501417 7.273228 17 Ag 4.867319 7.264125 6.841333 7.976537 5.025782 18 Ag 5.238666 6.405311 7.311760 7.776794 3.900482 11 12 13 14 15 11 H 0.000000 12 Ag 3.158827 0.000000 13 Ag 5.851068 2.859316 0.000000 14 Ag 5.469564 2.701837 2.804039 0.000000 15 Ag 4.022607 2.954287 5.024719 2.799018 0.000000 16 Ag 5.351869 5.478787 7.722938 5.359893 2.733078 17 Ag 3.167015 4.541329 7.172902 5.460870 2.901048 18 Ag 3.160078 5.782141 8.375716 7.336424 5.248486 16 17 18 16 Ag 0.000000 17 Ag 2.801269 0.000000 18 Ag 5.392113 2.662448 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1360840 0.0755893 0.0542282 Leave Link 202 at Tue Jul 15 23:55:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.5370600930 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 15 23:55:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Tue Jul 15 23:55:43 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 15 23:55:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Tue Jul 15 23:56:05 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84124102968 DIIS: error= 4.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84124102968 IErMin= 1 ErrMin= 4.41D-05 ErrMax= 4.41D-05 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.69D-04 OVMax= 2.66D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84124232953 Delta-E= -0.000001299859 Rises=F Damp=F DIIS: error= 5.81D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124232953 IErMin= 2 ErrMin= 5.81D-06 ErrMax= 5.81D-06 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-01 0.107D+01 Coeff: -0.704D-01 0.107D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=3.73D-05 DE=-1.30D-06 OVMax= 1.52D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124233957 Delta-E= -0.000000010039 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124233957 IErMin= 3 ErrMin= 4.84D-06 ErrMax= 4.84D-06 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-01 0.612D+00 0.434D+00 Coeff: -0.460D-01 0.612D+00 0.434D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=2.76D-05 DE=-1.00D-08 OVMax= 9.89D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84124234855 Delta-E= -0.000000008978 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124234855 IErMin= 4 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.116D+00 0.216D+00 0.677D+00 Coeff: -0.103D-01 0.116D+00 0.216D+00 0.677D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=7.99D-06 DE=-8.98D-09 OVMax= 1.21D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84124234890 Delta-E= -0.000000000350 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124234890 IErMin= 5 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.775D-02 0.991D-01 0.456D+00 0.439D+00 Coeff: -0.170D-02 0.775D-02 0.991D-01 0.456D+00 0.439D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.42D-08 MaxDP=4.30D-06 DE=-3.50D-10 OVMax= 9.85D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.84124234911 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124234911 IErMin= 6 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 3.84D-11 BMatP= 7.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-03-0.139D-01 0.267D-01 0.155D+00 0.226D+00 0.605D+00 Coeff: 0.604D-03-0.139D-01 0.267D-01 0.155D+00 0.226D+00 0.605D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=8.22D-07 DE=-2.05D-10 OVMax= 2.48D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84124234914 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124234914 IErMin= 7 ErrMin= 6.63D-08 ErrMax= 6.63D-08 EMaxC= 1.00D-01 BMatC= 4.79D-12 BMatP= 3.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-03-0.848D-02 0.158D-02 0.253D-01 0.659D-01 0.305D+00 Coeff-Com: 0.610D+00 Coeff: 0.531D-03-0.848D-02 0.158D-02 0.253D-01 0.659D-01 0.305D+00 Coeff: 0.610D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=5.97D-07 DE=-3.14D-11 OVMax= 1.17D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84124234912 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.84124234914 IErMin= 8 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 6.89D-13 BMatP= 4.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.175D-02-0.270D-02-0.935D-02-0.267D-02 0.392D-01 Coeff-Com: 0.292D+00 0.685D+00 Coeff: 0.143D-03-0.175D-02-0.270D-02-0.935D-02-0.267D-02 0.392D-01 Coeff: 0.292D+00 0.685D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=2.38D-07 DE= 1.36D-11 OVMax= 9.19D-07 SCF Done: E(UB+HF-LYP) = -1268.84124235 A.U. after 8 cycles Convg = 0.6731D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246177271857D+02 PE=-6.292129877458D+03 EE= 2.637133847831D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Tue Jul 15 23:58:40 2008, MaxMem= 1009254400 cpu: 573.5 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 15 23:58:59 2008, MaxMem= 1009254400 cpu: 32.2 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 15 23:59:10 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:00:23 2008, MaxMem= 1009254400 cpu: 249.9 (Enter /share/apps//g03/l716.exe) Dipole =-2.15623682D+00-4.89328570D-01 1.11063091D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025366 -0.000003563 -0.000033167 2 6 0.000031835 0.000008934 0.000042032 3 6 -0.000054051 -0.000032301 -0.000027672 4 6 0.000002964 0.000008568 -0.000012601 5 6 -0.000032081 0.000004560 -0.000030806 6 7 -0.000007062 0.000006163 0.000028682 7 1 -0.000010545 0.000001290 -0.000016230 8 1 0.000018202 0.000005436 0.000021153 9 1 0.000007095 -0.000006208 -0.000006480 10 1 -0.000021771 -0.000000114 -0.000012520 11 1 -0.000002717 -0.000006984 0.000009017 12 47 0.000006751 0.000009139 0.000041007 13 47 -0.000019782 0.000001752 0.000021111 14 47 0.000036605 -0.000001984 -0.000025533 15 47 -0.000000788 -0.000031054 -0.000016118 16 47 -0.000009404 0.000009972 -0.000007650 17 47 0.000065485 0.000038752 0.000061878 18 47 -0.000036102 -0.000012358 -0.000036102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065485 RMS 0.000024750 Leave Link 716 at Wed Jul 16 00:00:34 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084522 RMS 0.000020205 Search for a local minimum. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 Trust test= 1.60D+00 RLast= 3.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00115 0.00218 0.00318 0.00627 Eigenvalues --- 0.00829 0.01137 0.01747 0.01864 0.01933 Eigenvalues --- 0.02003 0.02026 0.02086 0.02132 0.02160 Eigenvalues --- 0.02656 0.03121 0.03370 0.04237 0.05425 Eigenvalues --- 0.06801 0.07384 0.08394 0.09149 0.09707 Eigenvalues --- 0.11533 0.15816 0.15955 0.16002 0.16030 Eigenvalues --- 0.16176 0.16302 0.19006 0.22018 0.22703 Eigenvalues --- 0.23165 0.24907 0.34932 0.34982 0.35184 Eigenvalues --- 0.35502 0.35931 0.41209 0.42309 0.44670 Eigenvalues --- 0.45852 0.51611 0.585901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.42094530D-07. Quartic linear search produced a step of 1.60433. Iteration 1 RMS(Cart)= 0.00313695 RMS(Int)= 0.00002911 Iteration 2 RMS(Cart)= 0.00008034 RMS(Int)= 0.00001245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65128 -0.00001 -0.00002 0.00001 -0.00001 2.65127 R2 2.57513 -0.00003 0.00002 -0.00003 0.00000 2.57512 R3 2.05080 -0.00003 0.00000 -0.00002 -0.00002 2.05078 R4 2.66226 -0.00008 0.00001 -0.00004 -0.00003 2.66223 R5 2.05117 -0.00001 0.00000 0.00000 -0.00001 2.05117 R6 2.65746 0.00000 -0.00001 0.00001 0.00000 2.65746 R7 2.05334 -0.00001 0.00000 -0.00001 -0.00001 2.05333 R8 2.65387 -0.00002 0.00000 -0.00001 -0.00001 2.65386 R9 2.05137 -0.00002 0.00000 -0.00001 -0.00002 2.05136 R10 2.57346 -0.00006 0.00001 -0.00002 -0.00001 2.57345 R11 2.05362 -0.00001 -0.00001 0.00000 -0.00001 2.05361 R12 4.26365 -0.00002 -0.00006 -0.00014 -0.00021 4.26344 R13 5.40332 -0.00001 0.00107 -0.00010 0.00098 5.40430 R14 5.10573 0.00001 -0.00029 0.00020 -0.00009 5.10564 R15 5.58279 0.00003 -0.00031 0.00008 -0.00024 5.58256 R16 5.29887 0.00004 -0.00141 0.00041 -0.00102 5.29785 R17 5.28938 -0.00001 -0.00022 -0.00014 -0.00034 5.28904 R18 5.16477 -0.00001 0.00027 -0.00007 0.00020 5.16496 R19 5.48219 0.00002 0.00027 0.00025 0.00052 5.48271 R20 5.29363 0.00001 -0.00066 0.00009 -0.00057 5.29306 R21 5.03130 -0.00004 0.00029 -0.00027 0.00001 5.03131 A1 2.13155 0.00001 0.00001 0.00001 0.00002 2.13157 A2 2.11739 -0.00001 -0.00002 -0.00003 -0.00005 2.11734 A3 2.03424 0.00000 0.00001 0.00003 0.00004 2.03428 A4 2.07554 -0.00001 0.00000 -0.00001 -0.00001 2.07554 A5 2.08949 0.00001 0.00001 0.00000 0.00001 2.08950 A6 2.11815 0.00000 -0.00002 0.00001 0.00000 2.11815 A7 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A8 2.10345 -0.00001 -0.00001 0.00000 -0.00001 2.10344 A9 2.10485 0.00001 0.00001 0.00000 0.00001 2.10486 A10 2.07826 0.00001 0.00000 0.00001 0.00001 2.07826 A11 2.12660 0.00000 0.00003 -0.00001 0.00002 2.12662 A12 2.07833 -0.00001 -0.00003 0.00000 -0.00003 2.07830 A13 2.12907 -0.00001 0.00001 -0.00002 -0.00001 2.12906 A14 2.10427 0.00000 -0.00002 0.00000 -0.00001 2.10426 A15 2.04984 0.00001 0.00000 0.00002 0.00002 2.04986 A16 2.07706 0.00000 -0.00002 0.00001 -0.00001 2.07704 A17 2.10599 -0.00001 0.00036 -0.00001 0.00035 2.10635 A18 2.10005 0.00001 -0.00034 0.00000 -0.00034 2.09971 A19 2.11868 -0.00002 0.00148 -0.00010 0.00131 2.11999 A20 3.09188 0.00002 0.00092 0.00013 0.00100 3.09289 A21 2.07586 0.00002 -0.00097 0.00009 -0.00082 2.07504 A22 2.08737 0.00000 -0.00039 0.00003 -0.00037 2.08701 A23 2.22488 0.00000 0.00044 -0.00008 0.00036 2.22524 A24 2.59785 0.00000 -0.00027 -0.00062 -0.00089 2.59696 A25 1.77523 -0.00001 0.00138 0.00010 0.00150 1.77672 A26 2.64123 0.00001 -0.00011 0.00017 0.00005 2.64128 A27 2.56005 -0.00002 -0.00011 0.00001 -0.00009 2.55996 A28 2.46470 -0.00008 -0.00262 -0.00083 -0.00345 2.46125 A29 2.81734 0.00008 0.00260 0.00091 0.00350 2.82084 D1 0.00148 0.00000 -0.00007 0.00008 0.00001 0.00149 D2 -3.14125 0.00000 -0.00008 0.00010 0.00002 -3.14123 D3 -3.13729 0.00000 -0.00006 0.00006 0.00000 -3.13730 D4 0.00316 0.00000 -0.00007 0.00009 0.00002 0.00317 D5 -0.00208 0.00000 0.00008 -0.00007 0.00001 -0.00207 D6 3.12532 0.00000 -0.00008 -0.00004 -0.00012 3.12520 D7 3.13683 0.00000 0.00007 -0.00005 0.00001 3.13684 D8 -0.01896 0.00000 -0.00009 -0.00002 -0.00011 -0.01907 D9 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00033 D10 -3.14152 0.00000 0.00009 -0.00007 0.00002 -3.14150 D11 -3.14008 0.00000 0.00001 -0.00005 -0.00004 -3.14012 D12 0.00123 0.00000 0.00010 -0.00010 0.00000 0.00124 D13 -0.00152 0.00000 0.00006 -0.00004 0.00003 -0.00149 D14 -3.14144 0.00000 0.00014 -0.00002 0.00011 -3.14133 D15 3.14036 0.00000 -0.00003 0.00001 -0.00002 3.14034 D16 0.00043 0.00000 0.00004 0.00003 0.00007 0.00050 D17 0.00095 0.00000 -0.00006 0.00005 -0.00001 0.00094 D18 -3.14089 0.00001 0.00006 0.00014 0.00020 -3.14069 D19 3.14093 0.00000 -0.00013 0.00003 -0.00010 3.14083 D20 -0.00092 0.00000 -0.00001 0.00013 0.00012 -0.00080 D21 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00083 D22 -3.12661 0.00000 0.00014 -0.00002 0.00012 -3.12650 D23 -3.14051 0.00000 -0.00013 -0.00009 -0.00021 -3.14073 D24 0.01522 0.00000 0.00002 -0.00012 -0.00009 0.01513 D25 0.49408 0.00001 0.00299 0.00129 0.00427 0.49835 D26 -1.78257 0.00000 -0.04135 -0.00055 -0.04190 -1.82447 D27 -2.59306 0.00001 0.00054 0.00103 0.00157 -2.59149 D28 -2.66189 0.00001 0.00283 0.00132 0.00414 -2.65775 D29 1.34464 0.00000 -0.04151 -0.00052 -0.04203 1.30261 D30 0.53415 0.00001 0.00038 0.00106 0.00145 0.53559 D31 0.33741 -0.00001 0.00344 0.00097 0.00439 0.34180 D32 -0.51555 0.00001 0.00080 0.00004 0.00082 -0.51474 D33 -2.75073 -0.00001 0.00097 0.00072 0.00170 -2.74903 D34 2.67949 0.00000 -0.00167 -0.00021 -0.00188 2.67761 D35 2.71793 0.00000 -0.00118 -0.00137 -0.00255 2.71539 D36 -0.96210 -0.00003 -0.00385 -0.00026 -0.00410 -0.96619 D37 -0.41985 0.00000 -0.00260 -0.00131 -0.00391 -0.42376 D38 0.33866 0.00000 0.00029 -0.00102 -0.00074 0.33793 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010089 0.001800 NO RMS Displacement 0.003185 0.001200 NO Predicted change in Energy=-2.503890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:00:45 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965527 0.215056 -0.293431 2 6 0 0.787396 0.374291 1.089066 3 6 0 1.877309 0.804194 1.871347 4 6 0 3.107614 1.059791 1.239997 5 6 0 3.213070 0.877402 -0.148473 6 7 0 2.158936 0.461128 -0.903486 7 1 0 1.768346 0.936051 2.944373 8 1 0 0.151563 -0.110260 -0.933228 9 1 0 -0.180523 0.166839 1.534326 10 1 0 3.978509 1.392580 1.796028 11 1 0 4.152411 1.066996 -0.660976 12 47 0 2.399679 0.158756 -3.126248 13 47 0 0.190183 0.443378 -4.919504 14 47 0 2.754387 -0.314037 -5.762593 15 47 0 5.031790 -0.675700 -4.176362 16 47 0 7.482998 -1.795085 -3.719374 17 47 0 6.842823 0.491037 -2.233023 18 47 0 6.976708 2.468104 -0.454838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402991 0.000000 3 C 2.421713 1.408791 0.000000 4 C 2.766498 2.424067 1.406265 0.000000 5 C 2.347586 2.769209 2.422661 1.404362 0.000000 6 N 1.362697 2.420522 2.810108 2.419278 1.361810 7 H 3.412876 2.172556 1.086574 2.171140 3.414141 8 H 1.085224 2.174568 3.417612 3.850995 3.311215 9 H 2.157881 1.085431 2.180477 3.419918 3.853983 10 H 3.851034 3.423436 2.183326 1.085532 2.152299 11 H 3.319205 3.855621 3.414354 2.169182 1.086724 12 Ag 3.175660 4.518272 5.066105 4.514104 3.169417 13 Ag 4.696152 6.038572 7.006586 6.843305 5.664712 14 Ag 5.778555 7.161569 7.765098 7.144818 5.757452 15 Ag 5.692548 6.844129 6.979658 6.004276 4.684417 16 Ag 7.632508 8.523988 8.332837 7.203448 6.174610 17 Ag 6.195223 6.907829 6.449825 5.131971 4.203538 18 Ag 6.421571 6.713813 5.846675 4.452606 4.097459 6 7 8 9 10 6 N 0.000000 7 H 3.896682 0.000000 8 H 2.087323 4.329497 0.000000 9 H 3.391549 2.525472 2.505172 0.000000 10 H 3.386123 2.532180 4.934865 4.343786 0.000000 11 H 2.097577 4.324286 4.179335 4.940036 2.484576 12 Ag 2.256115 6.152658 3.152100 5.327144 5.314493 13 Ag 4.472662 8.035788 4.024724 6.470380 7.768576 14 Ag 4.956446 8.851341 5.489898 7.879719 7.844984 15 Ag 4.500821 7.997042 5.886787 7.777535 6.407545 16 Ag 6.431591 9.193578 8.021919 9.496319 7.270648 17 Ag 4.869020 7.263179 6.842805 7.976554 5.024970 18 Ag 5.238336 6.405377 7.311596 7.776796 3.900301 11 12 13 14 15 11 H 0.000000 12 Ag 3.158250 0.000000 13 Ag 5.850061 2.859833 0.000000 14 Ag 5.467012 2.701789 2.803501 0.000000 15 Ag 4.020975 2.954161 5.024516 2.798837 0.000000 16 Ag 5.351460 5.478086 7.722447 5.359851 2.733181 17 Ag 3.168813 4.544204 7.174752 5.460889 2.901324 18 Ag 3.159470 5.780893 8.371958 7.330796 5.245565 16 17 18 16 Ag 0.000000 17 Ag 2.800967 0.000000 18 Ag 5.393358 2.662454 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1360452 0.0755835 0.0542650 Leave Link 202 at Wed Jul 16 00:00:57 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.5752927792 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:01:08 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:01:23 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:01:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Wed Jul 16 00:01:45 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84123505194 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84123505194 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=6.09D-04 OVMax= 8.11D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84124258545 Delta-E= -0.000007533504 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124258545 IErMin= 2 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-01 0.108D+01 Coeff: -0.836D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=9.07D-05 DE=-7.53D-06 OVMax= 2.92D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124267320 Delta-E= -0.000000087748 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124267320 IErMin= 3 ErrMin= 8.99D-06 ErrMax= 8.99D-06 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.548D+00 0.499D+00 Coeff: -0.468D-01 0.548D+00 0.499D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=6.41D-05 DE=-8.77D-08 OVMax= 2.31D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124269978 Delta-E= -0.000000026584 Rises=F Damp=F DIIS: error= 4.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124269978 IErMin= 4 ErrMin= 4.04D-06 ErrMax= 4.04D-06 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 7.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-02 0.772D-01 0.302D+00 0.629D+00 Coeff: -0.833D-02 0.772D-01 0.302D+00 0.629D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.54D-07 MaxDP=1.62D-05 DE=-2.66D-08 OVMax= 2.05D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84124270379 Delta-E= -0.000000004011 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124270379 IErMin= 5 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.103D-01 0.153D+00 0.370D+00 0.469D+00 Coeff: -0.202D-02 0.103D-01 0.153D+00 0.370D+00 0.469D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=7.75D-06 DE=-4.01D-09 OVMax= 2.12D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84124270438 Delta-E= -0.000000000592 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124270438 IErMin= 6 ErrMin= 9.08D-07 ErrMax= 9.08D-07 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 1.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-03-0.112D-01 0.407D-01 0.110D+00 0.294D+00 0.567D+00 Coeff: 0.511D-03-0.112D-01 0.407D-01 0.110D+00 0.294D+00 0.567D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=2.31D-06 DE=-5.92D-10 OVMax= 5.90D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84124270449 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124270449 IErMin= 7 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-03-0.711D-02 0.243D-02 0.139D-01 0.102D+00 0.285D+00 Coeff-Com: 0.603D+00 Coeff: 0.492D-03-0.711D-02 0.243D-02 0.139D-01 0.102D+00 0.285D+00 Coeff: 0.603D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=1.29D-06 DE=-1.05D-10 OVMax= 2.28D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84124270449 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124270449 IErMin= 8 ErrMin= 8.40D-08 ErrMax= 8.40D-08 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 2.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.231D-02-0.282D-02-0.411D-02 0.193D-01 0.793D-01 Coeff-Com: 0.314D+00 0.596D+00 Coeff: 0.185D-03-0.231D-02-0.282D-02-0.411D-02 0.193D-01 0.793D-01 Coeff: 0.314D+00 0.596D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=5.63D-07 DE=-6.82D-12 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84124270451 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124270451 IErMin= 9 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 3.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04 0.384D-03-0.146D-02-0.484D-02-0.132D-01-0.184D-01 Coeff-Com: 0.975D-02 0.276D+00 0.751D+00 Coeff: -0.122D-04 0.384D-03-0.146D-02-0.484D-02-0.132D-01-0.184D-01 Coeff: 0.975D-02 0.276D+00 0.751D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.12D-09 MaxDP=3.94D-07 DE=-1.14D-11 OVMax= 1.24D-06 SCF Done: E(UB+HF-LYP) = -1268.84124270 A.U. after 9 cycles Convg = 0.7115D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246177966783D+02 PE=-6.292206455092D+03 EE= 2.637172122930D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Wed Jul 16 00:04:33 2008, MaxMem= 1009254400 cpu: 625.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 00:04:52 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 00:05:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:06:16 2008, MaxMem= 1009254400 cpu: 248.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.15795150D+00-4.89764505D-01 1.11144388D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023188 -0.000002514 -0.000038695 2 6 0.000025672 0.000008549 0.000038521 3 6 -0.000044105 -0.000029206 -0.000021185 4 6 0.000002700 0.000009381 -0.000011461 5 6 -0.000022251 0.000000251 -0.000024571 6 7 -0.000018470 -0.000010098 0.000028720 7 1 -0.000009048 0.000002443 -0.000012857 8 1 0.000014267 0.000003194 0.000014914 9 1 0.000004534 -0.000006656 -0.000006624 10 1 -0.000018929 0.000002530 -0.000008400 11 1 -0.000002366 -0.000004738 0.000006493 12 47 -0.000004883 0.000035043 0.000022175 13 47 -0.000027260 0.000004528 0.000044984 14 47 0.000048816 -0.000017205 -0.000042421 15 47 0.000021135 -0.000034174 -0.000002838 16 47 -0.000007525 -0.000000318 -0.000014163 17 47 0.000045606 0.000051194 0.000060039 18 47 -0.000031082 -0.000012203 -0.000032632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060039 RMS 0.000024637 Leave Link 716 at Wed Jul 16 00:06:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070891 RMS 0.000018247 Search for a local minimum. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 Trust test= 1.42D+00 RLast= 6.05D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00114 0.00166 0.00319 0.00631 Eigenvalues --- 0.00748 0.01074 0.01657 0.01858 0.01933 Eigenvalues --- 0.02003 0.02026 0.02080 0.02131 0.02159 Eigenvalues --- 0.02496 0.03137 0.03359 0.04171 0.05424 Eigenvalues --- 0.06591 0.07384 0.08318 0.08744 0.09575 Eigenvalues --- 0.09813 0.15738 0.15914 0.15990 0.16005 Eigenvalues --- 0.16161 0.16187 0.18852 0.22014 0.22396 Eigenvalues --- 0.22878 0.24831 0.34931 0.34982 0.35184 Eigenvalues --- 0.35492 0.35832 0.41201 0.42252 0.44527 Eigenvalues --- 0.45569 0.51574 0.554941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.10942711D-07. Quartic linear search produced a step of 0.57586. Iteration 1 RMS(Cart)= 0.00318588 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65127 0.00000 -0.00001 0.00001 0.00000 2.65127 R2 2.57512 -0.00003 0.00000 -0.00002 -0.00003 2.57510 R3 2.05078 -0.00002 -0.00001 -0.00001 -0.00002 2.05075 R4 2.66223 -0.00006 -0.00002 -0.00003 -0.00005 2.66218 R5 2.05117 -0.00001 0.00000 0.00000 -0.00001 2.05116 R6 2.65746 0.00001 0.00000 0.00001 0.00001 2.65747 R7 2.05333 -0.00001 -0.00001 -0.00001 -0.00001 2.05332 R8 2.65386 -0.00001 -0.00001 -0.00001 -0.00002 2.65384 R9 2.05136 -0.00002 -0.00001 -0.00001 -0.00002 2.05134 R10 2.57345 -0.00004 -0.00001 -0.00001 -0.00001 2.57343 R11 2.05361 0.00000 0.00000 0.00001 0.00000 2.05361 R12 4.26344 -0.00002 -0.00012 -0.00012 -0.00024 4.26320 R13 5.40430 -0.00004 0.00056 0.00015 0.00072 5.40502 R14 5.10564 0.00002 -0.00005 0.00035 0.00030 5.10594 R15 5.58256 0.00003 -0.00014 0.00030 0.00016 5.58272 R16 5.29785 0.00006 -0.00059 0.00020 -0.00039 5.29746 R17 5.28904 0.00000 -0.00020 -0.00001 -0.00021 5.28883 R18 5.16496 -0.00001 0.00011 -0.00001 0.00011 5.16507 R19 5.48271 0.00001 0.00030 0.00008 0.00038 5.48308 R20 5.29306 0.00003 -0.00033 0.00015 -0.00017 5.29289 R21 5.03131 -0.00004 0.00001 -0.00029 -0.00029 5.03102 A1 2.13157 0.00001 0.00001 0.00000 0.00001 2.13158 A2 2.11734 -0.00001 -0.00003 -0.00003 -0.00006 2.11727 A3 2.03428 0.00000 0.00002 0.00003 0.00005 2.03433 A4 2.07554 -0.00001 0.00000 -0.00001 -0.00001 2.07553 A5 2.08950 0.00000 0.00001 -0.00001 0.00000 2.08949 A6 2.11815 0.00000 0.00000 0.00002 0.00001 2.11816 A7 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A8 2.10344 0.00000 -0.00001 0.00001 0.00000 2.10344 A9 2.10486 0.00000 0.00001 -0.00001 0.00000 2.10486 A10 2.07826 0.00000 0.00000 0.00001 0.00001 2.07828 A11 2.12662 0.00000 0.00001 -0.00002 -0.00001 2.12661 A12 2.07830 0.00000 -0.00002 0.00001 0.00000 2.07829 A13 2.12906 -0.00001 0.00000 -0.00002 -0.00002 2.12905 A14 2.10426 0.00000 -0.00001 0.00002 0.00001 2.10427 A15 2.04986 0.00001 0.00001 0.00000 0.00001 2.04987 A16 2.07704 0.00001 -0.00001 0.00001 0.00000 2.07705 A17 2.10635 -0.00002 0.00020 -0.00007 0.00013 2.10648 A18 2.09971 0.00001 -0.00020 0.00005 -0.00014 2.09956 A19 2.11999 -0.00002 0.00075 -0.00042 0.00031 2.12030 A20 3.09289 0.00001 0.00058 -0.00037 0.00019 3.09308 A21 2.07504 0.00001 -0.00047 0.00048 0.00003 2.07507 A22 2.08701 0.00001 -0.00021 -0.00008 -0.00029 2.08672 A23 2.22524 -0.00001 0.00021 0.00001 0.00021 2.22545 A24 2.59696 0.00000 -0.00051 -0.00108 -0.00159 2.59536 A25 1.77672 -0.00001 0.00086 -0.00061 0.00025 1.77697 A26 2.64128 0.00001 0.00003 0.00074 0.00076 2.64204 A27 2.55996 -0.00002 -0.00005 -0.00036 -0.00041 2.55955 A28 2.46125 -0.00006 -0.00199 -0.00086 -0.00285 2.45840 A29 2.82084 0.00007 0.00202 0.00093 0.00294 2.82379 D1 0.00149 0.00000 0.00000 0.00001 0.00001 0.00150 D2 -3.14123 0.00000 0.00001 0.00002 0.00003 -3.14120 D3 -3.13730 0.00000 0.00000 0.00005 0.00005 -3.13725 D4 0.00317 0.00000 0.00001 0.00005 0.00006 0.00324 D5 -0.00207 0.00000 0.00001 0.00003 0.00003 -0.00203 D6 3.12520 0.00000 -0.00007 -0.00026 -0.00032 3.12488 D7 3.13684 0.00000 0.00001 0.00000 0.00000 3.13685 D8 -0.01907 0.00000 -0.00007 -0.00029 -0.00035 -0.01943 D9 0.00033 0.00000 -0.00001 -0.00002 -0.00003 0.00030 D10 -3.14150 0.00000 0.00001 0.00001 0.00002 -3.14148 D11 -3.14012 0.00000 -0.00002 -0.00003 -0.00005 -3.14017 D12 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D13 -0.00149 0.00000 0.00002 -0.00002 0.00000 -0.00149 D14 -3.14133 0.00000 0.00007 0.00006 0.00013 -3.14120 D15 3.14034 0.00000 -0.00001 -0.00004 -0.00005 3.14029 D16 0.00050 0.00000 0.00004 0.00004 0.00008 0.00058 D17 0.00094 0.00000 -0.00001 0.00006 0.00005 0.00099 D18 -3.14069 0.00001 0.00012 0.00019 0.00031 -3.14038 D19 3.14083 0.00000 -0.00006 -0.00002 -0.00007 3.14076 D20 -0.00080 0.00000 0.00007 0.00011 0.00018 -0.00062 D21 0.00083 0.00000 0.00000 -0.00006 -0.00007 0.00076 D22 -3.12650 0.00000 0.00007 0.00022 0.00029 -3.12621 D23 -3.14073 0.00000 -0.00012 -0.00019 -0.00031 -3.14104 D24 0.01513 0.00000 -0.00005 0.00009 0.00004 0.01517 D25 0.49835 0.00000 0.00246 0.00150 0.00395 0.50230 D26 -1.82447 0.00000 -0.02413 0.02108 -0.00305 -1.82753 D27 -2.59149 0.00000 0.00091 0.00187 0.00278 -2.58871 D28 -2.65775 0.00000 0.00238 0.00121 0.00359 -2.65417 D29 1.30261 0.00000 -0.02420 0.02079 -0.00342 1.29919 D30 0.53559 0.00001 0.00083 0.00158 0.00242 0.53802 D31 0.34180 -0.00001 0.00253 -0.00093 0.00160 0.34340 D32 -0.51474 0.00000 0.00047 -0.00100 -0.00054 -0.51528 D33 -2.74903 -0.00001 0.00098 -0.00054 0.00043 -2.74860 D34 2.67761 0.00000 -0.00108 -0.00062 -0.00170 2.67591 D35 2.71539 0.00000 -0.00147 -0.00076 -0.00224 2.71315 D36 -0.96619 -0.00002 -0.00236 0.00161 -0.00074 -0.96693 D37 -0.42376 0.00000 -0.00225 -0.00152 -0.00377 -0.42753 D38 0.33793 0.00000 -0.00042 -0.00217 -0.00260 0.33533 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011979 0.001800 NO RMS Displacement 0.003188 0.001200 NO Predicted change in Energy=-2.091900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:06:38 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966070 0.213270 -0.293052 2 6 0 0.788040 0.371814 1.089537 3 6 0 1.877413 0.803361 1.871617 4 6 0 3.107115 1.061206 1.239995 5 6 0 3.212519 0.879352 -0.148539 6 7 0 2.158874 0.461537 -0.903369 7 1 0 1.768530 0.934715 2.944706 8 1 0 0.152448 -0.113224 -0.932663 9 1 0 -0.179393 0.162558 1.534999 10 1 0 3.977613 1.395217 1.795895 11 1 0 4.151478 1.070400 -0.661208 12 47 0 2.399954 0.159699 -3.126038 13 47 0 0.192057 0.449450 -4.921044 14 47 0 2.755393 -0.311736 -5.762689 15 47 0 5.031672 -0.676740 -4.175805 16 47 0 7.479940 -1.801066 -3.714869 17 47 0 6.844015 0.488837 -2.232694 18 47 0 6.974989 2.471872 -0.461177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402990 0.000000 3 C 2.421682 1.408764 0.000000 4 C 2.766460 2.424048 1.406271 0.000000 5 C 2.347570 2.769211 2.422667 1.404353 0.000000 6 N 1.362683 2.420519 2.810091 2.419250 1.361802 7 H 3.412843 2.172526 1.086568 2.171140 3.414137 8 H 1.085211 2.174519 3.417546 3.850946 3.311208 9 H 2.157875 1.085427 2.180457 3.419902 3.853980 10 H 3.850985 3.423401 2.183316 1.085521 2.152280 11 H 3.319192 3.855626 3.414365 2.169183 1.086726 12 Ag 3.175642 4.518222 5.065955 4.513871 3.169174 13 Ag 4.698212 6.040555 7.007562 6.843260 5.664346 14 Ag 5.778775 7.161754 7.765109 7.144667 5.757286 15 Ag 5.691837 6.843369 6.979352 6.004604 4.685041 16 Ag 7.628689 8.519698 8.329477 7.201728 6.173673 17 Ag 6.195836 6.908382 6.450692 5.133380 4.205230 18 Ag 6.421577 6.715154 5.849029 4.454707 4.097565 6 7 8 9 10 6 N 0.000000 7 H 3.896658 0.000000 8 H 2.087332 4.329421 0.000000 9 H 3.391537 2.525451 2.505101 0.000000 10 H 3.386088 2.532168 4.934807 4.343756 0.000000 11 H 2.097576 4.324288 4.179342 4.940036 2.484570 12 Ag 2.255988 6.152501 3.152247 5.327129 5.314220 13 Ag 4.473280 8.036838 4.028071 6.473081 7.768023 14 Ag 4.956489 8.851343 5.490344 7.879986 7.844725 15 Ag 4.500831 7.996659 5.885775 7.776433 6.408217 16 Ag 6.429437 9.189921 8.017583 9.491171 7.269873 17 Ag 4.870153 7.263940 6.843217 7.976856 5.026660 18 Ag 5.237551 6.408596 7.311094 7.778357 3.903565 11 12 13 14 15 11 H 0.000000 12 Ag 3.157942 0.000000 13 Ag 5.848829 2.860212 0.000000 14 Ag 5.466669 2.701947 2.803294 0.000000 15 Ag 4.022391 2.954248 5.024496 2.798728 0.000000 16 Ag 5.352459 5.477005 7.722236 5.360319 2.733238 17 Ag 3.171361 4.544895 7.174769 5.460642 2.901523 18 Ag 3.158536 5.777419 8.365929 7.325264 5.242966 16 17 18 16 Ag 0.000000 17 Ag 2.800875 0.000000 18 Ag 5.394394 2.662302 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1359731 0.0755965 0.0543106 Leave Link 202 at Wed Jul 16 00:06:49 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.6145788256 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:07:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18511. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:07:16 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:07:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Leave Link 401 at Wed Jul 16 00:07:38 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84123593490 DIIS: error= 1.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84123593490 IErMin= 1 ErrMin= 1.21D-04 ErrMax= 1.21D-04 EMaxC= 1.00D-01 BMatC= 9.15D-06 BMatP= 9.15D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=5.63D-04 OVMax= 8.30D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84124292649 Delta-E= -0.000006991596 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124292649 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 9.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-01 0.109D+01 Coeff: -0.886D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=1.10D-04 DE=-6.99D-06 OVMax= 2.14D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124301435 Delta-E= -0.000000087859 Rises=F Damp=F DIIS: error= 5.89D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124301435 IErMin= 3 ErrMin= 5.89D-06 ErrMax= 5.89D-06 EMaxC= 1.00D-01 BMatC= 6.20D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.522D+00 0.525D+00 Coeff: -0.469D-01 0.522D+00 0.525D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=8.50D-05 DE=-8.79D-08 OVMax= 2.19D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124303716 Delta-E= -0.000000022802 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124303716 IErMin= 4 ErrMin= 4.29D-06 ErrMax= 4.29D-06 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 6.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-02 0.893D-01 0.334D+00 0.587D+00 Coeff: -0.984D-02 0.893D-01 0.334D+00 0.587D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=2.66D-05 DE=-2.28D-08 OVMax= 2.37D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84124304220 Delta-E= -0.000000005046 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124304220 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 1.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.940D-02 0.164D+00 0.319D+00 0.510D+00 Coeff: -0.197D-02 0.940D-02 0.164D+00 0.319D+00 0.510D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=7.16D-06 DE=-5.05D-09 OVMax= 1.06D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84124304263 Delta-E= -0.000000000424 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124304263 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-03-0.110D-01 0.466D-01 0.924D-01 0.336D+00 0.535D+00 Coeff: 0.527D-03-0.110D-01 0.466D-01 0.924D-01 0.336D+00 0.535D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.24D-08 MaxDP=3.43D-06 DE=-4.24D-10 OVMax= 5.91D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84124304272 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124304272 IErMin= 7 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-03-0.667D-02-0.582D-03 0.183D-02 0.880D-01 0.264D+00 Coeff-Com: 0.653D+00 Coeff: 0.508D-03-0.667D-02-0.582D-03 0.183D-02 0.880D-01 0.264D+00 Coeff: 0.653D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=1.29D-06 DE=-9.69D-11 OVMax= 5.82D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84124304274 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.99D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124304274 IErMin= 8 ErrMin= 6.99D-08 ErrMax= 6.99D-08 EMaxC= 1.00D-01 BMatC= 2.87D-12 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.211D-02-0.371D-02-0.721D-02 0.106D-01 0.752D-01 Coeff-Com: 0.310D+00 0.617D+00 Coeff: 0.188D-03-0.211D-02-0.371D-02-0.721D-02 0.106D-01 0.752D-01 Coeff: 0.310D+00 0.617D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=7.82D-07 DE=-2.05D-11 OVMax= 3.32D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84124304274 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84124304274 IErMin= 9 ErrMin= 5.62D-08 ErrMax= 5.62D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 2.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-04 0.125D-02-0.146D-02-0.614D-02-0.262D-01-0.541D-01 Coeff-Com: -0.583D-01 0.362D+00 0.783D+00 Coeff: -0.756D-04 0.125D-02-0.146D-02-0.614D-02-0.262D-01-0.541D-01 Coeff: -0.583D-01 0.362D+00 0.783D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=7.18D-07 DE= 2.73D-12 OVMax= 2.75D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84124304276 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84124304276 IErMin=10 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-04 0.111D-02 0.260D-03-0.198D-02-0.160D-01-0.445D-01 Coeff-Com: -0.986D-01 0.657D-01 0.386D+00 0.708D+00 Coeff: -0.803D-04 0.111D-02 0.260D-03-0.198D-02-0.160D-01-0.445D-01 Coeff: -0.986D-01 0.657D-01 0.386D+00 0.708D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=3.80D-07 DE=-1.77D-11 OVMax= 1.15D-06 SCF Done: E(UB+HF-LYP) = -1268.84124304 A.U. after 10 cycles Convg = 0.6265D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246179273439D+02 PE=-6.292285764293D+03 EE= 2.637212015081D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Wed Jul 16 00:10:39 2008, MaxMem= 1009254400 cpu: 677.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4474 LenP2D= 18511. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 00:10:58 2008, MaxMem= 1009254400 cpu: 32.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 00:11:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:12:22 2008, MaxMem= 1009254400 cpu: 250.0 (Enter /share/apps//g03/l716.exe) Dipole =-2.15955434D+00-4.90719745D-01 1.11379003D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013775 0.000003752 -0.000033977 2 6 0.000017112 0.000005386 0.000027446 3 6 -0.000028359 -0.000022511 -0.000012505 4 6 0.000001111 0.000006320 -0.000005522 5 6 -0.000009511 -0.000003991 -0.000020203 6 7 -0.000016952 -0.000022875 0.000028486 7 1 -0.000008425 0.000003902 -0.000008873 8 1 0.000011079 -0.000000222 0.000006384 9 1 0.000002106 -0.000006691 -0.000005392 10 1 -0.000015701 0.000005608 -0.000003623 11 1 -0.000001986 0.000000861 0.000001054 12 47 -0.000010647 0.000041591 -0.000013633 13 47 -0.000024653 0.000003518 0.000057576 14 47 0.000052264 -0.000019204 -0.000038457 15 47 0.000028266 -0.000035664 0.000012039 16 47 -0.000005950 -0.000003465 -0.000016440 17 47 0.000026677 0.000046010 0.000046317 18 47 -0.000030207 -0.000002326 -0.000020677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057576 RMS 0.000022031 Leave Link 716 at Wed Jul 16 00:12:33 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067673 RMS 0.000017083 Search for a local minimum. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 Trust test= 1.62D+00 RLast= 1.08D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00112 0.00113 0.00335 0.00635 Eigenvalues --- 0.00710 0.01020 0.01590 0.01843 0.01933 Eigenvalues --- 0.01995 0.02025 0.02062 0.02115 0.02158 Eigenvalues --- 0.02381 0.03134 0.03359 0.04104 0.05454 Eigenvalues --- 0.05782 0.07293 0.07418 0.08433 0.09482 Eigenvalues --- 0.09886 0.15845 0.15971 0.15994 0.16039 Eigenvalues --- 0.16155 0.16268 0.19353 0.22018 0.22433 Eigenvalues --- 0.22881 0.25298 0.34930 0.34982 0.35183 Eigenvalues --- 0.35516 0.35803 0.41211 0.42243 0.44379 Eigenvalues --- 0.45615 0.51437 0.548641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.55179259D-07. Quartic linear search produced a step of 1.68717. Iteration 1 RMS(Cart)= 0.00715646 RMS(Int)= 0.00002691 Iteration 2 RMS(Cart)= 0.00004122 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65127 0.00000 0.00000 0.00000 0.00000 2.65127 R2 2.57510 -0.00003 -0.00004 -0.00002 -0.00006 2.57504 R3 2.05075 -0.00001 -0.00004 -0.00001 -0.00005 2.05071 R4 2.66218 -0.00004 -0.00009 -0.00002 -0.00011 2.66207 R5 2.05116 0.00000 -0.00001 0.00000 -0.00002 2.05114 R6 2.65747 0.00000 0.00002 0.00001 0.00002 2.65749 R7 2.05332 -0.00001 -0.00002 0.00000 -0.00002 2.05329 R8 2.65384 0.00000 -0.00003 0.00000 -0.00003 2.65381 R9 2.05134 -0.00001 -0.00003 -0.00001 -0.00004 2.05129 R10 2.57343 -0.00003 -0.00002 0.00000 -0.00002 2.57341 R11 2.05361 0.00000 0.00001 0.00001 0.00002 2.05364 R12 4.26320 -0.00001 -0.00041 0.00001 -0.00039 4.26281 R13 5.40502 -0.00005 0.00121 -0.00017 0.00104 5.40606 R14 5.10594 0.00001 0.00051 0.00019 0.00070 5.10664 R15 5.58272 0.00000 0.00028 -0.00025 0.00003 5.58275 R16 5.29746 0.00007 -0.00066 0.00045 -0.00021 5.29725 R17 5.28883 0.00001 -0.00035 0.00012 -0.00023 5.28860 R18 5.16507 -0.00002 0.00018 -0.00015 0.00003 5.16510 R19 5.48308 -0.00001 0.00063 -0.00013 0.00050 5.48359 R20 5.29289 0.00004 -0.00029 0.00035 0.00006 5.29295 R21 5.03102 -0.00003 -0.00048 -0.00013 -0.00062 5.03040 A1 2.13158 0.00000 0.00002 0.00001 0.00003 2.13161 A2 2.11727 0.00000 -0.00011 -0.00001 -0.00012 2.11716 A3 2.03433 0.00000 0.00008 0.00000 0.00009 2.03441 A4 2.07553 0.00000 -0.00002 0.00000 -0.00002 2.07551 A5 2.08949 0.00000 0.00000 0.00000 -0.00001 2.08949 A6 2.11816 0.00000 0.00002 0.00000 0.00003 2.11819 A7 2.07489 0.00000 0.00000 0.00000 0.00000 2.07489 A8 2.10344 0.00000 0.00000 0.00000 0.00000 2.10343 A9 2.10486 0.00000 0.00000 0.00000 0.00000 2.10487 A10 2.07828 0.00000 0.00002 0.00001 0.00003 2.07831 A11 2.12661 0.00000 -0.00002 -0.00003 -0.00004 2.12657 A12 2.07829 0.00000 -0.00001 0.00002 0.00001 2.07831 A13 2.12905 -0.00001 -0.00003 -0.00002 -0.00005 2.12900 A14 2.10427 0.00001 0.00002 0.00003 0.00005 2.10432 A15 2.04987 0.00001 0.00001 -0.00002 0.00000 2.04987 A16 2.07705 0.00001 0.00001 0.00001 0.00001 2.07706 A17 2.10648 -0.00001 0.00023 0.00003 0.00026 2.10674 A18 2.09956 0.00000 -0.00024 -0.00004 -0.00028 2.09928 A19 2.12030 -0.00002 0.00053 -0.00021 0.00031 2.12061 A20 3.09308 0.00000 0.00032 -0.00063 -0.00030 3.09277 A21 2.07507 0.00000 0.00005 0.00003 0.00008 2.07515 A22 2.08672 0.00002 -0.00049 0.00014 -0.00034 2.08637 A23 2.22545 -0.00002 0.00036 -0.00021 0.00015 2.22560 A24 2.59536 -0.00001 -0.00269 -0.00097 -0.00365 2.59171 A25 1.77697 -0.00002 0.00043 -0.00051 -0.00007 1.77691 A26 2.64204 0.00001 0.00128 0.00086 0.00213 2.64416 A27 2.55955 -0.00002 -0.00069 -0.00090 -0.00157 2.55798 A28 2.45840 -0.00006 -0.00481 -0.00109 -0.00590 2.45250 A29 2.82379 0.00007 0.00497 0.00113 0.00609 2.82988 D1 0.00150 0.00000 0.00002 0.00001 0.00004 0.00154 D2 -3.14120 0.00000 0.00006 0.00004 0.00010 -3.14110 D3 -3.13725 0.00000 0.00008 0.00002 0.00009 -3.13716 D4 0.00324 0.00000 0.00011 0.00004 0.00015 0.00339 D5 -0.00203 0.00000 0.00006 -0.00004 0.00002 -0.00201 D6 3.12488 0.00000 -0.00055 -0.00024 -0.00079 3.12409 D7 3.13685 0.00000 0.00001 -0.00004 -0.00003 3.13681 D8 -0.01943 0.00000 -0.00060 -0.00024 -0.00084 -0.02027 D9 0.00030 0.00000 -0.00005 0.00001 -0.00005 0.00026 D10 -3.14148 0.00000 0.00003 -0.00001 0.00002 -3.14145 D11 -3.14017 0.00000 -0.00009 -0.00002 -0.00011 -3.14028 D12 0.00124 0.00000 0.00000 -0.00004 -0.00004 0.00120 D13 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D14 -3.14120 0.00000 0.00022 -0.00002 0.00020 -3.14101 D15 3.14029 0.00000 -0.00009 0.00002 -0.00007 3.14022 D16 0.00058 0.00000 0.00013 0.00000 0.00013 0.00070 D17 0.00099 0.00000 0.00009 -0.00003 0.00006 0.00105 D18 -3.14038 0.00000 0.00051 0.00006 0.00058 -3.13980 D19 3.14076 0.00000 -0.00012 -0.00001 -0.00013 3.14063 D20 -0.00062 0.00000 0.00030 0.00008 0.00039 -0.00023 D21 0.00076 0.00000 -0.00011 0.00005 -0.00007 0.00070 D22 -3.12621 0.00000 0.00049 0.00024 0.00073 -3.12548 D23 -3.14104 0.00000 -0.00053 -0.00004 -0.00057 3.14157 D24 0.01517 0.00000 0.00007 0.00015 0.00022 0.01540 D25 0.50230 -0.00001 0.00667 0.00100 0.00767 0.50997 D26 -1.82753 0.00000 -0.00515 0.01692 0.01177 -1.81576 D27 -2.58871 0.00001 0.00470 0.00183 0.00652 -2.58219 D28 -2.65417 0.00000 0.00605 0.00080 0.00686 -2.64731 D29 1.29919 0.00000 -0.00576 0.01672 0.01096 1.31015 D30 0.53802 0.00001 0.00408 0.00162 0.00571 0.54372 D31 0.34340 -0.00002 0.00269 -0.00163 0.00105 0.34445 D32 -0.51528 -0.00001 -0.00091 -0.00195 -0.00285 -0.51813 D33 -2.74860 -0.00001 0.00073 -0.00081 -0.00010 -2.74870 D34 2.67591 0.00000 -0.00287 -0.00113 -0.00400 2.67191 D35 2.71315 0.00000 -0.00377 -0.00050 -0.00429 2.70886 D36 -0.96693 0.00000 -0.00125 -0.00014 -0.00139 -0.96832 D37 -0.42753 0.00001 -0.00636 -0.00081 -0.00717 -0.43470 D38 0.33533 0.00000 -0.00438 -0.00055 -0.00493 0.33040 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.029498 0.001800 NO RMS Displacement 0.007160 0.001200 NO Predicted change in Energy=-3.931584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:12:44 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967372 0.210058 -0.292579 2 6 0 0.789379 0.366624 1.090240 3 6 0 1.877627 0.800912 1.872269 4 6 0 3.106244 1.063338 1.240395 5 6 0 3.211708 0.883184 -0.148341 6 7 0 2.159084 0.462768 -0.903131 7 1 0 1.768773 0.930810 2.945526 8 1 0 0.154481 -0.118356 -0.932095 9 1 0 -0.177168 0.153716 1.535872 10 1 0 3.975894 1.399439 1.796320 11 1 0 4.149985 1.077238 -0.661155 12 47 0 2.401157 0.162702 -3.125721 13 47 0 0.196319 0.463204 -4.923594 14 47 0 2.757351 -0.307971 -5.762785 15 47 0 5.031317 -0.680000 -4.174426 16 47 0 7.473064 -1.814409 -3.703613 17 47 0 6.845882 0.485250 -2.232796 18 47 0 6.970255 2.482016 -0.476786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402990 0.000000 3 C 2.421619 1.408708 0.000000 4 C 2.766382 2.424009 1.406283 0.000000 5 C 2.347541 2.769223 2.422686 1.404338 0.000000 6 N 1.362650 2.420509 2.810055 2.419194 1.361791 7 H 3.412777 2.172465 1.086555 2.171144 3.414139 8 H 1.085186 2.174429 3.417418 3.850847 3.311192 9 H 2.157865 1.085418 2.180415 3.419871 3.853983 10 H 3.850887 3.423322 2.183283 1.085498 2.152256 11 H 3.319168 3.855648 3.414411 2.169211 1.086737 12 Ag 3.175638 4.518157 5.065699 4.513454 3.168735 13 Ag 4.701586 6.043777 7.008895 6.842703 5.663214 14 Ag 5.778887 7.161839 7.765152 7.144700 5.757366 15 Ag 5.690043 6.841503 6.978637 6.005449 4.686563 16 Ag 7.619557 8.509381 8.321014 7.196788 6.170584 17 Ag 6.196536 6.909260 6.452500 5.136354 4.208387 18 Ag 6.421085 6.718161 5.854830 4.460038 4.097660 6 7 8 9 10 6 N 0.000000 7 H 3.896610 0.000000 8 H 2.087338 4.329276 0.000000 9 H 3.391508 2.525408 2.504971 0.000000 10 H 3.386028 2.532128 4.934688 4.343683 0.000000 11 H 2.097573 4.324322 4.179343 4.940048 2.484613 12 Ag 2.255781 6.152231 3.152545 5.327128 5.313737 13 Ag 4.473988 8.038303 4.033860 6.477652 7.766528 14 Ag 4.956631 8.851358 5.490578 7.880035 7.844753 15 Ag 4.500779 7.995788 5.883170 7.773732 6.409975 16 Ag 6.423909 9.180752 8.007469 9.479017 7.266930 17 Ag 4.871815 7.265713 6.843319 7.977218 5.030541 18 Ag 5.235122 6.416688 7.309174 7.781866 3.912184 11 12 13 14 15 11 H 0.000000 12 Ag 3.157351 0.000000 13 Ag 5.846101 2.860762 0.000000 14 Ag 5.466705 2.702316 2.803184 0.000000 15 Ag 4.025879 2.954263 5.024478 2.798609 0.000000 16 Ag 5.353599 5.474228 7.721845 5.361669 2.733254 17 Ag 3.176219 4.544990 7.173393 5.459497 2.901789 18 Ag 3.156156 5.768253 8.350803 7.312617 5.237400 16 17 18 16 Ag 0.000000 17 Ag 2.800909 0.000000 18 Ag 5.396711 2.661975 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1358010 0.0756385 0.0544248 Leave Link 202 at Wed Jul 16 00:12:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1761.7591899570 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:13:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4475 LenP2D= 18507. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:13:22 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:13:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10218.3026781216 Leave Link 401 at Wed Jul 16 00:13:53 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84121379657 DIIS: error= 2.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84121379657 IErMin= 1 ErrMin= 2.23D-04 ErrMax= 2.23D-04 EMaxC= 1.00D-01 BMatC= 3.80D-05 BMatP= 3.80D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.52D-05 MaxDP=1.21D-03 OVMax= 1.60D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84124313199 Delta-E= -0.000029335416 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124313199 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 3.13D-05 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 3.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-01 0.109D+01 Coeff: -0.854D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=2.55D-04 DE=-2.93D-05 OVMax= 4.29D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124347286 Delta-E= -0.000000340868 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124347286 IErMin= 3 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 3.34D-07 BMatP= 5.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-01 0.561D+00 0.488D+00 Coeff: -0.487D-01 0.561D+00 0.488D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=1.86D-04 DE=-3.41D-07 OVMax= 4.29D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124359747 Delta-E= -0.000000124615 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124359747 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 3.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.996D-01 0.311D+00 0.599D+00 Coeff: -0.106D-01 0.996D-01 0.311D+00 0.599D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.86D-07 MaxDP=4.32D-05 DE=-1.25D-07 OVMax= 3.95D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84124361772 Delta-E= -0.000000020252 Rises=F Damp=F DIIS: error= 5.13D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124361772 IErMin= 5 ErrMin= 5.13D-06 ErrMax= 5.13D-06 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.113D-01 0.165D+00 0.364D+00 0.463D+00 Coeff: -0.226D-02 0.113D-01 0.165D+00 0.364D+00 0.463D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=2.06D-05 DE=-2.03D-08 OVMax= 2.98D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84124362098 Delta-E= -0.000000003254 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124362098 IErMin= 6 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-03-0.124D-01 0.456D-01 0.998D-01 0.270D+00 0.596D+00 Coeff: 0.590D-03-0.124D-01 0.456D-01 0.998D-01 0.270D+00 0.596D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.63D-07 MaxDP=6.17D-06 DE=-3.25D-09 OVMax= 1.80D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84124362141 Delta-E= -0.000000000431 Rises=F Damp=F DIIS: error= 3.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124362141 IErMin= 7 ErrMin= 3.31D-07 ErrMax= 3.31D-07 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-03-0.676D-02-0.218D-02-0.349D-02 0.532D-01 0.256D+00 Coeff-Com: 0.703D+00 Coeff: 0.519D-03-0.676D-02-0.218D-02-0.349D-02 0.532D-01 0.256D+00 Coeff: 0.703D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.13D-08 MaxDP=3.16D-06 DE=-4.31D-10 OVMax= 1.57D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84124362150 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124362150 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 8.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.127D-02-0.429D-02-0.110D-01-0.839D-02 0.359D-01 Coeff-Com: 0.273D+00 0.716D+00 Coeff: 0.134D-03-0.127D-02-0.429D-02-0.110D-01-0.839D-02 0.359D-01 Coeff: 0.273D+00 0.716D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.35D-08 MaxDP=2.06D-06 DE=-9.00D-11 OVMax= 1.03D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84124362152 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124362152 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 6.76D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.185D-02-0.141D-02-0.723D-02-0.269D-01-0.754D-01 Coeff-Com: -0.103D+00 0.472D+00 0.741D+00 Coeff: -0.114D-03 0.185D-02-0.141D-02-0.723D-02-0.269D-01-0.754D-01 Coeff: -0.103D+00 0.472D+00 0.741D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=1.87D-06 DE=-1.68D-11 OVMax= 6.93D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84124362153 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84124362153 IErMin=10 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 6.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-04 0.119D-02 0.290D-03-0.185D-02-0.125D-01-0.449D-01 Coeff-Com: -0.106D+00 0.122D+00 0.354D+00 0.687D+00 Coeff: -0.839D-04 0.119D-02 0.290D-03-0.185D-02-0.125D-01-0.449D-01 Coeff: -0.106D+00 0.122D+00 0.354D+00 0.687D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=7.31D-07 DE=-1.55D-11 OVMax= 2.39D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84124362151 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.84124362153 IErMin=11 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 8.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-04 0.249D-03 0.405D-03 0.313D-03-0.159D-02-0.801D-02 Coeff-Com: -0.311D-01-0.226D-01 0.396D-01 0.359D+00 0.664D+00 Coeff: -0.208D-04 0.249D-03 0.405D-03 0.313D-03-0.159D-02-0.801D-02 Coeff: -0.311D-01-0.226D-01 0.396D-01 0.359D+00 0.664D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.66D-09 MaxDP=2.26D-07 DE= 1.86D-11 OVMax= 7.11D-07 SCF Done: E(UB+HF-LYP) = -1268.84124362 A.U. after 11 cycles Convg = 0.4657D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246182003846D+02 PE=-6.292576936189D+03 EE= 2.637358302225D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Wed Jul 16 00:17:07 2008, MaxMem= 1009254400 cpu: 729.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4475 LenP2D= 18507. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 00:17:27 2008, MaxMem= 1009254400 cpu: 33.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 00:17:38 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:18:51 2008, MaxMem= 1009254400 cpu: 250.7 (Enter /share/apps//g03/l716.exe) Dipole =-2.16236317D+00-4.93599015D-01 1.11945156D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005716 0.000013966 -0.000025270 2 6 -0.000000641 -0.000003029 0.000005279 3 6 0.000003828 -0.000007939 0.000002972 4 6 -0.000002790 0.000005104 0.000004792 5 6 0.000014268 -0.000020735 -0.000008873 6 7 -0.000004302 -0.000035608 0.000025436 7 1 -0.000006579 0.000005674 -0.000000648 8 1 0.000004046 -0.000007892 -0.000009836 9 1 -0.000003193 -0.000005493 -0.000003015 10 1 -0.000008795 0.000010996 0.000005348 11 1 -0.000003930 0.000014443 -0.000007401 12 47 -0.000025021 0.000044451 -0.000077410 13 47 -0.000011576 -0.000000842 0.000073073 14 47 0.000051665 -0.000017205 -0.000021805 15 47 0.000033724 -0.000036040 0.000034135 16 47 0.000001470 -0.000004416 -0.000014531 17 47 -0.000007278 0.000026544 0.000017502 18 47 -0.000029179 0.000018022 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077410 RMS 0.000022805 Leave Link 716 at Wed Jul 16 00:19:02 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069272 RMS 0.000020572 Search for a local minimum. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 Trust test= 1.47D+00 RLast= 2.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00075 0.00114 0.00344 0.00638 Eigenvalues --- 0.00694 0.00983 0.01584 0.01841 0.01932 Eigenvalues --- 0.01989 0.02023 0.02053 0.02113 0.02157 Eigenvalues --- 0.02426 0.03122 0.03361 0.03856 0.05173 Eigenvalues --- 0.05690 0.07106 0.07413 0.08445 0.09531 Eigenvalues --- 0.10087 0.15822 0.15976 0.16002 0.16081 Eigenvalues --- 0.16154 0.16586 0.20290 0.22021 0.22725 Eigenvalues --- 0.22984 0.26547 0.34931 0.34983 0.35183 Eigenvalues --- 0.35529 0.35870 0.41217 0.42297 0.44384 Eigenvalues --- 0.45991 0.51358 0.559501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00258711D-06. Quartic linear search produced a step of 1.07987. Iteration 1 RMS(Cart)= 0.01195507 RMS(Int)= 0.00070764 Iteration 2 RMS(Cart)= 0.00035796 RMS(Int)= 0.00003860 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65127 0.00001 0.00000 0.00001 0.00001 2.65128 R2 2.57504 -0.00002 -0.00007 0.00001 -0.00006 2.57498 R3 2.05071 0.00000 -0.00005 0.00003 -0.00002 2.05069 R4 2.66207 0.00001 -0.00011 0.00004 -0.00007 2.66200 R5 2.05114 0.00000 -0.00002 0.00001 -0.00001 2.05113 R6 2.65749 0.00000 0.00003 0.00001 0.00004 2.65753 R7 2.05329 0.00000 -0.00002 0.00001 -0.00001 2.05328 R8 2.65381 0.00001 -0.00003 0.00000 -0.00003 2.65379 R9 2.05129 0.00000 -0.00005 0.00001 -0.00003 2.05126 R10 2.57341 0.00000 -0.00002 0.00006 0.00003 2.57344 R11 2.05364 0.00000 0.00002 0.00004 0.00007 2.05370 R12 4.26281 0.00000 -0.00042 0.00012 -0.00030 4.26250 R13 5.40606 -0.00007 0.00112 0.00071 0.00186 5.40791 R14 5.10664 -0.00001 0.00075 0.00049 0.00124 5.10788 R15 5.58275 -0.00004 0.00003 0.00003 0.00003 5.58278 R16 5.29725 0.00007 -0.00023 -0.00039 -0.00066 5.29659 R17 5.28860 0.00003 -0.00024 0.00057 0.00038 5.28898 R18 5.16510 -0.00002 0.00003 0.00029 0.00032 5.16542 R19 5.48359 -0.00004 0.00054 -0.00088 -0.00034 5.48324 R20 5.29295 0.00005 0.00007 0.00028 0.00035 5.29330 R21 5.03040 0.00000 -0.00067 -0.00012 -0.00078 5.02962 A1 2.13161 -0.00001 0.00003 0.00000 0.00003 2.13164 A2 2.11716 0.00001 -0.00013 0.00000 -0.00013 2.11703 A3 2.03441 0.00000 0.00009 0.00000 0.00010 2.03451 A4 2.07551 0.00000 -0.00002 0.00001 -0.00001 2.07549 A5 2.08949 0.00000 -0.00001 -0.00001 -0.00002 2.08946 A6 2.11819 0.00000 0.00003 0.00001 0.00004 2.11823 A7 2.07489 0.00000 0.00000 -0.00001 -0.00001 2.07487 A8 2.10343 0.00000 0.00000 0.00002 0.00002 2.10346 A9 2.10487 0.00000 0.00001 -0.00002 -0.00001 2.10486 A10 2.07831 0.00000 0.00003 0.00001 0.00004 2.07835 A11 2.12657 0.00000 -0.00005 -0.00007 -0.00011 2.12646 A12 2.07831 0.00001 0.00001 0.00006 0.00007 2.07838 A13 2.12900 -0.00001 -0.00005 0.00000 -0.00006 2.12894 A14 2.10432 0.00001 0.00006 0.00007 0.00013 2.10445 A15 2.04987 0.00000 -0.00001 -0.00006 -0.00007 2.04980 A16 2.07706 0.00001 0.00002 0.00000 0.00001 2.07707 A17 2.10674 0.00000 0.00028 -0.00026 0.00002 2.10676 A18 2.09928 -0.00001 -0.00031 0.00024 -0.00006 2.09922 A19 2.12061 -0.00001 0.00034 -0.00155 -0.00142 2.11919 A20 3.09277 -0.00001 -0.00033 -0.00191 -0.00236 3.09042 A21 2.07515 -0.00002 0.00009 0.00158 0.00188 2.07703 A22 2.08637 0.00004 -0.00037 -0.00012 -0.00050 2.08587 A23 2.22560 -0.00003 0.00016 0.00005 0.00021 2.22581 A24 2.59171 -0.00001 -0.00395 -0.00247 -0.00640 2.58531 A25 1.77691 -0.00004 -0.00007 -0.00294 -0.00297 1.77394 A26 2.64416 0.00002 0.00229 0.00268 0.00492 2.64909 A27 2.55798 -0.00004 -0.00170 -0.00194 -0.00359 2.55439 A28 2.45250 -0.00006 -0.00637 -0.00096 -0.00733 2.44517 A29 2.82988 0.00006 0.00658 0.00088 0.00746 2.83733 D1 0.00154 0.00000 0.00004 -0.00009 -0.00005 0.00149 D2 -3.14110 0.00000 0.00010 -0.00001 0.00009 -3.14101 D3 -3.13716 0.00000 0.00010 -0.00005 0.00005 -3.13711 D4 0.00339 0.00000 0.00017 0.00002 0.00019 0.00358 D5 -0.00201 0.00000 0.00002 0.00007 0.00009 -0.00192 D6 3.12409 0.00000 -0.00085 -0.00108 -0.00193 3.12217 D7 3.13681 0.00000 -0.00004 0.00004 0.00000 3.13682 D8 -0.02027 0.00000 -0.00091 -0.00111 -0.00202 -0.02228 D9 0.00026 0.00000 -0.00005 0.00002 -0.00003 0.00023 D10 -3.14145 0.00000 0.00003 0.00019 0.00022 -3.14124 D11 -3.14028 0.00000 -0.00012 -0.00005 -0.00016 -3.14044 D12 0.00120 0.00000 -0.00004 0.00012 0.00008 0.00128 D13 -0.00149 0.00000 0.00000 0.00005 0.00005 -0.00144 D14 -3.14101 -0.00001 0.00021 0.00006 0.00027 -3.14073 D15 3.14022 0.00000 -0.00008 -0.00012 -0.00019 3.14002 D16 0.00070 0.00000 0.00014 -0.00010 0.00003 0.00073 D17 0.00105 0.00000 0.00006 -0.00006 0.00000 0.00105 D18 -3.13980 -0.00001 0.00063 -0.00010 0.00052 -3.13928 D19 3.14063 0.00001 -0.00014 -0.00008 -0.00022 3.14040 D20 -0.00023 0.00000 0.00042 -0.00012 0.00030 0.00008 D21 0.00070 0.00000 -0.00007 0.00000 -0.00007 0.00063 D22 -3.12548 0.00000 0.00079 0.00115 0.00194 -3.12354 D23 3.14157 0.00001 -0.00062 0.00004 -0.00058 3.14099 D24 0.01540 0.00000 0.00024 0.00119 0.00143 0.01683 D25 0.50997 -0.00002 0.00828 0.00288 0.01115 0.52112 D26 -1.81576 0.00000 0.01271 0.09209 0.10479 -1.71097 D27 -2.58219 0.00001 0.00704 0.00505 0.01211 -2.57008 D28 -2.64731 -0.00002 0.00740 0.00172 0.00911 -2.63820 D29 1.31015 0.00000 0.01183 0.09092 0.10274 1.41289 D30 0.54372 0.00001 0.00616 0.00388 0.01007 0.55379 D31 0.34445 -0.00005 0.00113 -0.00760 -0.00653 0.33792 D32 -0.51813 -0.00002 -0.00308 -0.00489 -0.00803 -0.52616 D33 -2.74870 -0.00002 -0.00011 -0.00544 -0.00555 -2.75425 D34 2.67191 0.00001 -0.00432 -0.00272 -0.00706 2.66485 D35 2.70886 -0.00001 -0.00463 0.00204 -0.00264 2.70622 D36 -0.96832 0.00002 -0.00150 0.00721 0.00576 -0.96256 D37 -0.43470 0.00003 -0.00775 -0.00157 -0.00933 -0.44403 D38 0.33040 -0.00001 -0.00532 -0.00477 -0.01009 0.32031 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.055459 0.001800 NO RMS Displacement 0.011996 0.001200 NO Predicted change in Energy=-3.139713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:19:13 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969988 0.206713 -0.292913 2 6 0 0.790675 0.358839 1.090236 3 6 0 1.876637 0.795793 1.873888 4 6 0 3.104398 1.065221 1.243254 5 6 0 3.211300 0.889243 -0.145892 6 7 0 2.160810 0.466279 -0.902261 7 1 0 1.766815 0.922190 2.947458 8 1 0 0.158746 -0.123516 -0.933572 9 1 0 -0.175106 0.140404 1.534842 10 1 0 3.972322 1.403394 1.800584 11 1 0 4.149079 1.088239 -0.657795 12 47 0 2.406251 0.169646 -3.124779 13 47 0 0.204112 0.487621 -4.924516 14 47 0 2.757628 -0.308938 -5.761739 15 47 0 5.031251 -0.688134 -4.174234 16 47 0 7.464244 -1.834434 -3.686227 17 47 0 6.846956 0.481523 -2.236597 18 47 0 6.962621 2.500440 -0.506134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402995 0.000000 3 C 2.421581 1.408670 0.000000 4 C 2.766325 2.423985 1.406303 0.000000 5 C 2.347539 2.769253 2.422720 1.404324 0.000000 6 N 1.362621 2.420507 2.810043 2.419159 1.361808 7 H 3.412748 2.172438 1.086549 2.171151 3.414153 8 H 1.085176 2.174350 3.417325 3.850783 3.311224 9 H 2.157852 1.085413 2.180398 3.419862 3.854007 10 H 3.850817 3.423239 2.183220 1.085481 2.152273 11 H 3.319163 3.855711 3.414519 2.169304 1.086772 12 Ag 3.175483 4.517989 5.065494 4.513223 3.168547 13 Ag 4.702895 6.044657 7.007897 6.840079 5.660364 14 Ag 5.776644 7.159916 7.765268 7.146923 5.760138 15 Ag 5.688520 6.840561 6.980933 6.011340 4.693387 16 Ag 7.606328 8.494796 8.309894 7.191387 6.167651 17 Ag 6.196142 6.910962 6.457470 5.143618 4.213701 18 Ag 6.420147 6.725159 5.868352 4.472817 4.098553 6 7 8 9 10 6 N 0.000000 7 H 3.896591 0.000000 8 H 2.087366 4.329178 0.000000 9 H 3.391484 2.525417 2.504830 0.000000 10 H 3.386021 2.532023 4.934615 4.343607 0.000000 11 H 2.097573 4.324420 4.179373 4.940103 2.484793 12 Ag 2.255619 6.152013 3.152557 5.326943 5.313559 13 Ag 4.472992 8.037343 4.037720 6.479789 7.763055 14 Ag 4.956983 8.851413 5.486326 7.876733 7.848331 15 Ag 4.503100 7.998012 5.878945 7.770854 6.418277 16 Ag 6.416398 9.168721 7.992162 9.461459 7.265132 17 Ag 4.872438 7.271619 6.840767 7.978061 5.041051 18 Ag 5.229925 6.435415 7.304831 7.789897 3.932727 11 12 13 14 15 11 H 0.000000 12 Ag 3.157098 0.000000 13 Ag 5.841953 2.861744 0.000000 14 Ag 5.471607 2.702974 2.802836 0.000000 15 Ag 4.037211 2.954279 5.024599 2.798808 0.000000 16 Ag 5.357587 5.469447 7.722359 5.365364 2.733424 17 Ag 3.184220 4.539382 7.166054 5.456562 2.901607 18 Ag 3.151719 5.748948 8.321718 7.293556 5.229929 16 17 18 16 Ag 0.000000 17 Ag 2.801095 0.000000 18 Ag 5.399607 2.661560 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1354636 0.0757502 0.0546239 Leave Link 202 at Wed Jul 16 00:19:24 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1762.0234088079 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:19:35 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4475 LenP2D= 18509. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:19:51 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:20:02 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10217.8406411446 Leave Link 401 at Wed Jul 16 00:20:22 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84117059718 DIIS: error= 3.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84117059718 IErMin= 1 ErrMin= 3.24D-04 ErrMax= 3.24D-04 EMaxC= 1.00D-01 BMatC= 9.69D-05 BMatP= 9.69D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.98D-05 MaxDP=1.76D-03 OVMax= 2.25D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84124307859 Delta-E= -0.000072481417 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124307859 IErMin= 2 ErrMin= 4.50D-05 ErrMax= 4.50D-05 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 9.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-01 0.108D+01 Coeff: -0.776D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=4.20D-04 DE=-7.25D-05 OVMax= 7.07D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124366222 Delta-E= -0.000000583625 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124366222 IErMin= 2 ErrMin= 4.50D-05 ErrMax= 6.05D-05 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.641D+00 0.411D+00 Coeff: -0.520D-01 0.641D+00 0.411D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=2.72D-04 DE=-5.84D-07 OVMax= 5.42D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124423794 Delta-E= -0.000000575718 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124423794 IErMin= 4 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-01 0.132D+00 0.240D+00 0.641D+00 Coeff: -0.127D-01 0.132D+00 0.240D+00 0.641D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=7.51D-05 DE=-5.76D-07 OVMax= 1.29D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84124427502 Delta-E= -0.000000037080 Rises=F Damp=F DIIS: error= 8.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124427502 IErMin= 5 ErrMin= 8.09D-06 ErrMax= 8.09D-06 EMaxC= 1.00D-01 BMatC= 3.93D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.940D-02 0.116D+00 0.404D+00 0.472D+00 Coeff: -0.209D-02 0.940D-02 0.116D+00 0.404D+00 0.472D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.16D-07 MaxDP=4.92D-05 DE=-3.71D-08 OVMax= 6.18D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84124428780 Delta-E= -0.000000012782 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124428780 IErMin= 6 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 3.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-03-0.141D-01 0.320D-01 0.117D+00 0.228D+00 0.637D+00 Coeff: 0.671D-03-0.141D-01 0.320D-01 0.117D+00 0.228D+00 0.637D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=8.47D-06 DE=-1.28D-08 OVMax= 3.87D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84124428881 Delta-E= -0.000000001009 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124428881 IErMin= 7 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 2.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-03-0.718D-02-0.252D-02-0.527D-02 0.313D-01 0.270D+00 Coeff-Com: 0.713D+00 Coeff: 0.535D-03-0.718D-02-0.252D-02-0.527D-02 0.313D-01 0.270D+00 Coeff: 0.713D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=6.14D-06 DE=-1.01D-09 OVMax= 2.57D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84124428904 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124428904 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 1.70D-07 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.102D-02-0.367D-02-0.133D-01-0.157D-01 0.244D-01 Coeff-Com: 0.267D+00 0.743D+00 Coeff: 0.120D-03-0.102D-02-0.367D-02-0.133D-01-0.157D-01 0.244D-01 Coeff: 0.267D+00 0.743D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=3.68D-06 DE=-2.29D-10 OVMax= 2.08D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84124428909 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124428909 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.201D-02-0.904D-03-0.765D-02-0.224D-01-0.773D-01 Coeff-Com: -0.105D+00 0.479D+00 0.732D+00 Coeff: -0.118D-03 0.201D-02-0.904D-03-0.765D-02-0.224D-01-0.773D-01 Coeff: -0.105D+00 0.479D+00 0.732D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.51D-08 MaxDP=3.10D-06 DE=-5.55D-11 OVMax= 1.18D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84124428911 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84124428911 IErMin=10 ErrMin= 6.09D-08 ErrMax= 6.09D-08 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-04 0.127D-02 0.361D-03-0.165D-02-0.941D-02-0.459D-01 Coeff-Com: -0.112D+00 0.143D+00 0.365D+00 0.659D+00 Coeff: -0.858D-04 0.127D-02 0.361D-03-0.165D-02-0.941D-02-0.459D-01 Coeff: -0.112D+00 0.143D+00 0.365D+00 0.659D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=1.15D-06 DE=-1.96D-11 OVMax= 4.06D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84124428913 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84124428913 IErMin=11 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 5.40D-13 BMatP= 2.61D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.193D-03 0.367D-03 0.822D-03-0.131D-03-0.576D-02 Coeff-Com: -0.294D-01-0.275D-01 0.158D-01 0.339D+00 0.707D+00 Coeff: -0.171D-04 0.193D-03 0.367D-03 0.822D-03-0.131D-03-0.576D-02 Coeff: -0.294D-01-0.275D-01 0.158D-01 0.339D+00 0.707D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.18D-09 MaxDP=4.05D-07 DE=-1.46D-11 OVMax= 1.49D-06 SCF Done: E(UB+HF-LYP) = -1268.84124429 A.U. after 11 cycles Convg = 0.9181D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246182821362D+02 PE=-6.293109108890D+03 EE= 2.637626173657D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Wed Jul 16 00:23:36 2008, MaxMem= 1009254400 cpu: 729.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4475 LenP2D= 18509. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 00:23:56 2008, MaxMem= 1009254400 cpu: 33.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 00:24:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:25:20 2008, MaxMem= 1009254400 cpu: 250.5 (Enter /share/apps//g03/l716.exe) Dipole =-2.16611600D+00-4.99806846D-01 1.13123285D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025591 0.000034787 -0.000021260 2 6 -0.000007787 -0.000009563 -0.000008163 3 6 0.000029382 -0.000009106 0.000013826 4 6 -0.000007960 0.000007408 0.000019708 5 6 0.000030724 -0.000038372 -0.000017861 6 7 0.000044472 -0.000039666 0.000044954 7 1 -0.000009485 0.000012277 0.000002291 8 1 0.000005986 -0.000012231 -0.000021898 9 1 -0.000005368 -0.000002328 0.000000034 10 1 -0.000009529 0.000016527 0.000012210 11 1 -0.000005552 0.000025919 -0.000020958 12 47 -0.000051602 0.000021110 -0.000164413 13 47 -0.000001407 -0.000006167 0.000092015 14 47 0.000079394 -0.000002551 0.000013781 15 47 0.000015541 -0.000043682 0.000055577 16 47 0.000002449 0.000002088 -0.000012284 17 47 -0.000043954 0.000004644 -0.000005676 18 47 -0.000039711 0.000038909 0.000018116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164413 RMS 0.000036270 Leave Link 716 at Wed Jul 16 00:25:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121271 RMS 0.000036075 Search for a local minimum. Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 Trust test= 2.13D+00 RLast= 1.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00046 0.00115 0.00346 0.00631 Eigenvalues --- 0.00697 0.00966 0.01579 0.01844 0.01933 Eigenvalues --- 0.01987 0.02024 0.02053 0.02116 0.02159 Eigenvalues --- 0.02449 0.03102 0.03335 0.03682 0.04986 Eigenvalues --- 0.05925 0.07030 0.07421 0.08462 0.09528 Eigenvalues --- 0.10124 0.15807 0.15988 0.16006 0.16084 Eigenvalues --- 0.16151 0.16933 0.21111 0.22021 0.22775 Eigenvalues --- 0.23362 0.30713 0.34931 0.34984 0.35183 Eigenvalues --- 0.35614 0.35996 0.41274 0.42330 0.44418 Eigenvalues --- 0.46588 0.51360 0.569871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.99845727D-07. Quartic linear search produced a step of 0.21525. Iteration 1 RMS(Cart)= 0.01284541 RMS(Int)= 0.00009607 Iteration 2 RMS(Cart)= 0.00013516 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65128 0.00002 0.00000 -0.00001 -0.00001 2.65127 R2 2.57498 -0.00001 -0.00001 -0.00009 -0.00010 2.57488 R3 2.05069 0.00001 0.00000 -0.00007 -0.00007 2.05061 R4 2.66200 0.00003 -0.00002 -0.00015 -0.00016 2.66184 R5 2.05113 0.00000 0.00000 -0.00002 -0.00002 2.05111 R6 2.65753 0.00000 0.00001 0.00002 0.00003 2.65756 R7 2.05328 0.00001 0.00000 -0.00003 -0.00004 2.05324 R8 2.65379 0.00003 -0.00001 -0.00001 -0.00002 2.65377 R9 2.05126 0.00001 -0.00001 -0.00006 -0.00007 2.05119 R10 2.57344 0.00001 0.00001 -0.00005 -0.00004 2.57341 R11 2.05370 0.00001 0.00001 0.00002 0.00004 2.05374 R12 4.26250 0.00001 -0.00007 -0.00031 -0.00038 4.26212 R13 5.40791 -0.00008 0.00040 0.00063 0.00104 5.40895 R14 5.10788 -0.00004 0.00027 0.00041 0.00068 5.10856 R15 5.58278 -0.00012 0.00001 -0.00128 -0.00128 5.58150 R16 5.29659 0.00007 -0.00014 0.00035 0.00019 5.29679 R17 5.28898 0.00004 0.00008 -0.00029 -0.00020 5.28878 R18 5.16542 -0.00003 0.00007 -0.00017 -0.00011 5.16532 R19 5.48324 -0.00009 -0.00007 0.00010 0.00003 5.48327 R20 5.29330 0.00007 0.00008 0.00037 0.00045 5.29376 R21 5.02962 0.00003 -0.00017 -0.00064 -0.00081 5.02881 A1 2.13164 -0.00002 0.00001 0.00004 0.00005 2.13169 A2 2.11703 0.00003 -0.00003 -0.00011 -0.00014 2.11689 A3 2.03451 -0.00001 0.00002 0.00007 0.00009 2.03460 A4 2.07549 0.00001 0.00000 -0.00003 -0.00004 2.07546 A5 2.08946 0.00000 0.00000 0.00002 0.00001 2.08948 A6 2.11823 -0.00001 0.00001 0.00002 0.00003 2.11825 A7 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A8 2.10346 0.00000 0.00000 -0.00003 -0.00002 2.10343 A9 2.10486 0.00000 0.00000 0.00003 0.00002 2.10488 A10 2.07835 -0.00001 0.00001 0.00004 0.00005 2.07840 A11 2.12646 -0.00001 -0.00002 -0.00008 -0.00011 2.12635 A12 2.07838 0.00002 0.00002 0.00004 0.00006 2.07843 A13 2.12894 -0.00001 -0.00001 -0.00008 -0.00010 2.12884 A14 2.10445 0.00002 0.00003 0.00011 0.00014 2.10459 A15 2.04980 -0.00001 -0.00002 -0.00003 -0.00004 2.04976 A16 2.07707 0.00002 0.00000 0.00003 0.00003 2.07711 A17 2.10676 0.00001 0.00000 0.00047 0.00047 2.10723 A18 2.09922 -0.00003 -0.00001 -0.00052 -0.00053 2.09869 A19 2.11919 -0.00002 -0.00031 0.00099 0.00063 2.11982 A20 3.09042 -0.00002 -0.00051 -0.00062 -0.00115 3.08927 A21 2.07703 -0.00004 0.00041 -0.00096 -0.00049 2.07654 A22 2.08587 0.00006 -0.00011 0.00002 -0.00010 2.08577 A23 2.22581 -0.00005 0.00004 -0.00024 -0.00020 2.22560 A24 2.58531 -0.00003 -0.00138 -0.00412 -0.00549 2.57982 A25 1.77394 -0.00009 -0.00064 0.00014 -0.00046 1.77349 A26 2.64909 0.00005 0.00106 0.00307 0.00411 2.65320 A27 2.55439 -0.00007 -0.00077 -0.00350 -0.00425 2.55013 A28 2.44517 -0.00009 -0.00158 -0.00885 -0.01043 2.43474 A29 2.83733 0.00008 0.00160 0.00911 0.01071 2.84805 D1 0.00149 0.00000 -0.00001 0.00008 0.00007 0.00156 D2 -3.14101 0.00000 0.00002 0.00013 0.00014 -3.14086 D3 -3.13711 0.00000 0.00001 0.00006 0.00007 -3.13704 D4 0.00358 0.00000 0.00004 0.00011 0.00015 0.00372 D5 -0.00192 -0.00001 0.00002 -0.00010 -0.00008 -0.00200 D6 3.12217 0.00000 -0.00041 -0.00109 -0.00151 3.12066 D7 3.13682 0.00000 0.00000 -0.00008 -0.00008 3.13673 D8 -0.02228 0.00000 -0.00043 -0.00107 -0.00151 -0.02379 D9 0.00023 0.00000 -0.00001 0.00005 0.00004 0.00027 D10 -3.14124 -0.00001 0.00005 -0.00002 0.00003 -3.14121 D11 -3.14044 0.00001 -0.00004 0.00000 -0.00004 -3.14048 D12 0.00128 0.00000 0.00002 -0.00007 -0.00005 0.00123 D13 -0.00144 -0.00001 0.00001 -0.00014 -0.00013 -0.00157 D14 -3.14073 -0.00001 0.00006 0.00008 0.00014 -3.14059 D15 3.14002 0.00000 -0.00004 -0.00007 -0.00011 3.13991 D16 0.00073 0.00000 0.00001 0.00015 0.00015 0.00089 D17 0.00105 0.00000 0.00000 0.00011 0.00011 0.00116 D18 -3.13928 -0.00001 0.00011 0.00059 0.00070 -3.13858 D19 3.14040 0.00001 -0.00005 -0.00010 -0.00015 3.14026 D20 0.00008 -0.00001 0.00007 0.00038 0.00044 0.00052 D21 0.00063 0.00000 -0.00002 0.00001 -0.00001 0.00062 D22 -3.12354 0.00000 0.00042 0.00098 0.00140 -3.12214 D23 3.14099 0.00002 -0.00012 -0.00045 -0.00058 3.14041 D24 0.01683 0.00001 0.00031 0.00052 0.00083 0.01765 D25 0.52112 -0.00004 0.00240 0.00962 0.01201 0.53313 D26 -1.71097 -0.00001 0.02255 -0.00433 0.01822 -1.69275 D27 -2.57008 0.00001 0.00261 0.00860 0.01122 -2.55886 D28 -2.63820 -0.00003 0.00196 0.00862 0.01058 -2.62763 D29 1.41289 -0.00001 0.02211 -0.00532 0.01679 1.42968 D30 0.55379 0.00002 0.00217 0.00761 0.00978 0.56357 D31 0.33792 -0.00009 -0.00140 -0.00056 -0.00200 0.33592 D32 -0.52616 -0.00002 -0.00173 -0.00557 -0.00731 -0.53348 D33 -2.75425 -0.00004 -0.00120 -0.00159 -0.00280 -2.75705 D34 2.66485 0.00004 -0.00152 -0.00659 -0.00812 2.65673 D35 2.70622 -0.00002 -0.00057 -0.00388 -0.00447 2.70175 D36 -0.96256 0.00006 0.00124 -0.00635 -0.00510 -0.96766 D37 -0.44403 0.00006 -0.00201 -0.00895 -0.01096 -0.45498 D38 0.32031 -0.00003 -0.00217 -0.00368 -0.00585 0.31446 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.058040 0.001800 NO RMS Displacement 0.012858 0.001200 NO Predicted change in Energy=-5.292958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:25:42 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972109 0.202366 -0.292390 2 6 0 0.792944 0.350676 1.091187 3 6 0 1.877401 0.790659 1.875076 4 6 0 3.103573 1.066897 1.244263 5 6 0 3.210480 0.894334 -0.145302 6 7 0 2.161371 0.468395 -0.901881 7 1 0 1.767679 0.914201 2.948969 8 1 0 0.161869 -0.129961 -0.933166 9 1 0 -0.171569 0.126963 1.535889 10 1 0 3.970298 1.407526 1.801893 11 1 0 4.147210 1.097949 -0.657348 12 47 0 2.408545 0.175271 -3.124469 13 47 0 0.212310 0.511968 -4.928886 14 47 0 2.761651 -0.302775 -5.761667 15 47 0 5.029968 -0.695687 -4.170100 16 47 0 7.452331 -1.856655 -3.664517 17 47 0 6.848726 0.476931 -2.237101 18 47 0 6.951832 2.521465 -0.536848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402991 0.000000 3 C 2.421477 1.408585 0.000000 4 C 2.766199 2.423925 1.406319 0.000000 5 C 2.347501 2.769286 2.422762 1.404314 0.000000 6 N 1.362569 2.420490 2.809979 2.419067 1.361788 7 H 3.412631 2.172331 1.086530 2.171164 3.414174 8 H 1.085137 2.174230 3.417135 3.850622 3.311183 9 H 2.157844 1.085400 2.180325 3.419807 3.854026 10 H 3.850658 3.423099 2.183140 1.085445 2.152268 11 H 3.319116 3.855761 3.414620 2.169393 1.086791 12 Ag 3.175650 4.518041 5.065202 4.512636 3.167900 13 Ag 4.708529 6.050160 7.010285 6.839234 5.658437 14 Ag 5.776730 7.159917 7.765136 7.146745 5.760041 15 Ag 5.684132 6.835817 6.977969 6.011075 4.694433 16 Ag 7.589735 8.475640 8.293082 7.180179 6.160042 17 Ag 6.196121 6.911291 6.459296 5.147244 4.217427 18 Ag 6.418338 6.730135 5.879023 4.482992 4.098607 6 7 8 9 10 6 N 0.000000 7 H 3.896509 0.000000 8 H 2.087346 4.328957 0.000000 9 H 3.391447 2.525316 2.504681 0.000000 10 H 3.385938 2.531933 4.934424 4.343462 0.000000 11 H 2.097545 4.324518 4.179328 4.940138 2.484954 12 Ag 2.255419 6.151697 3.153178 5.327126 5.312868 13 Ag 4.474093 8.039998 4.047271 6.487597 7.760663 14 Ag 4.957071 8.851225 5.486634 7.876724 7.848146 15 Ag 4.501688 7.994712 5.873344 7.764731 6.419587 16 Ag 6.405644 9.150470 7.974495 9.439429 7.256794 17 Ag 4.873827 7.273484 6.839782 7.977624 5.046269 18 Ag 5.224640 6.450555 7.300049 7.795686 3.949698 11 12 13 14 15 11 H 0.000000 12 Ag 3.156102 0.000000 13 Ag 5.837196 2.862296 0.000000 14 Ag 5.471369 2.703335 2.802939 0.000000 15 Ag 4.041760 2.953603 5.024343 2.798701 0.000000 16 Ag 5.356918 5.464444 7.721846 5.367966 2.733368 17 Ag 3.190529 4.538020 7.161631 5.452953 2.901620 18 Ag 3.147510 5.730782 8.291516 7.268609 5.219593 16 17 18 16 Ag 0.000000 17 Ag 2.801335 0.000000 18 Ag 5.403771 2.661130 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1351520 0.0758454 0.0548562 Leave Link 202 at Wed Jul 16 00:25:53 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1762.4318059171 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:26:04 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4475 LenP2D= 18506. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:26:20 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:26:31 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10217.2521733538 Leave Link 401 at Wed Jul 16 00:26:51 2008, MaxMem= 1009254400 cpu: 38.2 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84117006051 DIIS: error= 3.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84117006051 IErMin= 1 ErrMin= 3.02D-04 ErrMax= 3.02D-04 EMaxC= 1.00D-01 BMatC= 9.37D-05 BMatP= 9.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.70D-05 MaxDP=2.12D-03 OVMax= 2.47D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84124398142 Delta-E= -0.000073920907 Rises=F Damp=F DIIS: error= 4.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124398142 IErMin= 2 ErrMin= 4.53D-05 ErrMax= 4.53D-05 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 9.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-01 0.108D+01 Coeff: -0.798D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=4.81D-04 DE=-7.39D-05 OVMax= 7.95D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124473356 Delta-E= -0.000000752138 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124473356 IErMin= 3 ErrMin= 4.23D-05 ErrMax= 4.23D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-01 0.602D+00 0.447D+00 Coeff: -0.497D-01 0.602D+00 0.447D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.24D-06 MaxDP=3.27D-04 DE=-7.52D-07 OVMax= 6.98D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124517781 Delta-E= -0.000000444253 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124517781 IErMin= 4 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.103D+00 0.268D+00 0.639D+00 Coeff: -0.106D-01 0.103D+00 0.268D+00 0.639D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=6.64D-05 DE=-4.44D-07 OVMax= 1.00D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84124521821 Delta-E= -0.000000040396 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124521821 IErMin= 5 ErrMin= 9.09D-06 ErrMax= 9.09D-06 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 1.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.638D-02 0.142D+00 0.407D+00 0.446D+00 Coeff: -0.193D-02 0.638D-02 0.142D+00 0.407D+00 0.446D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.60D-07 MaxDP=4.36D-05 DE=-4.04D-08 OVMax= 6.13D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84124522988 Delta-E= -0.000000011677 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124522988 IErMin= 6 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-03-0.145D-01 0.399D-01 0.112D+00 0.235D+00 0.627D+00 Coeff: 0.692D-03-0.145D-01 0.399D-01 0.112D+00 0.235D+00 0.627D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=9.48D-06 DE=-1.17D-08 OVMax= 3.74D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84124523110 Delta-E= -0.000000001219 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124523110 IErMin= 7 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 2.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-03-0.678D-02-0.317D-02-0.922D-02 0.328D-01 0.254D+00 Coeff-Com: 0.732D+00 Coeff: 0.517D-03-0.678D-02-0.317D-02-0.922D-02 0.328D-01 0.254D+00 Coeff: 0.732D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=6.22D-06 DE=-1.22D-09 OVMax= 3.30D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84124523134 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124523134 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-04-0.437D-03-0.461D-02-0.162D-01-0.202D-01 0.616D-02 Coeff-Com: 0.251D+00 0.784D+00 Coeff: 0.875D-04-0.437D-03-0.461D-02-0.162D-01-0.202D-01 0.616D-02 Coeff: 0.251D+00 0.784D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.27D-08 MaxDP=4.07D-06 DE=-2.36D-10 OVMax= 2.25D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84124523139 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124523139 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 3.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.231D-02-0.133D-02-0.893D-02-0.269D-01-0.877D-01 Coeff-Com: -0.118D+00 0.527D+00 0.714D+00 Coeff: -0.136D-03 0.231D-02-0.133D-02-0.893D-02-0.269D-01-0.877D-01 Coeff: -0.118D+00 0.527D+00 0.714D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.21D-08 MaxDP=3.71D-06 DE=-5.23D-11 OVMax= 1.28D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84124523143 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84124523143 IErMin=10 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 2.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.801D-04 0.119D-02 0.261D-03-0.187D-02-0.102D-01-0.432D-01 Coeff-Com: -0.978D-01 0.146D+00 0.327D+00 0.679D+00 Coeff: -0.801D-04 0.119D-02 0.261D-03-0.187D-02-0.102D-01-0.432D-01 Coeff: -0.978D-01 0.146D+00 0.327D+00 0.679D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=1.03D-06 DE=-4.32D-11 OVMax= 3.71D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84124523143 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.84124523143 IErMin=11 ErrMin= 3.84D-08 ErrMax= 3.84D-08 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 2.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-04 0.146D-03 0.409D-03 0.798D-03-0.511D-04-0.414D-02 Coeff-Com: -0.246D-01-0.303D-01 0.239D-01 0.377D+00 0.657D+00 Coeff: -0.142D-04 0.146D-03 0.409D-03 0.798D-03-0.511D-04-0.414D-02 Coeff: -0.246D-01-0.303D-01 0.239D-01 0.377D+00 0.657D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.88D-09 MaxDP=3.74D-07 DE= 7.73D-12 OVMax= 1.18D-06 SCF Done: E(UB+HF-LYP) = -1268.84124523 A.U. after 11 cycles Convg = 0.7883D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246187557569D+02 PE=-6.293929617665D+03 EE= 2.638037810760D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Wed Jul 16 00:30:06 2008, MaxMem= 1009254400 cpu: 729.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4475 LenP2D= 18506. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 00:30:25 2008, MaxMem= 1009254400 cpu: 33.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 00:30:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:31:49 2008, MaxMem= 1009254400 cpu: 248.4 (Enter /share/apps//g03/l716.exe) Dipole =-2.16973328D+00-5.05544224D-01 1.14124951D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050190 0.000039853 -0.000016073 2 6 -0.000035925 -0.000022871 -0.000038699 3 6 0.000071560 0.000021314 0.000035698 4 6 -0.000009390 0.000001389 0.000030723 5 6 0.000058731 -0.000057145 0.000010380 6 7 0.000067481 -0.000051064 0.000030894 7 1 -0.000004095 0.000013980 0.000015662 8 1 -0.000009368 -0.000022671 -0.000043867 9 1 -0.000013559 -0.000002377 0.000002131 10 1 0.000003198 0.000025200 0.000024679 11 1 -0.000007023 0.000047065 -0.000029257 12 47 -0.000085473 0.000028517 -0.000219774 13 47 0.000022007 -0.000013827 0.000105769 14 47 0.000070722 -0.000003318 0.000025105 15 47 0.000027145 -0.000043463 0.000069451 16 47 0.000019278 0.000001597 -0.000000797 17 47 -0.000083673 -0.000014854 -0.000030005 18 47 -0.000041426 0.000052674 0.000027981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219774 RMS 0.000049665 Leave Link 716 at Wed Jul 16 00:32:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157619 RMS 0.000047957 Search for a local minimum. Step number 45 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 Trust test= 1.78D+00 RLast= 4.16D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00002 0.00018 0.00118 0.00342 0.00600 Eigenvalues --- 0.00642 0.00959 0.01579 0.01848 0.01929 Eigenvalues --- 0.01978 0.02022 0.02046 0.02120 0.02155 Eigenvalues --- 0.02496 0.03064 0.03223 0.03431 0.04935 Eigenvalues --- 0.06145 0.06985 0.07428 0.08460 0.09496 Eigenvalues --- 0.10124 0.15777 0.15990 0.16007 0.16091 Eigenvalues --- 0.16158 0.17273 0.21293 0.22020 0.22966 Eigenvalues --- 0.23452 0.29557 0.34933 0.34983 0.35184 Eigenvalues --- 0.35529 0.36248 0.41219 0.42473 0.44504 Eigenvalues --- 0.47091 0.51368 0.651321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.23580862D-06. Quartic linear search produced a step of 1.64214. Iteration 1 RMS(Cart)= 0.03251586 RMS(Int)= 0.00071217 Iteration 2 RMS(Cart)= 0.00072921 RMS(Int)= 0.00004478 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00004478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65127 0.00003 -0.00001 0.00001 0.00000 2.65126 R2 2.57488 0.00001 -0.00016 -0.00009 -0.00025 2.57463 R3 2.05061 0.00004 -0.00012 -0.00005 -0.00018 2.05044 R4 2.66184 0.00010 -0.00026 -0.00010 -0.00037 2.66147 R5 2.05111 0.00001 -0.00004 -0.00002 -0.00006 2.05105 R6 2.65756 -0.00001 0.00005 0.00001 0.00006 2.65762 R7 2.05324 0.00002 -0.00006 -0.00003 -0.00008 2.05316 R8 2.65377 0.00005 -0.00003 0.00000 -0.00003 2.65374 R9 2.05119 0.00003 -0.00011 -0.00005 -0.00016 2.05103 R10 2.57341 0.00006 -0.00006 -0.00003 -0.00009 2.57331 R11 2.05374 0.00002 0.00006 -0.00001 0.00005 2.05379 R12 4.26212 0.00003 -0.00062 -0.00039 -0.00101 4.26111 R13 5.40895 -0.00011 0.00171 -0.00081 0.00089 5.40985 R14 5.10856 -0.00004 0.00112 0.00014 0.00129 5.10985 R15 5.58150 -0.00016 -0.00210 -0.00043 -0.00253 5.57897 R16 5.29679 0.00006 0.00032 0.00099 0.00133 5.29811 R17 5.28878 0.00006 -0.00033 -0.00068 -0.00104 5.28774 R18 5.16532 -0.00001 -0.00017 -0.00010 -0.00030 5.16501 R19 5.48327 -0.00013 0.00004 -0.00025 -0.00024 5.48303 R20 5.29376 0.00008 0.00074 0.00047 0.00127 5.29503 R21 5.02881 0.00005 -0.00134 -0.00075 -0.00209 5.02672 A1 2.13169 -0.00003 0.00008 0.00001 0.00008 2.13177 A2 2.11689 0.00004 -0.00023 -0.00008 -0.00031 2.11658 A3 2.03460 -0.00001 0.00015 0.00008 0.00023 2.03483 A4 2.07546 0.00001 -0.00006 -0.00003 -0.00009 2.07537 A5 2.08948 -0.00001 0.00002 0.00001 0.00003 2.08950 A6 2.11825 -0.00001 0.00004 0.00002 0.00006 2.11831 A7 2.07487 0.00000 0.00000 0.00002 0.00002 2.07489 A8 2.10343 0.00000 -0.00004 -0.00002 -0.00006 2.10337 A9 2.10488 -0.00001 0.00004 0.00001 0.00005 2.10493 A10 2.07840 -0.00002 0.00009 0.00002 0.00010 2.07850 A11 2.12635 -0.00001 -0.00018 -0.00006 -0.00024 2.12611 A12 2.07843 0.00002 0.00009 0.00005 0.00014 2.07857 A13 2.12884 0.00000 -0.00016 -0.00008 -0.00024 2.12861 A14 2.10459 0.00002 0.00022 0.00007 0.00029 2.10488 A15 2.04976 -0.00002 -0.00007 0.00001 -0.00006 2.04970 A16 2.07711 0.00003 0.00006 0.00006 0.00012 2.07722 A17 2.10723 0.00000 0.00078 0.00065 0.00143 2.10866 A18 2.09869 -0.00002 -0.00087 -0.00072 -0.00160 2.09709 A19 2.11982 -0.00001 0.00103 0.00375 0.00485 2.12468 A20 3.08927 -0.00003 -0.00188 -0.00074 -0.00268 3.08659 A21 2.07654 -0.00006 -0.00081 -0.00387 -0.00475 2.07179 A22 2.08577 0.00007 -0.00016 0.00019 0.00002 2.08579 A23 2.22560 -0.00007 -0.00034 -0.00035 -0.00070 2.22491 A24 2.57982 -0.00005 -0.00901 -0.00291 -0.01187 2.56795 A25 1.77349 -0.00012 -0.00075 0.00219 0.00168 1.77517 A26 2.65320 0.00007 0.00675 0.00257 0.00935 2.66255 A27 2.55013 -0.00008 -0.00699 -0.00452 -0.01154 2.53860 A28 2.43474 -0.00009 -0.01712 -0.01037 -0.02751 2.40723 A29 2.84805 0.00008 0.01759 0.01055 0.02812 2.87617 D1 0.00156 0.00000 0.00011 0.00020 0.00031 0.00186 D2 -3.14086 0.00000 0.00024 0.00020 0.00044 -3.14042 D3 -3.13704 0.00000 0.00011 0.00010 0.00021 -3.13684 D4 0.00372 0.00000 0.00024 0.00010 0.00034 0.00406 D5 -0.00200 -0.00001 -0.00013 -0.00020 -0.00033 -0.00233 D6 3.12066 0.00000 -0.00247 -0.00076 -0.00324 3.11743 D7 3.13673 0.00000 -0.00014 -0.00010 -0.00024 3.13650 D8 -0.02379 0.00000 -0.00248 -0.00066 -0.00314 -0.02693 D9 0.00027 0.00000 0.00007 -0.00002 0.00004 0.00031 D10 -3.14121 -0.00001 0.00005 -0.00005 -0.00001 -3.14122 D11 -3.14048 0.00001 -0.00006 -0.00003 -0.00009 -3.14057 D12 0.00123 0.00000 -0.00009 -0.00006 -0.00014 0.00108 D13 -0.00157 -0.00001 -0.00021 -0.00014 -0.00035 -0.00192 D14 -3.14059 -0.00001 0.00023 -0.00009 0.00014 -3.14046 D15 3.13991 0.00000 -0.00019 -0.00011 -0.00030 3.13961 D16 0.00089 0.00000 0.00025 -0.00007 0.00019 0.00107 D17 0.00116 0.00000 0.00019 0.00015 0.00034 0.00150 D18 -3.13858 -0.00002 0.00115 0.00018 0.00133 -3.13725 D19 3.14026 0.00001 -0.00024 0.00010 -0.00014 3.14012 D20 0.00052 -0.00001 0.00073 0.00013 0.00086 0.00138 D21 0.00062 0.00000 -0.00002 0.00002 0.00000 0.00062 D22 -3.12214 0.00000 0.00229 0.00057 0.00286 -3.11929 D23 3.14041 0.00003 -0.00095 -0.00001 -0.00096 3.13945 D24 0.01765 0.00002 0.00136 0.00054 0.00189 0.01955 D25 0.53313 -0.00006 0.01973 0.00908 0.02885 0.56198 D26 -1.69275 -0.00002 0.02993 -0.07893 -0.04899 -1.74174 D27 -2.55886 0.00002 0.01842 0.00753 0.02589 -2.53297 D28 -2.62763 -0.00005 0.01737 0.00852 0.02593 -2.60169 D29 1.42968 -0.00001 0.02757 -0.07949 -0.05191 1.37777 D30 0.56357 0.00002 0.01606 0.00697 0.02297 0.58654 D31 0.33592 -0.00012 -0.00328 0.00131 -0.00203 0.33390 D32 -0.53348 -0.00003 -0.01201 -0.00629 -0.01816 -0.55164 D33 -2.75705 -0.00005 -0.00460 -0.00032 -0.00507 -2.76212 D34 2.65673 0.00004 -0.01333 -0.00791 -0.02120 2.63553 D35 2.70175 -0.00003 -0.00735 -0.00401 -0.01146 2.69028 D36 -0.96766 0.00009 -0.00837 -0.01558 -0.02404 -0.99170 D37 -0.45498 0.00008 -0.01800 -0.00868 -0.02659 -0.48157 D38 0.31446 -0.00004 -0.00961 0.00144 -0.00825 0.30621 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.148155 0.001800 NO RMS Displacement 0.032564 0.001200 NO Predicted change in Energy=-1.688338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:32:11 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976190 0.191574 -0.290262 2 6 0 0.799263 0.330898 1.094535 3 6 0 1.881267 0.777641 1.877639 4 6 0 3.102878 1.069498 1.244938 5 6 0 3.207935 0.904887 -0.145714 6 7 0 2.161019 0.472319 -0.901483 7 1 0 1.773220 0.894510 2.952403 8 1 0 0.167421 -0.145374 -0.930325 9 1 0 -0.161681 0.095084 1.540634 10 1 0 3.967501 1.415779 1.802182 11 1 0 4.141453 1.119351 -0.659250 12 47 0 2.409841 0.188357 -3.124534 13 47 0 0.233082 0.570047 -4.944280 14 47 0 2.776001 -0.281476 -5.762128 15 47 0 5.025353 -0.713541 -4.154839 16 47 0 7.420175 -1.910820 -3.605500 17 47 0 6.853163 0.466557 -2.235165 18 47 0 6.924647 2.575230 -0.615248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402989 0.000000 3 C 2.421246 1.408391 0.000000 4 C 2.765935 2.423798 1.406351 0.000000 5 C 2.347423 2.769365 2.422849 1.404296 0.000000 6 N 1.362435 2.420427 2.809804 2.418852 1.361740 7 H 3.412368 2.172079 1.086485 2.171185 3.414212 8 H 1.085044 2.173962 3.416706 3.850271 3.311100 9 H 2.157832 1.085369 2.180159 3.419688 3.854071 10 H 3.850317 3.422786 2.182953 1.085358 2.152266 11 H 3.319008 3.855860 3.414822 2.169575 1.086816 12 Ag 3.176234 4.518276 5.064423 4.510987 3.166029 13 Ag 4.728142 6.070011 7.021266 6.840438 5.655802 14 Ag 5.779655 7.162145 7.764555 7.143595 5.756572 15 Ag 5.670089 6.819576 6.964171 6.002727 4.689925 16 Ag 7.545582 8.423307 8.244521 7.144795 6.135250 17 Ag 6.196538 6.910500 6.460006 5.151630 4.224408 18 Ag 6.416507 6.743939 5.906055 4.509261 4.101762 6 7 8 9 10 6 N 0.000000 7 H 3.896289 0.000000 8 H 2.087297 4.328455 0.000000 9 H 3.391338 2.525077 2.504349 0.000000 10 H 3.385749 2.531718 4.934003 4.343130 0.000000 11 H 2.097486 4.324710 4.179227 4.940200 2.485312 12 Ag 2.254885 6.150862 3.155056 5.327778 5.310876 13 Ag 4.480033 8.052012 4.077741 6.514256 7.757312 14 Ag 4.957044 8.850512 5.492680 7.880489 7.843413 15 Ag 4.493884 7.979666 5.858311 7.745812 6.413981 16 Ag 6.375718 9.097475 7.929426 9.380345 7.227049 17 Ag 4.878008 7.273226 6.839314 7.975129 5.052548 18 Ag 5.215008 6.487692 7.291162 7.811209 3.991617 11 12 13 14 15 11 H 0.000000 12 Ag 3.153230 0.000000 13 Ag 5.825683 2.862767 0.000000 14 Ag 5.464993 2.704019 2.803641 0.000000 15 Ag 4.044739 2.952262 5.023611 2.798150 0.000000 16 Ag 5.349051 5.453560 7.720190 5.373468 2.733208 17 Ag 3.203595 4.539988 7.153705 5.442635 2.901495 18 Ag 3.141287 5.690092 8.218169 7.201555 5.191534 16 17 18 16 Ag 0.000000 17 Ag 2.802007 0.000000 18 Ag 5.414037 2.660026 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1344533 0.0760205 0.0554629 Leave Link 202 at Wed Jul 16 00:32:22 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.4892590020 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:32:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:32:49 2008, MaxMem= 1009254400 cpu: 21.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:33:00 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10215.7732383769 Leave Link 401 at Wed Jul 16 00:33:20 2008, MaxMem= 1009254400 cpu: 38.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84079695827 DIIS: error= 7.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84079695827 IErMin= 1 ErrMin= 7.17D-04 ErrMax= 7.17D-04 EMaxC= 1.00D-01 BMatC= 5.52D-04 BMatP= 5.52D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.48D-04 MaxDP=5.44D-03 OVMax= 6.11D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84123814421 Delta-E= -0.000441185942 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84123814421 IErMin= 2 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 7.65D-06 BMatP= 5.52D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.782D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.781D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=1.20D-03 DE=-4.41D-04 OVMax= 2.01D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84124300165 Delta-E= -0.000004857441 Rises=F Damp=F DIIS: error= 6.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124300165 IErMin= 3 ErrMin= 6.90D-05 ErrMax= 6.90D-05 EMaxC= 1.00D-01 BMatC= 5.74D-06 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.574D+00 0.473D+00 Coeff: -0.468D-01 0.574D+00 0.473D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=8.48D-04 DE=-4.86D-06 OVMax= 1.72D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84124523778 Delta-E= -0.000002236132 Rises=F Damp=F DIIS: error= 3.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124523778 IErMin= 4 ErrMin= 3.66D-05 ErrMax= 3.66D-05 EMaxC= 1.00D-01 BMatC= 8.70D-07 BMatP= 5.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-02 0.898D-01 0.277D+00 0.642D+00 Coeff: -0.943D-02 0.898D-01 0.277D+00 0.642D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=1.95D-04 DE=-2.24D-06 OVMax= 2.12D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84124548579 Delta-E= -0.000000248011 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124548579 IErMin= 5 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 8.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-02 0.174D-02 0.143D+00 0.395D+00 0.462D+00 Coeff: -0.152D-02 0.174D-02 0.143D+00 0.395D+00 0.462D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=7.60D-05 DE=-2.48D-07 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84124553707 Delta-E= -0.000000051279 Rises=F Damp=F DIIS: error= 8.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124553707 IErMin= 6 ErrMin= 8.49D-06 ErrMax= 8.49D-06 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-03-0.149D-01 0.436D-01 0.123D+00 0.277D+00 0.570D+00 Coeff: 0.679D-03-0.149D-01 0.436D-01 0.123D+00 0.277D+00 0.570D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.73D-07 MaxDP=2.48D-05 DE=-5.13D-08 OVMax= 8.74D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84124554515 Delta-E= -0.000000008080 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124554515 IErMin= 7 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.515D-03-0.682D-02-0.392D-02-0.105D-01 0.448D-01 0.248D+00 Coeff-Com: 0.728D+00 Coeff: 0.515D-03-0.682D-02-0.392D-02-0.105D-01 0.448D-01 0.248D+00 Coeff: 0.728D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=1.81D-05 DE=-8.08D-09 OVMax= 8.11D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84124554676 Delta-E= -0.000000001608 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124554676 IErMin= 8 ErrMin= 3.82D-07 ErrMax= 3.82D-07 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.713D-04-0.150D-03-0.504D-02-0.178D-01-0.234D-01-0.115D-02 Coeff-Com: 0.225D+00 0.822D+00 Coeff: 0.713D-04-0.150D-03-0.504D-02-0.178D-01-0.234D-01-0.115D-02 Coeff: 0.225D+00 0.822D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=1.14D-05 DE=-1.61D-09 OVMax= 6.01D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84124554718 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124554718 IErMin= 8 ErrMin= 3.82D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.236D-02-0.147D-02-0.996D-02-0.307D-01-0.846D-01 Coeff-Com: -0.121D+00 0.546D+00 0.699D+00 Coeff: -0.135D-03 0.236D-02-0.147D-02-0.996D-02-0.307D-01-0.846D-01 Coeff: -0.121D+00 0.546D+00 0.699D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=9.30D-06 DE=-4.15D-10 OVMax= 3.02D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84124554734 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84124554734 IErMin=10 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-04 0.123D-02 0.186D-03-0.243D-02-0.122D-01-0.427D-01 Coeff-Com: -0.968D-01 0.166D+00 0.330D+00 0.657D+00 Coeff: -0.803D-04 0.123D-02 0.186D-03-0.243D-02-0.122D-01-0.427D-01 Coeff: -0.968D-01 0.166D+00 0.330D+00 0.657D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=2.51D-06 DE=-1.61D-10 OVMax= 8.67D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84124554737 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 7.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84124554737 IErMin=11 ErrMin= 7.92D-08 ErrMax= 7.92D-08 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.103D-03 0.433D-03 0.919D-03 0.369D-03-0.274D-02 Coeff-Com: -0.208D-01-0.334D-01 0.143D-01 0.354D+00 0.686D+00 Coeff: -0.114D-04 0.103D-03 0.433D-03 0.919D-03 0.369D-03-0.274D-02 Coeff: -0.208D-01-0.334D-01 0.143D-01 0.354D+00 0.686D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=9.80D-07 DE=-3.32D-11 OVMax= 3.22D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84124554735 Delta-E= 0.000000000024 Rises=F Damp=F DIIS: error= 3.91D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.84124554737 IErMin=12 ErrMin= 3.91D-08 ErrMax= 3.91D-08 EMaxC= 1.00D-01 BMatC= 6.65D-13 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-05-0.186D-03 0.193D-03 0.907D-03 0.259D-02 0.684D-02 Coeff-Com: 0.730D-02-0.495D-01-0.536D-01 0.476D-01 0.351D+00 0.687D+00 Coeff: 0.954D-05-0.186D-03 0.193D-03 0.907D-03 0.259D-02 0.684D-02 Coeff: 0.730D-02-0.495D-01-0.536D-01 0.476D-01 0.351D+00 0.687D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.60D-09 MaxDP=3.26D-07 DE= 2.41D-11 OVMax= 1.22D-06 SCF Done: E(UB+HF-LYP) = -1268.84124555 A.U. after 12 cycles Convg = 0.7602D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246198704758D+02 PE=-6.296053820724D+03 EE= 2.639103445699D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 00:36:47 2008, MaxMem= 1009254400 cpu: 782.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18512. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 00:37:07 2008, MaxMem= 1009254400 cpu: 33.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 00:37:18 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:38:31 2008, MaxMem= 1009254400 cpu: 250.7 (Enter /share/apps//g03/l716.exe) Dipole =-2.17843645D+00-5.18822232D-01 1.16517930D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101695 0.000035714 0.000015464 2 6 -0.000103121 -0.000049542 -0.000114757 3 6 0.000164275 0.000086411 0.000087883 4 6 -0.000013927 -0.000010642 0.000047065 5 6 0.000119646 -0.000074644 0.000095213 6 7 0.000111406 -0.000073512 -0.000022699 7 1 0.000008251 0.000018089 0.000046930 8 1 -0.000047553 -0.000047687 -0.000092917 9 1 -0.000033802 -0.000000995 0.000008022 10 1 0.000034865 0.000041334 0.000054374 11 1 -0.000010304 0.000086071 -0.000053297 12 47 -0.000144101 0.000064620 -0.000334013 13 47 0.000086237 -0.000033700 0.000134455 14 47 0.000013943 -0.000018828 0.000035601 15 47 0.000075886 -0.000038671 0.000092624 16 47 0.000061681 -0.000001785 0.000030153 17 47 -0.000184802 -0.000030687 -0.000088163 18 47 -0.000036886 0.000048456 0.000058060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334013 RMS 0.000085934 Leave Link 716 at Wed Jul 16 00:38:42 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263177 RMS 0.000079831 Search for a local minimum. Step number 46 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Trust test= 1.87D-01 RLast= 1.10D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00003 0.00074 0.00132 0.00339 0.00591 Eigenvalues --- 0.00608 0.00939 0.01543 0.01844 0.01882 Eigenvalues --- 0.01947 0.02015 0.02034 0.02110 0.02150 Eigenvalues --- 0.02339 0.02937 0.03154 0.03410 0.04888 Eigenvalues --- 0.06022 0.06968 0.07418 0.08446 0.09491 Eigenvalues --- 0.10109 0.15785 0.15982 0.16006 0.16092 Eigenvalues --- 0.16157 0.17190 0.20671 0.22020 0.22995 Eigenvalues --- 0.23409 0.26955 0.34934 0.34982 0.35184 Eigenvalues --- 0.35513 0.36202 0.41207 0.42457 0.44524 Eigenvalues --- 0.46718 0.51386 0.664881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.51487397D-06. Quartic linear search produced a step of -0.39071. Iteration 1 RMS(Cart)= 0.01751567 RMS(Int)= 0.00029849 Iteration 2 RMS(Cart)= 0.00104092 RMS(Int)= 0.00007733 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00007733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65126 0.00006 0.00000 0.00004 0.00004 2.65131 R2 2.57463 0.00007 0.00010 -0.00013 -0.00003 2.57460 R3 2.05044 0.00010 0.00007 -0.00008 -0.00001 2.05042 R4 2.66147 0.00026 0.00014 -0.00013 0.00001 2.66149 R5 2.05105 0.00003 0.00002 -0.00002 0.00000 2.05105 R6 2.65762 -0.00001 -0.00002 0.00000 -0.00002 2.65760 R7 2.05316 0.00005 0.00003 -0.00003 0.00000 2.05316 R8 2.65374 0.00008 0.00001 0.00001 0.00003 2.65376 R9 2.05103 0.00007 0.00006 -0.00004 0.00002 2.05105 R10 2.57331 0.00019 0.00004 -0.00016 -0.00012 2.57319 R11 2.05379 0.00003 -0.00002 -0.00010 -0.00012 2.05367 R12 4.26111 0.00007 0.00039 -0.00036 0.00004 4.26115 R13 5.40985 -0.00016 -0.00035 -0.00534 -0.00564 5.40420 R14 5.10985 -0.00004 -0.00050 -0.00107 -0.00159 5.10827 R15 5.57897 -0.00022 0.00099 -0.00171 -0.00076 5.57821 R16 5.29811 0.00004 -0.00052 0.00480 0.00420 5.30232 R17 5.28774 0.00011 0.00041 -0.00091 -0.00041 5.28732 R18 5.16501 0.00001 0.00012 -0.00086 -0.00073 5.16428 R19 5.48303 -0.00021 0.00009 0.00084 0.00093 5.48396 R20 5.29503 0.00009 -0.00050 0.00061 0.00010 5.29513 R21 5.02672 0.00006 0.00081 -0.00067 0.00014 5.02686 A1 2.13177 -0.00006 -0.00003 -0.00004 -0.00008 2.13169 A2 2.11658 0.00007 0.00012 0.00004 0.00016 2.11674 A3 2.03483 -0.00001 -0.00009 0.00000 -0.00009 2.03475 A4 2.07537 0.00003 0.00003 -0.00004 0.00000 2.07537 A5 2.08950 -0.00002 -0.00001 0.00002 0.00001 2.08952 A6 2.11831 -0.00002 -0.00002 0.00001 -0.00001 2.11830 A7 2.07489 0.00001 -0.00001 0.00005 0.00004 2.07494 A8 2.10337 0.00002 0.00003 -0.00005 -0.00003 2.10334 A9 2.10493 -0.00002 -0.00002 0.00000 -0.00002 2.10491 A10 2.07850 -0.00003 -0.00004 -0.00003 -0.00007 2.07843 A11 2.12611 -0.00001 0.00009 0.00003 0.00013 2.12624 A12 2.07857 0.00004 -0.00005 0.00000 -0.00005 2.07852 A13 2.12861 0.00003 0.00009 -0.00006 0.00004 2.12864 A14 2.10488 0.00001 -0.00011 -0.00007 -0.00018 2.10470 A15 2.04970 -0.00004 0.00002 0.00012 0.00015 2.04984 A16 2.07722 0.00002 -0.00005 0.00012 0.00007 2.07730 A17 2.10866 -0.00002 -0.00056 0.00009 -0.00047 2.10819 A18 2.09709 0.00000 0.00062 -0.00016 0.00046 2.09755 A19 2.12468 0.00001 -0.00190 0.00293 0.00066 2.12533 A20 3.08659 -0.00007 0.00105 0.00218 0.00297 3.08956 A21 2.07179 -0.00011 0.00186 -0.00479 -0.00254 2.06924 A22 2.08579 0.00009 -0.00001 0.00192 0.00189 2.08768 A23 2.22491 -0.00010 0.00027 -0.00182 -0.00158 2.22333 A24 2.56795 -0.00007 0.00464 0.00590 0.01057 2.57852 A25 1.77517 -0.00019 -0.00066 0.00426 0.00362 1.77879 A26 2.66255 0.00010 -0.00365 -0.00383 -0.00761 2.65494 A27 2.53860 -0.00010 0.00451 0.00036 0.00500 2.54359 A28 2.40723 -0.00005 0.01075 0.00232 0.01307 2.42030 A29 2.87617 0.00003 -0.01099 -0.00203 -0.01302 2.86315 D1 0.00186 0.00000 -0.00012 0.00039 0.00027 0.00213 D2 -3.14042 0.00000 -0.00017 0.00017 -0.00001 -3.14043 D3 -3.13684 0.00000 -0.00008 0.00026 0.00018 -3.13665 D4 0.00406 -0.00001 -0.00013 0.00004 -0.00010 0.00397 D5 -0.00233 0.00000 0.00013 -0.00028 -0.00015 -0.00248 D6 3.11743 0.00001 0.00126 0.00201 0.00328 3.12070 D7 3.13650 0.00000 0.00009 -0.00015 -0.00006 3.13643 D8 -0.02693 0.00001 0.00123 0.00214 0.00336 -0.02357 D9 0.00031 0.00000 -0.00002 -0.00015 -0.00016 0.00015 D10 -3.14122 0.00000 0.00000 -0.00055 -0.00054 3.14143 D11 -3.14057 0.00001 0.00004 0.00008 0.00012 -3.14045 D12 0.00108 0.00000 0.00006 -0.00032 -0.00026 0.00082 D13 -0.00192 0.00000 0.00014 -0.00019 -0.00005 -0.00197 D14 -3.14046 -0.00002 -0.00005 -0.00028 -0.00033 -3.14079 D15 3.13961 0.00001 0.00012 0.00021 0.00033 3.13994 D16 0.00107 -0.00001 -0.00007 0.00012 0.00005 0.00112 D17 0.00150 0.00000 -0.00013 0.00032 0.00018 0.00169 D18 -3.13725 -0.00004 -0.00052 0.00019 -0.00033 -3.13758 D19 3.14012 0.00001 0.00005 0.00040 0.00045 3.14057 D20 0.00138 -0.00003 -0.00034 0.00027 -0.00007 0.00131 D21 0.00062 0.00001 0.00000 -0.00008 -0.00008 0.00054 D22 -3.11929 0.00000 -0.00112 -0.00236 -0.00348 -3.12276 D23 3.13945 0.00005 0.00038 0.00004 0.00042 3.13987 D24 0.01955 0.00004 -0.00074 -0.00224 -0.00298 0.01657 D25 0.56198 -0.00008 -0.01127 -0.00239 -0.01372 0.54827 D26 -1.74174 -0.00003 0.01914 -0.15827 -0.13916 -1.88089 D27 -2.53297 0.00004 -0.01012 -0.00379 -0.01383 -2.54679 D28 -2.60169 -0.00007 -0.01013 -0.00007 -0.01026 -2.61195 D29 1.37777 -0.00002 0.02028 -0.15596 -0.13570 1.24208 D30 0.58654 0.00005 -0.00898 -0.00147 -0.01037 0.57618 D31 0.33390 -0.00019 0.00079 0.00709 0.00778 0.34167 D32 -0.55164 -0.00001 0.00710 0.00493 0.01182 -0.53982 D33 -2.76212 -0.00007 0.00198 0.00569 0.00770 -2.75442 D34 2.63553 0.00011 0.00828 0.00352 0.01174 2.64728 D35 2.69028 -0.00005 0.00448 0.00179 0.00620 2.69649 D36 -0.99170 0.00021 0.00939 -0.01831 -0.00876 -1.00046 D37 -0.48157 0.00018 0.01039 0.00500 0.01534 -0.46624 D38 0.30621 -0.00005 0.00322 0.01253 0.01581 0.32201 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.096666 0.001800 NO RMS Displacement 0.018323 0.001200 NO Predicted change in Energy=-1.012076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:38:53 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973815 0.193829 -0.290148 2 6 0 0.798360 0.339683 1.094187 3 6 0 1.882378 0.786323 1.874572 4 6 0 3.104520 1.071356 1.239817 5 6 0 3.208052 0.900161 -0.150169 6 7 0 2.159204 0.467864 -0.903294 7 1 0 1.775329 0.908638 2.948833 8 1 0 0.163558 -0.143100 -0.928325 9 1 0 -0.163075 0.109129 1.541973 10 1 0 3.970634 1.417544 1.794823 11 1 0 4.141844 1.109590 -0.665154 12 47 0 2.402711 0.179243 -3.126353 13 47 0 0.219877 0.536038 -4.939164 14 47 0 2.774803 -0.279080 -5.764281 15 47 0 5.024653 -0.703248 -4.155966 16 47 0 7.433610 -1.883820 -3.634928 17 47 0 6.850554 0.468667 -2.228729 18 47 0 6.937900 2.541708 -0.564095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403011 0.000000 3 C 2.421271 1.408398 0.000000 4 C 2.765999 2.423825 1.406339 0.000000 5 C 2.347406 2.769327 2.422797 1.404310 0.000000 6 N 1.362421 2.420383 2.809731 2.418832 1.361675 7 H 3.412385 2.172071 1.086488 2.171166 3.414173 8 H 1.085038 2.174076 3.416783 3.850325 3.311022 9 H 2.157860 1.085368 2.180159 3.419701 3.854033 10 H 3.850390 3.422864 2.183028 1.085371 2.152256 11 H 3.318984 3.855765 3.414659 2.169427 1.086755 12 Ag 3.175849 4.518035 5.064440 4.511302 3.166381 13 Ag 4.722168 6.064199 7.018087 6.840141 5.656523 14 Ag 5.782156 7.164340 7.764250 7.140712 5.752962 15 Ag 5.670854 6.820071 6.961329 5.995882 4.681599 16 Ag 7.565258 8.446007 8.264407 7.158018 6.144057 17 Ag 6.194328 6.905611 6.451415 5.140702 4.215972 18 Ag 6.415442 6.729990 5.881052 4.484511 4.096069 6 7 8 9 10 6 N 0.000000 7 H 3.896218 0.000000 8 H 2.087225 4.328546 0.000000 9 H 3.391312 2.525050 2.504533 0.000000 10 H 3.385705 2.531815 4.934062 4.343205 0.000000 11 H 2.097471 4.324543 4.179145 4.940107 2.485082 12 Ag 2.254904 6.150895 3.154209 5.327424 5.311284 13 Ag 4.478156 8.048525 4.068320 6.506461 7.758337 14 Ag 4.956418 8.850309 5.497596 7.884363 7.838915 15 Ag 4.490232 7.977120 5.861884 7.748483 6.404732 16 Ag 6.388396 9.119203 7.950438 9.406475 7.236946 17 Ag 4.874992 7.263513 6.839681 7.971101 5.038182 18 Ag 5.220328 6.454434 7.296066 7.795948 3.953847 11 12 13 14 15 11 H 0.000000 12 Ag 3.153987 0.000000 13 Ag 5.829061 2.859781 0.000000 14 Ag 5.458782 2.703179 2.805866 0.000000 15 Ag 4.031316 2.951860 5.023456 2.797932 0.000000 16 Ag 5.349373 5.461211 7.719759 5.367850 2.732819 17 Ag 3.192595 4.546736 7.163580 5.447109 2.901989 18 Ag 3.143105 5.719646 8.264126 7.233958 5.204977 16 17 18 16 Ag 0.000000 17 Ag 2.802061 0.000000 18 Ag 5.409347 2.660100 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1349720 0.0758828 0.0551317 Leave Link 202 at Wed Jul 16 00:39:04 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.1787123094 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:39:15 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18515. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:39:31 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:39:42 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10216.4278589463 Leave Link 401 at Wed Jul 16 00:40:03 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84112067096 DIIS: error= 4.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84112067096 IErMin= 1 ErrMin= 4.22D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=2.92D-03 OVMax= 3.45D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84124338636 Delta-E= -0.000122715400 Rises=F Damp=F DIIS: error= 4.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124338636 IErMin= 2 ErrMin= 4.68D-05 ErrMax= 4.68D-05 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 1.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-01 0.107D+01 Coeff: -0.656D-01 0.107D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=7.70D-04 DE=-1.23D-04 OVMax= 1.24D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84124388856 Delta-E= -0.000000502194 Rises=F Damp=F DIIS: error= 9.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124388856 IErMin= 2 ErrMin= 4.68D-05 ErrMax= 9.24D-05 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.666D+00 0.383D+00 Coeff: -0.490D-01 0.666D+00 0.383D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.47D-06 MaxDP=4.77D-04 DE=-5.02D-07 OVMax= 8.98D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124549634 Delta-E= -0.000001607782 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124549634 IErMin= 4 ErrMin= 2.83D-05 ErrMax= 2.83D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 2.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.173D+00 0.201D+00 0.641D+00 Coeff: -0.148D-01 0.173D+00 0.201D+00 0.641D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=9.33D-05 DE=-1.61D-06 OVMax= 2.26D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84124554560 Delta-E= -0.000000049267 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124554560 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 7.50D-08 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-02 0.902D-02 0.805D-01 0.403D+00 0.509D+00 Coeff: -0.210D-02 0.902D-02 0.805D-01 0.403D+00 0.509D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=8.45D-05 DE=-4.93D-08 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84124557251 Delta-E= -0.000000026901 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124557251 IErMin= 6 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 7.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.778D-03-0.184D-01 0.248D-01 0.144D+00 0.274D+00 0.575D+00 Coeff: 0.778D-03-0.184D-01 0.248D-01 0.144D+00 0.274D+00 0.575D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=1.17D-05 DE=-2.69D-08 OVMax= 6.53D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84124557526 Delta-E= -0.000000002758 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124557526 IErMin= 7 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 4.13D-10 BMatP= 6.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.507D-03-0.736D-02-0.182D-02-0.528D-02 0.221D-01 0.201D+00 Coeff-Com: 0.791D+00 Coeff: 0.507D-03-0.736D-02-0.182D-02-0.528D-02 0.221D-01 0.201D+00 Coeff: 0.791D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.03D-05 DE=-2.76D-09 OVMax= 4.25D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84124557570 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 3.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124557570 IErMin= 8 ErrMin= 3.41D-07 ErrMax= 3.41D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.139D-02-0.334D-02-0.186D-01-0.229D-01 0.314D-01 Coeff-Com: 0.378D+00 0.636D+00 Coeff: 0.157D-03-0.139D-02-0.334D-02-0.186D-01-0.229D-01 0.314D-01 Coeff: 0.378D+00 0.636D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.71D-06 DE=-4.35D-10 OVMax= 2.71D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84124557583 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124557583 IErMin= 9 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.212D-02-0.797D-03-0.993D-02-0.240D-01-0.554D-01 Coeff-Com: -0.879D-01 0.387D+00 0.789D+00 Coeff: -0.106D-03 0.212D-02-0.797D-03-0.993D-02-0.240D-01-0.554D-01 Coeff: -0.879D-01 0.387D+00 0.789D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=4.64D-06 DE=-1.28D-10 OVMax= 2.00D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84124557588 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 7.75D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84124557588 IErMin=10 ErrMin= 7.75D-08 ErrMax= 7.75D-08 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 3.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-04 0.131D-02 0.262D-03-0.245D-02-0.879D-02-0.317D-01 Coeff-Com: -0.111D+00 0.110D+00 0.393D+00 0.649D+00 Coeff: -0.780D-04 0.131D-02 0.262D-03-0.245D-02-0.879D-02-0.317D-01 Coeff: -0.111D+00 0.110D+00 0.393D+00 0.649D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=1.62D-06 DE=-5.09D-11 OVMax= 5.59D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84124557589 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.88D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84124557589 IErMin=11 ErrMin= 4.88D-08 ErrMax= 4.88D-08 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 5.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.157D-03 0.341D-03 0.113D-02 0.876D-03-0.265D-02 Coeff-Com: -0.313D-01-0.310D-01 0.651D-02 0.338D+00 0.718D+00 Coeff: -0.148D-04 0.157D-03 0.341D-03 0.113D-02 0.876D-03-0.265D-02 Coeff: -0.313D-01-0.310D-01 0.651D-02 0.338D+00 0.718D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=6.52D-07 DE=-1.05D-11 OVMax= 2.44D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84124557590 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84124557590 IErMin=12 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 2.08D-13 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.223D-03 0.992D-04 0.102D-02 0.230D-02 0.624D-02 Coeff-Com: 0.102D-01-0.376D-01-0.781D-01-0.522D-03 0.323D+00 0.773D+00 Coeff: 0.107D-04-0.223D-03 0.992D-04 0.102D-02 0.230D-02 0.624D-02 Coeff: 0.102D-01-0.376D-01-0.781D-01-0.522D-03 0.323D+00 0.773D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=2.73D-07 DE=-7.73D-12 OVMax= 9.80D-07 SCF Done: E(UB+HF-LYP) = -1268.84124558 A.U. after 12 cycles Convg = 0.5678D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246201174625D+02 PE=-6.295427230084D+03 EE= 2.638787154736D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 00:43:30 2008, MaxMem= 1009254400 cpu: 781.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18515. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 00:43:49 2008, MaxMem= 1009254400 cpu: 33.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 00:44:00 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:45:13 2008, MaxMem= 1009254400 cpu: 249.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.17199760D+00-5.08240671D-01 1.14380404D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095092 0.000003830 0.000070496 2 6 -0.000114073 -0.000047685 -0.000140892 3 6 0.000158423 0.000103368 0.000088396 4 6 -0.000021701 -0.000018454 0.000029353 5 6 0.000095182 -0.000038951 0.000130657 6 7 0.000038777 -0.000069029 -0.000080860 7 1 0.000012978 0.000005271 0.000048741 8 1 -0.000059405 -0.000048932 -0.000083781 9 1 -0.000035008 -0.000003675 0.000007451 10 1 0.000049797 0.000028671 0.000042736 11 1 0.000006100 0.000062745 -0.000031245 12 47 -0.000075274 0.000082261 -0.000198774 13 47 0.000104005 -0.000039648 0.000044720 14 47 -0.000090875 -0.000016853 0.000020222 15 47 0.000108099 -0.000020180 0.000052581 16 47 0.000057749 0.000000458 0.000039141 17 47 -0.000124381 -0.000086036 -0.000105937 18 47 -0.000015301 0.000102839 0.000066998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198774 RMS 0.000075299 Leave Link 716 at Wed Jul 16 00:45:24 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262474 RMS 0.000060118 Search for a local minimum. Step number 47 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Trust test= 2.82D-02 RLast= 2.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00002 0.00035 0.00135 0.00320 0.00573 Eigenvalues --- 0.00747 0.00932 0.01681 0.01819 0.01911 Eigenvalues --- 0.01940 0.02028 0.02039 0.02110 0.02154 Eigenvalues --- 0.02275 0.03000 0.03399 0.03510 0.04811 Eigenvalues --- 0.06252 0.06986 0.07428 0.08466 0.09542 Eigenvalues --- 0.10522 0.15761 0.15978 0.16005 0.16095 Eigenvalues --- 0.16161 0.17163 0.19486 0.22019 0.22878 Eigenvalues --- 0.23168 0.25218 0.34934 0.34982 0.35184 Eigenvalues --- 0.35491 0.36147 0.41211 0.42448 0.44593 Eigenvalues --- 0.46501 0.51494 0.666591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.13298176D-06. Quartic linear search produced a step of -0.52432. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.00749000 RMS(Int)= 0.00826216 Iteration 2 RMS(Cart)= 0.00368706 RMS(Int)= 0.00013030 Iteration 3 RMS(Cart)= 0.00002926 RMS(Int)= 0.00013007 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65131 0.00004 -0.00002 0.00002 0.00000 2.65131 R2 2.57460 0.00011 0.00001 0.00006 0.00008 2.57468 R3 2.05042 0.00011 0.00001 0.00009 0.00009 2.05052 R4 2.66149 0.00026 -0.00001 0.00015 0.00014 2.66163 R5 2.05105 0.00003 0.00000 0.00002 0.00002 2.05107 R6 2.65760 -0.00001 0.00001 0.00001 0.00002 2.65761 R7 2.05316 0.00005 0.00000 0.00004 0.00004 2.05320 R8 2.65376 0.00005 -0.00001 0.00002 0.00001 2.65377 R9 2.05105 0.00007 -0.00001 0.00006 0.00005 2.05111 R10 2.57319 0.00020 0.00006 0.00009 0.00015 2.57334 R11 2.05367 0.00003 0.00006 0.00007 0.00013 2.05380 R12 4.26115 0.00009 -0.00002 0.00046 0.00044 4.26159 R13 5.40420 -0.00009 0.00296 0.00068 0.00370 5.40791 R14 5.10827 -0.00001 0.00083 0.00031 0.00115 5.10942 R15 5.57821 -0.00008 0.00040 0.00046 0.00079 5.57899 R16 5.30232 -0.00003 -0.00220 0.00006 -0.00227 5.30005 R17 5.28732 0.00009 0.00022 0.00084 0.00117 5.28849 R18 5.16428 0.00003 0.00038 0.00016 0.00055 5.16483 R19 5.48396 -0.00014 -0.00049 -0.00055 -0.00103 5.48294 R20 5.29513 0.00004 -0.00005 0.00017 0.00009 5.29522 R21 5.02686 0.00011 -0.00007 0.00003 -0.00005 5.02682 A1 2.13169 -0.00005 0.00004 -0.00004 0.00000 2.13169 A2 2.11674 0.00005 -0.00009 0.00011 0.00003 2.11677 A3 2.03475 0.00000 0.00005 -0.00007 -0.00002 2.03472 A4 2.07537 0.00003 0.00000 0.00004 0.00004 2.07541 A5 2.08952 -0.00002 -0.00001 -0.00005 -0.00006 2.08946 A6 2.11830 -0.00001 0.00001 0.00001 0.00002 2.11832 A7 2.07494 0.00000 -0.00002 -0.00002 -0.00004 2.07490 A8 2.10334 0.00002 0.00001 0.00006 0.00007 2.10341 A9 2.10491 -0.00002 0.00001 -0.00004 -0.00004 2.10488 A10 2.07843 -0.00002 0.00004 -0.00002 0.00002 2.07845 A11 2.12624 0.00000 -0.00007 -0.00006 -0.00013 2.12611 A12 2.07852 0.00002 0.00003 0.00008 0.00011 2.07863 A13 2.12864 0.00004 -0.00002 0.00004 0.00002 2.12867 A14 2.10470 -0.00001 0.00009 0.00003 0.00013 2.10483 A15 2.04984 -0.00003 -0.00008 -0.00008 -0.00015 2.04969 A16 2.07730 -0.00001 -0.00004 0.00000 -0.00004 2.07726 A17 2.10819 -0.00002 0.00025 -0.00121 -0.00096 2.10723 A18 2.09755 0.00003 -0.00024 0.00120 0.00096 2.09852 A19 2.12533 0.00006 -0.00034 -0.00606 -0.00696 2.11837 A20 3.08956 -0.00009 -0.00156 0.00006 -0.00239 3.08718 A21 2.06924 -0.00010 0.00133 0.00581 0.00770 2.07694 A22 2.08768 0.00004 -0.00099 0.00001 -0.00098 2.08670 A23 2.22333 -0.00004 0.00083 0.00009 0.00091 2.22424 A24 2.57852 -0.00006 -0.00554 0.00127 -0.00428 2.57424 A25 1.77879 -0.00008 -0.00190 -0.00630 -0.00825 1.77054 A26 2.65494 0.00006 0.00399 0.00055 0.00459 2.65953 A27 2.54359 -0.00006 -0.00262 0.00164 -0.00111 2.54248 A28 2.42030 -0.00004 -0.00685 0.00817 0.00131 2.42162 A29 2.86315 0.00001 0.00683 -0.00827 -0.00144 2.86171 D1 0.00213 -0.00001 -0.00014 -0.00021 -0.00035 0.00178 D2 -3.14043 -0.00001 0.00000 -0.00015 -0.00014 -3.14057 D3 -3.13665 -0.00001 -0.00010 -0.00002 -0.00012 -3.13677 D4 0.00397 0.00000 0.00005 0.00004 0.00009 0.00406 D5 -0.00248 0.00000 0.00008 0.00024 0.00032 -0.00216 D6 3.12070 0.00000 -0.00172 -0.00018 -0.00190 3.11881 D7 3.13643 0.00000 0.00003 0.00007 0.00010 3.13653 D8 -0.02357 0.00000 -0.00176 -0.00036 -0.00212 -0.02569 D9 0.00015 0.00000 0.00009 -0.00005 0.00004 0.00019 D10 3.14143 0.00001 0.00029 0.00021 0.00050 -3.14126 D11 -3.14045 0.00000 -0.00006 -0.00011 -0.00018 -3.14063 D12 0.00082 0.00001 0.00014 0.00015 0.00028 0.00111 D13 -0.00197 0.00001 0.00003 0.00026 0.00029 -0.00168 D14 -3.14079 0.00000 0.00017 0.00006 0.00023 -3.14056 D15 3.13994 0.00000 -0.00017 0.00000 -0.00017 3.13976 D16 0.00112 -0.00001 -0.00003 -0.00020 -0.00023 0.00089 D17 0.00169 -0.00001 -0.00010 -0.00023 -0.00033 0.00136 D18 -3.13758 -0.00003 0.00017 -0.00042 -0.00024 -3.13782 D19 3.14057 0.00000 -0.00024 -0.00004 -0.00027 3.14030 D20 0.00131 -0.00002 0.00003 -0.00022 -0.00019 0.00113 D21 0.00054 0.00001 0.00004 -0.00002 0.00002 0.00056 D22 -3.12276 0.00001 0.00182 0.00043 0.00225 -3.12051 D23 3.13987 0.00002 -0.00022 0.00016 -0.00006 3.13981 D24 0.01657 0.00003 0.00156 0.00061 0.00217 0.01874 D25 0.54827 -0.00006 0.00719 -0.00901 -0.00177 0.54650 D26 -1.88089 0.00000 0.07296 0.17511 0.24806 -1.63284 D27 -2.54679 0.00000 0.00725 -0.00316 0.00405 -2.54274 D28 -2.61195 -0.00006 0.00538 -0.00946 -0.00403 -2.61598 D29 1.24208 -0.00001 0.07115 0.17467 0.24580 1.48787 D30 0.57618 0.00000 0.00544 -0.00361 0.00180 0.57797 D31 0.34167 -0.00011 -0.00408 -0.01261 -0.01661 0.32506 D32 -0.53982 -0.00007 -0.00620 0.00035 -0.00576 -0.54558 D33 -2.75442 -0.00005 -0.00404 -0.00672 -0.01072 -2.76514 D34 2.64728 -0.00001 -0.00616 0.00624 0.00012 2.64740 D35 2.69649 -0.00004 -0.00325 0.00817 0.00498 2.70147 D36 -1.00046 0.00011 0.00459 0.02165 0.02617 -0.97428 D37 -0.46624 0.00005 -0.00804 0.00799 -0.00004 -0.46627 D38 0.32201 -0.00004 -0.00829 -0.00575 -0.01406 0.30795 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.032630 0.001800 NO RMS Displacement 0.009328 0.001200 NO Predicted change in Energy=-2.047424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:45:35 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975819 0.197850 -0.292849 2 6 0 0.795436 0.340769 1.091160 3 6 0 1.877223 0.784044 1.876680 4 6 0 3.102123 1.068794 1.247114 5 6 0 3.210482 0.901036 -0.142928 6 7 0 2.163795 0.471956 -0.901026 7 1 0 1.766532 0.903612 2.950899 8 1 0 0.167461 -0.136539 -0.934841 9 1 0 -0.167964 0.110386 1.534820 10 1 0 3.966681 1.412239 1.806289 11 1 0 4.146415 1.110525 -0.654131 12 47 0 2.414226 0.183927 -3.123628 13 47 0 0.222801 0.542805 -4.928738 14 47 0 2.766277 -0.296347 -5.761025 15 47 0 5.028204 -0.708989 -4.165625 16 47 0 7.439686 -1.883196 -3.640372 17 47 0 6.849239 0.470534 -2.239246 18 47 0 6.934289 2.547116 -0.578952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403012 0.000000 3 C 2.421365 1.408473 0.000000 4 C 2.766080 2.423870 1.406349 0.000000 5 C 2.347480 2.769353 2.422825 1.404315 0.000000 6 N 1.362461 2.420417 2.809835 2.418921 1.361754 7 H 3.412510 2.172199 1.086506 2.171169 3.414200 8 H 1.085086 2.174133 3.416929 3.850455 3.311143 9 H 2.157838 1.085381 2.180246 3.419765 3.854071 10 H 3.850503 3.422900 2.182984 1.085398 2.152350 11 H 3.319063 3.855856 3.414795 2.169567 1.086824 12 Ag 3.175298 4.517689 5.064740 4.512159 3.167466 13 Ag 4.709299 6.050446 7.007782 6.834348 5.653188 14 Ag 5.775025 7.158391 7.764805 7.147756 5.761428 15 Ag 5.678255 6.830235 6.976194 6.013987 4.698765 16 Ag 7.570881 8.454553 8.276051 7.170510 6.153880 17 Ag 6.193536 6.910642 6.462204 5.153009 4.221426 18 Ag 6.411261 6.733702 5.891728 4.495046 4.094684 6 7 8 9 10 6 N 0.000000 7 H 3.896341 0.000000 8 H 2.087286 4.328731 0.000000 9 H 3.391339 2.525225 2.504537 0.000000 10 H 3.385865 2.531697 4.934225 4.343248 0.000000 11 H 2.097501 4.324685 4.179240 4.940208 2.485357 12 Ag 2.255136 6.151206 3.153005 5.326749 5.312527 13 Ag 4.471570 8.037534 4.051640 6.489781 7.754556 14 Ag 4.957102 8.850820 5.483743 7.874297 7.850125 15 Ag 4.500787 7.992741 5.864511 7.756714 6.425745 16 Ag 6.394200 9.132132 7.953363 9.414528 7.251743 17 Ag 4.872804 7.277299 6.834923 7.975865 5.055918 18 Ag 5.212258 6.470446 7.288252 7.800492 3.972910 11 12 13 14 15 11 H 0.000000 12 Ag 3.155547 0.000000 13 Ag 5.830036 2.861740 0.000000 14 Ag 5.473978 2.703787 2.804665 0.000000 15 Ag 4.052008 2.952277 5.024065 2.798551 0.000000 16 Ag 5.359630 5.458504 7.721969 5.371779 2.733112 17 Ag 3.198036 4.531403 7.151802 5.446247 2.901444 18 Ag 3.137146 5.700088 8.245118 7.232668 5.205728 16 17 18 16 Ag 0.000000 17 Ag 2.802111 0.000000 18 Ag 5.408825 2.660076 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1346989 0.0760625 0.0551836 Leave Link 202 at Wed Jul 16 00:45:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1763.2066845422 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:45:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18516. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:46:13 2008, MaxMem= 1009254400 cpu: 21.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:46:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10216.1896877538 Leave Link 401 at Wed Jul 16 00:46:45 2008, MaxMem= 1009254400 cpu: 38.2 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84119047857 DIIS: error= 2.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84119047857 IErMin= 1 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 9.77D-05 BMatP= 9.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.89D-05 MaxDP=1.56D-03 OVMax= 1.31D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84124682367 Delta-E= -0.000056345101 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124682367 IErMin= 2 ErrMin= 4.11D-05 ErrMax= 4.11D-05 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 9.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.106D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=3.00D-04 DE=-5.63D-05 OVMax= 5.42D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84124651710 Delta-E= 0.000000306571 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.84124682367 IErMin= 2 ErrMin= 4.11D-05 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 1.34D-06 IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 Coeff-Com: -0.467D-01 0.705D+00 0.342D+00 Coeff-En: 0.000D+00 0.602D+00 0.398D+00 Coeff: -0.232D-01 0.653D+00 0.370D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.62D-06 MaxDP=3.07D-04 DE= 3.07D-07 OVMax= 3.26D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124757675 Delta-E= -0.000001059645 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124757675 IErMin= 4 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.206D+00 0.219D+00 0.591D+00 Coeff: -0.160D-01 0.206D+00 0.219D+00 0.591D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=7.57D-05 DE=-1.06D-06 OVMax= 7.51D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84124763255 Delta-E= -0.000000055808 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124763255 IErMin= 5 ErrMin= 4.94D-06 ErrMax= 4.94D-06 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.178D-02 0.732D-01 0.340D+00 0.586D+00 Coeff: -0.146D-02 0.178D-02 0.732D-01 0.340D+00 0.586D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.81D-07 MaxDP=2.25D-05 DE=-5.58D-08 OVMax= 4.98D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84124763946 Delta-E= -0.000000006904 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124763946 IErMin= 6 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-03-0.169D-01 0.187D-01 0.114D+00 0.277D+00 0.607D+00 Coeff: 0.651D-03-0.169D-01 0.187D-01 0.114D+00 0.277D+00 0.607D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=6.49D-06 DE=-6.90D-09 OVMax= 2.91D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84124764006 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124764006 IErMin= 7 ErrMin= 2.49D-07 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-03-0.700D-02-0.299D-02-0.292D-02 0.308D-01 0.259D+00 Coeff-Com: 0.723D+00 Coeff: 0.454D-03-0.700D-02-0.299D-02-0.292D-02 0.308D-01 0.259D+00 Coeff: 0.723D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=6.21D-06 DE=-6.04D-10 OVMax= 1.70D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84124764016 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124764016 IErMin= 8 ErrMin= 1.68D-07 ErrMax= 1.68D-07 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.855D-03-0.393D-02-0.161D-01-0.251D-01 0.282D-01 Coeff-Com: 0.334D+00 0.683D+00 Coeff: 0.117D-03-0.855D-03-0.393D-02-0.161D-01-0.251D-01 0.282D-01 Coeff: 0.334D+00 0.683D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=3.07D-06 DE=-1.03D-10 OVMax= 1.24D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84124764020 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124764020 IErMin= 9 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 8.62D-12 BMatP= 3.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-04 0.139D-02-0.104D-02-0.727D-02-0.201D-01-0.483D-01 Coeff-Com: -0.337D-01 0.361D+00 0.748D+00 Coeff: -0.590D-04 0.139D-02-0.104D-02-0.727D-02-0.201D-01-0.483D-01 Coeff: -0.337D-01 0.361D+00 0.748D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=2.10D-06 DE=-3.68D-11 OVMax= 6.89D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84124764020 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84124764020 IErMin=10 ErrMin= 5.26D-08 ErrMax= 5.26D-08 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 8.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-04 0.899D-03 0.248D-03-0.805D-03-0.580D-02-0.320D-01 Coeff-Com: -0.873D-01 0.823D-01 0.409D+00 0.633D+00 Coeff: -0.523D-04 0.899D-03 0.248D-03-0.805D-03-0.580D-02-0.320D-01 Coeff: -0.873D-01 0.823D-01 0.409D+00 0.633D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.11D-06 DE=-1.36D-12 OVMax= 3.03D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84124764020 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.56D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.84124764020 IErMin=11 ErrMin= 2.56D-08 ErrMax= 2.56D-08 EMaxC= 1.00D-01 BMatC= 3.51D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-04 0.164D-03 0.369D-03 0.125D-02 0.141D-02-0.659D-02 Coeff-Com: -0.373D-01-0.378D-01 0.352D-01 0.332D+00 0.711D+00 Coeff: -0.149D-04 0.164D-03 0.369D-03 0.125D-02 0.141D-02-0.659D-02 Coeff: -0.373D-01-0.378D-01 0.352D-01 0.332D+00 0.711D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=5.26D-07 DE= 1.36D-12 OVMax= 1.43D-06 SCF Done: E(UB+HF-LYP) = -1268.84124764 A.U. after 11 cycles Convg = 0.8415D-08 -V/T = 3.0314 S**2 = 0.7587 KE= 6.246195398345D+02 PE=-6.295485225080D+03 EE= 2.638817753064D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Leave Link 502 at Wed Jul 16 00:49:59 2008, MaxMem= 1009254400 cpu: 730.0 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18516. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 00:50:18 2008, MaxMem= 1009254400 cpu: 33.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 00:50:29 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:51:43 2008, MaxMem= 1009254400 cpu: 251.0 (Enter /share/apps//g03/l716.exe) Dipole =-2.17219555D+00-5.11481387D-01 1.15367596D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089766 0.000045649 0.000041966 2 6 -0.000076150 -0.000040879 -0.000099195 3 6 0.000130553 0.000049906 0.000064678 4 6 -0.000027837 -0.000000127 0.000037147 5 6 0.000073791 -0.000077260 0.000064782 6 7 0.000124487 -0.000050108 -0.000006626 7 1 -0.000000725 0.000016033 0.000033104 8 1 -0.000030035 -0.000039632 -0.000069859 9 1 -0.000026211 0.000001763 0.000009160 10 1 0.000026351 0.000030349 0.000033989 11 1 -0.000010251 0.000069634 -0.000039954 12 47 -0.000109672 0.000017822 -0.000258625 13 47 0.000086186 -0.000035718 0.000066704 14 47 -0.000003561 0.000013674 0.000056029 15 47 0.000048027 -0.000031494 0.000075205 16 47 0.000040880 0.000009950 0.000026006 17 47 -0.000130599 -0.000080506 -0.000098381 18 47 -0.000025468 0.000100944 0.000063869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258625 RMS 0.000069763 Leave Link 716 at Wed Jul 16 00:51:54 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186319 RMS 0.000055269 Search for a local minimum. Step number 48 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Trust test= 1.01D+00 RLast= 3.52D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00002 0.00062 0.00139 0.00313 0.00530 Eigenvalues --- 0.00727 0.00962 0.01206 0.01860 0.01896 Eigenvalues --- 0.01947 0.02011 0.02035 0.02090 0.02151 Eigenvalues --- 0.02232 0.02933 0.03117 0.03394 0.04654 Eigenvalues --- 0.06464 0.06973 0.07438 0.08473 0.09547 Eigenvalues --- 0.10475 0.15570 0.15978 0.16005 0.16091 Eigenvalues --- 0.16158 0.17096 0.17991 0.22019 0.22781 Eigenvalues --- 0.22976 0.24593 0.34934 0.34982 0.35184 Eigenvalues --- 0.35482 0.36107 0.41200 0.42408 0.44631 Eigenvalues --- 0.46363 0.51577 0.653721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93447444D-06. Quartic linear search produced a step of -0.05334. Iteration 1 RMS(Cart)= 0.02183947 RMS(Int)= 0.00092457 Iteration 2 RMS(Cart)= 0.00062133 RMS(Int)= 0.00004434 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00004434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65131 0.00003 0.00000 0.00011 0.00011 2.65142 R2 2.57468 0.00007 0.00000 -0.00029 -0.00029 2.57439 R3 2.05052 0.00007 0.00000 -0.00010 -0.00010 2.05041 R4 2.66163 0.00019 -0.00001 -0.00028 -0.00028 2.66135 R5 2.05107 0.00003 0.00000 -0.00003 -0.00003 2.05105 R6 2.65761 -0.00001 0.00000 0.00009 0.00009 2.65771 R7 2.05320 0.00004 0.00000 -0.00003 -0.00004 2.05316 R8 2.65377 0.00006 0.00000 0.00003 0.00003 2.65380 R9 2.05111 0.00005 0.00000 -0.00009 -0.00010 2.05101 R10 2.57334 0.00011 -0.00001 -0.00016 -0.00017 2.57317 R11 2.05380 0.00002 -0.00001 0.00006 0.00005 2.05385 R12 4.26159 0.00007 -0.00002 -0.00044 -0.00046 4.26113 R13 5.40791 -0.00009 -0.00020 -0.00706 -0.00724 5.40067 R14 5.10942 -0.00005 -0.00006 0.00109 0.00105 5.11047 R15 5.57899 -0.00016 -0.00004 -0.00298 -0.00306 5.57594 R16 5.30005 -0.00001 0.00012 0.00817 0.00825 5.30830 R17 5.28849 0.00008 -0.00006 0.00069 0.00066 5.28915 R18 5.16483 0.00001 -0.00003 -0.00049 -0.00051 5.16432 R19 5.48294 -0.00016 0.00005 -0.00279 -0.00271 5.48022 R20 5.29522 0.00006 -0.00001 0.00328 0.00324 5.29847 R21 5.02682 0.00011 0.00000 -0.00309 -0.00309 5.02373 A1 2.13169 -0.00004 0.00000 0.00000 0.00000 2.13170 A2 2.11677 0.00005 0.00000 -0.00009 -0.00010 2.11667 A3 2.03472 -0.00002 0.00000 0.00009 0.00009 2.03481 A4 2.07541 0.00002 0.00000 -0.00010 -0.00010 2.07531 A5 2.08946 -0.00001 0.00000 0.00001 0.00001 2.08947 A6 2.11832 -0.00001 0.00000 0.00009 0.00009 2.11841 A7 2.07490 0.00000 0.00000 0.00004 0.00004 2.07494 A8 2.10341 0.00001 0.00000 -0.00003 -0.00003 2.10338 A9 2.10488 -0.00001 0.00000 -0.00002 -0.00001 2.10486 A10 2.07845 -0.00002 0.00000 0.00006 0.00006 2.07851 A11 2.12611 0.00000 0.00001 -0.00037 -0.00036 2.12574 A12 2.07863 0.00002 -0.00001 0.00031 0.00030 2.07893 A13 2.12867 0.00002 0.00000 -0.00024 -0.00024 2.12843 A14 2.10483 0.00001 -0.00001 0.00040 0.00039 2.10522 A15 2.04969 -0.00003 0.00001 -0.00016 -0.00015 2.04954 A16 2.07726 0.00001 0.00000 0.00023 0.00023 2.07749 A17 2.10723 -0.00001 0.00005 -0.00079 -0.00073 2.10649 A18 2.09852 0.00001 -0.00005 0.00053 0.00048 2.09899 A19 2.11837 0.00001 0.00037 -0.00159 -0.00142 2.11695 A20 3.08718 -0.00005 0.00013 -0.00621 -0.00604 3.08114 A21 2.07694 -0.00007 -0.00041 -0.00167 -0.00189 2.07505 A22 2.08670 0.00005 0.00005 0.00295 0.00300 2.08969 A23 2.22424 -0.00006 -0.00005 -0.00360 -0.00366 2.22058 A24 2.57424 -0.00006 0.00023 -0.00414 -0.00399 2.57025 A25 1.77054 -0.00012 0.00044 -0.00495 -0.00446 1.76608 A26 2.65953 0.00008 -0.00024 0.00850 0.00823 2.66777 A27 2.54248 -0.00009 0.00006 -0.01279 -0.01274 2.52974 A28 2.42162 -0.00006 -0.00007 -0.01217 -0.01226 2.40936 A29 2.86171 0.00004 0.00008 0.01260 0.01266 2.87437 D1 0.00178 0.00000 0.00002 0.00056 0.00058 0.00236 D2 -3.14057 0.00000 0.00001 0.00044 0.00045 -3.14012 D3 -3.13677 -0.00001 0.00001 0.00039 0.00039 -3.13638 D4 0.00406 -0.00001 0.00000 0.00027 0.00027 0.00433 D5 -0.00216 -0.00001 -0.00002 -0.00069 -0.00071 -0.00286 D6 3.11881 0.00000 0.00010 -0.00215 -0.00205 3.11676 D7 3.13653 0.00000 -0.00001 -0.00053 -0.00053 3.13600 D8 -0.02569 0.00000 0.00011 -0.00198 -0.00187 -0.02756 D9 0.00019 0.00001 0.00000 0.00013 0.00013 0.00031 D10 -3.14126 0.00000 -0.00003 -0.00054 -0.00057 3.14136 D11 -3.14063 0.00001 0.00001 0.00025 0.00026 -3.14038 D12 0.00111 0.00000 -0.00002 -0.00042 -0.00044 0.00067 D13 -0.00168 0.00000 -0.00002 -0.00065 -0.00067 -0.00235 D14 -3.14056 -0.00001 -0.00001 -0.00058 -0.00060 -3.14115 D15 3.13976 0.00000 0.00001 0.00002 0.00003 3.13979 D16 0.00089 -0.00001 0.00001 0.00009 0.00010 0.00099 D17 0.00136 0.00000 0.00002 0.00054 0.00056 0.00191 D18 -3.13782 -0.00003 0.00001 0.00047 0.00048 -3.13734 D19 3.14030 0.00001 0.00001 0.00047 0.00049 3.14079 D20 0.00113 -0.00002 0.00001 0.00040 0.00041 0.00154 D21 0.00056 0.00001 0.00000 0.00013 0.00013 0.00069 D22 -3.12051 0.00000 -0.00012 0.00160 0.00148 -3.11903 D23 3.13981 0.00004 0.00000 0.00020 0.00020 3.14001 D24 0.01874 0.00003 -0.00012 0.00167 0.00155 0.02029 D25 0.54650 -0.00006 0.00009 0.01719 0.01723 0.56373 D26 -1.63284 -0.00002 -0.01323 0.07947 0.06623 -1.56661 D27 -2.54274 0.00001 -0.00022 0.02386 0.02371 -2.51903 D28 -2.61598 -0.00005 0.00021 0.01571 0.01587 -2.60010 D29 1.48787 -0.00001 -0.01311 0.07799 0.06487 1.55274 D30 0.57797 0.00001 -0.00010 0.02238 0.02235 0.60032 D31 0.32506 -0.00013 0.00089 -0.02437 -0.02348 0.30158 D32 -0.54558 -0.00005 0.00031 -0.02176 -0.02162 -0.56721 D33 -2.76514 -0.00006 0.00057 -0.01769 -0.01698 -2.78212 D34 2.64740 0.00002 -0.00001 -0.01508 -0.01512 2.63228 D35 2.70147 -0.00004 -0.00027 0.01033 0.01015 2.71162 D36 -0.97428 0.00010 -0.00140 -0.01039 -0.01170 -0.98598 D37 -0.46627 0.00007 0.00000 -0.00789 -0.00784 -0.47411 D38 0.30795 -0.00004 0.00075 -0.00074 -0.00004 0.30792 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.105589 0.001800 NO RMS Displacement 0.021938 0.001200 NO Predicted change in Energy=-2.496246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:52:05 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980895 0.192087 -0.294144 2 6 0 0.798832 0.327015 1.090506 3 6 0 1.876994 0.774235 1.878500 4 6 0 3.100067 1.070988 1.250817 5 6 0 3.210487 0.910106 -0.139891 6 7 0 2.167207 0.477025 -0.900244 7 1 0 1.764861 0.888332 2.953145 8 1 0 0.175140 -0.144659 -0.938083 9 1 0 -0.163107 0.087670 1.532555 10 1 0 3.961484 1.418442 1.812260 11 1 0 4.145075 1.128376 -0.649943 12 47 0 2.420311 0.197350 -3.123361 13 47 0 0.237356 0.586239 -4.926451 14 47 0 2.772331 -0.291313 -5.759790 15 47 0 5.023743 -0.731016 -4.156157 16 47 0 7.424431 -1.915813 -3.607183 17 47 0 6.846648 0.465289 -2.244109 18 47 0 6.915970 2.580170 -0.634827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403071 0.000000 3 C 2.421213 1.408323 0.000000 4 C 2.765911 2.423815 1.406398 0.000000 5 C 2.347430 2.769468 2.422925 1.404331 0.000000 6 N 1.362308 2.420338 2.809622 2.418695 1.361664 7 H 3.412367 2.172030 1.086488 2.171189 3.414262 8 H 1.085033 2.174084 3.416696 3.850231 3.311038 9 H 2.157886 1.085367 2.180152 3.419737 3.854169 10 H 3.850298 3.422646 2.182770 1.085348 2.152509 11 H 3.318926 3.855994 3.415059 2.169844 1.086853 12 Ag 3.174338 4.516933 5.064248 4.512067 3.167569 13 Ag 4.708129 6.048655 7.002222 6.825595 5.644072 14 Ag 5.772020 7.155668 7.764052 7.149258 5.763563 15 Ag 5.666735 6.818854 6.970286 6.015240 4.702294 16 Ag 7.545769 8.425979 8.252462 7.156903 6.145344 17 Ag 6.187412 6.907594 6.464426 5.159287 4.224602 18 Ag 6.406569 6.743357 5.913501 4.516016 4.094469 6 7 8 9 10 6 N 0.000000 7 H 3.896109 0.000000 8 H 2.087164 4.328503 0.000000 9 H 3.391235 2.525113 2.504484 0.000000 10 H 3.385760 2.531361 4.933971 4.342976 0.000000 11 H 2.097349 4.324961 4.178999 4.940324 2.486018 12 Ag 2.254891 6.150692 3.151699 5.325753 5.312875 13 Ag 4.466161 8.031972 4.055264 6.490586 7.744154 14 Ag 4.956986 8.849961 5.478665 7.870116 7.853235 15 Ag 4.496680 7.986537 5.848826 7.741777 6.431995 16 Ag 6.378997 9.106694 7.925485 9.380916 7.244282 17 Ag 4.868601 7.281139 6.825449 7.971352 5.068215 18 Ag 5.200425 6.501522 7.277050 7.811750 4.008346 11 12 13 14 15 11 H 0.000000 12 Ag 3.155855 0.000000 13 Ag 5.818308 2.857912 0.000000 14 Ag 5.478183 2.704342 2.809029 0.000000 15 Ag 4.064841 2.950659 5.023745 2.798899 0.000000 16 Ag 5.363444 5.453509 7.723651 5.377245 2.732841 17 Ag 3.206173 4.520766 7.133885 5.434383 2.900008 18 Ag 3.128225 5.664061 8.185211 7.188909 5.190784 16 17 18 16 Ag 0.000000 17 Ag 2.803827 0.000000 18 Ag 5.413621 2.658443 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1341481 0.0763228 0.0556200 Leave Link 202 at Wed Jul 16 00:52:16 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1764.2631745834 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:52:26 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18521. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:52:43 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:52:53 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7587 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10214.7591087607 Leave Link 401 at Wed Jul 16 00:53:14 2008, MaxMem= 1009254400 cpu: 38.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84103327701 DIIS: error= 5.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84103327701 IErMin= 1 ErrMin= 5.03D-04 ErrMax= 5.03D-04 EMaxC= 1.00D-01 BMatC= 2.79D-04 BMatP= 2.79D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.62D-03 OVMax= 4.43D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84124585436 Delta-E= -0.000212577354 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84124585436 IErMin= 2 ErrMin= 7.23D-05 ErrMax= 7.23D-05 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 2.79D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-01 0.108D+01 Coeff: -0.755D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=7.71D-04 DE=-2.13D-04 OVMax= 1.23D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84124767190 Delta-E= -0.000001817535 Rises=F Damp=F DIIS: error= 9.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84124767190 IErMin= 2 ErrMin= 7.23D-05 ErrMax= 9.02D-05 EMaxC= 1.00D-01 BMatC= 4.94D-06 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-01 0.632D+00 0.418D+00 Coeff: -0.507D-01 0.632D+00 0.418D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=4.95D-04 DE=-1.82D-06 OVMax= 8.50D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84124936714 Delta-E= -0.000001695244 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84124936714 IErMin= 4 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.120D+00 0.231D+00 0.660D+00 Coeff: -0.117D-01 0.120D+00 0.231D+00 0.660D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=1.28D-04 DE=-1.70D-06 OVMax= 2.63D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84124947332 Delta-E= -0.000000106183 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84124947332 IErMin= 5 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 4.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.373D-02 0.113D+00 0.443D+00 0.443D+00 Coeff: -0.170D-02 0.373D-02 0.113D+00 0.443D+00 0.443D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=7.48D-05 DE=-1.06D-07 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84124951678 Delta-E= -0.000000043452 Rises=F Damp=F DIIS: error= 3.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84124951678 IErMin= 6 ErrMin= 3.78D-06 ErrMax= 3.78D-06 EMaxC= 1.00D-01 BMatC= 5.72D-09 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-03-0.163D-01 0.233D-01 0.106D+00 0.191D+00 0.695D+00 Coeff: 0.875D-03-0.163D-01 0.233D-01 0.106D+00 0.191D+00 0.695D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=2.09D-05 DE=-4.35D-08 OVMax= 9.44D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84124952075 Delta-E= -0.000000003977 Rises=F Damp=F DIIS: error= 6.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84124952075 IErMin= 7 ErrMin= 6.37D-07 ErrMax= 6.37D-07 EMaxC= 1.00D-01 BMatC= 9.01D-10 BMatP= 5.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-03-0.785D-02-0.571D-02-0.172D-01 0.205D-01 0.298D+00 Coeff-Com: 0.711D+00 Coeff: 0.624D-03-0.785D-02-0.571D-02-0.172D-01 0.205D-01 0.298D+00 Coeff: 0.711D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=1.43D-05 DE=-3.98D-09 OVMax= 6.81D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84124952187 Delta-E= -0.000000001122 Rises=F Damp=F DIIS: error= 3.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84124952187 IErMin= 8 ErrMin= 3.25D-07 ErrMax= 3.25D-07 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 9.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-04 0.695D-03-0.470D-02-0.238D-01-0.310D-01-0.398D-01 Coeff-Com: 0.235D+00 0.864D+00 Coeff: 0.267D-04 0.695D-03-0.470D-02-0.238D-01-0.310D-01-0.398D-01 Coeff: 0.235D+00 0.864D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=9.80D-06 DE=-1.12D-09 OVMax= 5.36D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84124952221 Delta-E= -0.000000000340 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84124952221 IErMin= 9 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 8.80D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.275D-02-0.334D-03-0.908D-02-0.250D-01-0.110D+00 Coeff-Com: -0.102D+00 0.538D+00 0.705D+00 Coeff: -0.166D-03 0.275D-02-0.334D-03-0.908D-02-0.250D-01-0.110D+00 Coeff: -0.102D+00 0.538D+00 0.705D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=6.26D-06 DE=-3.40D-10 OVMax= 2.63D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84124952233 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84124952233 IErMin=10 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 9.07D-12 BMatP= 8.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-04 0.134D-02 0.442D-03-0.171D-02-0.923D-02-0.508D-01 Coeff-Com: -0.835D-01 0.159D+00 0.355D+00 0.630D+00 Coeff: -0.906D-04 0.134D-02 0.442D-03-0.171D-02-0.923D-02-0.508D-01 Coeff: -0.835D-01 0.159D+00 0.355D+00 0.630D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=2.11D-06 DE=-1.16D-10 OVMax= 5.24D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84124952236 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84124952236 IErMin=11 ErrMin= 5.90D-08 ErrMax= 5.90D-08 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 9.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-04 0.116D-03 0.363D-03 0.131D-02 0.596D-03-0.372D-02 Coeff-Com: -0.230D-01-0.289D-01 0.438D-01 0.357D+00 0.653D+00 Coeff: -0.128D-04 0.116D-03 0.363D-03 0.131D-02 0.596D-03-0.372D-02 Coeff: -0.230D-01-0.289D-01 0.438D-01 0.357D+00 0.653D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=6.19D-07 DE=-2.50D-11 OVMax= 2.57D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84124952235 Delta-E= 0.000000000010 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1268.84124952236 IErMin=12 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 3.48D-13 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-04-0.245D-03 0.752D-04 0.923D-03 0.241D-02 0.995D-02 Coeff-Com: 0.696D-02-0.493D-01-0.586D-01 0.345D-01 0.286D+00 0.768D+00 Coeff: 0.139D-04-0.245D-03 0.752D-04 0.923D-03 0.241D-02 0.995D-02 Coeff: 0.696D-02-0.493D-01-0.586D-01 0.345D-01 0.286D+00 0.768D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.19D-09 MaxDP=3.26D-07 DE= 1.00D-11 OVMax= 7.44D-07 SCF Done: E(UB+HF-LYP) = -1268.84124952 A.U. after 12 cycles Convg = 0.6193D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246206043560D+02 PE=-6.297607101260D+03 EE= 2.639882072799D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 00:56:41 2008, MaxMem= 1009254400 cpu: 781.9 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18521. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 00:57:01 2008, MaxMem= 1009254400 cpu: 33.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 00:57:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 00:58:25 2008, MaxMem= 1009254400 cpu: 249.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.17371338D+00-5.19488417D-01 1.16915146D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141518 -0.000000294 0.000154137 2 6 -0.000130023 -0.000066282 -0.000203884 3 6 0.000195667 0.000141772 0.000102776 4 6 -0.000041274 -0.000023264 0.000051088 5 6 0.000100237 -0.000037608 0.000148463 6 7 0.000159417 -0.000006211 -0.000088139 7 1 0.000010947 -0.000000191 0.000050243 8 1 -0.000057148 -0.000057597 -0.000091872 9 1 -0.000034941 0.000004281 0.000013868 10 1 0.000055575 0.000023890 0.000043112 11 1 0.000003042 0.000064643 -0.000051886 12 47 -0.000072096 -0.000030748 -0.000229291 13 47 0.000176810 -0.000076514 -0.000070255 14 47 -0.000150397 0.000061180 0.000135125 15 47 0.000051231 -0.000022210 0.000019095 16 47 0.000046121 0.000050189 0.000073099 17 47 -0.000153154 -0.000200339 -0.000196851 18 47 -0.000018498 0.000175304 0.000141175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229291 RMS 0.000104606 Leave Link 716 at Wed Jul 16 00:58:36 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000300404 RMS 0.000076579 Search for a local minimum. Step number 49 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Trust test= 7.54D-01 RLast= 1.13D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00003 0.00071 0.00136 0.00323 0.00523 Eigenvalues --- 0.00657 0.00974 0.01132 0.01861 0.01920 Eigenvalues --- 0.01963 0.02007 0.02033 0.02089 0.02150 Eigenvalues --- 0.02212 0.02845 0.03120 0.03387 0.04586 Eigenvalues --- 0.06469 0.06924 0.07430 0.08465 0.09475 Eigenvalues --- 0.10215 0.15438 0.15986 0.16008 0.16093 Eigenvalues --- 0.16153 0.16833 0.17514 0.22017 0.22813 Eigenvalues --- 0.22904 0.24493 0.34933 0.34982 0.35184 Eigenvalues --- 0.35488 0.36023 0.41198 0.42372 0.44633 Eigenvalues --- 0.46147 0.51571 0.621881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.29796032D-06. Quartic linear search produced a step of -0.22092. Iteration 1 RMS(Cart)= 0.00656875 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00003122 RMS(Int)= 0.00001269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65142 0.00000 -0.00002 -0.00004 -0.00007 2.65135 R2 2.57439 0.00016 0.00006 0.00010 0.00017 2.57456 R3 2.05041 0.00011 0.00002 0.00005 0.00007 2.05049 R4 2.66135 0.00030 0.00006 0.00011 0.00018 2.66152 R5 2.05105 0.00003 0.00001 0.00002 0.00002 2.05107 R6 2.65771 -0.00003 -0.00002 -0.00003 -0.00005 2.65766 R7 2.05316 0.00005 0.00001 0.00002 0.00003 2.05319 R8 2.65380 0.00006 -0.00001 0.00004 0.00003 2.65383 R9 2.05101 0.00008 0.00002 0.00003 0.00006 2.05107 R10 2.57317 0.00021 0.00004 0.00002 0.00006 2.57323 R11 2.05385 0.00004 -0.00001 0.00004 0.00003 2.05388 R12 4.26113 0.00013 0.00010 0.00072 0.00082 4.26194 R13 5.40067 0.00001 0.00160 -0.00060 0.00099 5.40166 R14 5.11047 -0.00004 -0.00023 -0.00027 -0.00050 5.10996 R15 5.57594 -0.00018 0.00068 -0.00023 0.00046 5.57639 R16 5.30830 -0.00019 -0.00182 -0.00041 -0.00222 5.30608 R17 5.28915 0.00008 -0.00015 0.00046 0.00030 5.28946 R18 5.16432 0.00002 0.00011 -0.00010 0.00001 5.16433 R19 5.48022 -0.00017 0.00060 -0.00112 -0.00052 5.47970 R20 5.29847 0.00001 -0.00072 0.00021 -0.00049 5.29798 R21 5.02373 0.00021 0.00068 0.00095 0.00163 5.02536 A1 2.13170 -0.00005 0.00000 0.00000 0.00000 2.13170 A2 2.11667 0.00006 0.00002 0.00009 0.00011 2.11678 A3 2.03481 -0.00001 -0.00002 -0.00009 -0.00011 2.03470 A4 2.07531 0.00004 0.00002 0.00002 0.00004 2.07535 A5 2.08947 -0.00002 0.00000 0.00002 0.00002 2.08949 A6 2.11841 -0.00002 -0.00002 -0.00004 -0.00006 2.11835 A7 2.07494 0.00000 -0.00001 -0.00002 -0.00003 2.07491 A8 2.10338 0.00002 0.00001 0.00000 0.00001 2.10339 A9 2.10486 -0.00002 0.00000 0.00002 0.00002 2.10489 A10 2.07851 -0.00002 -0.00001 0.00000 -0.00001 2.07850 A11 2.12574 0.00001 0.00008 -0.00003 0.00005 2.12579 A12 2.07893 0.00002 -0.00007 0.00003 -0.00004 2.07889 A13 2.12843 0.00005 0.00005 0.00003 0.00009 2.12851 A14 2.10522 0.00000 -0.00009 0.00011 0.00003 2.10525 A15 2.04954 -0.00005 0.00003 -0.00015 -0.00011 2.04942 A16 2.07749 -0.00002 -0.00005 -0.00004 -0.00009 2.07739 A17 2.10649 0.00003 0.00016 -0.00039 -0.00023 2.10627 A18 2.09899 0.00000 -0.00011 0.00042 0.00032 2.09931 A19 2.11695 0.00005 0.00031 -0.00155 -0.00118 2.11577 A20 3.08114 -0.00002 0.00133 -0.00115 0.00017 3.08130 A21 2.07505 -0.00005 0.00042 0.00132 0.00169 2.07673 A22 2.08969 0.00000 -0.00066 0.00016 -0.00050 2.08919 A23 2.22058 -0.00002 0.00081 -0.00013 0.00067 2.22126 A24 2.57025 -0.00009 0.00088 0.00143 0.00232 2.57257 A25 1.76608 -0.00015 0.00099 -0.00270 -0.00172 1.76437 A26 2.66777 0.00011 -0.00182 0.00131 -0.00051 2.66726 A27 2.52974 -0.00009 0.00282 -0.00239 0.00043 2.53017 A28 2.40936 -0.00003 0.00271 0.00094 0.00365 2.41301 A29 2.87437 0.00000 -0.00280 -0.00105 -0.00384 2.87053 D1 0.00236 -0.00001 -0.00013 -0.00014 -0.00026 0.00210 D2 -3.14012 -0.00001 -0.00010 -0.00015 -0.00025 -3.14037 D3 -3.13638 -0.00001 -0.00009 -0.00016 -0.00025 -3.13663 D4 0.00433 -0.00001 -0.00006 -0.00018 -0.00024 0.00409 D5 -0.00286 0.00001 0.00016 0.00003 0.00018 -0.00268 D6 3.11676 0.00001 0.00045 -0.00017 0.00028 3.11704 D7 3.13600 0.00001 0.00012 0.00006 0.00017 3.13618 D8 -0.02756 0.00000 0.00041 -0.00014 0.00027 -0.02729 D9 0.00031 0.00000 -0.00003 0.00010 0.00007 0.00039 D10 3.14136 0.00002 0.00013 0.00014 0.00026 -3.14157 D11 -3.14038 0.00000 -0.00006 0.00012 0.00006 -3.14031 D12 0.00067 0.00001 0.00010 0.00015 0.00025 0.00092 D13 -0.00235 0.00001 0.00015 0.00003 0.00018 -0.00218 D14 -3.14115 0.00000 0.00013 -0.00009 0.00004 -3.14111 D15 3.13979 0.00000 -0.00001 -0.00001 -0.00001 3.13978 D16 0.00099 -0.00001 -0.00002 -0.00013 -0.00015 0.00084 D17 0.00191 -0.00002 -0.00012 -0.00014 -0.00026 0.00165 D18 -3.13734 -0.00003 -0.00011 -0.00056 -0.00067 -3.13801 D19 3.14079 -0.00001 -0.00011 -0.00002 -0.00013 3.14066 D20 0.00154 -0.00003 -0.00009 -0.00045 -0.00054 0.00100 D21 0.00069 0.00001 -0.00003 0.00011 0.00008 0.00077 D22 -3.11903 0.00001 -0.00033 0.00032 0.00000 -3.11903 D23 3.14001 0.00002 -0.00004 0.00052 0.00048 3.14049 D24 0.02029 0.00003 -0.00034 0.00073 0.00039 0.02068 D25 0.56373 -0.00005 -0.00381 -0.00216 -0.00595 0.55778 D26 -1.56661 -0.00002 -0.01463 0.04111 0.02649 -1.54013 D27 -2.51903 0.00000 -0.00524 -0.00079 -0.00604 -2.52508 D28 -2.60010 -0.00005 -0.00351 -0.00236 -0.00586 -2.60596 D29 1.55274 -0.00002 -0.01433 0.04090 0.02658 1.57932 D30 0.60032 0.00000 -0.00494 -0.00100 -0.00595 0.59437 D31 0.30158 -0.00014 0.00519 -0.00959 -0.00440 0.29717 D32 -0.56721 0.00000 0.00478 -0.00343 0.00140 -0.56581 D33 -2.78212 -0.00008 0.00375 -0.00818 -0.00447 -2.78659 D34 2.63228 0.00005 0.00334 -0.00202 0.00133 2.63361 D35 2.71162 -0.00006 -0.00224 0.00968 0.00741 2.71902 D36 -0.98598 0.00016 0.00258 0.00418 0.00673 -0.97924 D37 -0.47411 0.00012 0.00173 0.00469 0.00641 -0.46770 D38 0.30792 -0.00004 0.00001 0.00238 0.00240 0.31031 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021970 0.001800 NO RMS Displacement 0.006585 0.001200 NO Predicted change in Energy=-1.235267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 00:58:47 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979858 0.196195 -0.294589 2 6 0 0.796944 0.332813 1.089747 3 6 0 1.876184 0.776117 1.878646 4 6 0 3.101076 1.067451 1.252035 5 6 0 3.212168 0.905457 -0.138508 6 7 0 2.167952 0.476101 -0.899744 7 1 0 1.763457 0.891163 2.953143 8 1 0 0.173482 -0.137867 -0.939213 9 1 0 -0.166433 0.097753 1.530995 10 1 0 3.963405 1.411689 1.814114 11 1 0 4.147973 1.120163 -0.647871 12 47 0 2.421586 0.194154 -3.122953 13 47 0 0.235501 0.577746 -4.924214 14 47 0 2.769266 -0.298161 -5.759005 15 47 0 5.025186 -0.730422 -4.159410 16 47 0 7.433085 -1.904187 -3.618342 17 47 0 6.844795 0.469067 -2.246638 18 47 0 6.913242 2.575292 -0.624592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403035 0.000000 3 C 2.421292 1.408417 0.000000 4 C 2.765990 2.423852 1.406371 0.000000 5 C 2.347471 2.769447 2.422910 1.404348 0.000000 6 N 1.362397 2.420386 2.809731 2.418795 1.361696 7 H 3.412444 2.172130 1.086503 2.171192 3.414275 8 H 1.085071 2.174149 3.416853 3.850346 3.311082 9 H 2.157876 1.085379 2.180211 3.419759 3.854163 10 H 3.850404 3.422741 2.182799 1.085378 2.152525 11 H 3.318957 3.855986 3.415067 2.169888 1.086867 12 Ag 3.174623 4.517248 5.064794 4.512746 3.168262 13 Ag 4.704581 6.045075 7.000721 6.826228 5.645434 14 Ag 5.771154 7.154969 7.764366 7.150502 5.764967 15 Ag 5.670991 6.823646 6.974524 6.018162 4.704337 16 Ag 7.556658 8.438522 8.263175 7.163624 6.149756 17 Ag 6.187281 6.908440 6.465242 5.158896 4.222633 18 Ag 6.401097 6.736228 5.905522 4.508649 4.089324 6 7 8 9 10 6 N 0.000000 7 H 3.896233 0.000000 8 H 2.087205 4.328667 0.000000 9 H 3.391311 2.525169 2.504593 0.000000 10 H 3.385854 2.531424 4.934111 4.343058 0.000000 11 H 2.097317 4.325004 4.179007 4.940332 2.486046 12 Ag 2.255323 6.151253 3.151656 5.326009 5.313590 13 Ag 4.465541 8.030295 4.049220 6.485496 7.745825 14 Ag 4.957164 8.850292 5.476695 7.868874 7.855043 15 Ag 4.499434 7.991047 5.853189 7.747225 6.434206 16 Ag 6.385780 9.118284 7.937220 9.395537 7.248814 17 Ag 4.866933 7.282575 6.825258 7.972811 5.067608 18 Ag 5.196161 6.492824 7.272179 7.804265 4.000349 11 12 13 14 15 11 H 0.000000 12 Ag 3.156570 0.000000 13 Ag 5.821405 2.858435 0.000000 14 Ag 5.480526 2.704075 2.807856 0.000000 15 Ag 4.065104 2.950901 5.023675 2.799059 0.000000 16 Ag 5.363055 5.455600 7.724670 5.377078 2.732848 17 Ag 3.202005 4.517553 7.131900 5.434639 2.899732 18 Ag 3.124845 5.664504 8.189577 7.196629 5.194944 16 17 18 16 Ag 0.000000 17 Ag 2.803568 0.000000 18 Ag 5.412810 2.659305 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1341650 0.0763732 0.0555443 Leave Link 202 at Wed Jul 16 00:58:58 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1764.2180304875 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 00:59:09 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18521. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 00:59:25 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 00:59:36 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10214.8216915109 Leave Link 401 at Wed Jul 16 00:59:56 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84121381055 DIIS: error= 2.53D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84121381055 IErMin= 1 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 4.95D-05 BMatP= 4.95D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=1.25D-03 OVMax= 2.00D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84125090378 Delta-E= -0.000037093230 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125090378 IErMin= 2 ErrMin= 4.20D-05 ErrMax= 4.20D-05 EMaxC= 1.00D-01 BMatC= 7.51D-07 BMatP= 4.95D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-01 0.109D+01 Coeff: -0.896D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=1.72D-04 DE=-3.71D-05 OVMax= 3.30D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84125139828 Delta-E= -0.000000494506 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84125139828 IErMin= 3 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 3.76D-07 BMatP= 7.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-01 0.529D+00 0.519D+00 Coeff: -0.485D-01 0.529D+00 0.519D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=1.22D-04 DE=-4.95D-07 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84125148526 Delta-E= -0.000000086978 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125148526 IErMin= 4 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 3.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.103D+00 0.347D+00 0.562D+00 Coeff: -0.112D-01 0.103D+00 0.347D+00 0.562D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.95D-07 MaxDP=5.60D-05 DE=-8.70D-08 OVMax= 4.49D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84125151170 Delta-E= -0.000000026439 Rises=F Damp=F DIIS: error= 4.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125151170 IErMin= 5 ErrMin= 4.96D-06 ErrMax= 4.96D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-02 0.135D-01 0.158D+00 0.328D+00 0.503D+00 Coeff: -0.239D-02 0.135D-01 0.158D+00 0.328D+00 0.503D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.87D-07 MaxDP=1.63D-05 DE=-2.64D-08 OVMax= 2.52D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84125151499 Delta-E= -0.000000003289 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125151499 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.947D-02 0.384D-01 0.101D+00 0.292D+00 0.578D+00 Coeff: 0.423D-03-0.947D-02 0.384D-01 0.101D+00 0.292D+00 0.578D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=5.59D-06 DE=-3.29D-09 OVMax= 1.49D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84125151541 Delta-E= -0.000000000416 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125151541 IErMin= 7 ErrMin= 3.28D-07 ErrMax= 3.28D-07 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-03-0.671D-02-0.416D-02 0.303D-02 0.750D-01 0.294D+00 Coeff-Com: 0.638D+00 Coeff: 0.530D-03-0.671D-02-0.416D-02 0.303D-02 0.750D-01 0.294D+00 Coeff: 0.638D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=2.94D-06 DE=-4.16D-10 OVMax= 8.99D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84125151547 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84125151547 IErMin= 8 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 8.35D-12 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.166D-02-0.367D-02-0.503D-02 0.482D-02 0.649D-01 Coeff-Com: 0.231D+00 0.710D+00 Coeff: 0.153D-03-0.166D-02-0.367D-02-0.503D-02 0.482D-02 0.649D-01 Coeff: 0.231D+00 0.710D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=1.30D-06 DE=-6.78D-11 OVMax= 5.83D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84125151550 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125151550 IErMin= 9 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 4.88D-12 BMatP= 8.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.938D-04 0.141D-02-0.824D-03-0.461D-02-0.251D-01-0.643D-01 Coeff-Com: -0.999D-01 0.481D+00 0.712D+00 Coeff: -0.938D-04 0.141D-02-0.824D-03-0.461D-02-0.251D-01-0.643D-01 Coeff: -0.999D-01 0.481D+00 0.712D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=1.08D-06 DE=-2.86D-11 OVMax= 3.97D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84125151549 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84125151550 IErMin=10 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 5.30D-13 BMatP= 4.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-04 0.100D-02 0.409D-03-0.136D-02-0.133D-01-0.418D-01 Coeff-Com: -0.956D-01 0.101D+00 0.317D+00 0.733D+00 Coeff: -0.748D-04 0.100D-02 0.409D-03-0.136D-02-0.133D-01-0.418D-01 Coeff: -0.956D-01 0.101D+00 0.317D+00 0.733D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=6.01D-07 DE= 8.64D-12 OVMax= 1.75D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84125151550 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1268.84125151550 IErMin=11 ErrMin= 1.39D-08 ErrMax= 1.39D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 5.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-04 0.306D-03 0.346D-03-0.496D-04-0.320D-02-0.117D-01 Coeff-Com: -0.331D-01-0.167D-01 0.545D-01 0.384D+00 0.626D+00 Coeff: -0.249D-04 0.306D-03 0.346D-03-0.496D-04-0.320D-02-0.117D-01 Coeff: -0.331D-01-0.167D-01 0.545D-01 0.384D+00 0.626D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=1.50D-07 DE=-3.18D-12 OVMax= 6.17D-07 SCF Done: E(UB+HF-LYP) = -1268.84125152 A.U. after 11 cycles Convg = 0.3385D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246201374313D+02 PE=-6.297515257437D+03 EE= 2.639835838003D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:03:11 2008, MaxMem= 1009254400 cpu: 730.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18521. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:03:30 2008, MaxMem= 1009254400 cpu: 33.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:03:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:04:55 2008, MaxMem= 1009254400 cpu: 252.4 (Enter /share/apps//g03/l716.exe) Dipole =-2.17110119D+00-5.18842114D-01 1.16587430D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104815 0.000008938 0.000088625 2 6 -0.000099056 -0.000049166 -0.000141806 3 6 0.000149444 0.000098564 0.000074959 4 6 -0.000029994 -0.000014007 0.000042811 5 6 0.000068069 -0.000050606 0.000096719 6 7 0.000136078 -0.000015125 -0.000051880 7 1 0.000006486 0.000005768 0.000038662 8 1 -0.000043388 -0.000044606 -0.000071444 9 1 -0.000027537 0.000001463 0.000009240 10 1 0.000040280 0.000025739 0.000032084 11 1 0.000000703 0.000063284 -0.000033001 12 47 -0.000072753 -0.000024405 -0.000165765 13 47 0.000131491 -0.000061804 -0.000052748 14 47 -0.000093620 0.000046324 0.000104917 15 47 0.000032099 -0.000020873 0.000012370 16 47 0.000043058 0.000041597 0.000065295 17 47 -0.000131741 -0.000135985 -0.000135763 18 47 -0.000004803 0.000124900 0.000086725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165765 RMS 0.000076462 Leave Link 716 at Wed Jul 16 01:05:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227581 RMS 0.000055799 Search for a local minimum. Step number 50 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Trust test= 1.61D+00 RLast= 4.24D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00004 0.00067 0.00153 0.00320 0.00488 Eigenvalues --- 0.00663 0.00920 0.01097 0.01853 0.01919 Eigenvalues --- 0.01969 0.02007 0.02036 0.02106 0.02149 Eigenvalues --- 0.02197 0.02426 0.03126 0.03372 0.04360 Eigenvalues --- 0.05191 0.06828 0.07409 0.08334 0.08490 Eigenvalues --- 0.09751 0.11666 0.15800 0.15995 0.16010 Eigenvalues --- 0.16094 0.16158 0.17681 0.22015 0.22425 Eigenvalues --- 0.22906 0.24435 0.34931 0.34982 0.35184 Eigenvalues --- 0.35473 0.35837 0.41199 0.42292 0.44373 Eigenvalues --- 0.45688 0.51291 0.558391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.75931039D-06. Quartic linear search produced a step of 1.40964. Iteration 1 RMS(Cart)= 0.02061967 RMS(Int)= 0.00085252 Iteration 2 RMS(Cart)= 0.00057309 RMS(Int)= 0.00005059 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00005059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65135 0.00001 -0.00009 -0.00003 -0.00012 2.65123 R2 2.57456 0.00011 0.00024 0.00024 0.00048 2.57504 R3 2.05049 0.00009 0.00010 0.00020 0.00031 2.05080 R4 2.66152 0.00023 0.00025 0.00044 0.00069 2.66221 R5 2.05107 0.00003 0.00003 0.00007 0.00010 2.05117 R6 2.65766 -0.00002 -0.00007 -0.00007 -0.00014 2.65751 R7 2.05319 0.00004 0.00004 0.00009 0.00013 2.05332 R8 2.65383 0.00005 0.00004 0.00012 0.00016 2.65400 R9 2.05107 0.00006 0.00008 0.00012 0.00020 2.05126 R10 2.57323 0.00015 0.00008 0.00021 0.00030 2.57353 R11 2.05388 0.00003 0.00004 0.00013 0.00017 2.05405 R12 4.26194 0.00009 0.00115 0.00128 0.00244 4.26438 R13 5.40166 0.00001 0.00139 -0.00214 -0.00071 5.40095 R14 5.10996 -0.00003 -0.00071 0.00040 -0.00034 5.10962 R15 5.57639 -0.00014 0.00064 0.00026 0.00088 5.57727 R16 5.30608 -0.00014 -0.00313 -0.00280 -0.00597 5.30011 R17 5.28946 0.00005 0.00043 0.00219 0.00267 5.29213 R18 5.16433 0.00002 0.00002 0.00137 0.00140 5.16574 R19 5.47970 -0.00013 -0.00074 -0.00683 -0.00755 5.47215 R20 5.29798 0.00001 -0.00069 0.00080 0.00008 5.29806 R21 5.02536 0.00014 0.00230 0.00204 0.00434 5.02970 A1 2.13170 -0.00004 0.00000 -0.00006 -0.00006 2.13164 A2 2.11678 0.00005 0.00015 0.00011 0.00026 2.11704 A3 2.03470 -0.00001 -0.00016 -0.00005 -0.00020 2.03450 A4 2.07535 0.00003 0.00006 0.00009 0.00015 2.07550 A5 2.08949 -0.00001 0.00003 0.00002 0.00004 2.08954 A6 2.11835 -0.00002 -0.00009 -0.00011 -0.00019 2.11815 A7 2.07491 0.00000 -0.00004 -0.00005 -0.00009 2.07482 A8 2.10339 0.00001 0.00001 0.00006 0.00007 2.10346 A9 2.10489 -0.00002 0.00003 -0.00002 0.00002 2.10490 A10 2.07850 -0.00002 -0.00001 -0.00003 -0.00004 2.07846 A11 2.12579 0.00001 0.00007 -0.00008 -0.00001 2.12578 A12 2.07889 0.00001 -0.00005 0.00011 0.00005 2.07894 A13 2.12851 0.00004 0.00012 0.00012 0.00024 2.12875 A14 2.10525 -0.00001 0.00004 0.00025 0.00029 2.10554 A15 2.04942 -0.00003 -0.00016 -0.00037 -0.00053 2.04889 A16 2.07739 -0.00001 -0.00013 -0.00007 -0.00020 2.07719 A17 2.10627 0.00000 -0.00032 0.00021 -0.00011 2.10616 A18 2.09931 0.00001 0.00045 -0.00019 0.00025 2.09957 A19 2.11577 0.00004 -0.00166 0.00618 0.00431 2.12008 A20 3.08130 -0.00002 0.00023 -0.00922 -0.00900 3.07230 A21 2.07673 -0.00004 0.00238 -0.00618 -0.00357 2.07317 A22 2.08919 0.00000 -0.00071 0.00000 -0.00074 2.08845 A23 2.22126 -0.00001 0.00095 -0.00045 0.00045 2.22171 A24 2.57257 -0.00008 0.00327 -0.00382 -0.00072 2.57185 A25 1.76437 -0.00010 -0.00242 -0.00323 -0.00561 1.75876 A26 2.66726 0.00009 -0.00071 0.00917 0.00838 2.67564 A27 2.53017 -0.00007 0.00060 -0.01456 -0.01398 2.51619 A28 2.41301 -0.00001 0.00515 -0.01097 -0.00583 2.40718 A29 2.87053 -0.00002 -0.00542 0.01011 0.00468 2.87520 D1 0.00210 -0.00001 -0.00037 -0.00035 -0.00072 0.00138 D2 -3.14037 -0.00001 -0.00035 -0.00024 -0.00059 -3.14096 D3 -3.13663 -0.00001 -0.00035 -0.00048 -0.00084 -3.13747 D4 0.00409 -0.00001 -0.00034 -0.00037 -0.00071 0.00338 D5 -0.00268 0.00000 0.00026 -0.00005 0.00020 -0.00247 D6 3.11704 0.00000 0.00039 -0.00318 -0.00279 3.11425 D7 3.13618 0.00000 0.00024 0.00007 0.00032 3.13649 D8 -0.02729 0.00000 0.00038 -0.00306 -0.00268 -0.02997 D9 0.00039 0.00000 0.00010 0.00032 0.00042 0.00081 D10 -3.14157 0.00001 0.00037 0.00060 0.00097 -3.14059 D11 -3.14031 0.00000 0.00009 0.00020 0.00029 -3.14002 D12 0.00092 0.00001 0.00035 0.00049 0.00084 0.00176 D13 -0.00218 0.00001 0.00025 0.00010 0.00034 -0.00183 D14 -3.14111 0.00000 0.00006 -0.00024 -0.00018 -3.14129 D15 3.13978 0.00000 -0.00002 -0.00019 -0.00021 3.13957 D16 0.00084 -0.00001 -0.00021 -0.00052 -0.00073 0.00011 D17 0.00165 -0.00001 -0.00037 -0.00051 -0.00089 0.00076 D18 -3.13801 -0.00003 -0.00094 -0.00162 -0.00257 -3.14058 D19 3.14066 0.00000 -0.00019 -0.00019 -0.00038 3.14028 D20 0.00100 -0.00002 -0.00076 -0.00130 -0.00206 -0.00106 D21 0.00077 0.00001 0.00012 0.00049 0.00061 0.00138 D22 -3.11903 0.00001 -0.00001 0.00361 0.00360 -3.11544 D23 3.14049 0.00003 0.00067 0.00157 0.00224 -3.14045 D24 0.02068 0.00003 0.00055 0.00468 0.00523 0.02591 D25 0.55778 -0.00004 -0.00839 0.01971 0.01128 0.56906 D26 -1.54013 -0.00002 0.03734 0.00232 0.03964 -1.50049 D27 -2.52508 0.00000 -0.00852 0.01979 0.01133 -2.51374 D28 -2.60596 -0.00004 -0.00826 0.01655 0.00824 -2.59772 D29 1.57932 -0.00002 0.03747 -0.00085 0.03660 1.61592 D30 0.59437 0.00000 -0.00839 0.01662 0.00829 0.60266 D31 0.29717 -0.00010 -0.00621 -0.02610 -0.03229 0.26488 D32 -0.56581 -0.00003 0.00197 -0.02594 -0.02410 -0.58990 D33 -2.78659 -0.00007 -0.00630 -0.02625 -0.03242 -2.81901 D34 2.63361 0.00001 0.00188 -0.02609 -0.02423 2.60938 D35 2.71902 -0.00005 0.01044 0.02024 0.03081 2.74983 D36 -0.97924 0.00010 0.00949 -0.00809 0.00147 -0.97777 D37 -0.46770 0.00005 0.00904 -0.00504 0.00404 -0.46366 D38 0.31031 -0.00004 0.00338 0.00577 0.00911 0.31942 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.092958 0.001800 NO RMS Displacement 0.020619 0.001200 NO Predicted change in Energy=-4.368295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:05:17 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980105 0.199879 -0.294578 2 6 0 0.797521 0.330434 1.090322 3 6 0 1.878505 0.765818 1.881892 4 6 0 3.104421 1.055985 1.256913 5 6 0 3.214862 0.901232 -0.134593 6 7 0 2.169372 0.479015 -0.898353 7 1 0 1.766239 0.875168 2.957102 8 1 0 0.172815 -0.128688 -0.941152 9 1 0 -0.166815 0.096821 1.530372 10 1 0 3.967971 1.394358 1.820876 11 1 0 4.150703 1.117436 -0.643444 12 47 0 2.423933 0.201622 -3.123337 13 47 0 0.254284 0.617242 -4.936726 14 47 0 2.771431 -0.310026 -5.755545 15 47 0 5.021463 -0.753766 -4.148341 16 47 0 7.430451 -1.917330 -3.586724 17 47 0 6.835644 0.478307 -2.257299 18 47 0 6.885820 2.617017 -0.673783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402971 0.000000 3 C 2.421658 1.408782 0.000000 4 C 2.766362 2.424038 1.406295 0.000000 5 C 2.347686 2.769434 2.422891 1.404434 0.000000 6 N 1.362651 2.420512 2.810093 2.419170 1.361854 7 H 3.412835 2.172560 1.086572 2.171191 3.414348 8 H 1.085234 2.174382 3.417470 3.850877 3.311393 9 H 2.157890 1.085432 2.180471 3.419906 3.854208 10 H 3.850879 3.423068 2.182809 1.085482 2.152721 11 H 3.319083 3.856053 3.415237 2.170216 1.086955 12 Ag 3.175929 4.518488 5.066373 4.514376 3.169797 13 Ag 4.717049 6.058274 7.010972 6.832053 5.648553 14 Ag 5.769837 7.153489 7.764355 7.152024 5.767051 15 Ag 5.665113 6.816214 6.967858 6.013903 4.702446 16 Ag 7.545049 8.421577 8.241915 7.142546 6.134549 17 Ag 6.182001 6.905604 6.464426 5.158045 4.218390 18 Ag 6.392482 6.738539 5.918751 4.523648 4.087857 6 7 8 9 10 6 N 0.000000 7 H 3.896664 0.000000 8 H 2.087433 4.329332 0.000000 9 H 3.391540 2.525486 2.504922 0.000000 10 H 3.386299 2.531441 4.934743 4.343323 0.000000 11 H 2.097197 4.325309 4.179121 4.940454 2.486554 12 Ag 2.256613 6.152883 3.152550 5.327285 5.315254 13 Ag 4.471591 8.041459 4.065423 6.501655 7.749876 14 Ag 4.957558 8.850160 5.473945 7.866601 7.857404 15 Ag 4.496287 7.983561 5.846895 7.738831 6.430851 16 Ag 6.375638 9.094120 7.929160 9.378695 7.224831 17 Ag 4.860127 7.283293 6.818650 7.970346 5.068946 18 Ag 5.183278 6.513638 7.257743 7.807006 4.028903 11 12 13 14 15 11 H 0.000000 12 Ag 3.157582 0.000000 13 Ag 5.819326 2.858058 0.000000 14 Ag 5.483942 2.703897 2.804696 0.000000 15 Ag 4.067423 2.951367 5.022670 2.800474 0.000000 16 Ag 5.350650 5.456181 7.729420 5.384578 2.733591 17 Ag 3.197175 4.504418 7.107246 5.420058 2.895738 18 Ag 3.119380 5.634083 8.133207 7.163804 5.187540 16 17 18 16 Ag 0.000000 17 Ag 2.803612 0.000000 18 Ag 5.416840 2.661602 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1335872 0.0766166 0.0559262 Leave Link 202 at Wed Jul 16 01:05:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1765.0295825815 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:05:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:05:55 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:06:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10213.6244195581 Leave Link 401 at Wed Jul 16 01:06:26 2008, MaxMem= 1009254400 cpu: 38.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84109912261 DIIS: error= 3.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84109912261 IErMin= 1 ErrMin= 3.64D-04 ErrMax= 3.64D-04 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=3.51D-03 OVMax= 3.92D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84125230401 Delta-E= -0.000153181395 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125230401 IErMin= 2 ErrMin= 5.25D-05 ErrMax= 5.25D-05 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 1.88D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D-01 0.107D+01 Coeff: -0.665D-01 0.107D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=6.85D-04 DE=-1.53D-04 OVMax= 1.38D-03 Cycle 3 Pass 1 IDiag 1: E= -1268.84125329487 Delta-E= -0.000000990866 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84125329487 IErMin= 2 ErrMin= 5.25D-05 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 5.37D-06 BMatP= 3.19D-06 IDIUse=3 WtCom= 4.82D-01 WtEn= 5.18D-01 Coeff-Com: -0.504D-01 0.658D+00 0.392D+00 Coeff-En: 0.000D+00 0.294D+00 0.706D+00 Coeff: -0.243D-01 0.470D+00 0.554D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=6.66D-04 DE=-9.91D-07 OVMax= 1.12D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84125430735 Delta-E= -0.000001012478 Rises=F Damp=F DIIS: error= 9.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125430735 IErMin= 2 ErrMin= 5.25D-05 ErrMax= 9.37D-05 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 3.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.156D+00 0.410D+00 0.449D+00 Coeff: -0.149D-01 0.156D+00 0.410D+00 0.449D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.08D-06 MaxDP=2.57D-04 DE=-1.01D-06 OVMax= 2.84D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84125520204 Delta-E= -0.000000894692 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125520204 IErMin= 5 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02-0.340D-02 0.195D+00 0.271D+00 0.539D+00 Coeff: -0.166D-02-0.340D-02 0.195D+00 0.271D+00 0.539D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=8.76D-05 DE=-8.95D-07 OVMax= 1.35D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84125523505 Delta-E= -0.000000033004 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125523505 IErMin= 6 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 8.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.880D-03-0.210D-01 0.608D-01 0.959D-01 0.291D+00 0.572D+00 Coeff: 0.880D-03-0.210D-01 0.608D-01 0.959D-01 0.291D+00 0.572D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.40D-07 MaxDP=1.98D-05 DE=-3.30D-08 OVMax= 8.87D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84125523876 Delta-E= -0.000000003711 Rises=F Damp=F DIIS: error= 5.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125523876 IErMin= 7 ErrMin= 5.08D-07 ErrMax= 5.08D-07 EMaxC= 1.00D-01 BMatC= 7.84D-10 BMatP= 8.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-03-0.808D-02-0.828D-02-0.687D-02 0.310D-01 0.242D+00 Coeff-Com: 0.750D+00 Coeff: 0.606D-03-0.808D-02-0.828D-02-0.687D-02 0.310D-01 0.242D+00 Coeff: 0.750D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=1.15D-05 DE=-3.71D-09 OVMax= 5.18D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84125523948 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84125523948 IErMin= 8 ErrMin= 2.70D-07 ErrMax= 2.70D-07 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 7.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.132D-02-0.104D-01-0.142D-01-0.226D-01 0.462D-01 Coeff-Com: 0.340D+00 0.662D+00 Coeff: 0.186D-03-0.132D-02-0.104D-01-0.142D-01-0.226D-01 0.462D-01 Coeff: 0.340D+00 0.662D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=9.17D-06 DE=-7.19D-10 OVMax= 2.48D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84125523965 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125523965 IErMin= 9 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.227D-02-0.308D-02-0.631D-02-0.250D-01-0.547D-01 Coeff-Com: -0.866D-01 0.395D+00 0.778D+00 Coeff: -0.111D-03 0.227D-02-0.308D-02-0.631D-02-0.250D-01-0.547D-01 Coeff: -0.866D-01 0.395D+00 0.778D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=5.24D-06 DE=-1.76D-10 OVMax= 2.29D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84125523973 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 6.72D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84125523973 IErMin=10 ErrMin= 6.72D-08 ErrMax= 6.72D-08 EMaxC= 1.00D-01 BMatC= 5.44D-12 BMatP= 5.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-04 0.115D-02 0.166D-03-0.722D-03-0.733D-02-0.302D-01 Coeff-Com: -0.845D-01 0.893D-01 0.317D+00 0.715D+00 Coeff: -0.733D-04 0.115D-02 0.166D-03-0.722D-03-0.733D-02-0.302D-01 Coeff: -0.845D-01 0.893D-01 0.317D+00 0.715D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=2.22D-06 DE=-7.19D-11 OVMax= 6.41D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84125523973 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84125523973 IErMin=11 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 5.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-05-0.637D-04 0.983D-03 0.142D-02 0.321D-02 0.791D-03 Coeff-Com: -0.169D-01-0.607D-01-0.455D-01 0.358D+00 0.759D+00 Coeff: -0.576D-05-0.637D-04 0.983D-03 0.142D-02 0.321D-02 0.791D-03 Coeff: -0.169D-01-0.607D-01-0.455D-01 0.358D+00 0.759D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=9.39D-07 DE=-3.64D-12 OVMax= 3.91D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84125523973 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84125523973 IErMin=12 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D-01 BMatC= 4.53D-13 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-04-0.333D-03 0.435D-03 0.834D-03 0.331D-02 0.869D-02 Coeff-Com: 0.122D-01-0.554D-01-0.100D+00-0.277D-01 0.384D+00 0.775D+00 Coeff: 0.162D-04-0.333D-03 0.435D-03 0.834D-03 0.331D-02 0.869D-02 Coeff: 0.122D-01-0.554D-01-0.100D+00-0.277D-01 0.384D+00 0.775D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.96D-09 MaxDP=5.88D-07 DE=-2.73D-12 OVMax= 1.22D-06 SCF Done: E(UB+HF-LYP) = -1268.84125524 A.U. after 12 cycles Convg = 0.9960D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246178487178D+02 PE=-6.299143044422D+03 EE= 2.640654357883D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:09:54 2008, MaxMem= 1009254400 cpu: 784.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18522. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:10:14 2008, MaxMem= 1009254400 cpu: 33.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:10:25 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:11:39 2008, MaxMem= 1009254400 cpu: 252.0 (Enter /share/apps//g03/l716.exe) Dipole =-2.16984790D+00-5.34294839D-01 1.18137193D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019622 0.000023961 -0.000072687 2 6 0.000031399 0.000015721 0.000060135 3 6 -0.000046240 -0.000051244 -0.000031263 4 6 0.000009252 0.000027493 0.000000490 5 6 -0.000010712 -0.000030126 -0.000062191 6 7 0.000116909 0.000001217 0.000061107 7 1 -0.000016622 0.000021598 -0.000015652 8 1 0.000021122 0.000002117 0.000015924 9 1 0.000004988 -0.000001780 -0.000003371 10 1 -0.000031738 0.000017337 -0.000004001 11 1 -0.000013791 0.000019826 -0.000005555 12 47 -0.000057906 -0.000022785 0.000021304 13 47 -0.000017174 -0.000017646 -0.000002127 14 47 0.000110819 -0.000013265 0.000051702 15 47 -0.000053210 -0.000057966 -0.000098217 16 47 0.000007082 0.000043328 0.000055376 17 47 -0.000078986 0.000125146 0.000080151 18 47 0.000005185 -0.000102933 -0.000051124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125146 RMS 0.000048323 Leave Link 716 at Wed Jul 16 01:11:49 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122878 RMS 0.000038969 Search for a local minimum. Step number 51 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Trust test= 8.53D-01 RLast= 9.10D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00004 0.00068 0.00120 0.00323 0.00490 Eigenvalues --- 0.00846 0.00926 0.01176 0.01850 0.01930 Eigenvalues --- 0.01989 0.02019 0.02046 0.02143 0.02154 Eigenvalues --- 0.02176 0.02418 0.03129 0.03400 0.04218 Eigenvalues --- 0.04957 0.06891 0.07409 0.08224 0.08458 Eigenvalues --- 0.09731 0.12112 0.15821 0.16001 0.16029 Eigenvalues --- 0.16095 0.16159 0.18004 0.22017 0.22415 Eigenvalues --- 0.22989 0.24449 0.34932 0.34982 0.35184 Eigenvalues --- 0.35475 0.35865 0.41203 0.42312 0.44463 Eigenvalues --- 0.45702 0.51366 0.563671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.80419501D-06. Quartic linear search produced a step of -0.14691. Iteration 1 RMS(Cart)= 0.00911296 RMS(Int)= 0.00005000 Iteration 2 RMS(Cart)= 0.00011100 RMS(Int)= 0.00001650 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65123 0.00001 0.00002 0.00000 0.00002 2.65125 R2 2.57504 -0.00005 -0.00007 0.00012 0.00005 2.57508 R3 2.05080 -0.00003 -0.00005 0.00008 0.00004 2.05083 R4 2.66221 -0.00007 -0.00010 0.00019 0.00009 2.66230 R5 2.05117 -0.00001 -0.00001 0.00003 0.00002 2.05119 R6 2.65751 0.00001 0.00002 -0.00005 -0.00003 2.65749 R7 2.05332 -0.00001 -0.00002 0.00004 0.00002 2.05335 R8 2.65400 0.00001 -0.00002 0.00007 0.00005 2.65405 R9 2.05126 -0.00002 -0.00003 0.00007 0.00004 2.05131 R10 2.57353 -0.00006 -0.00004 0.00000 -0.00005 2.57349 R11 2.05405 0.00000 -0.00002 -0.00003 -0.00005 2.05400 R12 4.26438 -0.00004 -0.00036 0.00061 0.00026 4.26464 R13 5.40095 0.00001 0.00010 -0.00392 -0.00381 5.39714 R14 5.10962 0.00001 0.00005 -0.00095 -0.00090 5.10872 R15 5.57727 -0.00012 -0.00013 -0.00005 -0.00018 5.57709 R16 5.30011 0.00001 0.00088 0.00093 0.00180 5.30191 R17 5.29213 -0.00003 -0.00039 0.00005 -0.00034 5.29179 R18 5.16574 -0.00002 -0.00021 0.00003 -0.00018 5.16556 R19 5.47215 -0.00002 0.00111 -0.00134 -0.00024 5.47191 R20 5.29806 0.00000 -0.00001 -0.00022 -0.00022 5.29784 R21 5.02970 -0.00012 -0.00064 0.00094 0.00030 5.03000 A1 2.13164 0.00000 0.00001 -0.00005 -0.00005 2.13159 A2 2.11704 0.00000 -0.00004 0.00016 0.00012 2.11716 A3 2.03450 0.00000 0.00003 -0.00011 -0.00008 2.03442 A4 2.07550 -0.00001 -0.00002 0.00003 0.00001 2.07551 A5 2.08954 0.00001 -0.00001 0.00003 0.00002 2.08956 A6 2.11815 0.00000 0.00003 -0.00006 -0.00003 2.11812 A7 2.07482 0.00001 0.00001 0.00000 0.00001 2.07484 A8 2.10346 -0.00001 -0.00001 0.00000 -0.00001 2.10345 A9 2.10490 0.00000 0.00000 0.00000 0.00000 2.10490 A10 2.07846 0.00000 0.00001 -0.00005 -0.00004 2.07842 A11 2.12578 -0.00001 0.00000 0.00007 0.00007 2.12585 A12 2.07894 0.00001 -0.00001 -0.00002 -0.00002 2.07892 A13 2.12875 -0.00002 -0.00004 0.00008 0.00005 2.12880 A14 2.10554 0.00002 -0.00004 -0.00003 -0.00007 2.10547 A15 2.04889 0.00001 0.00008 -0.00005 0.00003 2.04892 A16 2.07719 0.00003 0.00003 -0.00001 0.00002 2.07721 A17 2.10616 -0.00001 0.00002 -0.00039 -0.00037 2.10579 A18 2.09957 -0.00001 -0.00004 0.00042 0.00039 2.09995 A19 2.12008 -0.00002 -0.00063 0.00276 0.00211 2.12219 A20 3.07230 0.00003 0.00132 -0.00069 0.00056 3.07286 A21 2.07317 0.00001 0.00052 -0.00368 -0.00314 2.07002 A22 2.08845 0.00001 0.00011 0.00090 0.00101 2.08946 A23 2.22171 -0.00002 -0.00007 -0.00077 -0.00084 2.22087 A24 2.57185 -0.00007 0.00011 0.00585 0.00599 2.57784 A25 1.75876 -0.00012 0.00082 -0.00014 0.00069 1.75945 A26 2.67564 0.00008 -0.00123 -0.00183 -0.00309 2.67255 A27 2.51619 -0.00006 0.00205 -0.00134 0.00073 2.51692 A28 2.40718 0.00007 0.00086 0.00736 0.00822 2.41540 A29 2.87520 -0.00007 -0.00069 -0.00768 -0.00837 2.86683 D1 0.00138 0.00001 0.00011 -0.00008 0.00003 0.00140 D2 -3.14096 0.00000 0.00009 -0.00015 -0.00006 -3.14103 D3 -3.13747 0.00000 0.00012 -0.00017 -0.00004 -3.13751 D4 0.00338 0.00000 0.00010 -0.00024 -0.00013 0.00324 D5 -0.00247 -0.00001 -0.00003 -0.00006 -0.00009 -0.00257 D6 3.11425 0.00000 0.00041 0.00108 0.00149 3.11574 D7 3.13649 -0.00001 -0.00005 0.00002 -0.00003 3.13647 D8 -0.02997 0.00000 0.00039 0.00117 0.00156 -0.02841 D9 0.00081 0.00000 -0.00006 0.00011 0.00004 0.00085 D10 -3.14059 -0.00001 -0.00014 -0.00008 -0.00022 -3.14082 D11 -3.14002 0.00001 -0.00004 0.00018 0.00013 -3.13989 D12 0.00176 -0.00001 -0.00012 -0.00001 -0.00013 0.00163 D13 -0.00183 -0.00001 -0.00005 0.00000 -0.00005 -0.00188 D14 -3.14129 -0.00001 0.00003 -0.00030 -0.00027 -3.14157 D15 3.13957 0.00000 0.00003 0.00019 0.00022 3.13979 D16 0.00011 0.00000 0.00011 -0.00011 -0.00001 0.00010 D17 0.00076 0.00001 0.00013 -0.00015 -0.00002 0.00074 D18 -3.14058 -0.00001 0.00038 -0.00087 -0.00050 -3.14107 D19 3.14028 0.00001 0.00006 0.00015 0.00020 3.14048 D20 -0.00106 0.00000 0.00030 -0.00058 -0.00028 -0.00133 D21 0.00138 0.00000 -0.00009 0.00018 0.00009 0.00147 D22 -3.11544 -0.00001 -0.00053 -0.00095 -0.00148 -3.11692 D23 -3.14045 0.00002 -0.00033 0.00088 0.00055 -3.13990 D24 0.02591 0.00001 -0.00077 -0.00025 -0.00102 0.02489 D25 0.56906 0.00000 -0.00166 -0.00515 -0.00679 0.56227 D26 -1.50049 -0.00002 -0.00582 -0.05833 -0.06416 -1.56464 D27 -2.51374 0.00003 -0.00166 -0.00457 -0.00625 -2.52000 D28 -2.59772 0.00001 -0.00121 -0.00400 -0.00519 -2.60291 D29 1.61592 -0.00001 -0.00538 -0.05718 -0.06255 1.55336 D30 0.60266 0.00004 -0.00122 -0.00341 -0.00465 0.59801 D31 0.26488 -0.00008 0.00474 -0.00653 -0.00182 0.26307 D32 -0.58990 0.00006 0.00354 -0.00001 0.00358 -0.58633 D33 -2.81901 -0.00005 0.00476 -0.00602 -0.00133 -2.82034 D34 2.60938 0.00010 0.00356 0.00049 0.00406 2.61345 D35 2.74983 -0.00004 -0.00453 0.01312 0.00852 2.75836 D36 -0.97777 0.00008 -0.00022 -0.00392 -0.00416 -0.98193 D37 -0.46366 0.00009 -0.00059 0.01107 0.01047 -0.45319 D38 0.31942 -0.00002 -0.00134 0.01192 0.01059 0.33002 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.052716 0.001800 NO RMS Displacement 0.009163 0.001200 NO Predicted change in Energy=-1.593932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:12:01 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979048 0.202034 -0.294676 2 6 0 0.798186 0.335297 1.090203 3 6 0 1.881099 0.769211 1.880028 4 6 0 3.107111 1.055290 1.253386 5 6 0 3.215740 0.897989 -0.138004 6 7 0 2.168473 0.477144 -0.900042 7 1 0 1.770106 0.880779 2.955155 8 1 0 0.170351 -0.125549 -0.940023 9 1 0 -0.166326 0.104944 1.531608 10 1 0 3.972058 1.392619 1.815878 11 1 0 4.151476 1.111467 -0.648139 12 47 0 2.418556 0.197997 -3.125452 13 47 0 0.248207 0.602424 -4.937359 14 47 0 2.771172 -0.311099 -5.756985 15 47 0 5.019594 -0.751361 -4.146883 16 47 0 7.436993 -1.902698 -3.596796 17 47 0 6.829609 0.481272 -2.252411 18 47 0 6.887272 2.602762 -0.645887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402983 0.000000 3 C 2.421719 1.408830 0.000000 4 C 2.766441 2.424078 1.406281 0.000000 5 C 2.347699 2.769419 2.422871 1.404461 0.000000 6 N 1.362675 2.420513 2.810102 2.419204 1.361830 7 H 3.412897 2.172607 1.086585 2.171188 3.414351 8 H 1.085253 2.174483 3.417592 3.850972 3.311383 9 H 2.157921 1.085442 2.180503 3.419935 3.854205 10 H 3.850979 3.423156 2.182857 1.085505 2.152750 11 H 3.319081 3.856011 3.415169 2.170173 1.086928 12 Ag 3.175767 4.518429 5.066554 4.514785 3.170226 13 Ag 4.716878 6.058493 7.012197 6.834014 5.650435 14 Ag 5.771640 7.155033 7.764230 7.150187 5.764762 15 Ag 5.663433 6.813823 6.963185 6.007037 4.695248 16 Ag 7.552413 8.429136 8.246372 7.142957 6.134009 17 Ag 6.175740 6.897278 6.453504 5.145591 4.207662 18 Ag 6.387014 6.725501 5.899485 4.504611 4.079748 6 7 8 9 10 6 N 0.000000 7 H 3.896686 0.000000 8 H 2.087422 4.329471 0.000000 9 H 3.391569 2.525504 2.505082 0.000000 10 H 3.386331 2.531507 4.934856 4.343402 0.000000 11 H 2.097170 4.325259 4.179086 4.940425 2.486487 12 Ag 2.256749 6.153086 3.152018 5.327146 5.315754 13 Ag 4.472476 8.042725 4.063829 6.501297 7.752270 14 Ag 4.957264 8.850090 5.477392 7.869281 7.854492 15 Ag 4.492226 7.978847 5.847286 7.737719 6.422500 16 Ag 6.379140 9.098869 7.938563 9.388376 7.222321 17 Ag 4.853361 7.271653 6.814420 7.962633 5.054417 18 Ag 5.181690 6.489847 7.255841 7.793190 4.002899 11 12 13 14 15 11 H 0.000000 12 Ag 3.158246 0.000000 13 Ag 5.821687 2.856043 0.000000 14 Ag 5.479894 2.703420 2.805648 0.000000 15 Ag 4.057705 2.951271 5.022322 2.800296 0.000000 16 Ag 5.345502 5.460750 7.729902 5.382331 2.733494 17 Ag 3.184845 4.505533 7.109041 5.420406 2.895611 18 Ag 3.115854 5.648058 8.154463 7.180264 5.195704 16 17 18 16 Ag 0.000000 17 Ag 2.803497 0.000000 18 Ag 5.413800 2.661760 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1338675 0.0765757 0.0557799 Leave Link 202 at Wed Jul 16 01:12:12 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1765.1453433892 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:12:23 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18525. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:12:39 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:12:50 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10213.7078236052 Leave Link 401 at Wed Jul 16 01:13:11 2008, MaxMem= 1009254400 cpu: 38.3 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122176062 DIIS: error= 1.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122176062 IErMin= 1 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 4.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.19D-05 MaxDP=1.52D-03 OVMax= 1.67D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84125578877 Delta-E= -0.000034028147 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125578877 IErMin= 2 ErrMin= 2.80D-05 ErrMax= 2.80D-05 EMaxC= 1.00D-01 BMatC= 7.69D-07 BMatP= 4.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-01 0.106D+01 Coeff: -0.620D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=4.25D-04 DE=-3.40D-05 OVMax= 6.49D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84125583177 Delta-E= -0.000000043005 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84125583177 IErMin= 2 ErrMin= 2.80D-05 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 7.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-01 0.669D+00 0.380D+00 Coeff: -0.486D-01 0.669D+00 0.380D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=2.52D-04 DE=-4.30D-08 OVMax= 4.86D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84125637899 Delta-E= -0.000000547216 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125637899 IErMin= 4 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 6.78D-08 BMatP= 7.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.206D+00 0.191D+00 0.620D+00 Coeff: -0.170D-01 0.206D+00 0.191D+00 0.620D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=5.03D-05 DE=-5.47D-07 OVMax= 1.01D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84125639282 Delta-E= -0.000000013833 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125639282 IErMin= 5 ErrMin= 6.30D-06 ErrMax= 6.30D-06 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 6.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-02 0.215D-01 0.671D-01 0.394D+00 0.520D+00 Coeff: -0.292D-02 0.215D-01 0.671D-01 0.394D+00 0.520D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=3.66D-05 DE=-1.38D-08 OVMax= 4.41D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84125639962 Delta-E= -0.000000006799 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125639962 IErMin= 6 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-03-0.157D-01 0.180D-01 0.142D+00 0.288D+00 0.567D+00 Coeff: 0.602D-03-0.157D-01 0.180D-01 0.142D+00 0.288D+00 0.567D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=6.25D-06 DE=-6.80D-09 OVMax= 3.42D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84125640044 Delta-E= -0.000000000822 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125640044 IErMin= 7 ErrMin= 4.99D-07 ErrMax= 4.99D-07 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-03-0.903D-02 0.670D-03 0.136D-01 0.579D-01 0.246D+00 Coeff-Com: 0.690D+00 Coeff: 0.558D-03-0.903D-02 0.670D-03 0.136D-01 0.579D-01 0.246D+00 Coeff: 0.690D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=6.25D-06 DE=-8.22D-10 OVMax= 1.85D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84125640057 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84125640057 IErMin= 8 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.277D-02-0.237D-02-0.150D-01-0.140D-01 0.537D-01 Coeff-Com: 0.399D+00 0.581D+00 Coeff: 0.234D-03-0.277D-02-0.237D-02-0.150D-01-0.140D-01 0.537D-01 Coeff: 0.399D+00 0.581D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=3.09D-06 DE=-1.26D-10 OVMax= 1.47D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84125640060 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125640060 IErMin= 9 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 8.06D-12 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.793D-04 0.173D-02-0.691D-03-0.107D-01-0.250D-01-0.512D-01 Coeff-Com: -0.465D-01 0.256D+00 0.876D+00 Coeff: -0.793D-04 0.173D-02-0.691D-03-0.107D-01-0.250D-01-0.512D-01 Coeff: -0.465D-01 0.256D+00 0.876D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=2.37D-06 DE=-2.77D-11 OVMax= 1.24D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84125640062 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84125640062 IErMin=10 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 8.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-04 0.142D-02 0.234D-03-0.326D-02-0.102D-01-0.348D-01 Coeff-Com: -0.110D+00 0.241D-01 0.467D+00 0.666D+00 Coeff: -0.832D-04 0.142D-02 0.234D-03-0.326D-02-0.102D-01-0.348D-01 Coeff: -0.110D+00 0.241D-01 0.467D+00 0.666D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.31D-06 DE=-2.50D-11 OVMax= 3.78D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84125640063 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84125640063 IErMin=11 ErrMin= 1.63D-08 ErrMax= 1.63D-08 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04 0.331D-03 0.259D-03 0.540D-03-0.384D-03-0.635D-02 Coeff-Com: -0.395D-01-0.308D-01 0.454D-01 0.310D+00 0.721D+00 Coeff: -0.238D-04 0.331D-03 0.259D-03 0.540D-03-0.384D-03-0.635D-02 Coeff: -0.395D-01-0.308D-01 0.454D-01 0.310D+00 0.721D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.51D-09 MaxDP=3.38D-07 DE=-1.36D-11 OVMax= 1.47D-06 SCF Done: E(UB+HF-LYP) = -1268.84125640 A.U. after 11 cycles Convg = 0.7506D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246177526376D+02 PE=-6.299371402507D+03 EE= 2.640767050079D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:16:25 2008, MaxMem= 1009254400 cpu: 731.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18525. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:16:45 2008, MaxMem= 1009254400 cpu: 33.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:16:56 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:18:10 2008, MaxMem= 1009254400 cpu: 251.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.16370979D+00-5.30727717D-01 1.16840541D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031037 0.000005678 -0.000054146 2 6 0.000040876 0.000016244 0.000062513 3 6 -0.000071900 -0.000047396 -0.000046408 4 6 0.000006882 0.000025057 -0.000018222 5 6 -0.000052353 -0.000017232 -0.000052523 6 7 0.000052406 0.000012010 0.000039264 7 1 -0.000014879 0.000012495 -0.000022380 8 1 0.000021951 0.000007158 0.000034092 9 1 0.000009354 -0.000002723 -0.000007498 10 1 -0.000029565 0.000009074 -0.000021793 11 1 0.000000462 0.000007217 0.000028530 12 47 -0.000006009 -0.000019321 0.000130296 13 47 -0.000028173 -0.000016090 -0.000048508 14 47 0.000064887 -0.000013149 0.000030749 15 47 -0.000032245 -0.000053342 -0.000133376 16 47 -0.000000504 0.000039944 0.000058833 17 47 -0.000016191 0.000107674 0.000095377 18 47 0.000023964 -0.000073299 -0.000074798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133376 RMS 0.000047326 Leave Link 716 at Wed Jul 16 01:18:20 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112979 RMS 0.000030834 Search for a local minimum. Step number 52 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Trust test= 7.28D-01 RLast= 9.35D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00004 0.00036 0.00161 0.00319 0.00448 Eigenvalues --- 0.00850 0.00938 0.01255 0.01859 0.01931 Eigenvalues --- 0.02000 0.02019 0.02038 0.02137 0.02151 Eigenvalues --- 0.02197 0.02485 0.03134 0.03402 0.04517 Eigenvalues --- 0.04840 0.07052 0.07402 0.08434 0.09225 Eigenvalues --- 0.09820 0.11142 0.15804 0.16000 0.16024 Eigenvalues --- 0.16099 0.16159 0.18622 0.22019 0.22761 Eigenvalues --- 0.23086 0.24729 0.34932 0.34982 0.35184 Eigenvalues --- 0.35480 0.35895 0.41204 0.42338 0.44502 Eigenvalues --- 0.45896 0.51407 0.574501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14097793D-06. Quartic linear search produced a step of -0.19430. Iteration 1 RMS(Cart)= 0.01239664 RMS(Int)= 0.00033905 Iteration 2 RMS(Cart)= 0.00017642 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00003095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 -0.00001 0.00000 0.00002 0.00002 2.65127 R2 2.57508 -0.00004 -0.00001 0.00000 -0.00001 2.57507 R3 2.05083 -0.00004 -0.00001 0.00001 0.00000 2.05083 R4 2.66230 -0.00011 -0.00002 0.00000 -0.00002 2.66229 R5 2.05119 -0.00001 0.00000 0.00001 0.00001 2.05119 R6 2.65749 0.00001 0.00001 0.00000 0.00000 2.65749 R7 2.05335 -0.00002 0.00000 0.00001 0.00001 2.05335 R8 2.65405 -0.00002 -0.00001 0.00004 0.00003 2.65408 R9 2.05131 -0.00003 -0.00001 0.00000 -0.00001 2.05130 R10 2.57349 -0.00008 0.00001 -0.00003 -0.00002 2.57346 R11 2.05400 -0.00001 0.00001 -0.00001 0.00001 2.05400 R12 4.26464 -0.00004 -0.00005 -0.00008 -0.00013 4.26450 R13 5.39714 0.00005 0.00074 -0.00321 -0.00249 5.39465 R14 5.10872 0.00003 0.00017 0.00039 0.00057 5.10929 R15 5.57709 0.00002 0.00004 0.00037 0.00043 5.57752 R16 5.30191 0.00000 -0.00035 0.00077 0.00045 5.30236 R17 5.29179 -0.00007 0.00007 -0.00057 -0.00053 5.29126 R18 5.16556 -0.00001 0.00004 0.00015 0.00019 5.16575 R19 5.47191 0.00005 0.00005 -0.00146 -0.00141 5.47051 R20 5.29784 -0.00003 0.00004 0.00007 0.00010 5.29795 R21 5.03000 -0.00011 -0.00006 -0.00097 -0.00103 5.02897 A1 2.13159 0.00002 0.00001 0.00000 0.00001 2.13160 A2 2.11716 -0.00003 -0.00002 -0.00005 -0.00008 2.11709 A3 2.03442 0.00000 0.00001 0.00005 0.00007 2.03449 A4 2.07551 -0.00002 0.00000 -0.00002 -0.00002 2.07549 A5 2.08956 0.00001 0.00000 0.00003 0.00002 2.08958 A6 2.11812 0.00001 0.00001 -0.00001 0.00000 2.11812 A7 2.07484 0.00000 0.00000 0.00001 0.00001 2.07485 A8 2.10345 -0.00001 0.00000 -0.00001 -0.00001 2.10344 A9 2.10490 0.00001 0.00000 0.00000 0.00000 2.10490 A10 2.07842 0.00001 0.00001 0.00001 0.00001 2.07843 A11 2.12585 0.00000 -0.00001 -0.00005 -0.00007 2.12578 A12 2.07892 -0.00001 0.00000 0.00005 0.00005 2.07897 A13 2.12880 -0.00002 -0.00001 -0.00003 -0.00004 2.12876 A14 2.10547 -0.00002 0.00001 0.00002 0.00004 2.10550 A15 2.04892 0.00004 -0.00001 0.00001 0.00000 2.04892 A16 2.07721 0.00000 0.00000 0.00003 0.00003 2.07724 A17 2.10579 -0.00005 0.00007 -0.00013 -0.00005 2.10573 A18 2.09995 0.00005 -0.00007 0.00009 0.00001 2.09996 A19 2.12219 0.00001 -0.00041 0.00506 0.00480 2.12699 A20 3.07286 -0.00001 -0.00011 -0.00435 -0.00449 3.06837 A21 2.07002 0.00002 0.00061 -0.00538 -0.00491 2.06511 A22 2.08946 -0.00003 -0.00020 0.00030 0.00011 2.08956 A23 2.22087 0.00002 0.00016 -0.00076 -0.00060 2.22027 A24 2.57784 -0.00005 -0.00116 -0.00044 -0.00163 2.57621 A25 1.75945 -0.00001 -0.00013 -0.00105 -0.00122 1.75823 A26 2.67255 0.00003 0.00060 0.00334 0.00398 2.67653 A27 2.51692 -0.00002 -0.00014 -0.00662 -0.00684 2.51008 A28 2.41540 0.00008 -0.00160 -0.00259 -0.00419 2.41121 A29 2.86683 -0.00007 0.00163 0.00255 0.00418 2.87101 D1 0.00140 0.00001 -0.00001 0.00010 0.00010 0.00150 D2 -3.14103 0.00001 0.00001 0.00013 0.00014 -3.14088 D3 -3.13751 0.00000 0.00001 -0.00006 -0.00005 -3.13756 D4 0.00324 0.00000 0.00003 -0.00003 0.00000 0.00324 D5 -0.00257 -0.00001 0.00002 -0.00027 -0.00026 -0.00282 D6 3.11574 -0.00001 -0.00029 -0.00079 -0.00108 3.11466 D7 3.13647 0.00000 0.00000 -0.00012 -0.00012 3.13635 D8 -0.02841 0.00000 -0.00030 -0.00064 -0.00094 -0.02935 D9 0.00085 0.00000 -0.00001 0.00015 0.00014 0.00099 D10 -3.14082 -0.00001 0.00004 -0.00008 -0.00004 -3.14086 D11 -3.13989 0.00000 -0.00003 0.00012 0.00009 -3.13979 D12 0.00163 0.00000 0.00003 -0.00011 -0.00009 0.00154 D13 -0.00188 -0.00001 0.00001 -0.00022 -0.00021 -0.00209 D14 -3.14157 0.00000 0.00005 -0.00022 -0.00017 3.14145 D15 3.13979 0.00000 -0.00004 0.00001 -0.00003 3.13976 D16 0.00010 0.00000 0.00000 0.00001 0.00001 0.00012 D17 0.00074 0.00001 0.00000 0.00005 0.00005 0.00079 D18 -3.14107 0.00001 0.00010 -0.00017 -0.00007 -3.14115 D19 3.14048 0.00000 -0.00004 0.00005 0.00001 3.14049 D20 -0.00133 0.00000 0.00005 -0.00017 -0.00012 -0.00145 D21 0.00147 0.00000 -0.00002 0.00020 0.00018 0.00166 D22 -3.11692 0.00000 0.00029 0.00072 0.00101 -3.11591 D23 -3.13990 0.00000 -0.00011 0.00041 0.00030 -3.13960 D24 0.02489 0.00000 0.00020 0.00093 0.00113 0.02602 D25 0.56227 0.00001 0.00132 0.01063 0.01197 0.57424 D26 -1.56464 0.00000 0.01247 -0.04442 -0.03194 -1.59658 D27 -2.52000 0.00001 0.00122 0.01088 0.01205 -2.50794 D28 -2.60291 0.00001 0.00101 0.01010 0.01113 -2.59178 D29 1.55336 0.00000 0.01215 -0.04494 -0.03278 1.52059 D30 0.59801 0.00000 0.00090 0.01035 0.01122 0.60923 D31 0.26307 -0.00001 0.00035 -0.01130 -0.01087 0.25219 D32 -0.58633 -0.00003 -0.00069 -0.01013 -0.01074 -0.59707 D33 -2.82034 -0.00002 0.00026 -0.01123 -0.01096 -2.83130 D34 2.61345 -0.00004 -0.00079 -0.01006 -0.01082 2.60262 D35 2.75836 -0.00004 -0.00166 0.01042 0.00882 2.76718 D36 -0.98193 -0.00002 0.00081 -0.00734 -0.00660 -0.98854 D37 -0.45319 -0.00005 -0.00203 -0.00236 -0.00437 -0.45755 D38 0.33002 -0.00002 -0.00206 0.00339 0.00131 0.33133 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.047781 0.001800 NO RMS Displacement 0.012438 0.001200 NO Predicted change in Energy=-6.327541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:18:31 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980781 0.198376 -0.294027 2 6 0 0.801834 0.327481 1.091505 3 6 0 1.884506 0.763448 1.880513 4 6 0 3.108295 1.055837 1.252433 5 6 0 3.215115 0.902353 -0.139543 6 7 0 2.168137 0.479337 -0.900753 7 1 0 1.774971 0.871937 2.956108 8 1 0 0.172152 -0.130650 -0.938725 9 1 0 -0.161023 0.092383 1.534029 10 1 0 3.972876 1.395128 1.814299 11 1 0 4.149087 1.120784 -0.650818 12 47 0 2.415860 0.204708 -3.126917 13 47 0 0.257710 0.627637 -4.947079 14 47 0 2.775895 -0.308171 -5.757019 15 47 0 5.014652 -0.762536 -4.137883 16 47 0 7.426260 -1.918352 -3.571511 17 47 0 6.824004 0.479920 -2.250344 18 47 0 6.877616 2.620904 -0.670668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402993 0.000000 3 C 2.421704 1.408822 0.000000 4 C 2.766422 2.424079 1.406284 0.000000 5 C 2.347700 2.769455 2.422899 1.404480 0.000000 6 N 1.362670 2.420524 2.810089 2.419185 1.361817 7 H 3.412887 2.172595 1.086588 2.171194 3.414381 8 H 1.085253 2.174447 3.417553 3.850956 3.311406 9 H 2.157948 1.085445 2.180497 3.419938 3.854245 10 H 3.850959 3.423129 2.182818 1.085502 2.152796 11 H 3.319081 3.856050 3.415209 2.170214 1.086930 12 Ag 3.175651 4.518323 5.066447 4.514708 3.170161 13 Ag 4.728424 6.070475 7.020037 6.836895 5.651028 14 Ag 5.772635 7.155645 7.763687 7.148666 5.763187 15 Ag 5.654263 6.803122 6.953238 5.999681 4.690086 16 Ag 7.534364 8.406575 8.223604 7.124680 6.121154 17 Ag 6.168444 6.888957 6.445386 5.138834 4.202144 18 Ag 6.386170 6.729054 5.906760 4.511710 4.080371 6 7 8 9 10 6 N 0.000000 7 H 3.896677 0.000000 8 H 2.087458 4.329426 0.000000 9 H 3.391590 2.525487 2.505048 0.000000 10 H 3.386335 2.531451 4.934840 4.343364 0.000000 11 H 2.097161 4.325306 4.179113 4.940467 2.486588 12 Ag 2.256679 6.152978 3.151964 5.327041 5.315733 13 Ag 4.477106 8.051219 4.080346 6.516640 7.752918 14 Ag 4.957102 8.849468 5.479686 7.870535 7.852315 15 Ag 4.485968 7.968170 5.838124 7.725871 6.416329 16 Ag 6.366296 9.073731 7.921460 9.363571 7.204996 17 Ag 4.847525 7.263164 6.807369 7.953758 5.048550 18 Ag 5.178653 6.499952 7.253010 7.797214 4.014362 11 12 13 14 15 11 H 0.000000 12 Ag 3.158217 0.000000 13 Ag 5.817548 2.854727 0.000000 14 Ag 5.477304 2.703721 2.805886 0.000000 15 Ag 4.056564 2.951496 5.021541 2.800014 0.000000 16 Ag 5.339163 5.459776 7.730611 5.384702 2.733595 17 Ag 3.181882 4.502872 7.100029 5.413413 2.894867 18 Ag 3.113780 5.637236 8.129204 7.160626 5.190364 16 17 18 16 Ag 0.000000 17 Ag 2.803552 0.000000 18 Ag 5.414864 2.661215 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1336907 0.0766302 0.0560101 Leave Link 202 at Wed Jul 16 01:18:43 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1765.7379238172 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:18:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18530. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:19:10 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:19:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10212.9858751680 Leave Link 401 at Wed Jul 16 01:19:41 2008, MaxMem= 1009254400 cpu: 38.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84118663205 DIIS: error= 3.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84118663205 IErMin= 1 ErrMin= 3.39D-04 ErrMax= 3.39D-04 EMaxC= 1.00D-01 BMatC= 8.71D-05 BMatP= 8.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.99D-05 MaxDP=1.99D-03 OVMax= 2.21D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84125570432 Delta-E= -0.000069072271 Rises=F Damp=F DIIS: error= 4.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125570432 IErMin= 2 ErrMin= 4.25D-05 ErrMax= 4.25D-05 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 8.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-01 0.108D+01 Coeff: -0.817D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.94D-04 DE=-6.91D-05 OVMax= 6.67D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84125663814 Delta-E= -0.000000933815 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84125663814 IErMin= 3 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 1.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-01 0.492D+00 0.550D+00 Coeff: -0.417D-01 0.492D+00 0.550D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=2.51D-04 DE=-9.34D-07 OVMax= 3.61D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84125679631 Delta-E= -0.000000158175 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125679631 IErMin= 4 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 5.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-02 0.523D-01 0.337D+00 0.617D+00 Coeff: -0.649D-02 0.523D-01 0.337D+00 0.617D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=9.05D-05 DE=-1.58D-07 OVMax= 1.11D-04 Cycle 5 Pass 1 IDiag 1: E= -1268.84125684294 Delta-E= -0.000000046630 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125684294 IErMin= 5 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 9.85D-09 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-03-0.552D-02 0.151D+00 0.318D+00 0.538D+00 Coeff: -0.706D-03-0.552D-02 0.151D+00 0.318D+00 0.538D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=1.51D-05 DE=-4.66D-08 OVMax= 3.55D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84125684596 Delta-E= -0.000000003013 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125684596 IErMin= 6 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 9.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.833D-03-0.144D-01 0.278D-01 0.738D-01 0.332D+00 0.580D+00 Coeff: 0.833D-03-0.144D-01 0.278D-01 0.738D-01 0.332D+00 0.580D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=8.62D-06 DE=-3.01D-09 OVMax= 2.92D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84125684680 Delta-E= -0.000000000846 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125684680 IErMin= 7 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 3.81D-10 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-03-0.782D-02-0.621D-02-0.385D-02 0.114D+00 0.348D+00 Coeff-Com: 0.555D+00 Coeff: 0.604D-03-0.782D-02-0.621D-02-0.385D-02 0.114D+00 0.348D+00 Coeff: 0.555D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=3.73D-06 DE=-8.46D-10 OVMax= 1.70D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84125684703 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84125684703 IErMin= 8 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 3.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.977D-03-0.765D-02-0.160D-01-0.106D-01 0.519D-01 Coeff-Com: 0.284D+00 0.699D+00 Coeff: 0.133D-03-0.977D-03-0.765D-02-0.160D-01-0.106D-01 0.519D-01 Coeff: 0.284D+00 0.699D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=2.88D-06 DE=-2.31D-10 OVMax= 1.35D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84125684709 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125684709 IErMin= 9 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.214D-02-0.160D-02-0.862D-02-0.453D-01-0.922D-01 Coeff-Com: -0.213D-01 0.432D+00 0.735D+00 Coeff: -0.128D-03 0.214D-02-0.160D-02-0.862D-02-0.453D-01-0.922D-01 Coeff: -0.213D-01 0.432D+00 0.735D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.67D-08 MaxDP=1.92D-06 DE=-5.68D-11 OVMax= 1.17D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84125684712 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 6.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84125684712 IErMin=10 ErrMin= 6.65D-08 ErrMax= 6.65D-08 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-04 0.130D-02 0.221D-03-0.271D-02-0.230D-01-0.571D-01 Coeff-Com: -0.565D-01 0.130D+00 0.398D+00 0.610D+00 Coeff: -0.883D-04 0.130D-02 0.221D-03-0.271D-02-0.230D-01-0.571D-01 Coeff: -0.565D-01 0.130D+00 0.398D+00 0.610D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=1.13D-06 DE=-2.82D-11 OVMax= 2.50D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84125684707 Delta-E= 0.000000000046 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1268.84125684712 IErMin=11 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-05 0.331D-04 0.627D-03 0.120D-02 0.116D-02-0.186D-02 Coeff-Com: -0.210D-01-0.528D-01-0.762D-02 0.269D+00 0.812D+00 Coeff: -0.775D-05 0.331D-04 0.627D-03 0.120D-02 0.116D-02-0.186D-02 Coeff: -0.210D-01-0.528D-01-0.762D-02 0.269D+00 0.812D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=4.62D-07 DE= 4.59D-11 OVMax= 2.03D-06 Cycle 12 Pass 1 IDiag 1: E= -1268.84125684710 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1268.84125684712 IErMin=12 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 4.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-04-0.266D-03 0.202D-03 0.100D-02 0.562D-02 0.112D-01 Coeff-Com: 0.387D-02-0.490D-01-0.849D-01-0.221D-01 0.328D+00 0.807D+00 Coeff: 0.155D-04-0.266D-03 0.202D-03 0.100D-02 0.562D-02 0.112D-01 Coeff: 0.387D-02-0.490D-01-0.849D-01-0.221D-01 0.328D+00 0.807D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.30D-09 MaxDP=2.07D-07 DE=-2.82D-11 OVMax= 5.98D-07 SCF Done: E(UB+HF-LYP) = -1268.84125685 A.U. after 12 cycles Convg = 0.4297D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246177735779D+02 PE=-6.300559788216D+03 EE= 2.641362833974D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:23:09 2008, MaxMem= 1009254400 cpu: 784.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18530. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:23:29 2008, MaxMem= 1009254400 cpu: 33.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:23:39 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:24:53 2008, MaxMem= 1009254400 cpu: 251.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.16366448D+00-5.36197184D-01 1.17484703D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029444 -0.000011679 -0.000033086 2 6 0.000039753 0.000011265 0.000047859 3 6 -0.000071889 -0.000028554 -0.000041021 4 6 0.000005229 0.000018566 -0.000023392 5 6 -0.000057313 0.000006703 -0.000025960 6 7 0.000025438 0.000031130 0.000023452 7 1 -0.000012626 0.000008537 -0.000023871 8 1 0.000021066 0.000007167 0.000034989 9 1 0.000010696 -0.000000859 -0.000009725 10 1 -0.000028534 0.000005801 -0.000023191 11 1 0.000002309 -0.000007998 0.000018821 12 47 0.000026991 -0.000028990 0.000137531 13 47 -0.000038976 -0.000013897 -0.000053676 14 47 0.000046179 -0.000015184 0.000029163 15 47 -0.000015316 -0.000061400 -0.000151057 16 47 -0.000003351 0.000033454 0.000062469 17 47 -0.000008825 0.000103461 0.000067440 18 47 0.000029725 -0.000057522 -0.000036745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151057 RMS 0.000044391 Leave Link 716 at Wed Jul 16 01:25:04 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107535 RMS 0.000030857 Search for a local minimum. Step number 53 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Trust test= 7.06D-01 RLast= 5.86D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00058 0.00157 0.00320 0.00485 Eigenvalues --- 0.00821 0.00940 0.01164 0.01866 0.01932 Eigenvalues --- 0.02001 0.02018 0.02043 0.02147 0.02187 Eigenvalues --- 0.02236 0.02524 0.03142 0.03384 0.04483 Eigenvalues --- 0.04734 0.06952 0.07407 0.08413 0.08627 Eigenvalues --- 0.09796 0.10281 0.15807 0.15996 0.16009 Eigenvalues --- 0.16107 0.16164 0.18667 0.22015 0.22639 Eigenvalues --- 0.23084 0.24802 0.34931 0.34982 0.35184 Eigenvalues --- 0.35479 0.35870 0.41207 0.42312 0.44405 Eigenvalues --- 0.45916 0.51349 0.564841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.10145044D-07. Quartic linear search produced a step of -0.24392. Iteration 1 RMS(Cart)= 0.00342940 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65127 -0.00002 0.00000 0.00001 0.00000 2.65128 R2 2.57507 -0.00003 0.00000 -0.00001 -0.00001 2.57506 R3 2.05083 -0.00004 0.00000 -0.00002 -0.00002 2.05081 R4 2.66229 -0.00010 0.00000 -0.00005 -0.00005 2.66224 R5 2.05119 -0.00001 0.00000 -0.00001 -0.00001 2.05119 R6 2.65749 0.00000 0.00000 0.00001 0.00000 2.65750 R7 2.05335 -0.00002 0.00000 -0.00001 -0.00001 2.05335 R8 2.65408 -0.00003 -0.00001 -0.00002 -0.00002 2.65406 R9 2.05130 -0.00003 0.00000 -0.00001 -0.00001 2.05129 R10 2.57346 -0.00007 0.00001 -0.00003 -0.00002 2.57344 R11 2.05400 -0.00001 0.00000 -0.00003 -0.00003 2.05397 R12 4.26450 -0.00003 0.00003 -0.00031 -0.00028 4.26423 R13 5.39465 0.00006 0.00061 -0.00007 0.00054 5.39519 R14 5.10929 0.00002 -0.00014 0.00031 0.00017 5.10947 R15 5.57752 0.00004 -0.00010 0.00125 0.00114 5.57866 R16 5.30236 0.00000 -0.00011 -0.00043 -0.00055 5.30181 R17 5.29126 -0.00006 0.00013 -0.00087 -0.00073 5.29053 R18 5.16575 -0.00002 -0.00005 -0.00005 -0.00010 5.16565 R19 5.47051 0.00008 0.00034 0.00076 0.00111 5.47161 R20 5.29795 -0.00004 -0.00003 -0.00050 -0.00053 5.29742 R21 5.02897 -0.00008 0.00025 -0.00085 -0.00060 5.02837 A1 2.13160 0.00002 0.00000 0.00001 0.00001 2.13161 A2 2.11709 -0.00003 0.00002 -0.00006 -0.00005 2.11704 A3 2.03449 0.00001 -0.00002 0.00005 0.00004 2.03453 A4 2.07549 -0.00001 0.00001 -0.00002 -0.00001 2.07547 A5 2.08958 0.00001 -0.00001 0.00000 -0.00001 2.08958 A6 2.11812 0.00001 0.00000 0.00002 0.00002 2.11814 A7 2.07485 0.00000 0.00000 0.00001 0.00001 2.07486 A8 2.10344 -0.00001 0.00000 0.00000 0.00000 2.10344 A9 2.10490 0.00001 0.00000 -0.00001 -0.00001 2.10489 A10 2.07843 0.00001 0.00000 0.00000 0.00000 2.07843 A11 2.12578 0.00000 0.00002 0.00003 0.00004 2.12583 A12 2.07897 -0.00001 -0.00001 -0.00003 -0.00004 2.07893 A13 2.12876 -0.00001 0.00001 0.00000 0.00001 2.12877 A14 2.10550 -0.00001 -0.00001 -0.00011 -0.00012 2.10538 A15 2.04892 0.00002 0.00000 0.00012 0.00012 2.04904 A16 2.07724 0.00000 -0.00001 0.00000 -0.00001 2.07723 A17 2.10573 -0.00003 0.00001 -0.00017 -0.00016 2.10558 A18 2.09996 0.00004 0.00000 0.00018 0.00017 2.10014 A19 2.12699 0.00000 -0.00117 0.00177 0.00057 2.12756 A20 3.06837 0.00002 0.00109 -0.00137 -0.00027 3.06811 A21 2.06511 0.00003 0.00120 -0.00127 -0.00004 2.06507 A22 2.08956 -0.00003 -0.00003 -0.00049 -0.00052 2.08904 A23 2.22027 0.00003 0.00015 0.00035 0.00050 2.22077 A24 2.57621 -0.00005 0.00040 -0.00004 0.00036 2.57657 A25 1.75823 -0.00001 0.00030 -0.00001 0.00029 1.75853 A26 2.67653 0.00004 -0.00097 -0.00007 -0.00105 2.67548 A27 2.51008 -0.00001 0.00167 0.00050 0.00218 2.51226 A28 2.41121 0.00011 0.00102 0.00279 0.00381 2.41503 A29 2.87101 -0.00010 -0.00102 -0.00271 -0.00373 2.86728 D1 0.00150 0.00000 -0.00002 0.00011 0.00009 0.00159 D2 -3.14088 0.00000 -0.00003 0.00009 0.00005 -3.14083 D3 -3.13756 0.00000 0.00001 0.00005 0.00006 -3.13750 D4 0.00324 0.00000 0.00000 0.00003 0.00003 0.00327 D5 -0.00282 0.00000 0.00006 -0.00010 -0.00003 -0.00286 D6 3.11466 -0.00001 0.00026 0.00010 0.00036 3.11502 D7 3.13635 0.00000 0.00003 -0.00004 -0.00001 3.13634 D8 -0.02935 0.00000 0.00023 0.00016 0.00039 -0.02896 D9 0.00099 0.00000 -0.00003 -0.00001 -0.00005 0.00095 D10 -3.14086 0.00000 0.00001 -0.00011 -0.00010 -3.14095 D11 -3.13979 0.00000 -0.00002 0.00001 -0.00001 -3.13981 D12 0.00154 0.00000 0.00002 -0.00008 -0.00006 0.00148 D13 -0.00209 0.00000 0.00005 -0.00009 -0.00004 -0.00213 D14 3.14145 0.00000 0.00004 -0.00002 0.00002 3.14147 D15 3.13976 0.00000 0.00001 0.00000 0.00001 3.13977 D16 0.00012 0.00000 0.00000 0.00007 0.00007 0.00019 D17 0.00079 0.00001 -0.00001 0.00011 0.00010 0.00089 D18 -3.14115 0.00001 0.00002 0.00015 0.00017 -3.14098 D19 3.14049 0.00000 0.00000 0.00004 0.00004 3.14053 D20 -0.00145 0.00001 0.00003 0.00008 0.00011 -0.00134 D21 0.00166 0.00000 -0.00004 -0.00002 -0.00006 0.00160 D22 -3.11591 0.00000 -0.00025 -0.00020 -0.00045 -3.11636 D23 -3.13960 -0.00001 -0.00007 -0.00005 -0.00013 -3.13973 D24 0.02602 0.00000 -0.00027 -0.00024 -0.00052 0.02550 D25 0.57424 0.00002 -0.00292 0.00151 -0.00141 0.57283 D26 -1.59658 0.00000 0.00779 -0.01263 -0.00484 -1.60143 D27 -2.50794 0.00000 -0.00294 0.00139 -0.00154 -2.50949 D28 -2.59178 0.00002 -0.00272 0.00171 -0.00101 -2.59279 D29 1.52059 0.00000 0.00799 -0.01244 -0.00445 1.51614 D30 0.60923 0.00000 -0.00274 0.00158 -0.00115 0.60808 D31 0.25219 0.00000 0.00265 -0.00022 0.00241 0.25461 D32 -0.59707 0.00000 0.00262 0.00017 0.00277 -0.59430 D33 -2.83130 -0.00001 0.00267 -0.00043 0.00225 -2.82906 D34 2.60262 -0.00002 0.00264 -0.00003 0.00260 2.60522 D35 2.76718 -0.00004 -0.00215 0.00048 -0.00168 2.76550 D36 -0.98854 -0.00001 0.00161 0.00168 0.00331 -0.98523 D37 -0.45755 -0.00001 0.00106 -0.00041 0.00066 -0.45690 D38 0.33133 0.00000 -0.00032 -0.00095 -0.00126 0.33006 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.018165 0.001800 NO RMS Displacement 0.003428 0.001200 NO Predicted change in Energy=-4.587366D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:25:15 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980496 0.198147 -0.293973 2 6 0 0.801814 0.327910 1.091535 3 6 0 1.884492 0.764686 1.880043 4 6 0 3.108047 1.057149 1.251536 5 6 0 3.214631 0.902873 -0.140357 6 7 0 2.167629 0.479133 -0.901108 7 1 0 1.775145 0.873784 2.955591 8 1 0 0.171805 -0.131465 -0.938277 9 1 0 -0.160863 0.092714 1.534388 10 1 0 3.972658 1.397036 1.812987 11 1 0 4.148505 1.121221 -0.651815 12 47 0 2.414366 0.203997 -3.127171 13 47 0 0.255209 0.622634 -4.947580 14 47 0 2.774415 -0.309851 -5.757176 15 47 0 5.014654 -0.759646 -4.139482 16 47 0 7.427281 -1.914414 -3.575571 17 47 0 6.823610 0.480145 -2.248916 18 47 0 6.884831 2.614467 -0.661055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402996 0.000000 3 C 2.421677 1.408798 0.000000 4 C 2.766398 2.424067 1.406287 0.000000 5 C 2.347679 2.769445 2.422887 1.404467 0.000000 6 N 1.362663 2.420526 2.810073 2.419167 1.361805 7 H 3.412861 2.172569 1.086584 2.171188 3.414361 8 H 1.085243 2.174413 3.417500 3.850922 3.311392 9 H 2.157943 1.085442 2.180482 3.419929 3.854230 10 H 3.850928 3.423123 2.182842 1.085496 2.152754 11 H 3.319097 3.856028 3.415139 2.170116 1.086916 12 Ag 3.175379 4.518092 5.066293 4.514658 3.170159 13 Ag 4.728879 6.070959 7.020767 6.837875 5.652089 14 Ag 5.772591 7.155609 7.763614 7.148570 5.763085 15 Ag 5.655063 6.803994 6.953861 5.999914 4.690102 16 Ag 7.536102 8.408728 8.225801 7.126494 6.122436 17 Ag 6.167926 6.887947 6.443923 5.137266 4.201125 18 Ag 6.390190 6.730751 5.906120 4.510802 4.083019 6 7 8 9 10 6 N 0.000000 7 H 3.896656 0.000000 8 H 2.087468 4.329369 0.000000 9 H 3.391583 2.525473 2.504994 0.000000 10 H 3.386294 2.531482 4.934799 4.343371 0.000000 11 H 2.097212 4.325210 4.179166 4.940442 2.486411 12 Ag 2.256531 6.152822 3.151645 5.326755 5.315710 13 Ag 4.477932 8.051919 4.080457 6.516889 7.753992 14 Ag 4.957024 8.849399 5.479707 7.870504 7.852173 15 Ag 4.486334 7.968851 5.839136 7.726920 6.416301 16 Ag 6.367555 9.076165 7.923140 9.365904 7.206710 17 Ag 4.847138 7.261463 6.807228 7.952758 5.046550 18 Ag 5.183558 6.497615 7.258216 7.798783 4.010458 11 12 13 14 15 11 H 0.000000 12 Ag 3.158469 0.000000 13 Ag 5.818930 2.855014 0.000000 14 Ag 5.477299 2.703813 2.805597 0.000000 15 Ag 4.056069 2.952097 5.021557 2.799628 0.000000 16 Ag 5.339831 5.460590 7.730306 5.383603 2.733542 17 Ag 3.180864 4.504334 7.102604 5.415530 2.895453 18 Ag 3.117266 5.645985 8.142087 7.170607 5.194387 16 17 18 16 Ag 0.000000 17 Ag 2.803274 0.000000 18 Ag 5.412893 2.660898 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1338152 0.0765553 0.0559298 Leave Link 202 at Wed Jul 16 01:25:27 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1765.5227945457 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:25:38 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18528. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:25:54 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:26:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 01:26:16 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84125422000 DIIS: error= 3.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84125422000 IErMin= 1 ErrMin= 3.92D-05 ErrMax= 3.92D-05 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=7.41D-04 OVMax= 9.16D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84125743143 Delta-E= -0.000003211432 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125743143 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 4.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-01 0.104D+01 Coeff: -0.431D-01 0.104D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=1.82D-04 DE=-3.21D-06 OVMax= 2.75D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84125739929 Delta-E= 0.000000032138 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.84125743143 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-01 0.696D+00 0.350D+00 Coeff: -0.460D-01 0.696D+00 0.350D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=9.59D-05 DE= 3.21D-08 OVMax= 2.41D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84125750615 Delta-E= -0.000000106859 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125750615 IErMin= 4 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.239D+00 0.162D+00 0.617D+00 Coeff: -0.181D-01 0.239D+00 0.162D+00 0.617D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.32D-07 MaxDP=2.33D-05 DE=-1.07D-07 OVMax= 9.42D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84125750811 Delta-E= -0.000000001963 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125750811 IErMin= 5 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 6.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.177D-01 0.433D-01 0.403D+00 0.539D+00 Coeff: -0.285D-02 0.177D-01 0.433D-01 0.403D+00 0.539D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=1.76D-05 DE=-1.96D-09 OVMax= 2.24D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84125750922 Delta-E= -0.000000001110 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125750922 IErMin= 6 ErrMin= 5.87D-07 ErrMax= 5.87D-07 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.271D-01 0.556D-02 0.138D+00 0.271D+00 0.612D+00 Coeff: 0.121D-02-0.271D-01 0.556D-02 0.138D+00 0.271D+00 0.612D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=4.62D-06 DE=-1.11D-09 OVMax= 2.31D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84125750942 Delta-E= -0.000000000196 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125750942 IErMin= 7 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 2.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-03-0.784D-02-0.242D-02-0.255D-01-0.283D-01 0.138D+00 Coeff-Com: 0.925D+00 Coeff: 0.586D-03-0.784D-02-0.242D-02-0.255D-01-0.283D-01 0.138D+00 Coeff: 0.925D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.56D-08 MaxDP=3.68D-06 DE=-1.96D-10 OVMax= 2.00D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84125750946 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84125750946 IErMin= 8 ErrMin= 8.48D-08 ErrMax= 8.48D-08 EMaxC= 1.00D-01 BMatC= 6.30D-12 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-04 0.161D-02-0.140D-02-0.366D-01-0.704D-01-0.509D-01 Coeff-Com: 0.397D+00 0.760D+00 Coeff: 0.509D-04 0.161D-02-0.140D-02-0.366D-01-0.704D-01-0.509D-01 Coeff: 0.397D+00 0.760D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=2.45D-06 DE=-4.46D-11 OVMax= 1.01D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84125750947 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125750947 IErMin= 9 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 6.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.345D-02 0.543D-03-0.121D-01-0.330D-01-0.660D-01 Coeff-Com: -0.837D-01 0.429D+00 0.762D+00 Coeff: -0.158D-03 0.345D-02 0.543D-03-0.121D-01-0.330D-01-0.660D-01 Coeff: -0.837D-01 0.429D+00 0.762D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=1.31D-06 DE=-1.18D-11 OVMax= 5.27D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84125750948 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84125750948 IErMin=10 ErrMin= 1.92D-08 ErrMax= 1.92D-08 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 2.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-04 0.146D-02 0.481D-03-0.177D-02-0.840D-02-0.253D-01 Coeff-Com: -0.753D-01 0.128D+00 0.358D+00 0.623D+00 Coeff: -0.803D-04 0.146D-02 0.481D-03-0.177D-02-0.840D-02-0.253D-01 Coeff: -0.753D-01 0.128D+00 0.358D+00 0.623D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=2.29D-07 DE=-4.09D-12 OVMax= 6.17D-07 SCF Done: E(UB+HF-LYP) = -1268.84125751 A.U. after 10 cycles Convg = 0.4157D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246178777469D+02 PE=-6.300128298735D+03 EE= 2.641146368933D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:29:18 2008, MaxMem= 1009254400 cpu: 679.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18528. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:29:38 2008, MaxMem= 1009254400 cpu: 33.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:29:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:31:03 2008, MaxMem= 1009254400 cpu: 253.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.16377272D+00-5.34654424D-01 1.17301792D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024361 -0.000017085 -0.000018690 2 6 0.000032845 0.000009149 0.000033507 3 6 -0.000059108 -0.000016962 -0.000029639 4 6 0.000002516 0.000011586 -0.000017845 5 6 -0.000045878 0.000018195 -0.000018394 6 7 0.000013382 0.000036889 0.000017194 7 1 -0.000011632 0.000006980 -0.000020555 8 1 0.000018970 0.000005089 0.000026622 9 1 0.000008800 -0.000000918 -0.000008531 10 1 -0.000025314 0.000005332 -0.000019433 11 1 0.000004596 -0.000011488 0.000011253 12 47 0.000036286 -0.000040475 0.000102137 13 47 -0.000042190 -0.000011820 -0.000039914 14 47 0.000042132 -0.000007406 0.000025100 15 47 -0.000009238 -0.000058362 -0.000127141 16 47 -0.000000965 0.000025139 0.000056958 17 47 -0.000002102 0.000070100 0.000046710 18 47 0.000012540 -0.000023942 -0.000019339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127141 RMS 0.000035362 Leave Link 716 at Wed Jul 16 01:31:14 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083002 RMS 0.000023154 Search for a local minimum. Step number 54 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Trust test= 1.44D+00 RLast= 1.15D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00006 0.00060 0.00164 0.00305 0.00488 Eigenvalues --- 0.00836 0.00951 0.01033 0.01850 0.01933 Eigenvalues --- 0.01994 0.02021 0.02043 0.02144 0.02177 Eigenvalues --- 0.02280 0.02491 0.03017 0.03284 0.04017 Eigenvalues --- 0.04767 0.05921 0.07376 0.08171 0.08697 Eigenvalues --- 0.09759 0.10447 0.15614 0.15967 0.16004 Eigenvalues --- 0.16109 0.16158 0.16884 0.22020 0.22506 Eigenvalues --- 0.23211 0.24618 0.34930 0.34982 0.35184 Eigenvalues --- 0.35488 0.35762 0.41211 0.42214 0.44322 Eigenvalues --- 0.45539 0.51291 0.544761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.80425118D-07. Quartic linear search produced a step of 0.85354. Iteration 1 RMS(Cart)= 0.00494345 RMS(Int)= 0.00003748 Iteration 2 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65128 -0.00002 0.00000 -0.00002 -0.00001 2.65126 R2 2.57506 -0.00003 -0.00001 -0.00004 -0.00006 2.57501 R3 2.05081 -0.00003 -0.00002 -0.00007 -0.00009 2.05073 R4 2.66224 -0.00008 -0.00004 -0.00013 -0.00017 2.66207 R5 2.05119 -0.00001 -0.00001 -0.00003 -0.00003 2.05116 R6 2.65750 0.00000 0.00000 0.00000 0.00001 2.65751 R7 2.05335 -0.00002 -0.00001 -0.00003 -0.00004 2.05331 R8 2.65406 -0.00003 -0.00002 -0.00002 -0.00004 2.65402 R9 2.05129 -0.00003 -0.00001 -0.00006 -0.00006 2.05123 R10 2.57344 -0.00005 -0.00002 -0.00009 -0.00011 2.57332 R11 2.05397 0.00000 -0.00002 0.00000 -0.00003 2.05395 R12 4.26423 -0.00002 -0.00024 -0.00042 -0.00066 4.26357 R13 5.39519 0.00005 0.00046 0.00048 0.00094 5.39614 R14 5.10947 0.00002 0.00015 0.00030 0.00044 5.10991 R15 5.57866 0.00002 0.00097 0.00014 0.00111 5.57977 R16 5.30181 0.00001 -0.00047 0.00006 -0.00041 5.30140 R17 5.29053 -0.00004 -0.00062 -0.00134 -0.00197 5.28856 R18 5.16565 -0.00001 -0.00008 0.00000 -0.00009 5.16556 R19 5.47161 0.00006 0.00095 0.00082 0.00177 5.47338 R20 5.29742 -0.00002 -0.00045 -0.00056 -0.00101 5.29641 R21 5.02837 -0.00004 -0.00051 -0.00088 -0.00139 5.02698 A1 2.13161 0.00002 0.00001 0.00004 0.00004 2.13166 A2 2.11704 -0.00002 -0.00004 -0.00011 -0.00015 2.11689 A3 2.03453 0.00000 0.00003 0.00008 0.00011 2.03464 A4 2.07547 -0.00001 -0.00001 -0.00003 -0.00003 2.07544 A5 2.08958 0.00000 -0.00001 0.00001 0.00000 2.08958 A6 2.11814 0.00000 0.00001 0.00002 0.00003 2.11817 A7 2.07486 0.00000 0.00001 -0.00001 0.00000 2.07486 A8 2.10344 -0.00001 0.00000 -0.00002 -0.00002 2.10342 A9 2.10489 0.00001 -0.00001 0.00002 0.00001 2.10491 A10 2.07843 0.00001 0.00000 0.00003 0.00003 2.07845 A11 2.12583 0.00000 0.00004 -0.00003 0.00001 2.12584 A12 2.07893 -0.00001 -0.00003 0.00000 -0.00004 2.07889 A13 2.12877 -0.00001 0.00000 -0.00004 -0.00003 2.12873 A14 2.10538 0.00000 -0.00011 0.00000 -0.00010 2.10528 A15 2.04904 0.00002 0.00010 0.00004 0.00014 2.04917 A16 2.07723 0.00000 -0.00001 0.00000 0.00000 2.07722 A17 2.10558 -0.00002 -0.00013 -0.00031 -0.00044 2.10513 A18 2.10014 0.00002 0.00015 0.00029 0.00043 2.10057 A19 2.12756 -0.00001 0.00048 0.00153 0.00202 2.12958 A20 3.06811 0.00003 -0.00023 -0.00138 -0.00161 3.06649 A21 2.06507 0.00003 -0.00003 -0.00106 -0.00111 2.06397 A22 2.08904 -0.00002 -0.00044 -0.00042 -0.00087 2.08818 A23 2.22077 0.00002 0.00043 0.00022 0.00064 2.22142 A24 2.57657 -0.00006 0.00031 -0.00322 -0.00291 2.57366 A25 1.75853 -0.00003 0.00025 -0.00091 -0.00066 1.75787 A26 2.67548 0.00005 -0.00090 0.00244 0.00153 2.67701 A27 2.51226 -0.00003 0.00186 -0.00149 0.00036 2.51262 A28 2.41503 0.00006 0.00325 -0.00150 0.00176 2.41679 A29 2.86728 -0.00006 -0.00318 0.00159 -0.00159 2.86569 D1 0.00159 0.00000 0.00007 0.00012 0.00019 0.00178 D2 -3.14083 0.00000 0.00005 0.00010 0.00015 -3.14068 D3 -3.13750 0.00000 0.00005 0.00007 0.00013 -3.13737 D4 0.00327 0.00000 0.00002 0.00005 0.00008 0.00335 D5 -0.00286 0.00000 -0.00003 -0.00007 -0.00010 -0.00296 D6 3.11502 -0.00001 0.00031 -0.00095 -0.00064 3.11438 D7 3.13634 0.00000 -0.00001 -0.00003 -0.00004 3.13630 D8 -0.02896 -0.00001 0.00033 -0.00090 -0.00058 -0.02954 D9 0.00095 0.00000 -0.00004 -0.00005 -0.00009 0.00086 D10 -3.14095 0.00000 -0.00008 -0.00008 -0.00016 -3.14111 D11 -3.13981 0.00000 -0.00001 -0.00003 -0.00004 -3.13984 D12 0.00148 0.00000 -0.00005 -0.00006 -0.00011 0.00137 D13 -0.00213 0.00000 -0.00004 -0.00007 -0.00010 -0.00223 D14 3.14147 0.00000 0.00002 0.00018 0.00020 -3.14152 D15 3.13977 0.00000 0.00001 -0.00004 -0.00003 3.13974 D16 0.00019 0.00000 0.00006 0.00021 0.00027 0.00046 D17 0.00089 0.00000 0.00008 0.00012 0.00020 0.00109 D18 -3.14098 0.00001 0.00014 0.00069 0.00083 -3.14015 D19 3.14053 0.00000 0.00003 -0.00012 -0.00009 3.14044 D20 -0.00134 0.00001 0.00009 0.00045 0.00054 -0.00080 D21 0.00160 0.00000 -0.00005 -0.00005 -0.00010 0.00150 D22 -3.11636 0.00000 -0.00038 0.00083 0.00045 -3.11591 D23 -3.13973 -0.00001 -0.00011 -0.00060 -0.00071 -3.14043 D24 0.02550 0.00000 -0.00044 0.00028 -0.00016 0.02534 D25 0.57283 0.00002 -0.00120 0.00728 0.00608 0.57891 D26 -1.60143 0.00000 -0.00414 -0.00327 -0.00741 -1.60884 D27 -2.50949 0.00000 -0.00132 0.00640 0.00507 -2.50442 D28 -2.59279 0.00001 -0.00087 0.00639 0.00553 -2.58726 D29 1.51614 0.00000 -0.00380 -0.00417 -0.00796 1.50818 D30 0.60808 0.00000 -0.00098 0.00550 0.00452 0.61260 D31 0.25461 -0.00001 0.00206 -0.00071 0.00135 0.25596 D32 -0.59430 0.00000 0.00236 -0.00213 0.00025 -0.59406 D33 -2.82906 -0.00002 0.00192 -0.00164 0.00027 -2.82879 D34 2.60522 -0.00001 0.00222 -0.00306 -0.00084 2.60438 D35 2.76550 -0.00005 -0.00144 -0.00223 -0.00367 2.76183 D36 -0.98523 -0.00001 0.00283 0.00121 0.00403 -0.98120 D37 -0.45690 0.00000 0.00056 -0.00447 -0.00390 -0.46080 D38 0.33006 0.00000 -0.00108 -0.00408 -0.00516 0.32490 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.016267 0.001800 NO RMS Displacement 0.004946 0.001200 NO Predicted change in Energy=-5.629915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:31:25 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981929 0.194990 -0.293805 2 6 0 0.804039 0.323195 1.091943 3 6 0 1.885737 0.763564 1.879640 4 6 0 3.107606 1.060965 1.250160 5 6 0 3.213544 0.907759 -0.141880 6 7 0 2.167439 0.480641 -0.901869 7 1 0 1.776948 0.871710 2.955321 8 1 0 0.173802 -0.137176 -0.937427 9 1 0 -0.157324 0.084106 1.535524 10 1 0 3.971489 1.403599 1.810995 11 1 0 4.146393 1.129186 -0.653855 12 47 0 2.412448 0.206389 -3.127878 13 47 0 0.256400 0.629549 -4.951704 14 47 0 2.774069 -0.309736 -5.757465 15 47 0 5.012639 -0.760119 -4.139425 16 47 0 7.420908 -1.919824 -3.567299 17 47 0 6.821183 0.478038 -2.245963 18 47 0 6.889476 2.613687 -0.661413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402989 0.000000 3 C 2.421571 1.408709 0.000000 4 C 2.766268 2.423996 1.406291 0.000000 5 C 2.347600 2.769431 2.422892 1.404446 0.000000 6 N 1.362634 2.420524 2.810016 2.419073 1.361745 7 H 3.412744 2.172463 1.086564 2.171185 3.414346 8 H 1.085197 2.174277 3.417297 3.850751 3.311316 9 H 2.157924 1.085425 2.180407 3.419862 3.854198 10 H 3.850764 3.423017 2.182823 1.085462 2.152686 11 H 3.319064 3.856003 3.415090 2.170024 1.086902 12 Ag 3.174663 4.517468 5.065877 4.514506 3.170152 13 Ag 4.734054 6.076136 7.024241 6.839489 5.653010 14 Ag 5.772183 7.155138 7.763148 7.148207 5.762831 15 Ag 5.652226 6.800963 6.951854 5.999427 4.690302 16 Ag 7.526530 8.397776 8.216315 7.120224 6.118058 17 Ag 6.163434 6.882704 6.439002 5.133550 4.198438 18 Ag 6.394087 6.734476 5.909087 4.513048 4.085656 6 7 8 9 10 6 N 0.000000 7 H 3.896579 0.000000 8 H 2.087475 4.329135 0.000000 9 H 3.391555 2.525381 2.504815 0.000000 10 H 3.386159 2.531481 4.934595 4.343275 0.000000 11 H 2.097231 4.325126 4.179182 4.940400 2.486238 12 Ag 2.256183 6.152384 3.150817 5.325975 5.315674 13 Ag 4.480560 8.055542 4.087678 6.523251 7.754685 14 Ag 4.956764 8.848881 5.479409 7.869934 7.851809 15 Ag 4.485133 7.966680 5.835683 7.723101 6.416632 16 Ag 6.361265 9.065954 7.912939 9.353296 7.202061 17 Ag 4.843958 7.256214 6.802824 7.946973 5.043444 18 Ag 5.187036 6.500246 7.262487 7.802737 4.011455 11 12 13 14 15 11 H 0.000000 12 Ag 3.158942 0.000000 13 Ag 5.818350 2.855512 0.000000 14 Ag 5.477281 2.704048 2.805382 0.000000 15 Ag 4.058209 2.952687 5.021234 2.798588 0.000000 16 Ag 5.339202 5.458805 7.729558 5.383523 2.733497 17 Ag 3.180142 4.504277 7.102139 5.415751 2.896388 18 Ag 3.119024 5.649984 8.145005 7.173055 5.196312 16 17 18 16 Ag 0.000000 17 Ag 2.802738 0.000000 18 Ag 5.411037 2.660162 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1338842 0.0764958 0.0559500 Leave Link 202 at Wed Jul 16 01:31:36 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1765.5689744983 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:31:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18528. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:32:03 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:32:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 01:32:26 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84122988889 DIIS: error= 2.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84122988889 IErMin= 1 ErrMin= 2.44D-04 ErrMax= 2.44D-04 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 3.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=1.15D-03 OVMax= 1.84D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84125774058 Delta-E= -0.000027851690 Rises=F Damp=F DIIS: error= 3.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125774058 IErMin= 2 ErrMin= 3.76D-05 ErrMax= 3.76D-05 EMaxC= 1.00D-01 BMatC= 5.86D-07 BMatP= 3.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-01 0.109D+01 Coeff: -0.935D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.71D-06 MaxDP=1.58D-04 DE=-2.79D-05 OVMax= 2.92D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84125811472 Delta-E= -0.000000374138 Rises=F Damp=F DIIS: error= 2.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84125811472 IErMin= 3 ErrMin= 2.62D-05 ErrMax= 2.62D-05 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 5.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-01 0.522D+00 0.528D+00 Coeff: -0.493D-01 0.522D+00 0.528D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=1.03D-04 DE=-3.74D-07 OVMax= 2.79D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84125818079 Delta-E= -0.000000066073 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125818079 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 2.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.110D+00 0.374D+00 0.528D+00 Coeff: -0.121D-01 0.110D+00 0.374D+00 0.528D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=4.95D-05 DE=-6.61D-08 OVMax= 5.37D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84125820920 Delta-E= -0.000000028415 Rises=F Damp=F DIIS: error= 3.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125820920 IErMin= 5 ErrMin= 3.61D-06 ErrMax= 3.61D-06 EMaxC= 1.00D-01 BMatC= 5.97D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.130D-01 0.158D+00 0.285D+00 0.546D+00 Coeff: -0.226D-02 0.130D-01 0.158D+00 0.285D+00 0.546D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=1.08D-05 DE=-2.84D-08 OVMax= 3.03D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84125821140 Delta-E= -0.000000002194 Rises=F Damp=F DIIS: error= 9.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125821140 IErMin= 6 ErrMin= 9.77D-07 ErrMax= 9.77D-07 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 5.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.822D-02 0.415D-01 0.933D-01 0.320D+00 0.553D+00 Coeff: 0.344D-03-0.822D-02 0.415D-01 0.933D-01 0.320D+00 0.553D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=4.84D-06 DE=-2.19D-09 OVMax= 2.41D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84125821174 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125821174 IErMin= 7 ErrMin= 4.05D-07 ErrMax= 4.05D-07 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-03-0.719D-02-0.419D-02 0.400D-02 0.934D-01 0.313D+00 Coeff-Com: 0.600D+00 Coeff: 0.585D-03-0.719D-02-0.419D-02 0.400D-02 0.934D-01 0.313D+00 Coeff: 0.600D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.63D-08 MaxDP=2.63D-06 DE=-3.42D-10 OVMax= 7.21D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84125821180 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84125821180 IErMin= 8 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-03-0.293D-02-0.458D-02-0.487D-02 0.213D-01 0.120D+00 Coeff-Com: 0.286D+00 0.585D+00 Coeff: 0.262D-03-0.293D-02-0.458D-02-0.487D-02 0.213D-01 0.120D+00 Coeff: 0.286D+00 0.585D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=1.58D-06 DE=-5.91D-11 OVMax= 3.23D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84125821182 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 8.43D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125821182 IErMin= 9 ErrMin= 8.43D-08 ErrMax= 8.43D-08 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-04 0.126D-02-0.511D-03-0.458D-02-0.274D-01-0.527D-01 Coeff-Com: -0.885D-01 0.305D+00 0.868D+00 Coeff: -0.861D-04 0.126D-02-0.511D-03-0.458D-02-0.274D-01-0.527D-01 Coeff: -0.885D-01 0.305D+00 0.868D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=1.55D-06 DE=-2.00D-11 OVMax= 4.48D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84125821180 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84125821182 IErMin=10 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 5.43D-13 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-04 0.113D-02 0.609D-03-0.137D-02-0.168D-01-0.460D-01 Coeff-Com: -0.927D-01 0.440D-01 0.428D+00 0.683D+00 Coeff: -0.879D-04 0.113D-02 0.609D-03-0.137D-02-0.168D-01-0.460D-01 Coeff: -0.927D-01 0.440D-01 0.428D+00 0.683D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.84D-09 MaxDP=5.73D-07 DE= 1.59D-11 OVMax= 1.72D-06 SCF Done: E(UB+HF-LYP) = -1268.84125821 A.U. after 10 cycles Convg = 0.9837D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246184854195D+02 PE=-6.300220807920D+03 EE= 2.641192089791D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:35:28 2008, MaxMem= 1009254400 cpu: 680.2 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18528. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:35:47 2008, MaxMem= 1009254400 cpu: 33.5 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:35:58 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:37:13 2008, MaxMem= 1009254400 cpu: 254.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.16444021D+00-5.35196714D-01 1.17471770D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004127 -0.000020782 0.000014583 2 6 0.000000516 0.000002889 -0.000008151 3 6 -0.000014343 0.000019377 -0.000000251 4 6 -0.000003387 -0.000002503 -0.000006203 5 6 -0.000001532 0.000021501 0.000011252 6 7 -0.000029284 0.000022264 -0.000007545 7 1 -0.000006134 0.000004892 -0.000005736 8 1 0.000001949 -0.000004821 -0.000000123 9 1 -0.000001175 -0.000003583 -0.000004949 10 1 -0.000007931 0.000011782 -0.000005518 11 1 0.000003718 -0.000002785 -0.000004828 12 47 0.000046735 -0.000041343 0.000032462 13 47 -0.000029779 -0.000015580 -0.000011730 14 47 0.000008658 0.000007576 0.000002487 15 47 0.000029355 -0.000061474 -0.000072554 16 47 0.000009521 0.000004428 0.000045013 17 47 -0.000011835 0.000022029 -0.000004901 18 47 0.000000822 0.000036134 0.000026691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072554 RMS 0.000021463 Leave Link 716 at Wed Jul 16 01:37:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061693 RMS 0.000016650 Search for a local minimum. Step number 55 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Trust test= 1.25D+00 RLast= 1.87D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00056 0.00125 0.00306 0.00494 Eigenvalues --- 0.00619 0.00873 0.00973 0.01839 0.01933 Eigenvalues --- 0.01992 0.02020 0.02042 0.02139 0.02172 Eigenvalues --- 0.02257 0.02445 0.02917 0.03293 0.03915 Eigenvalues --- 0.04808 0.05714 0.07360 0.08226 0.09138 Eigenvalues --- 0.09761 0.11058 0.15541 0.15963 0.16007 Eigenvalues --- 0.16122 0.16199 0.16595 0.22022 0.22560 Eigenvalues --- 0.23722 0.24865 0.34931 0.34983 0.35184 Eigenvalues --- 0.35496 0.35759 0.41212 0.42204 0.44341 Eigenvalues --- 0.45452 0.51308 0.546941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.45653421D-07. Quartic linear search produced a step of 0.30449. Iteration 1 RMS(Cart)= 0.00409366 RMS(Int)= 0.00012145 Iteration 2 RMS(Cart)= 0.00007492 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65126 -0.00001 0.00000 -0.00001 -0.00001 2.65125 R2 2.57501 0.00000 -0.00002 0.00004 0.00002 2.57503 R3 2.05073 0.00000 -0.00003 0.00003 0.00000 2.05073 R4 2.66207 0.00000 -0.00005 0.00006 0.00001 2.66209 R5 2.05116 0.00000 -0.00001 0.00001 0.00000 2.05115 R6 2.65751 0.00000 0.00000 0.00000 0.00000 2.65750 R7 2.05331 0.00000 -0.00001 0.00001 0.00000 2.05331 R8 2.65402 -0.00001 -0.00001 0.00002 0.00001 2.65403 R9 2.05123 0.00000 -0.00002 0.00002 0.00000 2.05122 R10 2.57332 0.00001 -0.00003 0.00002 -0.00002 2.57331 R11 2.05395 0.00001 -0.00001 0.00003 0.00002 2.05397 R12 4.26357 0.00001 -0.00020 0.00022 0.00002 4.26359 R13 5.39614 0.00002 0.00029 0.00009 0.00038 5.39651 R14 5.10991 0.00000 0.00014 0.00017 0.00031 5.11022 R15 5.57977 0.00000 0.00034 -0.00042 -0.00009 5.57968 R16 5.30140 0.00002 -0.00012 -0.00014 -0.00027 5.30113 R17 5.28856 0.00001 -0.00060 0.00008 -0.00051 5.28805 R18 5.16556 0.00000 -0.00003 0.00007 0.00005 5.16561 R19 5.47338 0.00002 0.00054 -0.00009 0.00044 5.47382 R20 5.29641 0.00001 -0.00031 -0.00008 -0.00038 5.29602 R21 5.02698 0.00003 -0.00042 0.00022 -0.00021 5.02677 A1 2.13166 0.00000 0.00001 -0.00001 0.00000 2.13165 A2 2.11689 0.00000 -0.00005 0.00001 -0.00004 2.11685 A3 2.03464 0.00000 0.00003 0.00001 0.00004 2.03468 A4 2.07544 0.00000 -0.00001 0.00002 0.00001 2.07545 A5 2.08958 0.00000 0.00000 -0.00001 -0.00001 2.08957 A6 2.11817 0.00000 0.00001 0.00000 0.00001 2.11817 A7 2.07486 0.00000 0.00000 -0.00001 -0.00001 2.07485 A8 2.10342 0.00000 0.00000 0.00001 0.00001 2.10343 A9 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A10 2.07845 0.00000 0.00001 0.00000 0.00001 2.07846 A11 2.12584 0.00000 0.00000 -0.00003 -0.00002 2.12581 A12 2.07889 0.00000 -0.00001 0.00003 0.00002 2.07891 A13 2.12873 0.00000 -0.00001 0.00001 0.00000 2.12874 A14 2.10528 0.00000 -0.00003 0.00006 0.00003 2.10530 A15 2.04917 0.00000 0.00004 -0.00007 -0.00003 2.04914 A16 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A17 2.10513 0.00002 -0.00013 -0.00037 -0.00051 2.10462 A18 2.10057 -0.00001 0.00013 0.00036 0.00050 2.10107 A19 2.12958 -0.00003 0.00062 -0.00080 -0.00022 2.12935 A20 3.06649 0.00004 -0.00049 -0.00164 -0.00214 3.06435 A21 2.06397 0.00002 -0.00034 0.00075 0.00045 2.06442 A22 2.08818 0.00000 -0.00026 -0.00002 -0.00029 2.08789 A23 2.22142 0.00000 0.00020 -0.00013 0.00006 2.22148 A24 2.57366 -0.00005 -0.00089 -0.00194 -0.00282 2.57083 A25 1.75787 -0.00005 -0.00020 -0.00213 -0.00233 1.75554 A26 2.67701 0.00006 0.00047 0.00235 0.00281 2.67982 A27 2.51262 -0.00005 0.00011 -0.00199 -0.00187 2.51075 A28 2.41679 0.00003 0.00054 0.00002 0.00055 2.41734 A29 2.86569 -0.00003 -0.00049 -0.00010 -0.00058 2.86511 D1 0.00178 0.00000 0.00006 -0.00007 -0.00001 0.00178 D2 -3.14068 0.00000 0.00004 -0.00002 0.00002 -3.14066 D3 -3.13737 0.00000 0.00004 0.00003 0.00007 -3.13730 D4 0.00335 0.00000 0.00002 0.00007 0.00010 0.00344 D5 -0.00296 0.00000 -0.00003 0.00004 0.00001 -0.00295 D6 3.11438 0.00000 -0.00020 -0.00055 -0.00074 3.11364 D7 3.13630 0.00000 -0.00001 -0.00006 -0.00007 3.13624 D8 -0.02954 0.00000 -0.00018 -0.00064 -0.00082 -0.03036 D9 0.00086 0.00000 -0.00003 0.00001 -0.00001 0.00085 D10 -3.14111 0.00000 -0.00005 0.00010 0.00005 -3.14106 D11 -3.13984 0.00000 -0.00001 -0.00003 -0.00004 -3.13989 D12 0.00137 0.00000 -0.00003 0.00006 0.00003 0.00140 D13 -0.00223 0.00000 -0.00003 0.00006 0.00003 -0.00220 D14 -3.14152 0.00000 0.00006 0.00000 0.00006 -3.14146 D15 3.13974 0.00000 -0.00001 -0.00003 -0.00004 3.13970 D16 0.00046 0.00000 0.00008 -0.00009 -0.00001 0.00045 D17 0.00109 0.00000 0.00006 -0.00009 -0.00003 0.00106 D18 -3.14015 0.00000 0.00025 -0.00014 0.00011 -3.14004 D19 3.14044 0.00000 -0.00003 -0.00003 -0.00006 3.14038 D20 -0.00080 0.00000 0.00016 -0.00008 0.00008 -0.00072 D21 0.00150 0.00000 -0.00003 0.00004 0.00001 0.00151 D22 -3.11591 0.00000 0.00014 0.00064 0.00077 -3.11514 D23 -3.14043 -0.00001 -0.00022 0.00009 -0.00013 -3.14056 D24 0.02534 0.00000 -0.00005 0.00068 0.00064 0.02598 D25 0.57891 0.00001 0.00185 0.00195 0.00379 0.58270 D26 -1.60884 0.00000 -0.00226 0.03296 0.03070 -1.57814 D27 -2.50442 -0.00001 0.00154 0.00341 0.00497 -2.49945 D28 -2.58726 0.00001 0.00168 0.00135 0.00303 -2.58424 D29 1.50818 0.00000 -0.00242 0.03236 0.02993 1.53811 D30 0.61260 -0.00001 0.00138 0.00281 0.00420 0.61680 D31 0.25596 -0.00002 0.00041 -0.00580 -0.00539 0.25057 D32 -0.59406 0.00001 0.00007 -0.00385 -0.00380 -0.59785 D33 -2.82879 -0.00003 0.00008 -0.00434 -0.00425 -2.83304 D34 2.60438 0.00000 -0.00026 -0.00239 -0.00265 2.60173 D35 2.76183 -0.00005 -0.00112 0.00194 0.00082 2.76265 D36 -0.98120 0.00000 0.00123 0.00342 0.00466 -0.97654 D37 -0.46080 0.00002 -0.00119 0.00016 -0.00103 -0.46183 D38 0.32490 0.00000 -0.00157 -0.00123 -0.00280 0.32211 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.016071 0.001800 NO RMS Displacement 0.004101 0.001200 NO Predicted change in Energy=-2.584167D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:37:35 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983359 0.194025 -0.294387 2 6 0 0.804814 0.320329 1.091445 3 6 0 1.885533 0.761568 1.880009 4 6 0 3.107113 1.061697 1.251267 5 6 0 3.213746 0.910302 -0.140921 6 7 0 2.168601 0.482346 -0.901742 7 1 0 1.776239 0.868240 2.955786 8 1 0 0.175943 -0.138668 -0.938630 9 1 0 -0.156291 0.079114 1.534432 10 1 0 3.970253 1.405050 1.812801 11 1 0 4.146426 1.133747 -0.652352 12 47 0 2.414133 0.209359 -3.127863 13 47 0 0.259167 0.638053 -4.951989 14 47 0 2.772669 -0.312642 -5.756879 15 47 0 5.011524 -0.763939 -4.139957 16 47 0 7.417387 -1.924770 -3.559931 17 47 0 6.819132 0.478351 -2.247948 18 47 0 6.888977 2.618359 -0.669540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402983 0.000000 3 C 2.421574 1.408715 0.000000 4 C 2.766266 2.423994 1.406290 0.000000 5 C 2.347601 2.769431 2.422898 1.404450 0.000000 6 N 1.362647 2.420529 2.810024 2.419070 1.361736 7 H 3.412747 2.172473 1.086563 2.171183 3.414351 8 H 1.085198 2.174250 3.417287 3.850750 3.311333 9 H 2.157912 1.085424 2.180415 3.419862 3.854197 10 H 3.850761 3.423007 2.182807 1.085460 2.152699 11 H 3.319068 3.856014 3.415115 2.170053 1.086913 12 Ag 3.174262 4.517165 5.065880 4.514806 3.170571 13 Ag 4.734435 6.076329 7.023996 6.838907 5.652436 14 Ag 5.770370 7.153506 7.762925 7.149459 5.764471 15 Ag 5.650860 6.799972 6.952624 6.002084 4.693333 16 Ag 7.519960 8.390584 8.210407 7.116535 6.115379 17 Ag 6.160640 6.881027 6.438994 5.134577 4.198208 18 Ag 6.394878 6.737882 5.914587 4.518318 4.087080 6 7 8 9 10 6 N 0.000000 7 H 3.896586 0.000000 8 H 2.087511 4.329121 0.000000 9 H 3.391557 2.525399 2.504764 0.000000 10 H 3.386160 2.531457 4.934595 4.343266 0.000000 11 H 2.097215 4.325152 4.179202 4.940410 2.486287 12 Ag 2.256196 6.152382 3.150136 5.325508 5.316141 13 Ag 4.480478 8.055271 4.088676 6.523701 7.753891 14 Ag 4.956739 8.848609 5.476201 7.867369 7.853963 15 Ag 4.485697 7.967473 5.832864 7.721123 6.420599 16 Ag 6.356881 9.059692 7.905687 9.344982 7.199771 17 Ag 4.841459 7.256833 6.799043 7.944955 5.046243 18 Ag 5.186369 6.507380 7.262123 7.806476 4.019091 11 12 13 14 15 11 H 0.000000 12 Ag 3.159665 0.000000 13 Ag 5.817505 2.855712 0.000000 14 Ag 5.480460 2.704211 2.805238 0.000000 15 Ag 4.063618 2.952640 5.020944 2.798317 0.000000 16 Ag 5.339263 5.456532 7.729554 5.385066 2.733520 17 Ag 3.181010 4.500069 7.097216 5.414067 2.896623 18 Ag 3.118646 5.645428 8.137282 7.170479 5.196976 16 17 18 16 Ag 0.000000 17 Ag 2.802535 0.000000 18 Ag 5.410508 2.660053 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1338181 0.0765204 0.0560155 Leave Link 202 at Wed Jul 16 01:37:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1765.7021109424 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:37:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18534. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:38:13 2008, MaxMem= 1009254400 cpu: 21.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:38:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 01:38:35 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84124785461 DIIS: error= 1.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84124785461 IErMin= 1 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=5.99D-04 OVMax= 8.61D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84125842435 Delta-E= -0.000010569738 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125842435 IErMin= 2 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-01 0.108D+01 Coeff: -0.786D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=8.31D-05 DE=-1.06D-05 OVMax= 2.26D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84125851960 Delta-E= -0.000000095253 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84125851960 IErMin= 2 ErrMin= 1.62D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-01 0.630D+00 0.421D+00 Coeff: -0.511D-01 0.630D+00 0.421D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=6.83D-05 DE=-9.53D-08 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84125858383 Delta-E= -0.000000064226 Rises=F Damp=F DIIS: error= 9.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125858383 IErMin= 4 ErrMin= 9.52D-06 ErrMax= 9.52D-06 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 1.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.113D+00 0.262D+00 0.635D+00 Coeff: -0.111D-01 0.113D+00 0.262D+00 0.635D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=2.84D-05 DE=-6.42D-08 OVMax= 2.52D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84125859027 Delta-E= -0.000000006445 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125859027 IErMin= 5 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.469D-02 0.124D+00 0.381D+00 0.491D+00 Coeff: -0.158D-02 0.469D-02 0.124D+00 0.381D+00 0.491D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=8.08D-06 DE=-6.44D-09 OVMax= 2.26D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84125859172 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125859172 IErMin= 6 ErrMin= 6.83D-07 ErrMax= 6.83D-07 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 4.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-03-0.131D-01 0.301D-01 0.107D+00 0.239D+00 0.637D+00 Coeff: 0.636D-03-0.131D-01 0.301D-01 0.107D+00 0.239D+00 0.637D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.35D-08 MaxDP=2.28D-06 DE=-1.45D-09 OVMax= 6.83D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84125859180 Delta-E= -0.000000000080 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125859180 IErMin= 7 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 3.86D-11 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-03-0.738D-02-0.334D-02 0.114D-02 0.545D-01 0.310D+00 Coeff-Com: 0.645D+00 Coeff: 0.539D-03-0.738D-02-0.334D-02 0.114D-02 0.545D-01 0.310D+00 Coeff: 0.645D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=1.05D-06 DE=-8.00D-11 OVMax= 4.60D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84125859182 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84125859182 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 5.98D-12 BMatP= 3.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.213D-02-0.476D-02-0.106D-01 0.101D-02 0.836D-01 Coeff-Com: 0.325D+00 0.608D+00 Coeff: 0.189D-03-0.213D-02-0.476D-02-0.106D-01 0.101D-02 0.836D-01 Coeff: 0.325D+00 0.608D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=6.60D-07 DE=-2.50D-11 OVMax= 2.47D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84125859182 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84125859182 IErMin= 9 ErrMin= 6.33D-08 ErrMax= 6.33D-08 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 5.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-04 0.149D-02-0.868D-03-0.570D-02-0.187D-01-0.661D-01 Coeff-Com: -0.665D-01 0.329D+00 0.828D+00 Coeff: -0.871D-04 0.149D-02-0.868D-03-0.570D-02-0.187D-01-0.661D-01 Coeff: -0.665D-01 0.329D+00 0.828D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=4.67D-07 DE= 1.82D-12 OVMax= 2.72D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84125859183 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84125859183 IErMin=10 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-04 0.104D-02 0.190D-03-0.161D-02-0.938D-02-0.434D-01 Coeff-Com: -0.744D-01 0.789D-01 0.425D+00 0.624D+00 Coeff: -0.694D-04 0.104D-02 0.190D-03-0.161D-02-0.938D-02-0.434D-01 Coeff: -0.744D-01 0.789D-01 0.425D+00 0.624D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=2.20D-07 DE=-8.64D-12 OVMax= 6.15D-07 SCF Done: E(UB+HF-LYP) = -1268.84125859 A.U. after 10 cycles Convg = 0.5335D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246184833580D+02 PE=-6.300488085747D+03 EE= 2.641326232855D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:41:37 2008, MaxMem= 1009254400 cpu: 679.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4477 LenP2D= 18534. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:41:56 2008, MaxMem= 1009254400 cpu: 33.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:42:07 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:43:21 2008, MaxMem= 1009254400 cpu: 250.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.16468783D+00-5.37498351D-01 1.17875183D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008982 -0.000008547 0.000019611 2 6 0.000003679 0.000004047 -0.000004112 3 6 -0.000015481 0.000014270 -0.000001355 4 6 -0.000005541 0.000000569 -0.000005126 5 6 0.000011141 0.000020563 0.000003856 6 7 -0.000040642 0.000020920 -0.000005600 7 1 -0.000007799 0.000006377 -0.000005446 8 1 0.000005724 -0.000007635 -0.000002379 9 1 -0.000001477 -0.000002451 -0.000003297 10 1 -0.000010141 0.000011530 -0.000003141 11 1 0.000000844 -0.000004326 -0.000013105 12 47 0.000045638 -0.000051449 0.000021462 13 47 -0.000030200 -0.000015688 -0.000003806 14 47 0.000007869 0.000017413 -0.000006154 15 47 0.000041341 -0.000064311 -0.000052779 16 47 0.000012596 -0.000003354 0.000036754 17 47 -0.000021347 0.000020939 -0.000009665 18 47 -0.000005186 0.000041132 0.000034282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064311 RMS 0.000021625 Leave Link 716 at Wed Jul 16 01:43:32 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068566 RMS 0.000020956 Search for a local minimum. Step number 56 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Trust test= 1.47D+00 RLast= 4.51D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00054 0.00121 0.00297 0.00464 Eigenvalues --- 0.00526 0.00812 0.00972 0.01826 0.01931 Eigenvalues --- 0.01989 0.02015 0.02035 0.02114 0.02166 Eigenvalues --- 0.02250 0.02293 0.02812 0.03283 0.03813 Eigenvalues --- 0.04763 0.05565 0.07342 0.08213 0.09068 Eigenvalues --- 0.09755 0.11904 0.14773 0.15969 0.16009 Eigenvalues --- 0.16114 0.16128 0.16360 0.22020 0.22565 Eigenvalues --- 0.23947 0.27173 0.34931 0.34982 0.35184 Eigenvalues --- 0.35511 0.35760 0.41232 0.42203 0.44341 Eigenvalues --- 0.45439 0.51312 0.547041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.59437202D-07. Quartic linear search produced a step of 0.71725. Iteration 1 RMS(Cart)= 0.00425918 RMS(Int)= 0.00004269 Iteration 2 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00000 -0.00001 -0.00002 -0.00003 2.65122 R2 2.57503 0.00000 0.00002 0.00000 0.00002 2.57505 R3 2.05073 0.00000 0.00000 -0.00004 -0.00004 2.05069 R4 2.66209 -0.00001 0.00001 -0.00007 -0.00006 2.66202 R5 2.05115 0.00000 0.00000 -0.00001 -0.00001 2.05114 R6 2.65750 0.00000 0.00000 0.00000 -0.00001 2.65750 R7 2.05331 0.00000 0.00000 -0.00002 -0.00002 2.05329 R8 2.65403 0.00000 0.00000 0.00000 0.00000 2.65402 R9 2.05122 0.00000 0.00000 -0.00003 -0.00003 2.05119 R10 2.57331 0.00001 -0.00001 -0.00007 -0.00008 2.57323 R11 2.05397 0.00001 0.00002 0.00000 0.00002 2.05399 R12 4.26359 0.00001 0.00002 -0.00008 -0.00006 4.26353 R13 5.39651 0.00002 0.00027 0.00047 0.00075 5.39726 R14 5.11022 0.00000 0.00022 -0.00005 0.00018 5.11039 R15 5.57968 -0.00001 -0.00006 -0.00022 -0.00029 5.57939 R16 5.30113 0.00002 -0.00019 0.00004 -0.00016 5.30097 R17 5.28805 0.00003 -0.00037 -0.00056 -0.00092 5.28714 R18 5.16561 -0.00001 0.00003 0.00005 0.00009 5.16569 R19 5.47382 0.00001 0.00032 0.00079 0.00111 5.47494 R20 5.29602 0.00003 -0.00028 -0.00048 -0.00076 5.29526 R21 5.02677 0.00004 -0.00015 0.00007 -0.00008 5.02669 A1 2.13165 0.00000 0.00000 0.00003 0.00003 2.13168 A2 2.11685 0.00000 -0.00003 -0.00004 -0.00007 2.11679 A3 2.03468 0.00000 0.00003 0.00001 0.00004 2.03471 A4 2.07545 0.00000 0.00000 -0.00002 -0.00001 2.07543 A5 2.08957 0.00000 -0.00001 0.00002 0.00001 2.08958 A6 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A7 2.07485 0.00000 -0.00001 -0.00001 -0.00002 2.07483 A8 2.10343 0.00000 0.00001 -0.00002 -0.00001 2.10341 A9 2.10491 0.00000 0.00000 0.00003 0.00003 2.10494 A10 2.07846 0.00000 0.00000 0.00002 0.00003 2.07849 A11 2.12581 0.00000 -0.00002 0.00000 -0.00001 2.12580 A12 2.07891 0.00000 0.00001 -0.00003 -0.00001 2.07890 A13 2.12874 0.00000 0.00000 -0.00002 -0.00001 2.12872 A14 2.10530 0.00001 0.00002 0.00003 0.00005 2.10535 A15 2.04914 -0.00001 -0.00002 -0.00001 -0.00003 2.04911 A16 2.07722 0.00000 0.00000 -0.00002 -0.00002 2.07720 A17 2.10462 0.00005 -0.00036 -0.00021 -0.00057 2.10405 A18 2.10107 -0.00004 0.00036 0.00021 0.00057 2.10164 A19 2.12935 -0.00004 -0.00016 0.00081 0.00060 2.12996 A20 3.06435 0.00006 -0.00154 -0.00026 -0.00182 3.06253 A21 2.06442 0.00003 0.00033 -0.00065 -0.00028 2.06415 A22 2.08789 0.00001 -0.00021 -0.00014 -0.00035 2.08754 A23 2.22148 0.00000 0.00005 0.00013 0.00017 2.22165 A24 2.57083 -0.00005 -0.00202 -0.00181 -0.00383 2.56701 A25 1.75554 -0.00007 -0.00167 -0.00099 -0.00266 1.75288 A26 2.67982 0.00007 0.00202 0.00159 0.00360 2.68342 A27 2.51075 -0.00006 -0.00134 -0.00088 -0.00222 2.50853 A28 2.41734 0.00002 0.00040 0.00128 0.00168 2.41902 A29 2.86511 -0.00002 -0.00042 -0.00135 -0.00177 2.86334 D1 0.00178 0.00000 -0.00001 0.00008 0.00008 0.00185 D2 -3.14066 0.00000 0.00001 0.00005 0.00007 -3.14060 D3 -3.13730 0.00000 0.00005 0.00003 0.00008 -3.13722 D4 0.00344 0.00000 0.00007 0.00000 0.00007 0.00351 D5 -0.00295 0.00000 0.00001 -0.00006 -0.00005 -0.00300 D6 3.11364 0.00000 -0.00053 -0.00047 -0.00100 3.11264 D7 3.13624 0.00000 -0.00005 -0.00001 -0.00005 3.13618 D8 -0.03036 0.00000 -0.00059 -0.00042 -0.00100 -0.03136 D9 0.00085 0.00000 -0.00001 -0.00003 -0.00003 0.00081 D10 -3.14106 0.00000 0.00004 -0.00007 -0.00003 -3.14109 D11 -3.13989 0.00000 -0.00003 0.00001 -0.00002 -3.13991 D12 0.00140 0.00000 0.00002 -0.00004 -0.00002 0.00137 D13 -0.00220 0.00000 0.00002 -0.00005 -0.00003 -0.00223 D14 -3.14146 0.00000 0.00004 0.00005 0.00010 -3.14136 D15 3.13970 0.00000 -0.00003 0.00000 -0.00003 3.13967 D16 0.00045 0.00000 -0.00001 0.00010 0.00010 0.00054 D17 0.00106 0.00000 -0.00002 0.00008 0.00006 0.00112 D18 -3.14004 0.00000 0.00008 0.00027 0.00035 -3.13968 D19 3.14038 0.00000 -0.00004 -0.00002 -0.00006 3.14032 D20 -0.00072 0.00000 0.00006 0.00017 0.00023 -0.00049 D21 0.00151 0.00000 0.00001 -0.00003 -0.00002 0.00149 D22 -3.11514 0.00000 0.00056 0.00039 0.00095 -3.11419 D23 -3.14056 -0.00001 -0.00009 -0.00021 -0.00030 -3.14087 D24 0.02598 0.00000 0.00046 0.00021 0.00066 0.02664 D25 0.58270 0.00001 0.00272 0.00188 0.00460 0.58729 D26 -1.57814 0.00000 0.02202 -0.00792 0.01409 -1.56405 D27 -2.49945 -0.00001 0.00356 0.00142 0.00500 -2.49445 D28 -2.58424 0.00001 0.00217 0.00146 0.00362 -2.58062 D29 1.53811 0.00000 0.02147 -0.00835 0.01312 1.55123 D30 0.61680 -0.00001 0.00301 0.00100 0.00402 0.62082 D31 0.25057 -0.00002 -0.00387 -0.00035 -0.00423 0.24634 D32 -0.59785 0.00003 -0.00272 -0.00005 -0.00279 -0.60065 D33 -2.83304 -0.00004 -0.00305 -0.00083 -0.00387 -2.83691 D34 2.60173 0.00002 -0.00190 -0.00053 -0.00244 2.59929 D35 2.76265 -0.00004 0.00059 -0.00149 -0.00091 2.76174 D36 -0.97654 0.00000 0.00334 0.00099 0.00436 -0.97218 D37 -0.46183 0.00004 -0.00074 0.00034 -0.00040 -0.46223 D38 0.32211 0.00000 -0.00201 -0.00029 -0.00230 0.31981 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.019961 0.001800 NO RMS Displacement 0.004253 0.001200 NO Predicted change in Energy=-3.160354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:43:43 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985188 0.192767 -0.294951 2 6 0 0.806735 0.317111 1.091053 3 6 0 1.886731 0.759645 1.879823 4 6 0 3.107531 1.062945 1.251094 5 6 0 3.214149 0.913296 -0.141283 6 7 0 2.169703 0.484119 -0.902300 7 1 0 1.777478 0.864885 2.955735 8 1 0 0.178242 -0.140767 -0.939316 9 1 0 -0.153756 0.073435 1.534010 10 1 0 3.970130 1.407329 1.812801 11 1 0 4.146336 1.138881 -0.652693 12 47 0 2.414537 0.211937 -3.128563 13 47 0 0.261183 0.646137 -4.953909 14 47 0 2.771381 -0.314480 -5.757024 15 47 0 5.009545 -0.767444 -4.140449 16 47 0 7.412092 -1.929673 -3.549368 17 47 0 6.814776 0.478969 -2.247981 18 47 0 6.886745 2.621433 -0.673076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402966 0.000000 3 C 2.421522 1.408681 0.000000 4 C 2.766190 2.423952 1.406288 0.000000 5 C 2.347560 2.769427 2.422915 1.404449 0.000000 6 N 1.362657 2.420543 2.810017 2.419023 1.361692 7 H 3.412686 2.172426 1.086553 2.171190 3.414365 8 H 1.085179 2.174179 3.417194 3.850657 3.311289 9 H 2.157900 1.085418 2.180380 3.419820 3.854187 10 H 3.850670 3.422946 2.182783 1.085445 2.152678 11 H 3.319031 3.856020 3.415153 2.170089 1.086923 12 Ag 3.173761 4.516773 5.065815 4.515070 3.170981 13 Ag 4.736625 6.078441 7.025324 6.839408 5.652676 14 Ag 5.769058 7.152265 7.762588 7.150107 5.765416 15 Ag 5.648478 6.797682 6.951809 6.003060 4.694855 16 Ag 7.510065 8.379277 8.199888 7.108407 6.109030 17 Ag 6.154700 6.875456 6.434530 5.131104 4.194203 18 Ag 6.392947 6.737104 5.914701 4.518160 4.085156 6 7 8 9 10 6 N 0.000000 7 H 3.896570 0.000000 8 H 2.087527 4.329008 0.000000 9 H 3.391568 2.525344 2.504684 0.000000 10 H 3.386093 2.531455 4.934487 4.343206 0.000000 11 H 2.097164 4.325195 4.179166 4.940409 2.486317 12 Ag 2.256163 6.152305 3.149320 5.324931 5.316569 13 Ag 4.481543 8.056641 4.091828 6.526350 7.753971 14 Ag 4.956624 8.848215 5.474017 7.865499 7.855181 15 Ag 4.485167 7.966591 5.829363 7.717917 6.422710 16 Ag 6.349488 9.048469 7.895641 9.332482 7.192742 17 Ag 4.836072 7.252721 6.792663 7.939040 5.044186 18 Ag 5.183738 6.508328 7.259797 7.805907 4.019984 11 12 13 14 15 11 H 0.000000 12 Ag 3.160425 0.000000 13 Ag 5.817016 2.856108 0.000000 14 Ag 5.482423 2.704304 2.805152 0.000000 15 Ag 4.067389 2.952485 5.020644 2.797832 0.000000 16 Ag 5.335908 5.453359 7.729361 5.386909 2.733566 17 Ag 3.178207 4.495424 7.092219 5.412207 2.897212 18 Ag 3.115801 5.642316 8.131753 7.169542 5.199139 16 17 18 16 Ag 0.000000 17 Ag 2.802133 0.000000 18 Ag 5.409401 2.660011 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1338127 0.0765386 0.0560803 Leave Link 202 at Wed Jul 16 01:43:54 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1765.9690798991 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:44:05 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18535. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:44:21 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:44:32 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 01:44:43 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84124642502 DIIS: error= 1.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84124642502 IErMin= 1 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=6.94D-04 OVMax= 1.06D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84125879151 Delta-E= -0.000012366491 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125879151 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 1.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.853D-01 0.109D+01 Coeff: -0.853D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=9.48D-05 DE=-1.24D-05 OVMax= 2.27D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84125893189 Delta-E= -0.000000140376 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84125893189 IErMin= 2 ErrMin= 1.86D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 2.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-01 0.586D+00 0.465D+00 Coeff: -0.515D-01 0.586D+00 0.465D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=6.35D-05 DE=-1.40D-07 OVMax= 1.13D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84125898947 Delta-E= -0.000000057579 Rises=F Damp=F DIIS: error= 7.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125898947 IErMin= 4 ErrMin= 7.89D-06 ErrMax= 7.89D-06 EMaxC= 1.00D-01 BMatC= 3.31D-08 BMatP= 1.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.956D-01 0.296D+00 0.618D+00 Coeff: -0.103D-01 0.956D-01 0.296D+00 0.618D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.43D-07 MaxDP=2.52D-05 DE=-5.76D-08 OVMax= 3.41D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84125899895 Delta-E= -0.000000009477 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125899895 IErMin= 5 ErrMin= 2.89D-06 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 3.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.869D-02 0.146D+00 0.367D+00 0.480D+00 Coeff: -0.200D-02 0.869D-02 0.146D+00 0.367D+00 0.480D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=1.13D-05 DE=-9.48D-09 OVMax= 1.63D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84125900015 Delta-E= -0.000000001209 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125900015 IErMin= 6 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 4.86D-10 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.592D-03-0.120D-01 0.341D-01 0.104D+00 0.277D+00 0.596D+00 Coeff: 0.592D-03-0.120D-01 0.341D-01 0.104D+00 0.277D+00 0.596D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=3.79D-06 DE=-1.21D-09 OVMax= 8.71D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84125900031 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 2.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125900031 IErMin= 7 ErrMin= 2.92D-07 ErrMax= 2.92D-07 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 4.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-03-0.794D-02-0.275D-02 0.591D-02 0.805D-01 0.319D+00 Coeff-Com: 0.605D+00 Coeff: 0.604D-03-0.794D-02-0.275D-02 0.591D-02 0.805D-01 0.319D+00 Coeff: 0.605D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.72D-08 MaxDP=1.23D-06 DE=-1.51D-10 OVMax= 6.10D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84125900034 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84125900034 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.287D-02-0.573D-02-0.994D-02 0.104D-01 0.103D+00 Coeff-Com: 0.335D+00 0.570D+00 Coeff: 0.259D-03-0.287D-02-0.573D-02-0.994D-02 0.104D-01 0.103D+00 Coeff: 0.335D+00 0.570D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=8.08D-07 DE=-3.18D-11 OVMax= 2.98D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84125900035 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.52D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125900035 IErMin= 9 ErrMin= 4.52D-08 ErrMax= 4.52D-08 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-04 0.150D-02-0.860D-03-0.589D-02-0.241D-01-0.670D-01 Coeff-Com: -0.598D-01 0.228D+00 0.928D+00 Coeff: -0.928D-04 0.150D-02-0.860D-03-0.589D-02-0.241D-01-0.670D-01 Coeff: -0.598D-01 0.228D+00 0.928D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=6.32D-07 DE=-1.09D-11 OVMax= 2.89D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84125900033 Delta-E= 0.000000000019 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84125900035 IErMin=10 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-04 0.966D-03 0.278D-03-0.127D-02-0.112D-01-0.400D-01 Coeff-Com: -0.604D-01 0.288D-01 0.400D+00 0.683D+00 Coeff: -0.690D-04 0.966D-03 0.278D-03-0.127D-02-0.112D-01-0.400D-01 Coeff: -0.604D-01 0.288D-01 0.400D+00 0.683D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.65D-09 MaxDP=2.00D-07 DE= 1.86D-11 OVMax= 6.64D-07 SCF Done: E(UB+HF-LYP) = -1268.84125900 A.U. after 10 cycles Convg = 0.4650D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246188268893D+02 PE=-6.301022684999D+03 EE= 2.641593519210D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:47:45 2008, MaxMem= 1009254400 cpu: 680.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18535. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:48:04 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:48:15 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:49:30 2008, MaxMem= 1009254400 cpu: 253.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.16332215D+00-5.39933300D-01 1.18060318D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006859 -0.000004083 0.000023299 2 6 -0.000012506 0.000002992 -0.000014768 3 6 0.000004003 0.000026505 0.000007211 4 6 -0.000005260 -0.000001660 -0.000001332 5 6 0.000029975 0.000016803 0.000005728 6 7 -0.000086625 0.000001386 -0.000016187 7 1 -0.000004239 0.000006709 0.000001501 8 1 -0.000002217 -0.000013820 -0.000012968 9 1 -0.000005598 -0.000003450 -0.000003294 10 1 -0.000001838 0.000015588 0.000002772 11 1 -0.000003405 0.000001932 -0.000008335 12 47 0.000042645 -0.000046071 0.000010217 13 47 -0.000018755 -0.000019078 0.000012806 14 47 -0.000007014 0.000026555 -0.000027285 15 47 0.000072132 -0.000067128 -0.000022153 16 47 0.000016991 -0.000016230 0.000023049 17 47 -0.000027219 0.000021587 -0.000013536 18 47 0.000002069 0.000051462 0.000033275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086625 RMS 0.000025259 Leave Link 716 at Wed Jul 16 01:49:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068358 RMS 0.000021399 Search for a local minimum. Step number 57 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Trust test= 1.29D+00 RLast= 2.40D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00004 0.00054 0.00108 0.00320 0.00471 Eigenvalues --- 0.00523 0.00764 0.00970 0.01807 0.01929 Eigenvalues --- 0.01979 0.02005 0.02030 0.02082 0.02164 Eigenvalues --- 0.02205 0.02261 0.02695 0.03275 0.03745 Eigenvalues --- 0.04560 0.05465 0.07340 0.08215 0.09110 Eigenvalues --- 0.09725 0.09861 0.15213 0.15970 0.16009 Eigenvalues --- 0.16101 0.16132 0.16445 0.22018 0.22586 Eigenvalues --- 0.23706 0.25600 0.34931 0.34982 0.35184 Eigenvalues --- 0.35492 0.35791 0.41215 0.42243 0.44358 Eigenvalues --- 0.45502 0.51306 0.552311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.39005062D-07. Quartic linear search produced a step of 0.46532. Iteration 1 RMS(Cart)= 0.00280390 RMS(Int)= 0.00005127 Iteration 2 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65122 0.00001 -0.00001 0.00000 -0.00001 2.65121 R2 2.57505 0.00000 0.00001 0.00000 0.00001 2.57506 R3 2.05069 0.00001 -0.00002 0.00002 0.00000 2.05069 R4 2.66202 0.00003 -0.00003 0.00004 0.00001 2.66203 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65750 0.00000 0.00000 0.00000 0.00000 2.65750 R7 2.05329 0.00000 -0.00001 0.00001 0.00000 2.05329 R8 2.65402 0.00000 0.00000 0.00000 0.00000 2.65403 R9 2.05119 0.00001 -0.00001 0.00001 0.00000 2.05119 R10 2.57323 0.00003 -0.00004 0.00004 0.00000 2.57323 R11 2.05399 0.00000 0.00001 0.00003 0.00004 2.05402 R12 4.26353 0.00002 -0.00003 0.00017 0.00014 4.26367 R13 5.39726 0.00000 0.00035 0.00092 0.00127 5.39854 R14 5.11039 0.00000 0.00008 0.00006 0.00015 5.11054 R15 5.57939 0.00002 -0.00014 -0.00086 -0.00100 5.57839 R16 5.30097 0.00002 -0.00008 0.00015 0.00006 5.30103 R17 5.28714 0.00004 -0.00043 0.00054 0.00013 5.28726 R18 5.16569 -0.00001 0.00004 -0.00008 -0.00004 5.16565 R19 5.47494 0.00000 0.00052 0.00050 0.00102 5.47596 R20 5.29526 0.00004 -0.00035 0.00022 -0.00013 5.29513 R21 5.02669 0.00005 -0.00004 0.00036 0.00032 5.02702 A1 2.13168 0.00000 0.00001 -0.00003 -0.00001 2.13167 A2 2.11679 0.00001 -0.00003 0.00004 0.00000 2.11679 A3 2.03471 0.00000 0.00002 -0.00001 0.00001 2.03472 A4 2.07543 0.00001 -0.00001 0.00002 0.00001 2.07544 A5 2.08958 0.00000 0.00001 -0.00002 -0.00002 2.08956 A6 2.11817 0.00000 0.00000 0.00001 0.00001 2.11818 A7 2.07483 0.00000 -0.00001 0.00000 -0.00001 2.07483 A8 2.10341 0.00000 -0.00001 0.00001 0.00001 2.10342 A9 2.10494 0.00000 0.00001 -0.00001 0.00000 2.10494 A10 2.07849 0.00000 0.00001 -0.00001 0.00000 2.07849 A11 2.12580 0.00000 -0.00001 -0.00003 -0.00003 2.12576 A12 2.07890 0.00000 -0.00001 0.00004 0.00003 2.07893 A13 2.12872 0.00000 -0.00001 0.00000 -0.00001 2.12872 A14 2.10535 0.00001 0.00002 0.00005 0.00007 2.10542 A15 2.04911 -0.00001 -0.00002 -0.00005 -0.00007 2.04904 A16 2.07720 0.00000 -0.00001 0.00002 0.00001 2.07721 A17 2.10405 0.00006 -0.00027 -0.00011 -0.00037 2.10368 A18 2.10164 -0.00006 0.00026 0.00008 0.00035 2.10198 A19 2.12996 -0.00004 0.00028 -0.00244 -0.00219 2.12776 A20 3.06253 0.00007 -0.00084 0.00025 -0.00064 3.06190 A21 2.06415 0.00003 -0.00013 0.00222 0.00213 2.06627 A22 2.08754 0.00001 -0.00016 0.00013 -0.00003 2.08751 A23 2.22165 0.00000 0.00008 -0.00009 -0.00001 2.22164 A24 2.56701 -0.00003 -0.00178 -0.00184 -0.00361 2.56339 A25 1.75288 -0.00004 -0.00124 -0.00167 -0.00291 1.74996 A26 2.68342 0.00006 0.00168 0.00155 0.00322 2.68664 A27 2.50853 -0.00006 -0.00103 -0.00063 -0.00167 2.50686 A28 2.41902 0.00003 0.00078 0.00014 0.00092 2.41994 A29 2.86334 -0.00002 -0.00082 -0.00010 -0.00093 2.86241 D1 0.00185 0.00000 0.00004 -0.00009 -0.00005 0.00180 D2 -3.14060 0.00000 0.00003 -0.00003 0.00000 -3.14060 D3 -3.13722 0.00000 0.00004 0.00005 0.00008 -3.13714 D4 0.00351 0.00000 0.00003 0.00010 0.00013 0.00365 D5 -0.00300 0.00000 -0.00002 0.00009 0.00007 -0.00294 D6 3.11264 0.00001 -0.00047 -0.00013 -0.00059 3.11204 D7 3.13618 0.00000 -0.00002 -0.00004 -0.00006 3.13612 D8 -0.03136 0.00000 -0.00047 -0.00026 -0.00072 -0.03208 D9 0.00081 0.00000 -0.00002 0.00000 -0.00002 0.00079 D10 -3.14109 0.00000 -0.00002 0.00012 0.00010 -3.14099 D11 -3.13991 0.00000 -0.00001 -0.00006 -0.00007 -3.13998 D12 0.00137 0.00000 -0.00001 0.00006 0.00005 0.00142 D13 -0.00223 0.00000 -0.00001 0.00009 0.00008 -0.00216 D14 -3.14136 0.00000 0.00004 0.00001 0.00005 -3.14131 D15 3.13967 0.00000 -0.00001 -0.00003 -0.00004 3.13963 D16 0.00054 0.00000 0.00004 -0.00011 -0.00007 0.00048 D17 0.00112 0.00000 0.00003 -0.00009 -0.00007 0.00106 D18 -3.13968 0.00000 0.00016 -0.00011 0.00005 -3.13963 D19 3.14032 0.00000 -0.00003 -0.00001 -0.00004 3.14027 D20 -0.00049 0.00000 0.00011 -0.00003 0.00008 -0.00041 D21 0.00149 0.00000 -0.00001 0.00000 -0.00001 0.00148 D22 -3.11419 0.00000 0.00044 0.00022 0.00066 -3.11352 D23 -3.14087 0.00000 -0.00014 0.00002 -0.00012 -3.14099 D24 0.02664 0.00000 0.00031 0.00024 0.00055 0.02719 D25 0.58729 0.00001 0.00214 -0.00121 0.00093 0.58823 D26 -1.56405 0.00000 0.00656 0.03561 0.04217 -1.52188 D27 -2.49445 -0.00002 0.00232 0.00046 0.00279 -2.49167 D28 -2.58062 0.00001 0.00169 -0.00143 0.00026 -2.58036 D29 1.55123 0.00000 0.00610 0.03539 0.04149 1.59272 D30 0.62082 -0.00002 0.00187 0.00024 0.00211 0.62293 D31 0.24634 -0.00001 -0.00197 -0.00205 -0.00402 0.24232 D32 -0.60065 0.00002 -0.00130 -0.00094 -0.00224 -0.60288 D33 -2.83691 -0.00003 -0.00180 -0.00033 -0.00213 -2.83904 D34 2.59929 0.00000 -0.00113 0.00078 -0.00035 2.59894 D35 2.76174 -0.00003 -0.00042 -0.00209 -0.00252 2.75922 D36 -0.97218 -0.00003 0.00203 0.00278 0.00481 -0.96737 D37 -0.46223 0.00001 -0.00019 -0.00008 -0.00027 -0.46250 D38 0.31981 -0.00001 -0.00107 -0.00218 -0.00325 0.31656 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009000 0.001800 NO RMS Displacement 0.002809 0.001200 NO Predicted change in Energy=-2.630211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:49:52 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986569 0.192720 -0.295906 2 6 0 0.806787 0.315974 1.090018 3 6 0 1.885780 0.758655 1.880087 4 6 0 3.106960 1.063167 1.252681 5 6 0 3.214919 0.914636 -0.139715 6 7 0 2.171434 0.485330 -0.901979 7 1 0 1.775514 0.862979 2.955983 8 1 0 0.180399 -0.140811 -0.941245 9 1 0 -0.153936 0.071314 1.531928 10 1 0 3.968820 1.407666 1.815448 11 1 0 4.147428 1.141108 -0.650187 12 47 0 2.418044 0.213515 -3.128166 13 47 0 0.261882 0.649631 -4.950793 14 47 0 2.769025 -0.316680 -5.756738 15 47 0 5.009621 -0.769812 -4.143468 16 47 0 7.410230 -1.932504 -3.545568 17 47 0 6.813430 0.479824 -2.250941 18 47 0 6.885820 2.623810 -0.677839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402961 0.000000 3 C 2.421530 1.408688 0.000000 4 C 2.766199 2.423954 1.406288 0.000000 5 C 2.347574 2.769429 2.422920 1.404451 0.000000 6 N 1.362663 2.420536 2.810017 2.419022 1.361694 7 H 3.412692 2.172434 1.086552 2.171189 3.414367 8 H 1.085180 2.174177 3.417203 3.850667 3.311303 9 H 2.157884 1.085417 2.180388 3.419823 3.854188 10 H 3.850679 3.422936 2.182762 1.085444 2.152697 11 H 3.319034 3.856040 3.415203 2.170151 1.086943 12 Ag 3.173524 4.516606 5.065875 4.515345 3.171344 13 Ag 4.733066 6.074508 7.022098 6.837293 5.651295 14 Ag 5.766916 7.150433 7.762574 7.151932 5.767660 15 Ag 5.649349 6.799420 6.955416 6.008191 4.699825 16 Ag 7.506018 8.375546 8.197537 7.107417 6.107919 17 Ag 6.152797 6.875218 6.436217 5.133574 4.194714 18 Ag 6.391967 6.738402 5.917955 4.521316 4.084895 6 7 8 9 10 6 N 0.000000 7 H 3.896568 0.000000 8 H 2.087538 4.329015 0.000000 9 H 3.391557 2.525360 2.504668 0.000000 10 H 3.386105 2.531422 4.934498 4.343194 0.000000 11 H 2.097140 4.325251 4.179157 4.940426 2.486425 12 Ag 2.256238 6.152359 3.148846 5.324639 5.316975 13 Ag 4.479540 8.053180 4.087532 6.521735 7.752291 14 Ag 4.956714 8.848173 5.469998 7.862498 7.858172 15 Ag 4.487531 7.970424 5.828486 7.718803 6.429102 16 Ag 6.346611 9.046265 7.890698 9.328068 7.193089 17 Ag 4.834032 7.255307 6.789521 7.938587 5.048586 18 Ag 5.181580 6.513096 7.257767 7.807462 4.025466 11 12 13 14 15 11 H 0.000000 12 Ag 3.160946 0.000000 13 Ag 5.816720 2.856782 0.000000 14 Ag 5.486529 2.704382 2.805186 0.000000 15 Ag 4.074065 2.951955 5.020719 2.797899 0.000000 16 Ag 5.336309 5.449911 7.729227 5.388965 2.733543 17 Ag 3.179195 4.489974 7.088076 5.411307 2.897754 18 Ag 3.114155 5.636901 8.126012 7.168661 5.200710 16 17 18 16 Ag 0.000000 17 Ag 2.802062 0.000000 18 Ag 5.409147 2.660182 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1337554 0.0765785 0.0561206 Leave Link 202 at Wed Jul 16 01:50:03 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.0641583105 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:50:14 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18533. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:50:29 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:50:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 01:50:52 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84125425980 DIIS: error= 8.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84125425980 IErMin= 1 ErrMin= 8.73D-05 ErrMax= 8.73D-05 EMaxC= 1.00D-01 BMatC= 8.44D-06 BMatP= 8.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=4.28D-04 OVMax= 3.99D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84125929508 Delta-E= -0.000005035282 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125929508 IErMin= 2 ErrMin= 1.39D-05 ErrMax= 1.39D-05 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 8.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-01 0.105D+01 Coeff: -0.543D-01 0.105D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.98D-06 MaxDP=1.06D-04 DE=-5.04D-06 OVMax= 1.88D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84125925341 Delta-E= 0.000000041671 Rises=F Damp=F DIIS: error= 3.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.84125929508 IErMin= 2 ErrMin= 1.39D-05 ErrMax= 3.01D-05 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.711D+00 0.336D+00 Coeff: -0.472D-01 0.711D+00 0.336D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=8.38D-05 DE= 4.17D-08 OVMax= 1.03D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84125937070 Delta-E= -0.000000117291 Rises=F Damp=F DIIS: error= 4.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125937070 IErMin= 4 ErrMin= 4.39D-06 ErrMax= 4.39D-06 EMaxC= 1.00D-01 BMatC= 6.74D-09 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.226D+00 0.147D+00 0.643D+00 Coeff: -0.165D-01 0.226D+00 0.147D+00 0.643D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.05D-07 MaxDP=1.50D-05 DE=-1.17D-07 OVMax= 1.95D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84125937219 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125937219 IErMin= 5 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 6.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.135D-01 0.346D-01 0.388D+00 0.566D+00 Coeff: -0.181D-02 0.135D-01 0.346D-01 0.388D+00 0.566D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.78D-07 MaxDP=5.07D-06 DE=-1.49D-09 OVMax= 1.52D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84125937288 Delta-E= -0.000000000688 Rises=F Damp=F DIIS: error= 4.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125937288 IErMin= 6 ErrMin= 4.14D-07 ErrMax= 4.14D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-03-0.148D-01 0.581D-02 0.135D+00 0.272D+00 0.601D+00 Coeff: 0.638D-03-0.148D-01 0.581D-02 0.135D+00 0.272D+00 0.601D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.93D-08 MaxDP=2.26D-06 DE=-6.88D-10 OVMax= 4.01D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84125937294 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125937294 IErMin= 7 ErrMin= 8.21D-08 ErrMax= 8.21D-08 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03-0.741D-02-0.183D-02 0.890D-02 0.477D-01 0.243D+00 Coeff-Com: 0.709D+00 Coeff: 0.452D-03-0.741D-02-0.183D-02 0.890D-02 0.477D-01 0.243D+00 Coeff: 0.709D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=1.86D-06 DE=-6.41D-11 OVMax= 4.03D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84125937293 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 3.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.84125937294 IErMin= 8 ErrMin= 3.54D-08 ErrMax= 3.54D-08 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.968D-04-0.102D-02-0.168D-02-0.138D-01-0.165D-01 0.139D-01 Coeff-Com: 0.315D+00 0.704D+00 Coeff: 0.968D-04-0.102D-02-0.168D-02-0.138D-01-0.165D-01 0.139D-01 Coeff: 0.315D+00 0.704D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=6.86D-07 DE= 1.41D-11 OVMax= 2.42D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84125937295 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125937295 IErMin= 9 ErrMin= 1.64D-08 ErrMax= 1.64D-08 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 2.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-04 0.111D-02-0.572D-04-0.661D-02-0.152D-01-0.419D-01 Coeff-Com: -0.448D-01 0.279D+00 0.828D+00 Coeff: -0.542D-04 0.111D-02-0.572D-04-0.661D-02-0.152D-01-0.419D-01 Coeff: -0.448D-01 0.279D+00 0.828D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=5.91D-07 DE=-1.73D-11 OVMax= 2.04D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84125937294 Delta-E= 0.000000000011 Rises=F Damp=F DIIS: error= 8.34D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1268.84125937295 IErMin=10 ErrMin= 8.34D-09 ErrMax= 8.34D-09 EMaxC= 1.00D-01 BMatC= 9.57D-14 BMatP= 3.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-04 0.774D-03 0.298D-03-0.100D-02-0.482D-02-0.234D-01 Coeff-Com: -0.784D-01 0.296D-03 0.415D+00 0.691D+00 Coeff: -0.465D-04 0.774D-03 0.298D-03-0.100D-02-0.482D-02-0.234D-01 Coeff: -0.784D-01 0.296D-03 0.415D+00 0.691D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.70D-09 MaxDP=3.12D-07 DE= 1.09D-11 OVMax= 7.20D-07 SCF Done: E(UB+HF-LYP) = -1268.84125937 A.U. after 10 cycles Convg = 0.4702D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246188428718D+02 PE=-6.301213606810D+03 EE= 2.641689346255D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:53:53 2008, MaxMem= 1009254400 cpu: 678.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18533. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 01:54:12 2008, MaxMem= 1009254400 cpu: 32.4 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 01:54:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 01:55:37 2008, MaxMem= 1009254400 cpu: 252.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.16297940D+00-5.41394182D-01 1.18350315D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010698 0.000014090 0.000021870 2 6 -0.000010150 0.000001754 -0.000007955 3 6 0.000003735 0.000015295 0.000004171 4 6 -0.000008050 0.000005805 -0.000000953 5 6 0.000032775 0.000006208 -0.000007236 6 7 -0.000075845 -0.000003392 -0.000012488 7 1 -0.000006543 0.000010067 0.000002090 8 1 0.000000714 -0.000017676 -0.000013459 9 1 -0.000006306 -0.000001624 -0.000001396 10 1 -0.000002873 0.000015766 0.000004231 11 1 -0.000009194 0.000003727 -0.000009303 12 47 0.000018695 -0.000050063 0.000003137 13 47 -0.000002183 -0.000023155 0.000018420 14 47 -0.000004626 0.000034721 -0.000027152 15 47 0.000078727 -0.000061694 -0.000002899 16 47 0.000021298 -0.000017520 0.000016199 17 47 -0.000043703 0.000028518 -0.000008556 18 47 0.000002831 0.000039173 0.000021278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078727 RMS 0.000023996 Leave Link 716 at Wed Jul 16 01:55:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073713 RMS 0.000022173 Search for a local minimum. Step number 58 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Trust test= 1.42D+00 RLast= 6.03D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00006 0.00051 0.00112 0.00313 0.00385 Eigenvalues --- 0.00498 0.00745 0.00968 0.01761 0.01906 Eigenvalues --- 0.01942 0.01995 0.02025 0.02060 0.02157 Eigenvalues --- 0.02193 0.02366 0.02526 0.03277 0.03659 Eigenvalues --- 0.04527 0.05371 0.07295 0.08259 0.08489 Eigenvalues --- 0.09609 0.09774 0.14394 0.15979 0.16008 Eigenvalues --- 0.16035 0.16126 0.16341 0.22015 0.22591 Eigenvalues --- 0.23373 0.25387 0.34931 0.34983 0.35184 Eigenvalues --- 0.35506 0.35797 0.41217 0.42252 0.44360 Eigenvalues --- 0.45599 0.51304 0.551041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.96129628D-07. Quartic linear search produced a step of 0.67577. Iteration 1 RMS(Cart)= 0.00231572 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65121 0.00001 -0.00001 -0.00001 -0.00001 2.65120 R2 2.57506 0.00000 0.00001 -0.00001 0.00000 2.57506 R3 2.05069 0.00001 0.00000 -0.00002 -0.00002 2.05068 R4 2.66203 0.00002 0.00001 -0.00004 -0.00003 2.66200 R5 2.05114 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.65750 0.00000 0.00000 0.00000 0.00000 2.65750 R7 2.05329 0.00001 0.00000 -0.00001 -0.00001 2.05328 R8 2.65403 0.00001 0.00000 0.00000 0.00000 2.65403 R9 2.05119 0.00001 0.00000 -0.00001 -0.00001 2.05118 R10 2.57323 0.00002 0.00000 -0.00003 -0.00003 2.57320 R11 2.05402 0.00000 0.00002 0.00000 0.00003 2.05405 R12 4.26367 0.00001 0.00010 0.00002 0.00011 4.26379 R13 5.39854 -0.00001 0.00086 0.00024 0.00111 5.39964 R14 5.11054 0.00000 0.00010 -0.00023 -0.00013 5.11041 R15 5.57839 0.00001 -0.00068 -0.00062 -0.00130 5.57708 R16 5.30103 0.00001 0.00004 0.00042 0.00045 5.30149 R17 5.28726 0.00005 0.00009 0.00010 0.00019 5.28745 R18 5.16565 -0.00001 -0.00003 0.00006 0.00003 5.16568 R19 5.47596 -0.00002 0.00069 0.00061 0.00130 5.47726 R20 5.29513 0.00004 -0.00009 -0.00011 -0.00020 5.29493 R21 5.02702 0.00003 0.00022 0.00030 0.00052 5.02754 A1 2.13167 0.00000 -0.00001 0.00002 0.00001 2.13168 A2 2.11679 0.00001 0.00000 0.00000 0.00001 2.11680 A3 2.03472 -0.00001 0.00000 -0.00002 -0.00002 2.03470 A4 2.07544 0.00000 0.00001 -0.00001 0.00000 2.07544 A5 2.08956 0.00000 -0.00001 0.00002 0.00001 2.08957 A6 2.11818 0.00000 0.00000 -0.00001 -0.00001 2.11817 A7 2.07483 0.00000 0.00000 0.00000 -0.00001 2.07482 A8 2.10342 0.00000 0.00000 -0.00002 -0.00001 2.10341 A9 2.10494 0.00000 0.00000 0.00002 0.00002 2.10496 A10 2.07849 0.00000 0.00000 0.00001 0.00001 2.07851 A11 2.12576 0.00000 -0.00002 0.00000 -0.00003 2.12574 A12 2.07893 0.00000 0.00002 -0.00001 0.00001 2.07894 A13 2.12872 0.00000 0.00000 -0.00001 -0.00002 2.12870 A14 2.10542 0.00001 0.00005 0.00004 0.00009 2.10552 A15 2.04904 -0.00001 -0.00004 -0.00003 -0.00008 2.04897 A16 2.07721 0.00000 0.00001 0.00000 0.00000 2.07722 A17 2.10368 0.00007 -0.00025 0.00004 -0.00021 2.10347 A18 2.10198 -0.00007 0.00024 -0.00004 0.00020 2.10218 A19 2.12776 -0.00004 -0.00148 0.00014 -0.00137 2.12640 A20 3.06190 0.00007 -0.00043 0.00072 0.00025 3.06215 A21 2.06627 0.00003 0.00144 -0.00035 0.00110 2.06738 A22 2.08751 0.00001 -0.00002 0.00022 0.00020 2.08771 A23 2.22164 -0.00001 -0.00001 -0.00008 -0.00009 2.22155 A24 2.56339 -0.00003 -0.00244 -0.00149 -0.00392 2.55947 A25 1.74996 -0.00005 -0.00197 -0.00092 -0.00290 1.74707 A26 2.68664 0.00005 0.00217 0.00161 0.00378 2.69042 A27 2.50686 -0.00007 -0.00113 -0.00135 -0.00248 2.50438 A28 2.41994 0.00003 0.00062 0.00137 0.00198 2.42192 A29 2.86241 -0.00003 -0.00063 -0.00145 -0.00208 2.86033 D1 0.00180 0.00000 -0.00004 0.00004 0.00000 0.00180 D2 -3.14060 0.00000 0.00000 0.00001 0.00001 -3.14059 D3 -3.13714 0.00000 0.00006 0.00000 0.00005 -3.13709 D4 0.00365 0.00000 0.00009 -0.00003 0.00006 0.00371 D5 -0.00294 0.00000 0.00005 -0.00004 0.00000 -0.00293 D6 3.11204 0.00001 -0.00040 -0.00013 -0.00053 3.11152 D7 3.13612 0.00000 -0.00004 0.00000 -0.00004 3.13608 D8 -0.03208 0.00001 -0.00049 -0.00008 -0.00057 -0.03266 D9 0.00079 0.00000 -0.00001 -0.00001 -0.00002 0.00077 D10 -3.14099 0.00000 0.00007 -0.00005 0.00001 -3.14098 D11 -3.13998 0.00000 -0.00005 0.00002 -0.00003 -3.14001 D12 0.00142 0.00000 0.00003 -0.00002 0.00001 0.00143 D13 -0.00216 0.00000 0.00005 -0.00003 0.00003 -0.00213 D14 -3.14131 0.00000 0.00004 -0.00001 0.00003 -3.14128 D15 3.13963 0.00000 -0.00003 0.00002 -0.00001 3.13962 D16 0.00048 0.00000 -0.00004 0.00004 0.00000 0.00047 D17 0.00106 0.00000 -0.00004 0.00003 -0.00002 0.00104 D18 -3.13963 0.00000 0.00004 0.00006 0.00010 -3.13953 D19 3.14027 0.00000 -0.00003 0.00001 -0.00002 3.14025 D20 -0.00041 0.00000 0.00005 0.00004 0.00010 -0.00032 D21 0.00148 0.00000 0.00000 0.00001 0.00000 0.00149 D22 -3.11352 -0.00001 0.00045 0.00009 0.00054 -3.11298 D23 -3.14099 0.00000 -0.00008 -0.00003 -0.00011 -3.14110 D24 0.02719 0.00000 0.00037 0.00006 0.00043 0.02762 D25 0.58823 0.00000 0.00063 0.00033 0.00096 0.58919 D26 -1.52188 0.00000 0.02849 -0.00892 0.01958 -1.50231 D27 -2.49167 -0.00002 0.00188 0.00023 0.00210 -2.48956 D28 -2.58036 0.00001 0.00017 0.00024 0.00042 -2.57994 D29 1.59272 0.00000 0.02804 -0.00900 0.01904 1.61175 D30 0.62293 -0.00002 0.00143 0.00014 0.00156 0.62450 D31 0.24232 -0.00001 -0.00272 -0.00013 -0.00285 0.23947 D32 -0.60288 0.00003 -0.00151 0.00017 -0.00134 -0.60422 D33 -2.83904 -0.00003 -0.00144 -0.00023 -0.00167 -2.84071 D34 2.59894 0.00001 -0.00024 0.00007 -0.00016 2.59878 D35 2.75922 -0.00002 -0.00170 -0.00189 -0.00359 2.75563 D36 -0.96737 -0.00004 0.00325 -0.00131 0.00193 -0.96544 D37 -0.46250 0.00001 -0.00018 0.00090 0.00072 -0.46178 D38 0.31656 -0.00001 -0.00219 0.00081 -0.00138 0.31519 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.012264 0.001800 NO RMS Displacement 0.002323 0.001200 NO Predicted change in Energy=-3.233014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 01:56:00 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987996 0.192471 -0.296695 2 6 0 0.807819 0.315014 1.089234 3 6 0 1.886353 0.757993 1.879734 4 6 0 3.107498 1.063484 1.252736 5 6 0 3.215873 0.915633 -0.139702 6 7 0 2.172824 0.486046 -0.902376 7 1 0 1.775768 0.861769 2.955647 8 1 0 0.182172 -0.141214 -0.942372 9 1 0 -0.152853 0.069584 1.530822 10 1 0 3.969015 1.408226 1.815867 11 1 0 4.148369 1.142761 -0.649935 12 47 0 2.419966 0.214218 -3.128564 13 47 0 0.261558 0.651707 -4.949120 14 47 0 2.767513 -0.316401 -5.757432 15 47 0 5.008932 -0.771912 -4.145801 16 47 0 7.407266 -1.934769 -3.539079 17 47 0 6.809826 0.481161 -2.251719 18 47 0 6.882832 2.624755 -0.677643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402953 0.000000 3 C 2.421509 1.408672 0.000000 4 C 2.766168 2.423935 1.406288 0.000000 5 C 2.347562 2.769431 2.422932 1.404453 0.000000 6 N 1.362664 2.420536 2.810010 2.418999 1.361678 7 H 3.412663 2.172409 1.086547 2.171197 3.414380 8 H 1.085171 2.174167 3.417176 3.850627 3.311275 9 H 2.157882 1.085416 2.180369 3.419804 3.854188 10 H 3.850643 3.422903 2.182742 1.085437 2.152701 11 H 3.319005 3.856054 3.415259 2.170220 1.086956 12 Ag 3.173404 4.516524 5.065914 4.515500 3.171552 13 Ag 4.731139 6.072354 7.020293 6.836078 5.650499 14 Ag 5.765873 7.149540 7.762544 7.152771 5.768693 15 Ag 5.649211 6.799731 6.956881 6.010685 4.702308 16 Ag 7.499682 8.368721 8.191153 7.102043 6.103140 17 Ag 6.148103 6.871219 6.433205 5.131037 4.191166 18 Ag 6.388288 6.735171 5.915216 4.518526 4.081307 6 7 8 9 10 6 N 0.000000 7 H 3.896557 0.000000 8 H 2.087522 4.328981 0.000000 9 H 3.391557 2.525324 2.504669 0.000000 10 H 3.386083 2.531412 4.934452 4.343156 0.000000 11 H 2.097089 4.325323 4.179094 4.940438 2.486528 12 Ag 2.256299 6.152392 3.148568 5.324490 5.317198 13 Ag 4.478451 8.051230 4.085224 6.519222 7.751297 14 Ag 4.956728 8.848129 5.468042 7.861054 7.859567 15 Ag 4.488405 7.972003 5.827293 7.718561 6.432411 16 Ag 6.341288 9.039682 7.884269 9.320768 7.188367 17 Ag 4.829342 7.252810 6.784359 7.934476 5.047268 18 Ag 5.177717 6.510838 7.253930 7.804299 4.023415 11 12 13 14 15 11 H 0.000000 12 Ag 3.161198 0.000000 13 Ag 5.816479 2.857367 0.000000 14 Ag 5.488392 2.704311 2.805426 0.000000 15 Ag 4.077698 2.951266 5.020914 2.798000 0.000000 16 Ag 5.332799 5.446084 7.729115 5.391429 2.733560 17 Ag 3.175968 4.484528 7.084128 5.409845 2.898441 18 Ag 3.110363 5.633371 8.122789 7.168717 5.203553 16 17 18 16 Ag 0.000000 17 Ag 2.801954 0.000000 18 Ag 5.408521 2.660458 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1337600 0.0766111 0.0561579 Leave Link 202 at Wed Jul 16 01:56:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.2915217206 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 01:56:22 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18534. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 01:56:38 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 01:56:49 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 01:57:00 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84125720058 DIIS: error= 4.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84125720058 IErMin= 1 ErrMin= 4.14D-05 ErrMax= 4.14D-05 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=5.13D-04 OVMax= 4.35D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84125975385 Delta-E= -0.000002553270 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84125975385 IErMin= 2 ErrMin= 9.84D-06 ErrMax= 9.84D-06 EMaxC= 1.00D-01 BMatC= 7.28D-08 BMatP= 3.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.105D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=7.01D-05 DE=-2.55D-06 OVMax= 1.45D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84125973876 Delta-E= 0.000000015090 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.84125975385 IErMin= 2 ErrMin= 9.84D-06 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 7.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.692D+00 0.356D+00 Coeff: -0.480D-01 0.692D+00 0.356D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=5.07D-05 DE= 1.51D-08 OVMax= 7.76D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84125980269 Delta-E= -0.000000063934 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84125980269 IErMin= 4 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 7.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.241D+00 0.169D+00 0.609D+00 Coeff: -0.188D-01 0.241D+00 0.169D+00 0.609D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=1.56D-05 DE=-6.39D-08 OVMax= 1.85D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84125980385 Delta-E= -0.000000001162 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84125980385 IErMin= 5 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 5.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-02 0.728D-02 0.362D-01 0.393D+00 0.565D+00 Coeff: -0.190D-02 0.728D-02 0.362D-01 0.393D+00 0.565D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=6.07D-06 DE=-1.16D-09 OVMax= 9.87D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.84125980438 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84125980438 IErMin= 6 ErrMin= 3.78D-07 ErrMax= 3.78D-07 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-03-0.189D-01 0.490D-02 0.144D+00 0.285D+00 0.584D+00 Coeff: 0.738D-03-0.189D-01 0.490D-02 0.144D+00 0.285D+00 0.584D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=1.91D-06 DE=-5.24D-10 OVMax= 5.20D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84125980442 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84125980442 IErMin= 7 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03-0.104D-01-0.208D-02 0.234D-01 0.718D-01 0.280D+00 Coeff-Com: 0.637D+00 Coeff: 0.599D-03-0.104D-01-0.208D-02 0.234D-01 0.718D-01 0.280D+00 Coeff: 0.637D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=9.66D-07 DE=-4.27D-11 OVMax= 2.99D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84125980443 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84125980443 IErMin= 8 ErrMin= 8.68D-08 ErrMax= 8.68D-08 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-03-0.172D-02-0.226D-02-0.168D-01-0.173D-01 0.370D-01 Coeff-Com: 0.352D+00 0.649D+00 Coeff: 0.166D-03-0.172D-02-0.226D-02-0.168D-01-0.173D-01 0.370D-01 Coeff: 0.352D+00 0.649D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=6.43D-07 DE=-5.91D-12 OVMax= 2.13D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84125980444 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84125980444 IErMin= 9 ErrMin= 3.15D-08 ErrMax= 3.15D-08 EMaxC= 1.00D-01 BMatC= 5.18D-13 BMatP= 3.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-04 0.147D-02-0.455D-03-0.117D-01-0.228D-01-0.453D-01 Coeff-Com: 0.152D-01 0.302D+00 0.762D+00 Coeff: -0.512D-04 0.147D-02-0.455D-03-0.117D-01-0.228D-01-0.453D-01 Coeff: 0.152D-01 0.302D+00 0.762D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.33D-09 MaxDP=2.90D-07 DE=-1.77D-11 OVMax= 1.18D-06 SCF Done: E(UB+HF-LYP) = -1268.84125980 A.U. after 9 cycles Convg = 0.8330D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246190618363D+02 PE=-6.301668723663D+03 EE= 2.641916880302D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 01:59:49 2008, MaxMem= 1009254400 cpu: 628.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18534. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:00:08 2008, MaxMem= 1009254400 cpu: 32.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:00:19 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:01:33 2008, MaxMem= 1009254400 cpu: 252.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.16084776D+00-5.42677524D-01 1.18350141D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008726 0.000019887 0.000017967 2 6 -0.000020132 -0.000000308 -0.000012037 3 6 0.000014883 0.000016615 0.000005658 4 6 -0.000009161 0.000009865 -0.000000706 5 6 0.000028394 -0.000004326 -0.000010309 6 7 -0.000086581 -0.000016915 -0.000017670 7 1 -0.000004629 0.000011456 0.000005421 8 1 -0.000004684 -0.000021970 -0.000015614 9 1 -0.000008239 -0.000001795 -0.000002112 10 1 0.000003211 0.000017763 0.000005062 11 1 -0.000012499 0.000008849 0.000004673 12 47 -0.000005761 -0.000039128 0.000010874 13 47 0.000024784 -0.000030099 0.000023470 14 47 -0.000013235 0.000037356 -0.000033685 15 47 0.000095513 -0.000054369 0.000012879 16 47 0.000022625 -0.000017665 0.000007965 17 47 -0.000049888 0.000037297 0.000000293 18 47 0.000016673 0.000027488 -0.000002128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095513 RMS 0.000026248 Leave Link 716 at Wed Jul 16 02:01:44 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079592 RMS 0.000022141 Search for a local minimum. Step number 59 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 Trust test= 1.33D+00 RLast= 2.91D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00004 0.00050 0.00104 0.00294 0.00446 Eigenvalues --- 0.00576 0.00707 0.00966 0.01661 0.01865 Eigenvalues --- 0.01936 0.01992 0.02024 0.02056 0.02150 Eigenvalues --- 0.02189 0.02320 0.02476 0.03271 0.03507 Eigenvalues --- 0.04328 0.05259 0.06839 0.07656 0.08370 Eigenvalues --- 0.09505 0.09768 0.15746 0.15971 0.16002 Eigenvalues --- 0.16030 0.16125 0.17934 0.22017 0.22421 Eigenvalues --- 0.22649 0.25069 0.34931 0.34983 0.35185 Eigenvalues --- 0.35591 0.35829 0.41255 0.42303 0.44377 Eigenvalues --- 0.45608 0.51302 0.550431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93451887D-07. Quartic linear search produced a step of 0.49488. Iteration 1 RMS(Cart)= 0.00313010 RMS(Int)= 0.00001347 Iteration 2 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65120 0.00001 -0.00001 0.00001 0.00000 2.65120 R2 2.57506 0.00000 0.00000 -0.00002 -0.00002 2.57505 R3 2.05068 0.00002 -0.00001 0.00001 0.00000 2.05068 R4 2.66200 0.00003 -0.00001 0.00002 0.00000 2.66201 R5 2.05114 0.00001 0.00000 0.00000 0.00000 2.05114 R6 2.65750 0.00000 0.00000 0.00001 0.00001 2.65751 R7 2.05328 0.00001 0.00000 0.00000 0.00000 2.05328 R8 2.65403 0.00001 0.00000 0.00000 0.00000 2.65404 R9 2.05118 0.00001 -0.00001 0.00001 0.00000 2.05118 R10 2.57320 0.00002 -0.00002 0.00005 0.00003 2.57323 R11 2.05405 -0.00001 0.00001 0.00002 0.00003 2.05408 R12 4.26379 0.00001 0.00006 0.00014 0.00020 4.26398 R13 5.39964 -0.00003 0.00055 0.00062 0.00117 5.40081 R14 5.11041 0.00000 -0.00007 -0.00002 -0.00008 5.11032 R15 5.57708 0.00006 -0.00064 -0.00076 -0.00140 5.57568 R16 5.30149 0.00000 0.00022 0.00019 0.00042 5.30190 R17 5.28745 0.00003 0.00009 0.00082 0.00091 5.28837 R18 5.16568 -0.00001 0.00002 -0.00006 -0.00005 5.16563 R19 5.47726 -0.00001 0.00064 0.00020 0.00084 5.47810 R20 5.29493 0.00003 -0.00010 0.00049 0.00039 5.29531 R21 5.02754 0.00001 0.00026 0.00030 0.00056 5.02810 A1 2.13168 0.00000 0.00000 -0.00001 0.00000 2.13168 A2 2.11680 0.00001 0.00000 0.00003 0.00003 2.11683 A3 2.03470 0.00000 -0.00001 -0.00002 -0.00003 2.03468 A4 2.07544 0.00000 0.00000 0.00001 0.00000 2.07545 A5 2.08957 0.00000 0.00000 0.00000 0.00000 2.08957 A6 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A7 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A8 2.10341 0.00000 -0.00001 0.00000 0.00000 2.10340 A9 2.10496 0.00000 0.00001 -0.00001 0.00000 2.10496 A10 2.07851 0.00000 0.00001 0.00000 0.00000 2.07851 A11 2.12574 0.00000 -0.00001 -0.00003 -0.00005 2.12569 A12 2.07894 0.00000 0.00001 0.00004 0.00004 2.07898 A13 2.12870 0.00001 -0.00001 -0.00001 -0.00002 2.12868 A14 2.10552 -0.00001 0.00005 0.00006 0.00011 2.10562 A15 2.04897 0.00000 -0.00004 -0.00005 -0.00009 2.04888 A16 2.07722 0.00000 0.00000 0.00001 0.00001 2.07723 A17 2.10347 0.00006 -0.00010 0.00031 0.00020 2.10367 A18 2.10218 -0.00006 0.00010 -0.00032 -0.00022 2.10196 A19 2.12640 -0.00004 -0.00068 -0.00153 -0.00220 2.12420 A20 3.06215 0.00006 0.00012 0.00073 0.00083 3.06298 A21 2.06738 0.00004 0.00055 0.00124 0.00177 2.06914 A22 2.08771 0.00000 0.00010 0.00025 0.00035 2.08806 A23 2.22155 0.00000 -0.00004 -0.00015 -0.00019 2.22136 A24 2.55947 -0.00001 -0.00194 -0.00206 -0.00399 2.55548 A25 1.74707 -0.00001 -0.00143 -0.00118 -0.00262 1.74445 A26 2.69042 0.00003 0.00187 0.00217 0.00405 2.69447 A27 2.50438 -0.00005 -0.00123 -0.00212 -0.00337 2.50101 A28 2.42192 0.00005 0.00098 -0.00128 -0.00030 2.42162 A29 2.86033 -0.00004 -0.00103 0.00134 0.00031 2.86064 D1 0.00180 0.00000 0.00000 -0.00006 -0.00006 0.00174 D2 -3.14059 0.00000 0.00000 -0.00002 -0.00001 -3.14060 D3 -3.13709 0.00000 0.00003 -0.00001 0.00001 -3.13708 D4 0.00371 0.00000 0.00003 0.00003 0.00006 0.00376 D5 -0.00293 0.00000 0.00000 0.00003 0.00003 -0.00290 D6 3.11152 0.00001 -0.00026 0.00002 -0.00024 3.11127 D7 3.13608 0.00000 -0.00002 -0.00001 -0.00003 3.13604 D8 -0.03266 0.00001 -0.00028 -0.00003 -0.00031 -0.03297 D9 0.00077 0.00000 -0.00001 0.00003 0.00002 0.00079 D10 -3.14098 0.00000 0.00001 0.00008 0.00009 -3.14089 D11 -3.14001 0.00000 -0.00001 -0.00001 -0.00003 -3.14003 D12 0.00143 0.00000 0.00000 0.00004 0.00004 0.00147 D13 -0.00213 0.00000 0.00001 0.00003 0.00004 -0.00209 D14 -3.14128 0.00000 0.00001 -0.00003 -0.00002 -3.14130 D15 3.13962 0.00000 0.00000 -0.00002 -0.00003 3.13960 D16 0.00047 0.00000 0.00000 -0.00009 -0.00009 0.00038 D17 0.00104 0.00000 -0.00001 -0.00006 -0.00007 0.00096 D18 -3.13953 -0.00001 0.00005 -0.00015 -0.00010 -3.13963 D19 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 D20 -0.00032 0.00000 0.00005 -0.00009 -0.00004 -0.00036 D21 0.00149 0.00000 0.00000 0.00003 0.00003 0.00152 D22 -3.11298 -0.00001 0.00027 0.00004 0.00030 -3.11268 D23 -3.14110 0.00000 -0.00005 0.00011 0.00006 -3.14104 D24 0.02762 0.00000 0.00021 0.00012 0.00033 0.02795 D25 0.58919 0.00000 0.00048 0.00043 0.00092 0.59011 D26 -1.50231 0.00000 0.00969 0.01788 0.02757 -1.47473 D27 -2.48956 -0.00003 0.00104 0.00130 0.00233 -2.48723 D28 -2.57994 0.00001 0.00021 0.00042 0.00064 -2.57930 D29 1.61175 0.00001 0.00942 0.01787 0.02729 1.63905 D30 0.62450 -0.00002 0.00077 0.00129 0.00205 0.62655 D31 0.23947 0.00002 -0.00141 -0.00172 -0.00313 0.23635 D32 -0.60422 0.00000 -0.00066 -0.00199 -0.00264 -0.60686 D33 -2.84071 -0.00002 -0.00083 -0.00081 -0.00164 -2.84235 D34 2.59878 -0.00003 -0.00008 -0.00108 -0.00116 2.59762 D35 2.75563 0.00000 -0.00178 -0.00205 -0.00382 2.75181 D36 -0.96544 -0.00008 0.00096 -0.00170 -0.00076 -0.96619 D37 -0.46178 -0.00004 0.00035 -0.00159 -0.00124 -0.46302 D38 0.31519 -0.00002 -0.00068 -0.00126 -0.00194 0.31325 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.013328 0.001800 NO RMS Displacement 0.003153 0.001200 NO Predicted change in Energy=-3.099681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:01:55 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989060 0.192044 -0.297268 2 6 0 0.808038 0.314018 1.088601 3 6 0 1.885982 0.757010 1.879903 4 6 0 3.107404 1.063107 1.253732 5 6 0 3.216624 0.915882 -0.138709 6 7 0 2.174132 0.486248 -0.902146 7 1 0 1.774756 0.860269 2.955799 8 1 0 0.183724 -0.141617 -0.943570 9 1 0 -0.152810 0.068109 1.529542 10 1 0 3.968459 1.407897 1.817539 11 1 0 4.149289 1.143552 -0.648427 12 47 0 2.423252 0.215010 -3.128291 13 47 0 0.262515 0.655562 -4.946313 14 47 0 2.767031 -0.314169 -5.757900 15 47 0 5.009066 -0.774862 -4.147760 16 47 0 7.404461 -1.939183 -3.532410 17 47 0 6.808352 0.482071 -2.254025 18 47 0 6.879391 2.629575 -0.684696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402954 0.000000 3 C 2.421514 1.408674 0.000000 4 C 2.766177 2.423940 1.406292 0.000000 5 C 2.347579 2.769443 2.422940 1.404456 0.000000 6 N 1.362655 2.420526 2.810006 2.419003 1.361695 7 H 3.412666 2.172409 1.086548 2.171203 3.414389 8 H 1.085174 2.174187 3.417193 3.850637 3.311282 9 H 2.157883 1.085417 2.180369 3.419808 3.854201 10 H 3.850653 3.422891 2.182717 1.085437 2.152728 11 H 3.318996 3.856079 3.415322 2.170301 1.086973 12 Ag 3.173661 4.516735 5.066007 4.515469 3.171477 13 Ag 4.728249 6.069138 7.017347 6.833744 5.648681 14 Ag 5.765062 7.148905 7.762712 7.153721 5.769789 15 Ag 5.649924 6.801012 6.959382 6.014197 4.705736 16 Ag 7.494374 8.363220 8.186342 7.098282 6.099720 17 Ag 6.146314 6.870600 6.433869 5.132151 4.190855 18 Ag 6.386522 6.735555 5.917584 4.520975 4.080528 6 7 8 9 10 6 N 0.000000 7 H 3.896553 0.000000 8 H 2.087499 4.328999 0.000000 9 H 3.391549 2.525319 2.504700 0.000000 10 H 3.386109 2.531376 4.934464 4.343137 0.000000 11 H 2.097062 4.325401 4.179052 4.940464 2.486678 12 Ag 2.256403 6.152484 3.148916 5.324761 5.317131 13 Ag 4.476409 8.048115 4.082114 6.515696 7.749176 14 Ag 4.956868 8.848302 5.466353 7.859924 7.861057 15 Ag 4.490129 7.974644 5.826813 7.719282 6.436776 16 Ag 6.336983 9.034786 7.878602 9.314769 7.185472 17 Ag 4.827379 7.254128 6.781738 7.933758 5.049730 18 Ag 5.174997 6.514671 7.251102 7.804858 4.028300 11 12 13 14 15 11 H 0.000000 12 Ag 3.160874 0.000000 13 Ag 5.815237 2.857985 0.000000 14 Ag 5.490201 2.704266 2.805647 0.000000 15 Ag 4.082262 2.950525 5.021309 2.798483 0.000000 16 Ag 5.330737 5.442086 7.729115 5.394370 2.733536 17 Ag 3.175865 4.479371 7.080007 5.407718 2.898887 18 Ag 3.108542 5.626585 8.114256 7.163416 5.203952 16 17 18 16 Ag 0.000000 17 Ag 2.802158 0.000000 18 Ag 5.409134 2.660754 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1336779 0.0766588 0.0562266 Leave Link 202 at Wed Jul 16 02:02:06 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.4544159047 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:02:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18534. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:02:33 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:02:44 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 02:02:55 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84125659703 DIIS: error= 5.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84125659703 IErMin= 1 ErrMin= 5.35D-05 ErrMax= 5.35D-05 EMaxC= 1.00D-01 BMatC= 5.10D-06 BMatP= 5.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=5.12D-04 OVMax= 5.55D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84126016312 Delta-E= -0.000003566085 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126016312 IErMin= 2 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 5.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-01 0.104D+01 Coeff: -0.412D-01 0.104D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=1.15D-04 DE=-3.57D-06 OVMax= 2.09D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84126011725 Delta-E= 0.000000045865 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.84126016312 IErMin= 2 ErrMin= 1.21D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.708D+00 0.336D+00 Coeff: -0.439D-01 0.708D+00 0.336D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=7.66D-05 DE= 4.59D-08 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84126023068 Delta-E= -0.000000113434 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126023068 IErMin= 4 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.250D+00 0.151D+00 0.616D+00 Coeff: -0.175D-01 0.250D+00 0.151D+00 0.616D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.07D-07 MaxDP=1.44D-05 DE=-1.13D-07 OVMax= 4.44D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84126023222 Delta-E= -0.000000001536 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126023222 IErMin= 5 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 1.89D-09 BMatP= 5.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.181D-01 0.317D-01 0.373D+00 0.580D+00 Coeff: -0.241D-02 0.181D-01 0.317D-01 0.373D+00 0.580D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.01D-05 DE=-1.54D-09 OVMax= 1.75D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84126023284 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 4.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126023284 IErMin= 6 ErrMin= 4.47D-07 ErrMax= 4.47D-07 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 1.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.891D-03-0.215D-01 0.125D-02 0.123D+00 0.289D+00 0.608D+00 Coeff: 0.891D-03-0.215D-01 0.125D-02 0.123D+00 0.289D+00 0.608D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.06D-08 MaxDP=4.06D-06 DE=-6.18D-10 OVMax= 1.19D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84126023293 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126023293 IErMin= 7 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-03-0.114D-01-0.286D-02 0.975D-02 0.588D-01 0.273D+00 Coeff-Com: 0.672D+00 Coeff: 0.657D-03-0.114D-01-0.286D-02 0.975D-02 0.588D-01 0.273D+00 Coeff: 0.672D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.82D-08 MaxDP=3.14D-06 DE=-9.23D-11 OVMax= 7.42D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84126023293 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 7.33D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.84126023293 IErMin= 8 ErrMin= 7.33D-08 ErrMax= 7.33D-08 EMaxC= 1.00D-01 BMatC= 4.80D-12 BMatP= 1.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-03-0.512D-03-0.154D-02-0.215D-01-0.364D-01-0.900D-02 Coeff-Com: 0.331D+00 0.738D+00 Coeff: 0.110D-03-0.512D-03-0.154D-02-0.215D-01-0.364D-01-0.900D-02 Coeff: 0.331D+00 0.738D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.80D-06 DE= 3.18D-12 OVMax= 6.87D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84126023295 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 5.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84126023295 IErMin= 9 ErrMin= 5.04D-08 ErrMax= 5.04D-08 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 4.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-03 0.289D-02 0.161D-03-0.146D-01-0.380D-01-0.788D-01 Coeff-Com: -0.146D-01 0.421D+00 0.722D+00 Coeff: -0.121D-03 0.289D-02 0.161D-03-0.146D-01-0.380D-01-0.788D-01 Coeff: -0.146D-01 0.421D+00 0.722D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=9.51D-07 DE=-2.27D-11 OVMax= 3.83D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84126023296 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84126023296 IErMin=10 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-04 0.147D-02 0.524D-03-0.248D-02-0.107D-01-0.344D-01 Coeff-Com: -0.885D-01 0.388D-01 0.360D+00 0.735D+00 Coeff: -0.790D-04 0.147D-02 0.524D-03-0.248D-02-0.107D-01-0.344D-01 Coeff: -0.885D-01 0.388D-01 0.360D+00 0.735D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=4.91D-07 DE=-8.64D-12 OVMax= 1.60D-06 SCF Done: E(UB+HF-LYP) = -1268.84126023 A.U. after 10 cycles Convg = 0.9070D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246190749806D+02 PE=-6.301995716881D+03 EE= 2.642080965762D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 02:05:57 2008, MaxMem= 1009254400 cpu: 679.6 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18534. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:06:16 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:06:27 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:07:41 2008, MaxMem= 1009254400 cpu: 251.9 (Enter /share/apps//g03/l716.exe) Dipole =-2.16029019D+00-5.44113726D-01 1.18610512D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008161 0.000026672 0.000007000 2 6 -0.000019520 -0.000002937 -0.000007407 3 6 0.000015149 0.000008576 0.000002970 4 6 -0.000009957 0.000016764 -0.000001333 5 6 0.000016709 -0.000012977 -0.000015234 6 7 -0.000054848 -0.000015676 -0.000014325 7 1 -0.000005384 0.000014401 0.000004929 8 1 -0.000004607 -0.000023465 -0.000012662 9 1 -0.000007991 -0.000000688 -0.000002390 10 1 0.000002923 0.000017855 0.000004587 11 1 -0.000015951 0.000009570 0.000009254 12 47 -0.000041126 -0.000033788 0.000015952 13 47 0.000049570 -0.000035829 0.000023975 14 47 -0.000006522 0.000033213 -0.000025578 15 47 0.000092116 -0.000041655 0.000016871 16 47 0.000023711 -0.000010017 0.000006878 17 47 -0.000065390 0.000050353 0.000007720 18 47 0.000022956 -0.000000371 -0.000021207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092116 RMS 0.000025896 Leave Link 716 at Wed Jul 16 02:07:52 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077959 RMS 0.000021842 Search for a local minimum. Step number 60 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 Trust test= 1.38D+00 RLast= 4.03D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00055 0.00131 0.00262 0.00383 Eigenvalues --- 0.00518 0.00761 0.00963 0.01392 0.01854 Eigenvalues --- 0.01935 0.01991 0.02020 0.02044 0.02147 Eigenvalues --- 0.02183 0.02225 0.02457 0.03248 0.03332 Eigenvalues --- 0.04139 0.05096 0.06183 0.07521 0.08436 Eigenvalues --- 0.09759 0.09924 0.15394 0.15969 0.15996 Eigenvalues --- 0.16018 0.16125 0.17072 0.22027 0.22409 Eigenvalues --- 0.22733 0.25348 0.34931 0.34983 0.35185 Eigenvalues --- 0.35624 0.35818 0.41272 0.42307 0.44384 Eigenvalues --- 0.45589 0.51309 0.549161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.57209303D-07. Quartic linear search produced a step of 0.70240. Iteration 1 RMS(Cart)= 0.00308785 RMS(Int)= 0.00004164 Iteration 2 RMS(Cart)= 0.00011008 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65120 0.00001 0.00000 0.00000 0.00000 2.65120 R2 2.57505 0.00000 -0.00001 0.00001 0.00000 2.57505 R3 2.05068 0.00002 0.00000 0.00002 0.00002 2.05071 R4 2.66201 0.00003 0.00000 0.00005 0.00005 2.66206 R5 2.05114 0.00001 0.00000 0.00001 0.00001 2.05115 R6 2.65751 0.00000 0.00000 -0.00001 0.00000 2.65750 R7 2.05328 0.00001 0.00000 0.00001 0.00001 2.05329 R8 2.65404 0.00000 0.00000 0.00000 0.00001 2.65404 R9 2.05118 0.00001 0.00000 0.00002 0.00002 2.05120 R10 2.57323 0.00001 0.00002 0.00003 0.00005 2.57328 R11 2.05408 -0.00001 0.00002 -0.00001 0.00001 2.05409 R12 4.26398 0.00001 0.00014 0.00021 0.00035 4.26433 R13 5.40081 -0.00005 0.00082 0.00009 0.00091 5.40171 R14 5.11032 0.00001 -0.00006 -0.00047 -0.00053 5.10979 R15 5.57568 0.00006 -0.00098 -0.00004 -0.00101 5.57467 R16 5.30190 -0.00001 0.00029 0.00012 0.00043 5.30233 R17 5.28837 0.00001 0.00064 0.00055 0.00118 5.28954 R18 5.16563 -0.00001 -0.00003 -0.00017 -0.00021 5.16543 R19 5.47810 -0.00003 0.00059 0.00071 0.00130 5.47940 R20 5.29531 0.00003 0.00027 0.00016 0.00043 5.29574 R21 5.02810 -0.00002 0.00039 0.00055 0.00095 5.02904 A1 2.13168 0.00000 0.00000 -0.00001 -0.00002 2.13166 A2 2.11683 0.00000 0.00002 0.00007 0.00009 2.11692 A3 2.03468 0.00000 -0.00002 -0.00006 -0.00007 2.03460 A4 2.07545 0.00000 0.00000 0.00001 0.00001 2.07546 A5 2.08957 0.00000 0.00000 0.00000 0.00000 2.08958 A6 2.11817 0.00000 0.00000 -0.00002 -0.00002 2.11815 A7 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A8 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A9 2.10496 0.00000 0.00000 0.00000 0.00000 2.10496 A10 2.07851 0.00000 0.00000 -0.00002 -0.00002 2.07849 A11 2.12569 0.00000 -0.00003 0.00003 0.00000 2.12569 A12 2.07898 0.00000 0.00003 -0.00001 0.00002 2.07900 A13 2.12868 0.00001 -0.00001 0.00003 0.00001 2.12869 A14 2.10562 -0.00001 0.00007 -0.00001 0.00006 2.10569 A15 2.04888 0.00000 -0.00006 -0.00001 -0.00007 2.04881 A16 2.07723 0.00000 0.00001 -0.00001 0.00000 2.07723 A17 2.10367 0.00004 0.00014 0.00027 0.00041 2.10408 A18 2.10196 -0.00004 -0.00016 -0.00024 -0.00040 2.10156 A19 2.12420 -0.00003 -0.00154 -0.00111 -0.00261 2.12160 A20 3.06298 0.00005 0.00058 0.00203 0.00258 3.06556 A21 2.06914 0.00004 0.00124 0.00083 0.00203 2.07117 A22 2.08806 0.00000 0.00024 0.00026 0.00050 2.08856 A23 2.22136 0.00000 -0.00013 0.00007 -0.00007 2.22130 A24 2.55548 0.00000 -0.00280 0.00014 -0.00267 2.55281 A25 1.74445 0.00000 -0.00184 -0.00083 -0.00269 1.74176 A26 2.69447 0.00001 0.00284 0.00053 0.00339 2.69786 A27 2.50101 -0.00004 -0.00236 -0.00052 -0.00290 2.49811 A28 2.42162 0.00007 -0.00021 0.00402 0.00380 2.42542 A29 2.86064 -0.00006 0.00022 -0.00402 -0.00381 2.85683 D1 0.00174 0.00000 -0.00004 -0.00004 -0.00008 0.00166 D2 -3.14060 0.00000 -0.00001 -0.00008 -0.00009 -3.14069 D3 -3.13708 0.00000 0.00001 -0.00004 -0.00003 -3.13711 D4 0.00376 0.00000 0.00004 -0.00008 -0.00004 0.00372 D5 -0.00290 0.00000 0.00002 0.00005 0.00007 -0.00283 D6 3.11127 0.00001 -0.00017 0.00099 0.00082 3.11209 D7 3.13604 0.00000 -0.00002 0.00005 0.00003 3.13607 D8 -0.03297 0.00001 -0.00022 0.00099 0.00078 -0.03220 D9 0.00079 0.00000 0.00001 -0.00001 0.00000 0.00079 D10 -3.14089 0.00000 0.00006 -0.00002 0.00005 -3.14084 D11 -3.14003 0.00000 -0.00002 0.00003 0.00001 -3.14002 D12 0.00147 0.00000 0.00003 0.00002 0.00005 0.00152 D13 -0.00209 0.00000 0.00003 0.00005 0.00008 -0.00200 D14 -3.14130 0.00000 -0.00001 -0.00007 -0.00008 -3.14138 D15 3.13960 0.00000 -0.00002 0.00006 0.00004 3.13964 D16 0.00038 0.00000 -0.00006 -0.00006 -0.00013 0.00026 D17 0.00096 0.00000 -0.00005 -0.00005 -0.00010 0.00087 D18 -3.13963 -0.00001 -0.00007 -0.00030 -0.00037 -3.14001 D19 3.14024 0.00000 -0.00001 0.00007 0.00006 3.14031 D20 -0.00036 0.00000 -0.00003 -0.00018 -0.00021 -0.00057 D21 0.00152 0.00000 0.00002 0.00000 0.00002 0.00154 D22 -3.11268 -0.00001 0.00021 -0.00096 -0.00074 -3.11342 D23 -3.14104 0.00001 0.00004 0.00024 0.00029 -3.14075 D24 0.02795 0.00000 0.00023 -0.00071 -0.00048 0.02747 D25 0.59011 0.00000 0.00064 -0.00459 -0.00394 0.58617 D26 -1.47473 0.00000 0.01937 -0.00438 0.01500 -1.45974 D27 -2.48723 -0.00003 0.00164 -0.00418 -0.00256 -2.48979 D28 -2.57930 0.00001 0.00045 -0.00363 -0.00317 -2.58247 D29 1.63905 0.00001 0.01917 -0.00341 0.01576 1.65481 D30 0.62655 -0.00002 0.00144 -0.00322 -0.00179 0.62476 D31 0.23635 0.00002 -0.00220 0.00047 -0.00170 0.23464 D32 -0.60686 0.00000 -0.00185 0.00224 0.00041 -0.60645 D33 -2.84235 -0.00001 -0.00115 0.00093 -0.00023 -2.84259 D34 2.59762 -0.00003 -0.00081 0.00269 0.00189 2.59951 D35 2.75181 0.00001 -0.00268 -0.00109 -0.00376 2.74805 D36 -0.96619 -0.00008 -0.00053 -0.00137 -0.00192 -0.96811 D37 -0.46302 -0.00005 -0.00087 0.00312 0.00225 -0.46077 D38 0.31325 -0.00002 -0.00136 0.00198 0.00062 0.31387 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.011716 0.001800 NO RMS Displacement 0.003181 0.001200 NO Predicted change in Energy=-4.176337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:08:03 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989225 0.192844 -0.297793 2 6 0 0.807611 0.316388 1.087861 3 6 0 1.885813 0.758411 1.879397 4 6 0 3.108082 1.062002 1.253661 5 6 0 3.217830 0.913415 -0.138597 6 7 0 2.175086 0.484707 -0.902259 7 1 0 1.774133 0.862796 2.955143 8 1 0 0.183788 -0.140163 -0.944328 9 1 0 -0.153881 0.072413 1.528488 10 1 0 3.969335 1.406024 1.817656 11 1 0 4.151017 1.139454 -0.648098 12 47 0 2.425486 0.212796 -3.128365 13 47 0 0.259596 0.649726 -4.941878 14 47 0 2.765907 -0.311200 -5.759160 15 47 0 5.009925 -0.775144 -4.151634 16 47 0 7.405865 -1.936172 -3.532678 17 47 0 6.805472 0.484831 -2.255318 18 47 0 6.878439 2.627396 -0.678496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402956 0.000000 3 C 2.421548 1.408699 0.000000 4 C 2.766225 2.423963 1.406291 0.000000 5 C 2.347605 2.769440 2.422931 1.404460 0.000000 6 N 1.362655 2.420516 2.810018 2.419038 1.361722 7 H 3.412699 2.172434 1.086554 2.171207 3.414389 8 H 1.085187 2.174256 3.417272 3.850695 3.311290 9 H 2.157892 1.085422 2.180385 3.419826 3.854204 10 H 3.850713 3.422924 2.182723 1.085448 2.152754 11 H 3.318993 3.856080 3.415343 2.170346 1.086978 12 Ag 3.174174 4.517169 5.066223 4.515445 3.171338 13 Ag 4.723201 6.063761 7.013287 6.831439 5.647317 14 Ag 5.765170 7.149160 7.763129 7.154189 5.770151 15 Ag 5.652886 6.804645 6.963132 6.017419 4.708216 16 Ag 7.494696 8.364231 8.186715 7.097114 6.097505 17 Ag 6.143768 6.868738 6.432244 5.129986 4.187525 18 Ag 6.383950 6.731696 5.912887 4.516557 4.077901 6 7 8 9 10 6 N 0.000000 7 H 3.896571 0.000000 8 H 2.087463 4.329088 0.000000 9 H 3.391549 2.525329 2.504801 0.000000 10 H 3.386162 2.531380 4.934533 4.343160 0.000000 11 H 2.097044 4.325443 4.179004 4.940470 2.486766 12 Ag 2.256586 6.152709 3.149572 5.325328 5.316990 13 Ag 4.473797 8.043766 4.075546 6.509216 7.747609 14 Ag 4.957017 8.848783 5.466187 7.860161 7.861630 15 Ag 4.492435 7.978689 5.829375 7.723149 6.439934 16 Ag 6.335677 9.035621 7.879315 9.316629 7.183737 17 Ag 4.824028 7.253008 6.779086 7.932204 5.047909 18 Ag 5.173269 6.509308 7.249028 7.800784 4.023109 11 12 13 14 15 11 H 0.000000 12 Ag 3.160360 0.000000 13 Ag 5.815457 2.858464 0.000000 14 Ag 5.490526 2.703986 2.805873 0.000000 15 Ag 4.083892 2.949988 5.021988 2.799106 0.000000 16 Ag 5.326755 5.439275 7.729287 5.396940 2.733427 17 Ag 3.171407 4.474426 7.077661 5.406353 2.899576 18 Ag 3.107045 5.626806 8.117678 7.166687 5.208773 16 17 18 16 Ag 0.000000 17 Ag 2.802387 0.000000 18 Ag 5.408390 2.661255 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1337142 0.0766764 0.0562068 Leave Link 202 at Wed Jul 16 02:08:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.5160655286 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:08:25 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18537. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1143 NPtTot= 219012 NUsed= 227086 NTot= 227118 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:08:41 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:08:52 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 02:09:03 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119427. IEnd= 435049 IEndB= 435049 NGot=1009254400 MDV= 278350222 LenX= 278350222 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84125196985 DIIS: error= 1.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84125196985 IErMin= 1 ErrMin= 1.27D-04 ErrMax= 1.27D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=6.29D-04 OVMax= 8.70D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84126052931 Delta-E= -0.000008559457 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126052931 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-01 0.108D+01 Coeff: -0.781D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=1.16D-04 DE=-8.56D-06 OVMax= 1.96D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84126061124 Delta-E= -0.000000081934 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84126061124 IErMin= 3 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-01 0.621D+00 0.432D+00 Coeff: -0.533D-01 0.621D+00 0.432D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=6.27D-05 DE=-8.19D-08 OVMax= 1.19D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84126067999 Delta-E= -0.000000068742 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126067999 IErMin= 4 ErrMin= 6.25D-06 ErrMax= 6.25D-06 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.133D+00 0.238D+00 0.642D+00 Coeff: -0.136D-01 0.133D+00 0.238D+00 0.642D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=2.62D-05 DE=-6.87D-08 OVMax= 2.85D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84126068439 Delta-E= -0.000000004404 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126068439 IErMin= 5 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.163D-01 0.108D+00 0.409D+00 0.470D+00 Coeff: -0.285D-02 0.163D-01 0.108D+00 0.409D+00 0.470D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=1.20D-05 DE=-4.40D-09 OVMax= 1.47D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84126068588 Delta-E= -0.000000001485 Rises=F Damp=F DIIS: error= 8.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126068588 IErMin= 6 ErrMin= 8.33D-07 ErrMax= 8.33D-07 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 4.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.109D-01 0.307D-01 0.143D+00 0.260D+00 0.577D+00 Coeff: 0.334D-03-0.109D-01 0.307D-01 0.143D+00 0.260D+00 0.577D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.65D-08 MaxDP=2.91D-06 DE=-1.49D-09 OVMax= 8.72D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84126068601 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126068601 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 4.64D-11 BMatP= 4.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.609D-03-0.834D-02-0.212D-02 0.893D-02 0.611D-01 0.290D+00 Coeff-Com: 0.650D+00 Coeff: 0.609D-03-0.834D-02-0.212D-02 0.893D-02 0.611D-01 0.290D+00 Coeff: 0.650D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=1.82D-06 DE=-1.31D-10 OVMax= 5.17D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84126068601 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.84126068601 IErMin= 8 ErrMin= 6.90D-08 ErrMax= 6.90D-08 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 4.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.274D-02-0.383D-02-0.862D-02 0.344D-02 0.790D-01 Coeff-Com: 0.314D+00 0.619D+00 Coeff: 0.240D-03-0.274D-02-0.383D-02-0.862D-02 0.344D-02 0.790D-01 Coeff: 0.314D+00 0.619D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=8.87D-07 DE= 1.82D-12 OVMax= 2.53D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84126068600 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 3.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1268.84126068601 IErMin= 9 ErrMin= 3.98D-08 ErrMax= 3.98D-08 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-04 0.982D-03-0.870D-03-0.593D-02-0.150D-01-0.377D-01 Coeff-Com: -0.469D-01 0.305D+00 0.800D+00 Coeff: -0.502D-04 0.982D-03-0.870D-03-0.593D-02-0.150D-01-0.377D-01 Coeff: -0.469D-01 0.305D+00 0.800D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=6.85D-07 DE= 3.64D-12 OVMax= 2.77D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84126068604 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84126068604 IErMin=10 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 3.76D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-04 0.114D-02 0.305D-03-0.206D-02-0.989D-02-0.371D-01 Coeff-Com: -0.928D-01 0.513D-01 0.475D+00 0.614D+00 Coeff: -0.776D-04 0.114D-02 0.305D-03-0.206D-02-0.989D-02-0.371D-01 Coeff: -0.928D-01 0.513D-01 0.475D+00 0.614D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=4.24D-07 DE=-4.00D-11 OVMax= 8.16D-07 SCF Done: E(UB+HF-LYP) = -1268.84126069 A.U. after 10 cycles Convg = 0.5979D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246189922768D+02 PE=-6.302118675612D+03 EE= 2.642142357121D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 02:12:05 2008, MaxMem= 1009254400 cpu: 680.1 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18537. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:12:24 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:12:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:13:50 2008, MaxMem= 1009254400 cpu: 254.6 (Enter /share/apps//g03/l716.exe) Dipole =-2.15777508D+00-5.43367070D-01 1.18387293D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012499 0.000025478 -0.000012950 2 6 -0.000012434 -0.000001926 0.000005750 3 6 0.000003557 -0.000006893 -0.000006356 4 6 -0.000009791 0.000023945 -0.000005989 5 6 -0.000016220 -0.000019328 -0.000024424 6 7 -0.000023485 -0.000007820 -0.000008736 7 1 -0.000006644 0.000016238 0.000000946 8 1 -0.000002661 -0.000020537 -0.000001850 9 1 -0.000005409 -0.000000733 -0.000004202 10 1 0.000000817 0.000015689 -0.000002168 11 1 -0.000012484 0.000009157 0.000027042 12 47 -0.000071347 -0.000027430 0.000049331 13 47 0.000068953 -0.000038029 0.000018052 14 47 0.000003003 0.000021137 -0.000024279 15 47 0.000078534 -0.000016684 0.000016287 16 47 0.000023866 0.000000876 0.000008602 17 47 -0.000059541 0.000057416 0.000025518 18 47 0.000028786 -0.000030554 -0.000060573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078534 RMS 0.000027899 Leave Link 716 at Wed Jul 16 02:14:01 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102266 RMS 0.000027848 Search for a local minimum. Step number 61 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 Trust test= 1.08D+00 RLast= 2.51D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00004 0.00052 0.00105 0.00258 0.00442 Eigenvalues --- 0.00596 0.00687 0.00931 0.01286 0.01850 Eigenvalues --- 0.01935 0.01994 0.02021 0.02047 0.02146 Eigenvalues --- 0.02173 0.02190 0.02473 0.03068 0.03314 Eigenvalues --- 0.04056 0.05032 0.05958 0.07497 0.08471 Eigenvalues --- 0.09767 0.10147 0.14966 0.15977 0.15995 Eigenvalues --- 0.16016 0.16126 0.16992 0.22025 0.22597 Eigenvalues --- 0.23297 0.27813 0.34931 0.34983 0.35185 Eigenvalues --- 0.35694 0.35800 0.41315 0.42271 0.44397 Eigenvalues --- 0.45508 0.51326 0.550361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.65531971D-07. Quartic linear search produced a step of 0.08620. Iteration 1 RMS(Cart)= 0.00685438 RMS(Int)= 0.00003393 Iteration 2 RMS(Cart)= 0.00006281 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65120 0.00001 0.00000 0.00001 0.00001 2.65122 R2 2.57505 0.00000 0.00000 -0.00004 -0.00004 2.57501 R3 2.05071 0.00001 0.00000 0.00001 0.00001 2.05072 R4 2.66206 0.00000 0.00000 0.00000 0.00001 2.66206 R5 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R6 2.65750 0.00000 0.00000 0.00001 0.00001 2.65751 R7 2.05329 0.00000 0.00000 0.00000 0.00001 2.05329 R8 2.65404 0.00000 0.00000 0.00001 0.00001 2.65405 R9 2.05120 0.00001 0.00000 0.00000 0.00000 2.05120 R10 2.57328 -0.00001 0.00000 0.00005 0.00006 2.57334 R11 2.05409 -0.00002 0.00000 0.00003 0.00003 2.05412 R12 4.26433 0.00000 0.00003 0.00012 0.00015 4.26448 R13 5.40171 -0.00005 0.00008 0.00053 0.00060 5.40232 R14 5.10979 0.00002 -0.00005 -0.00001 -0.00006 5.10973 R15 5.57467 0.00010 -0.00009 -0.00072 -0.00081 5.57386 R16 5.30233 -0.00003 0.00004 0.00027 0.00031 5.30264 R17 5.28954 -0.00002 0.00010 0.00113 0.00122 5.29077 R18 5.16543 0.00000 -0.00002 -0.00002 -0.00003 5.16539 R19 5.47940 -0.00003 0.00011 0.00020 0.00032 5.47972 R20 5.29574 0.00000 0.00004 0.00070 0.00073 5.29648 R21 5.02904 -0.00007 0.00008 0.00013 0.00021 5.02925 A1 2.13166 0.00001 0.00000 0.00000 0.00000 2.13166 A2 2.11692 -0.00001 0.00001 0.00000 0.00001 2.11693 A3 2.03460 0.00000 -0.00001 -0.00001 -0.00002 2.03459 A4 2.07546 -0.00001 0.00000 0.00000 0.00000 2.07546 A5 2.08958 0.00000 0.00000 0.00001 0.00001 2.08958 A6 2.11815 0.00000 0.00000 0.00000 0.00000 2.11814 A7 2.07482 0.00000 0.00000 0.00000 0.00000 2.07483 A8 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A9 2.10496 0.00000 0.00000 0.00000 0.00000 2.10496 A10 2.07849 0.00000 0.00000 0.00001 0.00001 2.07850 A11 2.12569 0.00000 0.00000 -0.00007 -0.00007 2.12562 A12 2.07900 -0.00001 0.00000 0.00006 0.00006 2.07907 A13 2.12869 0.00001 0.00000 -0.00002 -0.00002 2.12867 A14 2.10569 -0.00003 0.00001 0.00010 0.00011 2.10579 A15 2.04881 0.00002 -0.00001 -0.00008 -0.00008 2.04872 A16 2.07723 -0.00001 0.00000 0.00001 0.00001 2.07725 A17 2.10408 -0.00001 0.00004 0.00055 0.00059 2.10466 A18 2.10156 0.00002 -0.00003 -0.00056 -0.00060 2.10097 A19 2.12160 -0.00001 -0.00022 -0.00133 -0.00154 2.12005 A20 3.06556 0.00003 0.00022 0.00077 0.00099 3.06655 A21 2.07117 0.00003 0.00017 0.00096 0.00112 2.07229 A22 2.08856 -0.00002 0.00004 0.00034 0.00038 2.08894 A23 2.22130 0.00001 -0.00001 -0.00021 -0.00022 2.22108 A24 2.55281 0.00002 -0.00023 -0.00501 -0.00526 2.54756 A25 1.74176 0.00004 -0.00023 -0.00307 -0.00330 1.73846 A26 2.69786 -0.00002 0.00029 0.00609 0.00640 2.70425 A27 2.49811 -0.00001 -0.00025 -0.00654 -0.00680 2.49130 A28 2.42542 0.00007 0.00033 -0.00192 -0.00160 2.42382 A29 2.85683 -0.00007 -0.00033 0.00201 0.00168 2.85851 D1 0.00166 0.00000 -0.00001 -0.00004 -0.00005 0.00161 D2 -3.14069 0.00000 -0.00001 0.00000 0.00000 -3.14069 D3 -3.13711 0.00000 0.00000 -0.00005 -0.00005 -3.13716 D4 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D5 -0.00283 0.00000 0.00001 -0.00001 -0.00001 -0.00283 D6 3.11209 0.00001 0.00007 -0.00006 0.00001 3.11211 D7 3.13607 0.00000 0.00000 -0.00001 0.00000 3.13607 D8 -0.03220 0.00001 0.00007 -0.00005 0.00002 -0.03218 D9 0.00079 0.00000 0.00000 0.00005 0.00005 0.00084 D10 -3.14084 0.00000 0.00000 0.00008 0.00008 -3.14076 D11 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D12 0.00152 0.00000 0.00000 0.00003 0.00004 0.00156 D13 -0.00200 0.00000 0.00001 -0.00001 0.00000 -0.00200 D14 -3.14138 0.00000 -0.00001 -0.00004 -0.00005 -3.14143 D15 3.13964 0.00000 0.00000 -0.00004 -0.00003 3.13960 D16 0.00026 0.00000 -0.00001 -0.00007 -0.00008 0.00018 D17 0.00087 0.00000 -0.00001 -0.00005 -0.00006 0.00081 D18 -3.14001 0.00000 -0.00003 -0.00013 -0.00017 -3.14017 D19 3.14031 0.00000 0.00001 -0.00002 -0.00001 3.14030 D20 -0.00057 0.00000 -0.00002 -0.00010 -0.00012 -0.00069 D21 0.00154 0.00000 0.00000 0.00006 0.00006 0.00160 D22 -3.11342 -0.00001 -0.00006 0.00009 0.00002 -3.11340 D23 -3.14075 0.00000 0.00002 0.00014 0.00016 -3.14059 D24 0.02747 0.00000 -0.00004 0.00017 0.00013 0.02760 D25 0.58617 0.00001 -0.00034 0.00531 0.00497 0.59114 D26 -1.45974 0.00000 0.00129 0.01973 0.02102 -1.43872 D27 -2.48979 -0.00003 -0.00022 0.00595 0.00573 -2.48405 D28 -2.58247 0.00002 -0.00027 0.00528 0.00500 -2.57747 D29 1.65481 0.00001 0.00136 0.01969 0.02105 1.67586 D30 0.62476 -0.00002 -0.00015 0.00592 0.00576 0.63052 D31 0.23464 0.00004 -0.00015 -0.00600 -0.00613 0.22852 D32 -0.60645 -0.00003 0.00004 -0.00613 -0.00609 -0.61254 D33 -2.84259 0.00000 -0.00002 -0.00530 -0.00531 -2.84789 D34 2.59951 -0.00007 0.00016 -0.00544 -0.00527 2.59424 D35 2.74805 0.00003 -0.00032 -0.00144 -0.00174 2.74631 D36 -0.96811 -0.00010 -0.00017 -0.00472 -0.00489 -0.97300 D37 -0.46077 -0.00010 0.00019 -0.00423 -0.00404 -0.46481 D38 0.31387 -0.00002 0.00005 -0.00230 -0.00225 0.31162 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.033080 0.001800 NO RMS Displacement 0.006912 0.001200 NO Predicted change in Energy=-3.870581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:14:12 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990593 0.190481 -0.297836 2 6 0 0.808404 0.312988 1.087842 3 6 0 1.885729 0.756171 1.879928 4 6 0 3.107711 1.061978 1.254698 5 6 0 3.218063 0.914384 -0.137622 6 7 0 2.176155 0.484483 -0.901807 7 1 0 1.773614 0.859720 2.955713 8 1 0 0.185850 -0.143406 -0.944791 9 1 0 -0.152837 0.067306 1.528074 10 1 0 3.968240 1.407002 1.819185 11 1 0 4.150965 1.142255 -0.646860 12 47 0 2.428831 0.214611 -3.127984 13 47 0 0.264103 0.662115 -4.940810 14 47 0 2.767583 -0.305201 -5.759792 15 47 0 5.009263 -0.782065 -4.151658 16 47 0 7.400030 -1.946053 -3.518500 17 47 0 6.802988 0.485134 -2.258177 18 47 0 6.873440 2.638621 -0.696001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402963 0.000000 3 C 2.421555 1.408702 0.000000 4 C 2.766235 2.423972 1.406296 0.000000 5 C 2.347622 2.769459 2.422943 1.404463 0.000000 6 N 1.362636 2.420508 2.810019 2.419051 1.361751 7 H 3.412709 2.172438 1.086556 2.171215 3.414402 8 H 1.085192 2.174274 3.417289 3.850711 3.311308 9 H 2.157904 1.085424 2.180387 3.419836 3.854225 10 H 3.850726 3.422908 2.182687 1.085449 2.152797 11 H 3.318983 3.856111 3.415408 2.170425 1.086993 12 Ag 3.174720 4.517594 5.066303 4.515175 3.170936 13 Ag 4.723074 6.063233 7.011489 6.828638 5.644477 14 Ag 5.765098 7.149170 7.763343 7.154574 5.770538 15 Ag 5.652212 6.804316 6.964385 6.020388 4.711562 16 Ag 7.484540 8.352916 8.176341 7.089124 6.091082 17 Ag 6.141148 6.867352 6.432480 5.131092 4.187206 18 Ag 6.384342 6.736122 5.920835 4.524571 4.080019 6 7 8 9 10 6 N 0.000000 7 H 3.896575 0.000000 8 H 2.087440 4.329109 0.000000 9 H 3.391542 2.525329 2.504829 0.000000 10 H 3.386208 2.531323 4.934552 4.343133 0.000000 11 H 2.097031 4.325523 4.178974 4.940502 2.486937 12 Ag 2.256666 6.152791 3.150472 5.325935 5.316583 13 Ag 4.472252 8.041936 4.077150 6.509538 7.744225 14 Ag 4.957157 8.849013 5.465872 7.860064 7.862195 15 Ag 4.493571 7.979950 5.827280 7.721920 6.444122 16 Ag 6.327990 9.024652 7.868794 9.304156 7.177120 17 Ag 4.821548 7.253934 6.775438 7.930559 5.050794 18 Ag 5.171765 6.519795 7.247443 7.805558 4.035249 11 12 13 14 15 11 H 0.000000 12 Ag 3.159469 0.000000 13 Ag 5.811732 2.858783 0.000000 14 Ag 5.490988 2.703955 2.806037 0.000000 15 Ag 4.089412 2.949559 5.022445 2.799754 0.000000 16 Ag 5.323569 5.434500 7.729616 5.401421 2.733409 17 Ag 3.171967 4.467997 7.069997 5.400966 2.899744 18 Ag 3.106992 5.616486 8.099895 7.153050 5.207477 16 17 18 16 Ag 0.000000 17 Ag 2.802775 0.000000 18 Ag 5.409532 2.661365 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1335344 0.0767413 0.0563582 Leave Link 202 at Wed Jul 16 02:14:23 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.7880495440 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:14:34 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18540. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:14:50 2008, MaxMem= 1009254400 cpu: 20.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:15:01 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10211.7876486023 Leave Link 401 at Wed Jul 16 02:15:21 2008, MaxMem= 1009254400 cpu: 38.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84124546808 DIIS: error= 9.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84124546808 IErMin= 1 ErrMin= 9.70D-05 ErrMax= 9.70D-05 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.31D-05 MaxDP=1.12D-03 OVMax= 1.28D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84126072961 Delta-E= -0.000015261530 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126072961 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 1.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-01 0.106D+01 Coeff: -0.620D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.17D-06 MaxDP=2.02D-04 DE=-1.53D-05 OVMax= 4.42D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84126077339 Delta-E= -0.000000043778 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84126077339 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 3.24D-05 EMaxC= 1.00D-01 BMatC= 6.30D-07 BMatP= 2.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-01 0.682D+00 0.367D+00 Coeff: -0.488D-01 0.682D+00 0.367D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=1.34D-04 DE=-4.38D-08 OVMax= 2.38D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84126099127 Delta-E= -0.000000217879 Rises=F Damp=F DIIS: error= 8.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126099127 IErMin= 4 ErrMin= 8.96D-06 ErrMax= 8.96D-06 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 2.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-01 0.164D+00 0.172D+00 0.678D+00 Coeff: -0.139D-01 0.164D+00 0.172D+00 0.678D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.31D-07 MaxDP=3.29D-05 DE=-2.18D-07 OVMax= 8.14D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84126099576 Delta-E= -0.000000004486 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126099576 IErMin= 5 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02-0.539D-03 0.617D-01 0.447D+00 0.493D+00 Coeff: -0.145D-02-0.539D-03 0.617D-01 0.447D+00 0.493D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=2.29D-05 DE=-4.49D-09 OVMax= 3.78D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84126099916 Delta-E= -0.000000003400 Rises=F Damp=F DIIS: error= 9.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126099916 IErMin= 6 ErrMin= 9.91D-07 ErrMax= 9.91D-07 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 1.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-03-0.194D-01 0.156D-01 0.143D+00 0.234D+00 0.626D+00 Coeff: 0.848D-03-0.194D-01 0.156D-01 0.143D+00 0.234D+00 0.626D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=6.93D-06 DE=-3.40D-09 OVMax= 2.12D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84126099944 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126099944 IErMin= 7 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 6.99D-11 BMatP= 5.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.552D-03-0.849D-02-0.138D-02 0.312D-02 0.363D-01 0.279D+00 Coeff-Com: 0.691D+00 Coeff: 0.552D-03-0.849D-02-0.138D-02 0.312D-02 0.363D-01 0.279D+00 Coeff: 0.691D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.16D-08 MaxDP=4.55D-06 DE=-2.81D-10 OVMax= 1.43D-05 Cycle 8 Pass 1 IDiag 1: E= -1268.84126099953 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84126099953 IErMin= 8 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 6.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.817D-03-0.370D-02-0.258D-01-0.267D-01 0.267D-01 Coeff-Com: 0.383D+00 0.647D+00 Coeff: 0.138D-03-0.817D-03-0.370D-02-0.258D-01-0.267D-01 0.267D-01 Coeff: 0.383D+00 0.647D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=2.84D-06 DE=-9.23D-11 OVMax= 1.19D-05 Cycle 9 Pass 1 IDiag 1: E= -1268.84126099954 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 8.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84126099954 IErMin= 9 ErrMin= 8.76D-08 ErrMax= 8.76D-08 EMaxC= 1.00D-01 BMatC= 5.12D-12 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.270D-02-0.970D-03-0.149D-01-0.284D-01-0.853D-01 Coeff-Com: -0.517D-01 0.337D+00 0.842D+00 Coeff: -0.126D-03 0.270D-02-0.970D-03-0.149D-01-0.284D-01-0.853D-01 Coeff: -0.517D-01 0.337D+00 0.842D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=2.02D-06 DE=-1.09D-11 OVMax= 8.85D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84126099956 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.99D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84126099956 IErMin=10 ErrMin= 1.99D-08 ErrMax= 1.99D-08 EMaxC= 1.00D-01 BMatC= 8.71D-13 BMatP= 5.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.798D-04 0.138D-02 0.266D-03-0.303D-02-0.903D-02-0.433D-01 Coeff-Com: -0.949D-01 0.558D-01 0.403D+00 0.690D+00 Coeff: -0.798D-04 0.138D-02 0.266D-03-0.303D-02-0.903D-02-0.433D-01 Coeff: -0.949D-01 0.558D-01 0.403D+00 0.690D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=7.78D-07 DE=-1.73D-11 OVMax= 2.34D-06 Cycle 11 Pass 1 IDiag 1: E= -1268.84126099957 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84126099957 IErMin=11 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 8.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-04 0.113D-03 0.302D-03 0.163D-02 0.120D-02-0.380D-02 Coeff-Com: -0.314D-01-0.345D-01 0.224D-01 0.343D+00 0.701D+00 Coeff: -0.127D-04 0.113D-03 0.302D-03 0.163D-02 0.120D-02-0.380D-02 Coeff: -0.314D-01-0.345D-01 0.224D-01 0.343D+00 0.701D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=3.00D-07 DE=-1.09D-11 OVMax= 7.50D-07 SCF Done: E(UB+HF-LYP) = -1268.84126100 A.U. after 11 cycles Convg = 0.4800D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246189383141D+02 PE=-6.302665258341D+03 EE= 2.642417009483D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 02:18:36 2008, MaxMem= 1009254400 cpu: 732.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18540. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:18:55 2008, MaxMem= 1009254400 cpu: 33.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:19:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:20:20 2008, MaxMem= 1009254400 cpu: 252.8 (Enter /share/apps//g03/l716.exe) Dipole =-2.15827571D+00-5.45866110D-01 1.18993330D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008898 0.000021585 -0.000025540 2 6 -0.000008355 -0.000004004 0.000008992 3 6 -0.000000265 -0.000012150 -0.000007679 4 6 -0.000009064 0.000027888 -0.000006223 5 6 -0.000027829 -0.000018054 -0.000019845 6 7 0.000027732 0.000005001 -0.000002469 7 1 -0.000007517 0.000018447 -0.000001626 8 1 -0.000001704 -0.000018357 0.000002723 9 1 -0.000004020 0.000000056 -0.000005146 10 1 -0.000002128 0.000014900 -0.000002506 11 1 -0.000014487 0.000004839 0.000021275 12 47 -0.000100467 -0.000022848 0.000052270 13 47 0.000086128 -0.000042033 0.000016395 14 47 0.000016721 0.000005743 -0.000015338 15 47 0.000063051 0.000001167 0.000015264 16 47 0.000021397 0.000009754 0.000009290 17 47 -0.000075571 0.000067091 0.000022108 18 47 0.000027480 -0.000059025 -0.000061943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100467 RMS 0.000031460 Leave Link 716 at Wed Jul 16 02:20:31 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093183 RMS 0.000025570 Search for a local minimum. Step number 62 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 Trust test= 8.10D-01 RLast= 3.63D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00056 0.00138 0.00218 0.00413 Eigenvalues --- 0.00537 0.00734 0.00975 0.01151 0.01843 Eigenvalues --- 0.01934 0.01992 0.02020 0.02044 0.02131 Eigenvalues --- 0.02154 0.02195 0.02409 0.02894 0.03323 Eigenvalues --- 0.03978 0.04928 0.05825 0.07484 0.08455 Eigenvalues --- 0.09763 0.10734 0.13724 0.15982 0.15994 Eigenvalues --- 0.16020 0.16125 0.16511 0.22025 0.22591 Eigenvalues --- 0.23269 0.27094 0.34931 0.34983 0.35185 Eigenvalues --- 0.35607 0.35765 0.41281 0.42240 0.44396 Eigenvalues --- 0.45465 0.51323 0.550981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.17918883D-07. Quartic linear search produced a step of -0.15754. Iteration 1 RMS(Cart)= 0.00425071 RMS(Int)= 0.00003797 Iteration 2 RMS(Cart)= 0.00013146 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65122 0.00001 0.00000 0.00002 0.00002 2.65124 R2 2.57501 -0.00001 0.00001 -0.00002 -0.00002 2.57499 R3 2.05072 0.00000 0.00000 0.00002 0.00002 2.05074 R4 2.66206 0.00000 0.00000 0.00003 0.00003 2.66209 R5 2.05115 0.00000 0.00000 0.00001 0.00001 2.05116 R6 2.65751 0.00000 0.00000 0.00000 0.00000 2.65751 R7 2.05329 0.00000 0.00000 0.00001 0.00001 2.05331 R8 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R9 2.05120 0.00000 0.00000 0.00002 0.00002 2.05122 R10 2.57334 -0.00003 -0.00001 0.00005 0.00004 2.57337 R11 2.05412 -0.00002 0.00000 -0.00003 -0.00003 2.05409 R12 4.26448 -0.00001 -0.00002 0.00008 0.00006 4.26454 R13 5.40232 -0.00006 -0.00009 -0.00079 -0.00088 5.40144 R14 5.10973 0.00003 0.00001 -0.00040 -0.00039 5.10934 R15 5.57386 0.00007 0.00013 0.00065 0.00077 5.57463 R16 5.30264 -0.00004 -0.00005 0.00033 0.00027 5.30292 R17 5.29077 -0.00004 -0.00019 0.00080 0.00062 5.29139 R18 5.16539 -0.00001 0.00001 -0.00019 -0.00019 5.16521 R19 5.47972 -0.00005 -0.00005 -0.00018 -0.00023 5.47949 R20 5.29648 0.00000 -0.00012 0.00062 0.00050 5.29698 R21 5.02925 -0.00009 -0.00003 0.00014 0.00010 5.02935 A1 2.13166 0.00001 0.00000 -0.00001 -0.00001 2.13165 A2 2.11693 -0.00001 0.00000 0.00005 0.00005 2.11698 A3 2.03459 0.00000 0.00000 -0.00004 -0.00004 2.03455 A4 2.07546 -0.00001 0.00000 0.00000 0.00000 2.07546 A5 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A6 2.11814 0.00000 0.00000 -0.00001 -0.00001 2.11814 A7 2.07483 0.00000 0.00000 0.00001 0.00001 2.07483 A8 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A9 2.10496 0.00000 0.00000 -0.00001 -0.00001 2.10495 A10 2.07850 0.00000 0.00000 -0.00002 -0.00002 2.07848 A11 2.12562 0.00000 0.00001 0.00002 0.00003 2.12565 A12 2.07907 0.00000 -0.00001 0.00000 -0.00001 2.07906 A13 2.12867 0.00001 0.00000 0.00002 0.00002 2.12869 A14 2.10579 -0.00002 -0.00002 -0.00004 -0.00006 2.10573 A15 2.04872 0.00001 0.00001 0.00002 0.00004 2.04876 A16 2.07725 -0.00001 0.00000 0.00000 0.00000 2.07725 A17 2.10466 -0.00003 -0.00009 0.00060 0.00051 2.10517 A18 2.10097 0.00003 0.00009 -0.00057 -0.00048 2.10049 A19 2.12005 -0.00001 0.00024 -0.00081 -0.00060 2.11945 A20 3.06655 0.00003 -0.00016 0.00286 0.00271 3.06925 A21 2.07229 0.00004 -0.00018 0.00048 0.00034 2.07263 A22 2.08894 -0.00003 -0.00006 0.00037 0.00030 2.08925 A23 2.22108 0.00001 0.00003 -0.00005 -0.00002 2.22106 A24 2.54756 0.00002 0.00083 0.00101 0.00184 2.54940 A25 1.73846 0.00003 0.00052 0.00012 0.00065 1.73911 A26 2.70425 -0.00002 -0.00101 0.00006 -0.00096 2.70329 A27 2.49130 0.00000 0.00107 -0.00109 -0.00001 2.49129 A28 2.42382 0.00008 0.00025 0.00244 0.00269 2.42651 A29 2.85851 -0.00008 -0.00026 -0.00234 -0.00261 2.85590 D1 0.00161 0.00000 0.00001 -0.00001 0.00000 0.00161 D2 -3.14069 0.00000 0.00000 -0.00005 -0.00005 -3.14075 D3 -3.13716 0.00000 0.00001 -0.00007 -0.00006 -3.13722 D4 0.00372 0.00000 0.00000 -0.00011 -0.00011 0.00361 D5 -0.00283 0.00000 0.00000 0.00002 0.00002 -0.00281 D6 3.11211 0.00001 0.00000 0.00149 0.00149 3.11360 D7 3.13607 0.00000 0.00000 0.00007 0.00007 3.13614 D8 -0.03218 0.00001 0.00000 0.00154 0.00154 -0.03064 D9 0.00084 0.00000 -0.00001 0.00000 -0.00001 0.00083 D10 -3.14076 -0.00001 -0.00001 -0.00006 -0.00008 -3.14083 D11 -3.14002 0.00000 0.00000 0.00004 0.00004 -3.13998 D12 0.00156 0.00000 -0.00001 -0.00002 -0.00003 0.00154 D13 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D14 -3.14143 0.00000 0.00001 -0.00009 -0.00008 -3.14151 D15 3.13960 0.00000 0.00001 0.00007 0.00007 3.13967 D16 0.00018 0.00000 0.00001 -0.00003 -0.00002 0.00016 D17 0.00081 0.00001 0.00001 0.00000 0.00001 0.00082 D18 -3.14017 0.00000 0.00003 -0.00029 -0.00026 -3.14043 D19 3.14030 0.00000 0.00000 0.00010 0.00010 3.14039 D20 -0.00069 0.00000 0.00002 -0.00019 -0.00017 -0.00086 D21 0.00160 0.00000 -0.00001 -0.00001 -0.00002 0.00157 D22 -3.11340 -0.00001 0.00000 -0.00150 -0.00150 -3.11490 D23 -3.14059 0.00000 -0.00003 0.00026 0.00024 -3.14035 D24 0.02760 0.00000 -0.00002 -0.00122 -0.00124 0.02636 D25 0.59114 0.00001 -0.00078 -0.00329 -0.00407 0.58707 D26 -1.43872 0.00000 -0.00331 -0.01496 -0.01828 -1.45699 D27 -2.48405 -0.00002 -0.00090 -0.00389 -0.00479 -2.48884 D28 -2.57747 0.00002 -0.00079 -0.00179 -0.00258 -2.58004 D29 1.67586 0.00001 -0.00332 -0.01346 -0.01678 1.65908 D30 0.63052 -0.00001 -0.00091 -0.00239 -0.00329 0.62723 D31 0.22852 0.00003 0.00097 0.00134 0.00229 0.23081 D32 -0.61254 0.00000 0.00096 0.00185 0.00280 -0.60974 D33 -2.84789 0.00000 0.00084 0.00079 0.00162 -2.84627 D34 2.59424 -0.00003 0.00083 0.00131 0.00213 2.59637 D35 2.74631 0.00003 0.00027 0.00024 0.00050 2.74681 D36 -0.97300 -0.00006 0.00077 -0.00482 -0.00404 -0.97705 D37 -0.46481 -0.00006 0.00064 0.00111 0.00174 -0.46307 D38 0.31162 -0.00001 0.00035 0.00207 0.00243 0.31405 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.017438 0.001800 NO RMS Displacement 0.004371 0.001200 NO Predicted change in Energy=-3.694055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:20:42 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989346 0.190896 -0.297366 2 6 0 0.807320 0.315952 1.088117 3 6 0 1.885341 0.758716 1.879521 4 6 0 3.107831 1.061555 1.253842 5 6 0 3.217970 0.911511 -0.138231 6 7 0 2.175385 0.482034 -0.901767 7 1 0 1.773343 0.864262 2.955129 8 1 0 0.184132 -0.142817 -0.943840 9 1 0 -0.154336 0.072559 1.528721 10 1 0 3.968891 1.406208 1.817767 11 1 0 4.151182 1.137299 -0.647791 12 47 0 2.427910 0.211222 -3.127879 13 47 0 0.261157 0.653910 -4.938734 14 47 0 2.768252 -0.301982 -5.760564 15 47 0 5.010497 -0.779679 -4.152898 16 47 0 7.404492 -1.940223 -3.526067 17 47 0 6.803185 0.485971 -2.257585 18 47 0 6.876826 2.633128 -0.686773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.421582 1.408719 0.000000 4 C 2.766274 2.423993 1.406296 0.000000 5 C 2.347631 2.769450 2.422926 1.404461 0.000000 6 N 1.362627 2.420501 2.810025 2.419080 1.361771 7 H 3.412740 2.172459 1.086562 2.171213 3.414390 8 H 1.085202 2.174324 3.417344 3.850758 3.311312 9 H 2.157917 1.085428 2.180402 3.419855 3.854221 10 H 3.850773 3.422949 2.182714 1.085459 2.152798 11 H 3.318988 3.856087 3.415358 2.170375 1.086976 12 Ag 3.175167 4.517954 5.066378 4.514957 3.170582 13 Ag 4.720905 6.060977 7.009819 6.827717 5.643928 14 Ag 5.766626 7.150632 7.763730 7.153771 5.769353 15 Ag 5.654803 6.807007 6.965869 6.020225 4.710714 16 Ag 7.491347 8.360843 8.183256 7.093623 6.093996 17 Ag 6.142496 6.868262 6.432358 5.130015 4.186468 18 Ag 6.385809 6.734868 5.917281 4.521189 4.080698 6 7 8 9 10 6 N 0.000000 7 H 3.896587 0.000000 8 H 2.087415 4.329176 0.000000 9 H 3.391540 2.525347 2.504896 0.000000 10 H 3.386241 2.531350 4.934608 4.343175 0.000000 11 H 2.097057 4.325472 4.178975 4.940482 2.486869 12 Ag 2.256697 6.152879 3.151176 5.326457 5.316204 13 Ag 4.471120 8.040151 4.074296 6.506810 7.743614 14 Ag 4.957225 8.849479 5.468440 7.862282 7.860696 15 Ag 4.494400 7.981589 5.830733 7.725452 6.442971 16 Ag 6.332285 9.032214 7.876050 9.313327 7.180425 17 Ag 4.822322 7.253607 6.777401 7.931842 5.048618 18 Ag 5.174647 6.514437 7.250111 7.803984 4.029161 11 12 13 14 15 11 H 0.000000 12 Ag 3.158816 0.000000 13 Ag 5.811897 2.858319 0.000000 14 Ag 5.488577 2.703746 2.806182 0.000000 15 Ag 4.086441 2.949967 5.022843 2.800081 0.000000 16 Ag 5.323499 5.436325 7.729967 5.401068 2.733311 17 Ag 3.169982 4.469444 7.072121 5.401150 2.899623 18 Ag 3.109366 5.622942 8.109473 7.158115 5.210033 16 17 18 16 Ag 0.000000 17 Ag 2.803040 0.000000 18 Ag 5.408840 2.661419 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1336039 0.0767111 0.0562837 Leave Link 202 at Wed Jul 16 02:20:55 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.6184234808 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:21:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18537. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:21:22 2008, MaxMem= 1009254400 cpu: 19.6 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:21:33 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 02:21:44 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84124897275 DIIS: error= 1.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84124897275 IErMin= 1 ErrMin= 1.79D-04 ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.65D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=6.22D-04 OVMax= 9.76D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84126129451 Delta-E= -0.000012321754 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126129451 IErMin= 2 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-01 0.108D+01 Coeff: -0.818D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=1.35D-04 DE=-1.23D-05 OVMax= 2.42D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84126141612 Delta-E= -0.000000121609 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84126141612 IErMin= 2 ErrMin= 1.77D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-01 0.609D+00 0.442D+00 Coeff: -0.512D-01 0.609D+00 0.442D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=8.95D-05 DE=-1.22D-07 OVMax= 1.73D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84126148745 Delta-E= -0.000000071331 Rises=F Damp=F DIIS: error= 9.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126148745 IErMin= 4 ErrMin= 9.69D-06 ErrMax= 9.69D-06 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.999D-01 0.287D+00 0.623D+00 Coeff: -0.104D-01 0.999D-01 0.287D+00 0.623D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=2.98D-05 DE=-7.13D-08 OVMax= 3.53D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84126149650 Delta-E= -0.000000009049 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126149650 IErMin= 5 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 3.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.872D-02 0.150D+00 0.377D+00 0.467D+00 Coeff: -0.203D-02 0.872D-02 0.150D+00 0.377D+00 0.467D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=1.76D-05 DE=-9.05D-09 OVMax= 2.05D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84126149827 Delta-E= -0.000000001776 Rises=F Damp=F DIIS: error= 9.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126149827 IErMin= 6 ErrMin= 9.63D-07 ErrMax= 9.63D-07 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 5.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-03-0.126D-01 0.389D-01 0.104D+00 0.245D+00 0.624D+00 Coeff: 0.585D-03-0.126D-01 0.389D-01 0.104D+00 0.245D+00 0.624D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=3.18D-06 DE=-1.78D-09 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 1: E= -1268.84126149839 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126149839 IErMin= 7 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-03-0.737D-02-0.250D-02 0.707D-03 0.548D-01 0.292D+00 Coeff-Com: 0.662D+00 Coeff: 0.549D-03-0.737D-02-0.250D-02 0.707D-03 0.548D-01 0.292D+00 Coeff: 0.662D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=2.28D-06 DE=-1.15D-10 OVMax= 9.57D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84126149843 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84126149843 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 8.28D-12 BMatP= 4.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.255D-02-0.509D-02-0.107D-01 0.326D-02 0.942D-01 Coeff-Com: 0.346D+00 0.574D+00 Coeff: 0.225D-03-0.255D-02-0.509D-02-0.107D-01 0.326D-02 0.942D-01 Coeff: 0.346D+00 0.574D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=1.36D-06 DE=-4.18D-11 OVMax= 3.42D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84126149844 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84126149844 IErMin= 9 ErrMin= 6.26D-08 ErrMax= 6.26D-08 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 8.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.181D-02-0.747D-03-0.570D-02-0.230D-01-0.722D-01 Coeff-Com: -0.101D+00 0.290D+00 0.911D+00 Coeff: -0.112D-03 0.181D-02-0.747D-03-0.570D-02-0.230D-01-0.722D-01 Coeff: -0.101D+00 0.290D+00 0.911D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.14D-06 DE=-1.00D-11 OVMax= 5.45D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84126149845 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84126149845 IErMin=10 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 3.09D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-04 0.113D-02 0.350D-03-0.146D-02-0.111D-01-0.423D-01 Coeff-Com: -0.873D-01 0.399D-01 0.427D+00 0.674D+00 Coeff: -0.790D-04 0.113D-02 0.350D-03-0.146D-02-0.111D-01-0.423D-01 Coeff: -0.873D-01 0.399D-01 0.427D+00 0.674D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.45D-09 MaxDP=4.45D-07 DE=-7.73D-12 OVMax= 1.10D-06 SCF Done: E(UB+HF-LYP) = -1268.84126150 A.U. after 10 cycles Convg = 0.7454D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246188083134D+02 PE=-6.302324960537D+03 EE= 2.642246467244D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 02:24:46 2008, MaxMem= 1009254400 cpu: 680.3 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18537. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:25:05 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:25:16 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:26:30 2008, MaxMem= 1009254400 cpu: 252.4 (Enter /share/apps//g03/l716.exe) Dipole =-2.15773684D+00-5.43224554D-01 1.18637844D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008113 0.000007170 -0.000030525 2 6 -0.000001174 -0.000002467 0.000012271 3 6 -0.000011081 -0.000014372 -0.000011523 4 6 -0.000007569 0.000025023 -0.000008493 5 6 -0.000045326 -0.000011017 -0.000015232 6 7 0.000049180 0.000019409 -0.000000676 7 1 -0.000007990 0.000016245 -0.000005426 8 1 0.000000143 -0.000012386 0.000009661 9 1 -0.000001498 -0.000000729 -0.000006274 10 1 -0.000005251 0.000012147 -0.000007664 11 1 -0.000005006 0.000003201 0.000026040 12 47 -0.000088859 -0.000023932 0.000073539 13 47 0.000077077 -0.000038813 -0.000000296 14 47 0.000020771 -0.000006499 -0.000010042 15 47 0.000035892 0.000014702 -0.000000009 16 47 0.000018665 0.000019358 0.000019052 17 47 -0.000054428 0.000052856 0.000025050 18 47 0.000018340 -0.000059896 -0.000069455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088859 RMS 0.000030075 Leave Link 716 at Wed Jul 16 02:26:40 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098632 RMS 0.000025445 Search for a local minimum. Step number 63 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 Trust test= 1.35D+00 RLast= 2.75D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00057 0.00131 0.00297 0.00416 Eigenvalues --- 0.00553 0.00580 0.00930 0.01135 0.01834 Eigenvalues --- 0.01933 0.01989 0.02021 0.02047 0.02121 Eigenvalues --- 0.02166 0.02220 0.02364 0.02707 0.03325 Eigenvalues --- 0.03925 0.05022 0.05684 0.07451 0.08452 Eigenvalues --- 0.09770 0.10842 0.11417 0.15984 0.15995 Eigenvalues --- 0.16019 0.16126 0.16349 0.22021 0.22609 Eigenvalues --- 0.23312 0.26958 0.34931 0.34983 0.35184 Eigenvalues --- 0.35468 0.35773 0.41231 0.42231 0.44413 Eigenvalues --- 0.45536 0.51334 0.552851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.41670672D-07. Quartic linear search produced a step of 0.49602. Iteration 1 RMS(Cart)= 0.00252877 RMS(Int)= 0.00003484 Iteration 2 RMS(Cart)= 0.00009007 RMS(Int)= 0.00000987 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00001 0.00001 0.00002 2.65125 R2 2.57499 0.00000 -0.00001 -0.00001 -0.00002 2.57497 R3 2.05074 0.00000 0.00001 0.00000 0.00001 2.05075 R4 2.66209 -0.00002 0.00002 0.00000 0.00002 2.66211 R5 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R6 2.65751 0.00000 0.00000 0.00000 0.00000 2.65751 R7 2.05331 0.00000 0.00001 0.00000 0.00001 2.05331 R8 2.65405 -0.00001 0.00000 0.00000 0.00000 2.65404 R9 2.05122 0.00000 0.00001 0.00000 0.00001 2.05123 R10 2.57337 -0.00003 0.00002 0.00001 0.00003 2.57340 R11 2.05409 -0.00001 -0.00002 -0.00001 -0.00002 2.05406 R12 4.26454 -0.00001 0.00003 -0.00010 -0.00007 4.26447 R13 5.40144 -0.00004 -0.00044 -0.00085 -0.00127 5.40017 R14 5.10934 0.00004 -0.00020 0.00016 -0.00004 5.10930 R15 5.57463 0.00006 0.00038 0.00125 0.00162 5.57625 R16 5.30292 -0.00004 0.00014 -0.00039 -0.00027 5.30265 R17 5.29139 -0.00006 0.00031 -0.00008 0.00024 5.29162 R18 5.16521 0.00000 -0.00009 -0.00001 -0.00010 5.16511 R19 5.47949 -0.00004 -0.00011 -0.00079 -0.00090 5.47859 R20 5.29698 -0.00002 0.00025 0.00018 0.00042 5.29740 R21 5.02935 -0.00010 0.00005 -0.00058 -0.00053 5.02882 A1 2.13165 0.00001 -0.00001 0.00001 0.00001 2.13166 A2 2.11698 -0.00002 0.00003 -0.00004 -0.00002 2.11697 A3 2.03455 0.00001 -0.00002 0.00003 0.00001 2.03456 A4 2.07546 -0.00001 0.00000 0.00000 0.00000 2.07546 A5 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A6 2.11814 0.00001 0.00000 0.00001 0.00000 2.11814 A7 2.07483 0.00000 0.00000 0.00000 0.00000 2.07484 A8 2.10340 0.00000 0.00000 0.00001 0.00001 2.10341 A9 2.10495 0.00000 -0.00001 0.00000 -0.00001 2.10494 A10 2.07848 0.00000 -0.00001 0.00000 -0.00001 2.07847 A11 2.12565 0.00000 0.00002 -0.00001 0.00001 2.12565 A12 2.07906 -0.00001 0.00000 0.00001 0.00000 2.07906 A13 2.12869 0.00001 0.00001 0.00000 0.00001 2.12870 A14 2.10573 -0.00003 -0.00003 -0.00004 -0.00007 2.10567 A15 2.04876 0.00002 0.00002 0.00004 0.00006 2.04882 A16 2.07725 -0.00001 0.00000 -0.00001 -0.00001 2.07724 A17 2.10517 -0.00006 0.00025 0.00025 0.00051 2.10568 A18 2.10049 0.00007 -0.00024 -0.00023 -0.00047 2.10002 A19 2.11945 0.00000 -0.00030 0.00066 0.00030 2.11976 A20 3.06925 0.00001 0.00134 0.00068 0.00202 3.07127 A21 2.07263 0.00003 0.00017 -0.00038 -0.00015 2.07247 A22 2.08925 -0.00003 0.00015 -0.00019 -0.00004 2.08921 A23 2.22106 0.00001 -0.00001 0.00011 0.00010 2.22116 A24 2.54940 0.00001 0.00091 -0.00118 -0.00027 2.54913 A25 1.73911 0.00003 0.00032 -0.00093 -0.00060 1.73851 A26 2.70329 -0.00002 -0.00048 0.00242 0.00194 2.70523 A27 2.49129 0.00001 -0.00001 -0.00355 -0.00355 2.48774 A28 2.42651 0.00005 0.00134 -0.00046 0.00087 2.42739 A29 2.85590 -0.00006 -0.00129 0.00057 -0.00073 2.85517 D1 0.00161 0.00000 0.00000 0.00003 0.00003 0.00164 D2 -3.14075 0.00000 -0.00003 0.00002 -0.00001 -3.14076 D3 -3.13722 0.00000 -0.00003 -0.00003 -0.00006 -3.13728 D4 0.00361 0.00000 -0.00005 -0.00004 -0.00010 0.00351 D5 -0.00281 0.00000 0.00001 -0.00003 -0.00002 -0.00284 D6 3.11360 0.00000 0.00074 0.00052 0.00126 3.11486 D7 3.13614 0.00000 0.00004 0.00003 0.00006 3.13620 D8 -0.03064 0.00000 0.00077 0.00058 0.00134 -0.02929 D9 0.00083 0.00000 0.00000 0.00001 0.00000 0.00084 D10 -3.14083 0.00000 -0.00004 -0.00003 -0.00007 -3.14090 D11 -3.13998 0.00000 0.00002 0.00002 0.00004 -3.13994 D12 0.00154 0.00000 -0.00001 -0.00002 -0.00003 0.00150 D13 -0.00200 0.00000 0.00000 -0.00004 -0.00004 -0.00203 D14 -3.14151 0.00000 -0.00004 0.00001 -0.00003 -3.14154 D15 3.13967 0.00000 0.00004 0.00000 0.00004 3.13971 D16 0.00016 0.00000 -0.00001 0.00005 0.00005 0.00020 D17 0.00082 0.00001 0.00001 0.00003 0.00004 0.00086 D18 -3.14043 0.00000 -0.00013 0.00003 -0.00009 -3.14052 D19 3.14039 0.00000 0.00005 -0.00002 0.00003 3.14043 D20 -0.00086 0.00000 -0.00009 -0.00002 -0.00010 -0.00096 D21 0.00157 0.00000 -0.00001 0.00000 -0.00001 0.00156 D22 -3.11490 0.00000 -0.00075 -0.00056 -0.00130 -3.11621 D23 -3.14035 0.00000 0.00012 0.00000 0.00012 -3.14023 D24 0.02636 0.00000 -0.00062 -0.00056 -0.00117 0.02519 D25 0.58707 0.00001 -0.00202 0.00495 0.00292 0.58999 D26 -1.45699 0.00000 -0.00907 -0.01075 -0.01982 -1.47681 D27 -2.48884 -0.00001 -0.00237 0.00328 0.00092 -2.48792 D28 -2.58004 0.00001 -0.00128 0.00551 0.00423 -2.57582 D29 1.65908 0.00000 -0.00832 -0.01019 -0.01851 1.64056 D30 0.62723 -0.00001 -0.00163 0.00385 0.00222 0.62945 D31 0.23081 0.00003 0.00114 -0.00295 -0.00182 0.22898 D32 -0.60974 -0.00002 0.00139 -0.00282 -0.00146 -0.61120 D33 -2.84627 0.00000 0.00081 -0.00462 -0.00380 -2.85007 D34 2.59637 -0.00004 0.00106 -0.00449 -0.00344 2.59293 D35 2.74681 0.00002 0.00025 0.00325 0.00351 2.75032 D36 -0.97705 -0.00005 -0.00201 -0.00316 -0.00515 -0.98220 D37 -0.46307 -0.00007 0.00086 -0.00318 -0.00231 -0.46537 D38 0.31405 -0.00001 0.00120 -0.00105 0.00014 0.31419 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010369 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-3.881077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:26:51 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989096 0.188569 -0.296427 2 6 0 0.807205 0.314858 1.088970 3 6 0 1.885014 0.759275 1.879750 4 6 0 3.107154 1.062476 1.253559 5 6 0 3.217175 0.911094 -0.138377 6 7 0 2.174794 0.480023 -0.901320 7 1 0 1.773105 0.865867 2.955268 8 1 0 0.184040 -0.146490 -0.942412 9 1 0 -0.154192 0.071166 1.529977 10 1 0 3.968032 1.408404 1.816988 11 1 0 4.150108 1.137222 -0.648270 12 47 0 2.427462 0.209865 -3.127456 13 47 0 0.263582 0.658911 -4.939116 14 47 0 2.770660 -0.296494 -5.761075 15 47 0 5.010496 -0.782562 -4.152342 16 47 0 7.404487 -1.942226 -3.524096 17 47 0 6.802043 0.485261 -2.258134 18 47 0 6.878466 2.635305 -0.691887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402982 0.000000 3 C 2.421594 1.408727 0.000000 4 C 2.766286 2.424002 1.406296 0.000000 5 C 2.347628 2.769446 2.422919 1.404460 0.000000 6 N 1.362615 2.420502 2.810036 2.419101 1.361787 7 H 3.412759 2.172474 1.086566 2.171210 3.414385 8 H 1.085208 2.174325 3.417356 3.850777 3.311324 9 H 2.157925 1.085429 2.180412 3.419865 3.854218 10 H 3.850790 3.422964 2.182721 1.085463 2.152802 11 H 3.318996 3.856071 3.415315 2.170321 1.086963 12 Ag 3.175543 4.518241 5.066380 4.514667 3.170167 13 Ag 4.722516 6.062320 7.009711 6.826272 5.642199 14 Ag 5.768157 7.152065 7.764098 7.152980 5.768222 15 Ag 5.655337 6.807594 6.966493 6.020851 4.711304 16 Ag 7.491020 8.360558 8.183168 7.093751 6.094105 17 Ag 6.142205 6.868059 6.432289 5.130046 4.186405 18 Ag 6.389646 6.739149 5.921770 4.525632 4.084645 6 7 8 9 10 6 N 0.000000 7 H 3.896601 0.000000 8 H 2.087417 4.329192 0.000000 9 H 3.391540 2.525367 2.504891 0.000000 10 H 3.386265 2.531350 4.934631 4.343192 0.000000 11 H 2.097096 4.325421 4.179011 4.940469 2.486803 12 Ag 2.256659 6.152890 3.151880 5.326899 5.315767 13 Ag 4.470854 8.040074 4.077824 6.509159 7.741423 14 Ag 4.957344 8.849906 5.471072 7.864437 7.859226 15 Ag 4.494938 7.982239 5.831202 7.726034 6.443599 16 Ag 6.332135 9.032165 7.875571 9.312949 7.180747 17 Ag 4.822075 7.253595 6.777035 7.931612 5.048805 18 Ag 5.178188 6.519000 7.253722 7.808314 4.033654 11 12 13 14 15 11 H 0.000000 12 Ag 3.158142 0.000000 13 Ag 5.809064 2.857645 0.000000 14 Ag 5.486274 2.703727 2.806039 0.000000 15 Ag 4.087097 2.950825 5.022953 2.800206 0.000000 16 Ag 5.323942 5.436873 7.730506 5.402302 2.733259 17 Ag 3.170091 4.468615 7.068896 5.397573 2.899145 18 Ag 3.112891 5.623716 8.105663 7.153054 5.210170 16 17 18 16 Ag 0.000000 17 Ag 2.803264 0.000000 18 Ag 5.408502 2.661139 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1335370 0.0767147 0.0563207 Leave Link 202 at Wed Jul 16 02:27:02 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.6121836434 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:27:13 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18537. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:27:29 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:27:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 02:27:51 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84125747572 DIIS: error= 7.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84125747572 IErMin= 1 ErrMin= 7.69D-05 ErrMax= 7.69D-05 EMaxC= 1.00D-01 BMatC= 6.04D-06 BMatP= 6.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=4.57D-04 OVMax= 5.51D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84126191666 Delta-E= -0.000004440941 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126191666 IErMin= 2 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 9.36D-08 BMatP= 6.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-01 0.107D+01 Coeff: -0.734D-01 0.107D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=7.94D-05 DE=-4.44D-06 OVMax= 1.59D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84126195415 Delta-E= -0.000000037492 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84126195415 IErMin= 3 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 9.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-01 0.618D+00 0.432D+00 Coeff: -0.499D-01 0.618D+00 0.432D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=4.62D-05 DE=-3.75D-08 OVMax= 9.20D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84126198826 Delta-E= -0.000000034107 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126198826 IErMin= 4 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 9.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-02 0.970D-01 0.214D+00 0.699D+00 Coeff: -0.973D-02 0.970D-01 0.214D+00 0.699D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.06D-07 MaxDP=1.29D-05 DE=-3.41D-08 OVMax= 2.55D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84126199008 Delta-E= -0.000000001824 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126199008 IErMin= 5 ErrMin= 2.42D-06 ErrMax= 2.42D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 7.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.160D-02 0.984D-01 0.463D+00 0.438D+00 Coeff: -0.146D-02 0.160D-02 0.984D-01 0.463D+00 0.438D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=7.79D-06 DE=-1.82D-09 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84126199084 Delta-E= -0.000000000755 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126199084 IErMin= 6 ErrMin= 4.85D-07 ErrMax= 4.85D-07 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.126D-01 0.211D-01 0.142D+00 0.219D+00 0.630D+00 Coeff: 0.521D-03-0.126D-01 0.211D-01 0.142D+00 0.219D+00 0.630D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=2.44D-06 DE=-7.55D-10 OVMax= 5.86D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84126199087 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126199087 IErMin= 7 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-03-0.805D-02-0.155D-02 0.200D-01 0.699D-01 0.382D+00 Coeff-Com: 0.537D+00 Coeff: 0.527D-03-0.805D-02-0.155D-02 0.200D-01 0.699D-01 0.382D+00 Coeff: 0.537D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.10D-08 MaxDP=9.94D-07 DE=-3.37D-11 OVMax= 2.90D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84126199090 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84126199090 IErMin= 8 ErrMin= 5.93D-08 ErrMax= 5.93D-08 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.244D-02-0.410D-02-0.103D-01 0.384D-02 0.105D+00 Coeff-Com: 0.285D+00 0.623D+00 Coeff: 0.206D-03-0.244D-02-0.410D-02-0.103D-01 0.384D-02 0.105D+00 Coeff: 0.285D+00 0.623D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=6.76D-07 DE=-2.36D-11 OVMax= 1.92D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84126199089 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84126199090 IErMin= 9 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 3.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-04 0.141D-02-0.106D-02-0.940D-02-0.193D-01-0.700D-01 Coeff-Com: -0.383D-01 0.223D+00 0.914D+00 Coeff: -0.695D-04 0.141D-02-0.106D-02-0.940D-02-0.193D-01-0.700D-01 Coeff: -0.383D-01 0.223D+00 0.914D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=6.45D-07 DE= 2.27D-12 OVMax= 1.77D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84126199088 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 8.62D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1268.84126199090 IErMin=10 ErrMin= 8.62D-09 ErrMax= 8.62D-09 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 5.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-04 0.115D-02 0.199D-03-0.273D-02-0.103D-01-0.543D-01 Coeff-Com: -0.723D-01 0.832D-02 0.475D+00 0.655D+00 Coeff: -0.722D-04 0.115D-02 0.199D-03-0.273D-02-0.103D-01-0.543D-01 Coeff: -0.723D-01 0.832D-02 0.475D+00 0.655D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=3.04D-07 DE= 1.18D-11 OVMax= 6.77D-07 SCF Done: E(UB+HF-LYP) = -1268.84126199 A.U. after 10 cycles Convg = 0.4747D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246186914774D+02 PE=-6.302313202180D+03 EE= 2.642241065068D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 02:30:53 2008, MaxMem= 1009254400 cpu: 680.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18537. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:31:12 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:31:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:32:37 2008, MaxMem= 1009254400 cpu: 251.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.15891343D+00-5.42363884D-01 1.18821438D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005574 -0.000009326 -0.000032066 2 6 0.000006031 -0.000000400 0.000012768 3 6 -0.000019897 -0.000010842 -0.000010759 4 6 -0.000005496 0.000018262 -0.000007940 5 6 -0.000046954 0.000001835 -0.000002647 6 7 0.000071002 0.000033780 0.000002821 7 1 -0.000008499 0.000013874 -0.000008195 8 1 0.000002455 -0.000006220 0.000011802 9 1 0.000000236 -0.000001622 -0.000006362 10 1 -0.000009822 0.000010550 -0.000008403 11 1 0.000001215 -0.000001759 0.000012387 12 47 -0.000061030 -0.000022825 0.000073501 13 47 0.000052594 -0.000033238 -0.000011328 14 47 0.000028627 -0.000024777 -0.000009073 15 47 0.000006495 0.000024751 -0.000006656 16 47 0.000014860 0.000020597 0.000024571 17 47 -0.000039090 0.000037276 0.000013192 18 47 0.000001700 -0.000049916 -0.000047613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073501 RMS 0.000026093 Leave Link 716 at Wed Jul 16 02:32:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078158 RMS 0.000018752 Search for a local minimum. Step number 64 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 Trust test= 1.27D+00 RLast= 2.96D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00056 0.00124 0.00262 0.00366 Eigenvalues --- 0.00517 0.00749 0.00777 0.01137 0.01830 Eigenvalues --- 0.01932 0.01986 0.02020 0.02037 0.02108 Eigenvalues --- 0.02161 0.02219 0.02317 0.02681 0.03332 Eigenvalues --- 0.03907 0.05246 0.05536 0.07403 0.08463 Eigenvalues --- 0.09109 0.09779 0.12149 0.15986 0.15998 Eigenvalues --- 0.16017 0.16125 0.16282 0.22017 0.22610 Eigenvalues --- 0.22979 0.25387 0.34931 0.34983 0.35184 Eigenvalues --- 0.35445 0.35778 0.41206 0.42240 0.44419 Eigenvalues --- 0.45563 0.51334 0.551961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.86177374D-07. Quartic linear search produced a step of 0.37050. Iteration 1 RMS(Cart)= 0.00157290 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00000 0.00001 -0.00001 0.00000 2.65125 R2 2.57497 0.00000 -0.00001 0.00002 0.00002 2.57499 R3 2.05075 -0.00001 0.00000 0.00000 0.00000 2.05075 R4 2.66211 -0.00003 0.00001 0.00000 0.00001 2.66212 R5 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R6 2.65751 0.00000 0.00000 -0.00001 -0.00001 2.65751 R7 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R8 2.65404 -0.00001 0.00000 0.00000 0.00000 2.65405 R9 2.05123 -0.00001 0.00000 0.00000 0.00000 2.05123 R10 2.57340 -0.00003 0.00001 -0.00004 -0.00003 2.57338 R11 2.05406 0.00000 -0.00001 -0.00001 -0.00002 2.05404 R12 4.26447 -0.00001 -0.00003 -0.00007 -0.00010 4.26437 R13 5.40017 -0.00001 -0.00047 -0.00068 -0.00115 5.39901 R14 5.10930 0.00005 -0.00001 0.00019 0.00018 5.10948 R15 5.57625 0.00002 0.00060 0.00109 0.00169 5.57794 R16 5.30265 -0.00003 -0.00010 -0.00043 -0.00054 5.30211 R17 5.29162 -0.00005 0.00009 -0.00083 -0.00073 5.29089 R18 5.16511 0.00000 -0.00004 0.00001 -0.00003 5.16508 R19 5.47859 -0.00004 -0.00033 -0.00049 -0.00082 5.47777 R20 5.29740 -0.00002 0.00016 -0.00043 -0.00028 5.29712 R21 5.02882 -0.00008 -0.00020 -0.00043 -0.00062 5.02820 A1 2.13166 0.00001 0.00000 0.00001 0.00001 2.13167 A2 2.11697 -0.00002 -0.00001 -0.00003 -0.00004 2.11693 A3 2.03456 0.00001 0.00000 0.00002 0.00003 2.03459 A4 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 A5 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A6 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A7 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 A8 2.10341 0.00000 0.00000 0.00000 0.00001 2.10341 A9 2.10494 0.00000 0.00000 0.00000 0.00000 2.10494 A10 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A11 2.12565 0.00000 0.00000 0.00002 0.00003 2.12568 A12 2.07906 -0.00001 0.00000 -0.00002 -0.00002 2.07904 A13 2.12870 0.00000 0.00000 0.00002 0.00002 2.12873 A14 2.10567 -0.00001 -0.00003 -0.00006 -0.00008 2.10558 A15 2.04882 0.00001 0.00002 0.00004 0.00006 2.04888 A16 2.07724 -0.00001 0.00000 -0.00002 -0.00002 2.07722 A17 2.10568 -0.00006 0.00019 -0.00040 -0.00021 2.10546 A18 2.10002 0.00007 -0.00017 0.00042 0.00025 2.10027 A19 2.11976 0.00001 0.00011 0.00085 0.00094 2.12070 A20 3.07127 0.00001 0.00075 -0.00040 0.00034 3.07161 A21 2.07247 0.00002 -0.00006 -0.00043 -0.00047 2.07201 A22 2.08921 -0.00003 -0.00001 -0.00037 -0.00038 2.08883 A23 2.22116 0.00000 0.00004 0.00020 0.00024 2.22140 A24 2.54913 0.00000 -0.00010 0.00093 0.00082 2.54995 A25 1.73851 0.00000 -0.00022 -0.00047 -0.00069 1.73782 A26 2.70523 -0.00001 0.00072 -0.00039 0.00033 2.70556 A27 2.48774 0.00001 -0.00132 0.00023 -0.00108 2.48666 A28 2.42739 0.00003 0.00032 0.00256 0.00288 2.43027 A29 2.85517 -0.00003 -0.00027 -0.00260 -0.00287 2.85231 D1 0.00164 0.00000 0.00001 0.00005 0.00005 0.00169 D2 -3.14076 0.00000 0.00000 0.00001 0.00001 -3.14075 D3 -3.13728 0.00000 -0.00002 0.00002 -0.00001 -3.13729 D4 0.00351 0.00000 -0.00004 -0.00002 -0.00005 0.00345 D5 -0.00284 0.00000 -0.00001 -0.00003 -0.00003 -0.00287 D6 3.11486 0.00000 0.00047 0.00019 0.00066 3.11551 D7 3.13620 0.00000 0.00002 0.00000 0.00003 3.13623 D8 -0.02929 0.00000 0.00050 0.00022 0.00072 -0.02858 D9 0.00084 0.00000 0.00000 -0.00002 -0.00001 0.00082 D10 -3.14090 0.00000 -0.00003 -0.00007 -0.00010 -3.14100 D11 -3.13994 0.00000 0.00002 0.00002 0.00003 -3.13990 D12 0.00150 0.00000 -0.00001 -0.00004 -0.00005 0.00145 D13 -0.00203 0.00000 -0.00001 -0.00003 -0.00004 -0.00208 D14 -3.14154 0.00000 -0.00001 0.00002 0.00001 -3.14153 D15 3.13971 0.00000 0.00001 0.00003 0.00004 3.13975 D16 0.00020 0.00000 0.00002 0.00008 0.00009 0.00030 D17 0.00086 0.00000 0.00001 0.00005 0.00007 0.00093 D18 -3.14052 0.00001 -0.00003 0.00009 0.00005 -3.14047 D19 3.14043 0.00000 0.00001 0.00000 0.00002 3.14044 D20 -0.00096 0.00000 -0.00004 0.00004 0.00000 -0.00096 D21 0.00156 0.00000 0.00000 -0.00002 -0.00003 0.00153 D22 -3.11621 0.00000 -0.00048 -0.00023 -0.00071 -3.11692 D23 -3.14023 0.00000 0.00004 -0.00006 -0.00001 -3.14024 D24 0.02519 0.00000 -0.00043 -0.00026 -0.00070 0.02449 D25 0.58999 0.00001 0.00108 0.00056 0.00164 0.59163 D26 -1.47681 0.00000 -0.00734 -0.00957 -0.01691 -1.49373 D27 -2.48792 0.00000 0.00034 -0.00042 -0.00007 -2.48800 D28 -2.57582 0.00001 0.00157 0.00077 0.00233 -2.57348 D29 1.64056 0.00000 -0.00686 -0.00935 -0.01621 1.62435 D30 0.62945 0.00000 0.00082 -0.00020 0.00062 0.63008 D31 0.22898 0.00001 -0.00068 -0.00116 -0.00183 0.22715 D32 -0.61120 0.00001 -0.00054 0.00082 0.00027 -0.61093 D33 -2.85007 0.00000 -0.00141 -0.00216 -0.00356 -2.85363 D34 2.59293 0.00000 -0.00127 -0.00018 -0.00146 2.59147 D35 2.75032 0.00001 0.00130 0.00363 0.00493 2.75525 D36 -0.98220 0.00000 -0.00191 0.00262 0.00072 -0.98148 D37 -0.46537 -0.00002 -0.00086 0.00117 0.00031 -0.46506 D38 0.31419 0.00000 0.00005 0.00011 0.00016 0.31436 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005386 0.001800 NO RMS Displacement 0.001579 0.001200 NO Predicted change in Energy=-2.346375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:32:58 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989075 0.187580 -0.295990 2 6 0 0.807344 0.314679 1.089353 3 6 0 1.885069 0.760133 1.879673 4 6 0 3.106958 1.063500 1.253086 5 6 0 3.216839 0.911197 -0.138762 6 7 0 2.174557 0.479155 -0.901267 7 1 0 1.773259 0.867459 2.955130 8 1 0 0.184056 -0.148298 -0.941597 9 1 0 -0.153879 0.070848 1.530663 10 1 0 3.967782 1.410205 1.816125 11 1 0 4.149624 1.137402 -0.648869 12 47 0 2.426130 0.208726 -3.127442 13 47 0 0.264432 0.660389 -4.940095 14 47 0 2.770971 -0.296335 -5.761192 15 47 0 5.010082 -0.783756 -4.152533 16 47 0 7.406076 -1.940118 -3.525911 17 47 0 6.799611 0.485041 -2.257735 18 47 0 6.880739 2.632717 -0.689037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402981 0.000000 3 C 2.421597 1.408732 0.000000 4 C 2.766279 2.423998 1.406292 0.000000 5 C 2.347610 2.769434 2.422914 1.404461 0.000000 6 N 1.362624 2.420515 2.810050 2.419105 1.361773 7 H 3.412765 2.172483 1.086567 2.171207 3.414382 8 H 1.085209 2.174304 3.417347 3.850772 3.311321 9 H 2.157923 1.085429 2.180419 3.419863 3.854206 10 H 3.850784 3.422973 2.182734 1.085465 2.152791 11 H 3.318999 3.856050 3.415270 2.170264 1.086952 12 Ag 3.175326 4.518082 5.066360 4.514776 3.170315 13 Ag 4.724021 6.063705 7.010396 6.826269 5.642022 14 Ag 5.768688 7.152562 7.764262 7.152771 5.767898 15 Ag 5.655521 6.807859 6.966837 6.021209 4.711576 16 Ag 7.492489 8.362298 8.184938 7.095276 6.095284 17 Ag 6.139972 6.865806 6.430129 5.127979 4.184246 18 Ag 6.391000 6.739592 5.921281 4.525009 4.085413 6 7 8 9 10 6 N 0.000000 7 H 3.896617 0.000000 8 H 2.087443 4.329182 0.000000 9 H 3.391550 2.525382 2.504855 0.000000 10 H 3.386256 2.531370 4.934627 4.343207 0.000000 11 H 2.097113 4.325366 4.179048 4.940448 2.486701 12 Ag 2.256608 6.152874 3.151552 5.326669 5.315929 13 Ag 4.471415 8.040773 4.080247 6.511010 7.741029 14 Ag 4.957415 8.850092 5.471977 7.865159 7.858777 15 Ag 4.495095 7.982632 5.831333 7.726290 6.443969 16 Ag 6.333279 9.034102 7.876983 9.314818 7.182192 17 Ag 4.819872 7.251512 6.774873 7.929347 5.046932 18 Ag 5.179866 6.517855 7.255576 7.808718 4.031835 11 12 13 14 15 11 H 0.000000 12 Ag 3.158512 0.000000 13 Ag 5.808345 2.857034 0.000000 14 Ag 5.485630 2.703819 2.805755 0.000000 15 Ag 4.087408 2.951719 5.022649 2.799818 0.000000 16 Ag 5.324752 5.438398 7.730824 5.402101 2.733242 17 Ag 3.168037 4.467671 7.066425 5.395804 2.898710 18 Ag 3.113931 5.627175 8.107841 7.155158 5.212240 16 17 18 16 Ag 0.000000 17 Ag 2.803118 0.000000 18 Ag 5.406908 2.660809 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1335564 0.0767129 0.0563066 Leave Link 202 at Wed Jul 16 02:33:09 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.6269811117 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:33:20 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18539. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:33:36 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:33:47 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 02:33:58 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84126033659 DIIS: error= 5.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84126033659 IErMin= 1 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=4.82D-04 OVMax= 4.32D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84126224771 Delta-E= -0.000001911112 Rises=F Damp=F DIIS: error= 7.53D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126224771 IErMin= 2 ErrMin= 7.53D-06 ErrMax= 7.53D-06 EMaxC= 1.00D-01 BMatC= 5.12D-08 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-01 0.106D+01 Coeff: -0.632D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=8.10D-05 DE=-1.91D-06 OVMax= 1.68D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84126224965 Delta-E= -0.000000001948 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84126224965 IErMin= 2 ErrMin= 7.53D-06 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 9.93D-08 BMatP= 5.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.667D+00 0.385D+00 Coeff: -0.514D-01 0.667D+00 0.385D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=5.09D-05 DE=-1.95D-09 OVMax= 1.55D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84126228570 Delta-E= -0.000000036044 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126228570 IErMin= 4 ErrMin= 3.33D-06 ErrMax= 3.33D-06 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 5.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.189D+00 0.200D+00 0.628D+00 Coeff: -0.170D-01 0.189D+00 0.200D+00 0.628D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.33D-05 DE=-3.60D-08 OVMax= 3.19D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84126228681 Delta-E= -0.000000001114 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126228681 IErMin= 5 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 5.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-02 0.230D-01 0.789D-01 0.402D+00 0.500D+00 Coeff: -0.340D-02 0.230D-01 0.789D-01 0.402D+00 0.500D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=7.91D-06 DE=-1.11D-09 OVMax= 1.30D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84126228732 Delta-E= -0.000000000513 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126228732 IErMin= 6 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-03-0.154D-01 0.185D-01 0.132D+00 0.261D+00 0.604D+00 Coeff: 0.589D-03-0.154D-01 0.185D-01 0.132D+00 0.261D+00 0.604D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=2.97D-06 DE=-5.13D-10 OVMax= 9.23D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84126228739 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126228739 IErMin= 7 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-03-0.103D-01-0.276D-02 0.197D-02 0.457D-01 0.278D+00 Coeff-Com: 0.686D+00 Coeff: 0.721D-03-0.103D-01-0.276D-02 0.197D-02 0.457D-01 0.278D+00 Coeff: 0.686D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=2.16D-06 DE=-6.55D-11 OVMax= 6.02D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84126228740 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84126228740 IErMin= 8 ErrMin= 7.08D-08 ErrMax= 7.08D-08 EMaxC= 1.00D-01 BMatC= 3.18D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.301D-02-0.388D-02-0.190D-01-0.186D-01 0.523D-01 Coeff-Com: 0.355D+00 0.637D+00 Coeff: 0.288D-03-0.301D-02-0.388D-02-0.190D-01-0.186D-01 0.523D-01 Coeff: 0.355D+00 0.637D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.76D-08 MaxDP=8.33D-07 DE=-7.73D-12 OVMax= 3.75D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84126228739 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84126228740 IErMin= 9 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 8.32D-13 BMatP= 3.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.638D-04 0.159D-02-0.695D-03-0.118D-01-0.275D-01-0.522D-01 Coeff-Com: -0.153D-01 0.338D+00 0.768D+00 Coeff: -0.638D-04 0.159D-02-0.695D-03-0.118D-01-0.275D-01-0.522D-01 Coeff: -0.153D-01 0.338D+00 0.768D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=7.66D-07 DE= 2.73D-12 OVMax= 2.47D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84126228739 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -1268.84126228740 IErMin=10 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 8.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.893D-04 0.147D-02 0.504D-03-0.329D-02-0.121D-01-0.362D-01 Coeff-Com: -0.760D-01 0.625D-01 0.422D+00 0.641D+00 Coeff: -0.893D-04 0.147D-02 0.504D-03-0.329D-02-0.121D-01-0.362D-01 Coeff: -0.760D-01 0.625D-01 0.422D+00 0.641D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.06D-09 MaxDP=3.55D-07 DE= 7.73D-12 OVMax= 8.27D-07 SCF Done: E(UB+HF-LYP) = -1268.84126229 A.U. after 10 cycles Convg = 0.5061D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246186888643D+02 PE=-6.302342407279D+03 EE= 2.642255475016D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 02:37:00 2008, MaxMem= 1009254400 cpu: 680.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18539. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:37:19 2008, MaxMem= 1009254400 cpu: 32.0 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:37:30 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:38:44 2008, MaxMem= 1009254400 cpu: 252.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.15857533D+00-5.41307954D-01 1.18758222D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006422 -0.000018353 -0.000023529 2 6 0.000008298 0.000002154 0.000010602 3 6 -0.000023788 -0.000003413 -0.000009990 4 6 -0.000004956 0.000010118 -0.000007952 5 6 -0.000041048 0.000010830 0.000003114 6 7 0.000046467 0.000032473 0.000001469 7 1 -0.000008220 0.000010614 -0.000008657 8 1 0.000003622 -0.000003308 0.000010432 9 1 0.000000673 -0.000002621 -0.000005937 10 1 -0.000010871 0.000010139 -0.000008968 11 1 0.000005146 -0.000003567 0.000006081 12 47 -0.000019884 -0.000022533 0.000069582 13 47 0.000023556 -0.000026818 -0.000015017 14 47 0.000025318 -0.000028979 -0.000018032 15 47 -0.000003104 0.000022292 -0.000002954 16 47 0.000013022 0.000011699 0.000023009 17 47 -0.000013418 0.000018754 0.000004348 18 47 -0.000007234 -0.000019480 -0.000027601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069582 RMS 0.000019229 Leave Link 716 at Wed Jul 16 02:38:55 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058531 RMS 0.000013721 Search for a local minimum. Step number 65 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 Trust test= 1.26D+00 RLast= 2.51D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00043 0.00130 0.00278 0.00398 Eigenvalues --- 0.00529 0.00636 0.00845 0.01125 0.01828 Eigenvalues --- 0.01930 0.01979 0.02014 0.02029 0.02098 Eigenvalues --- 0.02162 0.02227 0.02266 0.02670 0.03352 Eigenvalues --- 0.03885 0.05133 0.05324 0.06822 0.07713 Eigenvalues --- 0.08695 0.09785 0.11755 0.15974 0.15994 Eigenvalues --- 0.16005 0.16122 0.16261 0.21995 0.22296 Eigenvalues --- 0.22623 0.24561 0.34931 0.34983 0.35184 Eigenvalues --- 0.35457 0.35775 0.41200 0.42243 0.44412 Eigenvalues --- 0.45558 0.51335 0.548931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.82152933D-07. Quartic linear search produced a step of 0.37868. Iteration 1 RMS(Cart)= 0.00428860 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 -0.00001 0.00000 0.00000 0.00000 2.65125 R2 2.57499 0.00000 0.00001 -0.00001 0.00000 2.57498 R3 2.05075 -0.00001 0.00000 -0.00002 -0.00002 2.05073 R4 2.66212 -0.00003 0.00000 -0.00004 -0.00004 2.66208 R5 2.05116 0.00000 0.00000 -0.00001 -0.00001 2.05116 R6 2.65751 0.00000 0.00000 0.00001 0.00000 2.65751 R7 2.05331 -0.00001 0.00000 -0.00001 -0.00001 2.05331 R8 2.65405 -0.00001 0.00000 0.00000 0.00000 2.65405 R9 2.05123 -0.00001 0.00000 -0.00002 -0.00002 2.05122 R10 2.57338 -0.00002 -0.00001 -0.00004 -0.00005 2.57333 R11 2.05404 0.00000 -0.00001 0.00002 0.00001 2.05405 R12 4.26437 -0.00001 -0.00004 -0.00017 -0.00021 4.26416 R13 5.39901 0.00000 -0.00044 -0.00005 -0.00049 5.39853 R14 5.10948 0.00004 0.00007 0.00061 0.00068 5.11016 R15 5.57794 0.00001 0.00064 0.00051 0.00115 5.57908 R16 5.30211 -0.00002 -0.00020 -0.00049 -0.00069 5.30142 R17 5.29089 -0.00004 -0.00028 -0.00055 -0.00083 5.29006 R18 5.16508 0.00000 -0.00001 0.00013 0.00012 5.16520 R19 5.47777 -0.00003 -0.00031 -0.00096 -0.00127 5.47650 R20 5.29712 -0.00001 -0.00010 -0.00014 -0.00025 5.29688 R21 5.02820 -0.00004 -0.00024 -0.00069 -0.00093 5.02727 A1 2.13167 0.00001 0.00000 0.00002 0.00003 2.13169 A2 2.11693 -0.00001 -0.00001 -0.00008 -0.00010 2.11683 A3 2.03459 0.00000 0.00001 0.00006 0.00007 2.03465 A4 2.07546 0.00000 0.00000 -0.00001 -0.00001 2.07545 A5 2.08958 0.00000 0.00000 -0.00001 -0.00001 2.08957 A6 2.11815 0.00000 0.00000 0.00002 0.00002 2.11816 A7 2.07483 0.00000 0.00000 -0.00001 -0.00002 2.07482 A8 2.10341 0.00000 0.00000 0.00001 0.00001 2.10342 A9 2.10494 0.00000 0.00000 0.00001 0.00001 2.10495 A10 2.07847 0.00001 0.00000 0.00002 0.00002 2.07849 A11 2.12568 0.00000 0.00001 -0.00003 -0.00002 2.12566 A12 2.07904 -0.00001 -0.00001 0.00001 0.00000 2.07904 A13 2.12873 0.00000 0.00001 -0.00001 -0.00001 2.12872 A14 2.10558 -0.00001 -0.00003 0.00002 -0.00001 2.10557 A15 2.04888 0.00001 0.00002 -0.00001 0.00002 2.04889 A16 2.07722 -0.00001 -0.00001 -0.00001 -0.00002 2.07720 A17 2.10546 -0.00005 -0.00008 -0.00028 -0.00036 2.10510 A18 2.10027 0.00006 0.00009 0.00028 0.00038 2.10065 A19 2.12070 0.00001 0.00036 0.00018 0.00053 2.12123 A20 3.07161 0.00000 0.00013 -0.00066 -0.00054 3.07107 A21 2.07201 0.00001 -0.00018 0.00030 0.00012 2.07213 A22 2.08883 -0.00002 -0.00014 -0.00042 -0.00056 2.08827 A23 2.22140 0.00000 0.00009 0.00008 0.00017 2.22157 A24 2.54995 -0.00001 0.00031 -0.00184 -0.00153 2.54842 A25 1.73782 0.00000 -0.00026 -0.00125 -0.00151 1.73631 A26 2.70556 -0.00001 0.00012 0.00198 0.00210 2.70766 A27 2.48666 0.00001 -0.00041 -0.00201 -0.00242 2.48424 A28 2.43027 0.00000 0.00109 -0.00154 -0.00045 2.42981 A29 2.85231 -0.00001 -0.00109 0.00152 0.00043 2.85273 D1 0.00169 0.00000 0.00002 0.00004 0.00006 0.00176 D2 -3.14075 0.00000 0.00000 0.00005 0.00006 -3.14070 D3 -3.13729 0.00000 0.00000 0.00006 0.00006 -3.13723 D4 0.00345 0.00000 -0.00002 0.00007 0.00005 0.00350 D5 -0.00287 0.00000 -0.00001 -0.00002 -0.00003 -0.00290 D6 3.11551 0.00000 0.00025 -0.00049 -0.00024 3.11527 D7 3.13623 0.00000 0.00001 -0.00003 -0.00002 3.13620 D8 -0.02858 0.00000 0.00027 -0.00050 -0.00023 -0.02881 D9 0.00082 0.00000 -0.00001 -0.00002 -0.00003 0.00080 D10 -3.14100 0.00000 -0.00004 -0.00002 -0.00005 -3.14106 D11 -3.13990 0.00000 0.00001 -0.00003 -0.00002 -3.13992 D12 0.00145 0.00000 -0.00002 -0.00002 -0.00004 0.00141 D13 -0.00208 0.00000 -0.00002 -0.00002 -0.00004 -0.00212 D14 -3.14153 0.00000 0.00000 0.00009 0.00009 -3.14144 D15 3.13975 0.00000 0.00002 -0.00003 -0.00001 3.13974 D16 0.00030 0.00000 0.00004 0.00008 0.00012 0.00042 D17 0.00093 0.00000 0.00003 0.00005 0.00008 0.00101 D18 -3.14047 0.00001 0.00002 0.00029 0.00031 -3.14016 D19 3.14044 0.00000 0.00001 -0.00006 -0.00005 3.14039 D20 -0.00096 0.00000 0.00000 0.00018 0.00018 -0.00077 D21 0.00153 0.00000 -0.00001 -0.00003 -0.00004 0.00149 D22 -3.11692 0.00000 -0.00027 0.00045 0.00018 -3.11674 D23 -3.14024 -0.00001 -0.00001 -0.00026 -0.00027 -3.14051 D24 0.02449 0.00000 -0.00026 0.00021 -0.00005 0.02444 D25 0.59163 0.00001 0.00062 0.00564 0.00626 0.59788 D26 -1.49373 0.00000 -0.00640 0.01118 0.00478 -1.48895 D27 -2.48800 0.00000 -0.00003 0.00447 0.00444 -2.48356 D28 -2.57348 0.00001 0.00088 0.00516 0.00604 -2.56744 D29 1.62435 0.00000 -0.00614 0.01070 0.00456 1.62891 D30 0.63008 0.00000 0.00024 0.00399 0.00422 0.63430 D31 0.22715 0.00001 -0.00069 -0.00280 -0.00349 0.22366 D32 -0.61093 0.00000 0.00010 -0.00268 -0.00258 -0.61351 D33 -2.85363 0.00000 -0.00135 -0.00397 -0.00531 -2.85895 D34 2.59147 -0.00001 -0.00055 -0.00385 -0.00440 2.58707 D35 2.75525 0.00000 0.00187 0.00198 0.00385 2.75910 D36 -0.98148 0.00000 0.00027 0.00169 0.00196 -0.97952 D37 -0.46506 -0.00001 0.00012 -0.00322 -0.00311 -0.46817 D38 0.31436 0.00001 0.00006 -0.00291 -0.00285 0.31151 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.020092 0.001800 NO RMS Displacement 0.004290 0.001200 NO Predicted change in Energy=-1.653104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:39:06 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990157 0.185280 -0.295676 2 6 0 0.807993 0.311472 1.089691 3 6 0 1.884633 0.759028 1.880267 4 6 0 3.105910 1.065295 1.253895 5 6 0 3.216298 0.913662 -0.137986 6 7 0 2.175061 0.479627 -0.900741 7 1 0 1.772475 0.865769 2.955742 8 1 0 0.185885 -0.152108 -0.941412 9 1 0 -0.152736 0.065354 1.530796 10 1 0 3.965923 1.413624 1.817155 11 1 0 4.148738 1.141824 -0.647865 12 47 0 2.426768 0.209858 -3.126869 13 47 0 0.268973 0.671021 -4.941375 14 47 0 2.771687 -0.296006 -5.760823 15 47 0 5.009296 -0.787876 -4.152195 16 47 0 7.403720 -1.945136 -3.520977 17 47 0 6.797864 0.483321 -2.259125 18 47 0 6.880082 2.636513 -0.698901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402979 0.000000 3 C 2.421570 1.408712 0.000000 4 C 2.766226 2.423971 1.406293 0.000000 5 C 2.347576 2.769433 2.422930 1.404460 0.000000 6 N 1.362623 2.420531 2.810057 2.419079 1.361748 7 H 3.412742 2.172468 1.086563 2.171208 3.414392 8 H 1.085200 2.174236 3.417277 3.850713 3.311308 9 H 2.157913 1.085426 2.180410 3.419844 3.854199 10 H 3.850723 3.422932 2.182715 1.085457 2.152783 11 H 3.318983 3.856055 3.415283 2.170262 1.086958 12 Ag 3.174919 4.517758 5.066252 4.514876 3.170509 13 Ag 4.726369 6.065770 7.010913 6.825322 5.640758 14 Ag 5.768303 7.152249 7.764420 7.153399 5.768646 15 Ag 5.654490 6.807120 6.967570 6.023531 4.714228 16 Ag 7.488326 8.357880 8.182070 7.094594 6.095232 17 Ag 6.137867 6.864594 6.430429 5.129378 4.184738 18 Ag 6.392367 6.743526 5.927189 4.530619 4.087316 6 7 8 9 10 6 N 0.000000 7 H 3.896619 0.000000 8 H 2.087478 4.329105 0.000000 9 H 3.391553 2.525385 2.504749 0.000000 10 H 3.386221 2.531351 4.934561 4.343177 0.000000 11 H 2.097105 4.325369 4.179070 4.940448 2.486688 12 Ag 2.256497 6.152762 3.150999 5.326215 5.316148 13 Ag 4.471747 8.041324 4.084623 6.514113 7.739290 14 Ag 4.957617 8.850235 5.471179 7.864512 7.859694 15 Ag 4.495710 7.983378 5.829118 7.724699 6.447353 16 Ag 6.331192 9.031057 7.871864 9.309270 7.182992 17 Ag 4.818249 7.252285 6.771882 7.927738 5.049892 18 Ag 5.179780 6.525305 7.255859 7.812998 4.039594 11 12 13 14 15 11 H 0.000000 12 Ag 3.158988 0.000000 13 Ag 5.805898 2.856778 0.000000 14 Ag 5.486890 2.704178 2.805390 0.000000 15 Ag 4.092020 2.952325 5.022136 2.799378 0.000000 16 Ag 5.327195 5.437773 7.730875 5.402988 2.733305 17 Ag 3.169803 4.464778 7.060886 5.392526 2.898038 18 Ag 3.113991 5.622783 8.097437 7.148540 5.210712 16 17 18 16 Ag 0.000000 17 Ag 2.802987 0.000000 18 Ag 5.406461 2.660319 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1334491 0.0767575 0.0563845 Leave Link 202 at Wed Jul 16 02:39:17 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.7769473096 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:39:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:39:44 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:39:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris En= 10211.6923188616 Leave Link 401 at Wed Jul 16 02:40:15 2008, MaxMem= 1009254400 cpu: 38.4 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84125067244 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84125067244 IErMin= 1 ErrMin= 1.31D-04 ErrMax= 1.31D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=6.75D-04 OVMax= 1.04D-03 Cycle 2 Pass 1 IDiag 1: E= -1268.84126221763 Delta-E= -0.000011545199 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126221763 IErMin= 2 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 1.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-01 0.109D+01 Coeff: -0.855D-01 0.109D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=1.04D-04 DE=-1.15D-05 OVMax= 2.41D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84126235646 Delta-E= -0.000000138825 Rises=F Damp=F DIIS: error= 9.09D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84126235646 IErMin= 3 ErrMin= 9.09D-06 ErrMax= 9.09D-06 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-01 0.562D+00 0.488D+00 Coeff: -0.496D-01 0.562D+00 0.488D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=8.87D-05 DE=-1.39D-07 OVMax= 1.22D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84126240549 Delta-E= -0.000000049029 Rises=F Damp=F DIIS: error= 6.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126240549 IErMin= 4 ErrMin= 6.70D-06 ErrMax= 6.70D-06 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.111D+00 0.288D+00 0.612D+00 Coeff: -0.116D-01 0.111D+00 0.288D+00 0.612D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.11D-07 MaxDP=2.37D-05 DE=-4.90D-08 OVMax= 2.57D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84126241186 Delta-E= -0.000000006376 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126241186 IErMin= 5 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.978D-02 0.140D+00 0.390D+00 0.463D+00 Coeff: -0.207D-02 0.978D-02 0.140D+00 0.390D+00 0.463D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=1.12D-05 DE=-6.38D-09 OVMax= 1.52D-05 Cycle 6 Pass 1 IDiag 1: E= -1268.84126241333 Delta-E= -0.000000001467 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126241333 IErMin= 6 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 4.39D-10 BMatP= 5.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-03-0.124D-01 0.326D-01 0.113D+00 0.257D+00 0.609D+00 Coeff: 0.640D-03-0.124D-01 0.326D-01 0.113D+00 0.257D+00 0.609D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.96D-08 MaxDP=3.75D-06 DE=-1.47D-09 OVMax= 8.35D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84126241349 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126241349 IErMin= 7 ErrMin= 2.50D-07 ErrMax= 2.50D-07 EMaxC= 1.00D-01 BMatC= 4.99D-11 BMatP= 4.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-03-0.782D-02-0.441D-02 0.198D-02 0.629D-01 0.305D+00 Coeff-Com: 0.642D+00 Coeff: 0.613D-03-0.782D-02-0.441D-02 0.198D-02 0.629D-01 0.305D+00 Coeff: 0.642D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=2.02D-06 DE=-1.55D-10 OVMax= 5.38D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84126241351 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 9.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84126241351 IErMin= 8 ErrMin= 9.30D-08 ErrMax= 9.30D-08 EMaxC= 1.00D-01 BMatC= 6.02D-12 BMatP= 4.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.186D-02-0.509D-02-0.114D-01-0.329D-02 0.595D-01 Coeff-Com: 0.278D+00 0.684D+00 Coeff: 0.183D-03-0.186D-02-0.509D-02-0.114D-01-0.329D-02 0.595D-01 Coeff: 0.278D+00 0.684D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=9.46D-07 DE=-1.91D-11 OVMax= 4.22D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84126241352 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 7.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84126241352 IErMin= 9 ErrMin= 7.08D-08 ErrMax= 7.08D-08 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 6.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-04 0.150D-02-0.947D-03-0.719D-02-0.214D-01-0.675D-01 Coeff-Com: -0.651D-01 0.412D+00 0.749D+00 Coeff: -0.916D-04 0.150D-02-0.947D-03-0.719D-02-0.214D-01-0.675D-01 Coeff: -0.651D-01 0.412D+00 0.749D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=7.46D-07 DE=-1.05D-11 OVMax= 3.68D-06 Cycle 10 Pass 1 IDiag 1: E= -1268.84126241353 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.47D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84126241353 IErMin=10 ErrMin= 2.47D-08 ErrMax= 2.47D-08 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 2.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-04 0.116D-02 0.417D-03-0.204D-02-0.110D-01-0.474D-01 Coeff-Com: -0.860D-01 0.105D+00 0.406D+00 0.634D+00 Coeff: -0.837D-04 0.116D-02 0.417D-03-0.204D-02-0.110D-01-0.474D-01 Coeff: -0.860D-01 0.105D+00 0.406D+00 0.634D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.89D-09 MaxDP=4.26D-07 DE=-8.64D-12 OVMax= 9.85D-07 SCF Done: E(UB+HF-LYP) = -1268.84126241 A.U. after 10 cycles Convg = 0.7885D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246188008132D+02 PE=-6.302643490713D+03 EE= 2.642406480177D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 02:43:17 2008, MaxMem= 1009254400 cpu: 680.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:43:36 2008, MaxMem= 1009254400 cpu: 32.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:43:47 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:45:01 2008, MaxMem= 1009254400 cpu: 252.2 (Enter /share/apps//g03/l716.exe) Dipole =-2.15981993D+00-5.42157311D-01 1.19183033D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000759 -0.000018173 -0.000010362 2 6 0.000003050 0.000002015 0.000000124 3 6 -0.000013859 0.000008070 -0.000003431 4 6 -0.000004964 0.000004229 -0.000002952 5 6 -0.000013397 0.000014180 0.000009595 6 7 0.000024892 0.000019207 0.000001373 7 1 -0.000007435 0.000009088 -0.000005892 8 1 0.000003013 -0.000004945 0.000001699 9 1 -0.000000965 -0.000002705 -0.000004293 10 1 -0.000010096 0.000012228 -0.000003601 11 1 0.000000835 -0.000002077 -0.000008962 12 47 0.000011264 -0.000018490 0.000032546 13 47 0.000000895 -0.000023587 -0.000010752 14 47 0.000022899 -0.000028906 -0.000016605 15 47 -0.000006844 0.000010016 0.000007130 16 47 0.000011458 0.000001342 0.000017229 17 47 -0.000007094 0.000005321 -0.000011423 18 47 -0.000012893 0.000013186 0.000008575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032546 RMS 0.000012101 Leave Link 716 at Wed Jul 16 02:45:12 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027877 RMS 0.000008034 Search for a local minimum. Step number 66 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 Trust test= 7.63D-01 RLast= 1.68D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00051 0.00133 0.00268 0.00294 Eigenvalues --- 0.00565 0.00660 0.00794 0.01134 0.01832 Eigenvalues --- 0.01929 0.01978 0.02005 0.02027 0.02107 Eigenvalues --- 0.02162 0.02214 0.02300 0.02696 0.03351 Eigenvalues --- 0.03878 0.04750 0.05351 0.06338 0.07654 Eigenvalues --- 0.08927 0.09782 0.11763 0.15956 0.15994 Eigenvalues --- 0.16005 0.16123 0.16375 0.21839 0.22047 Eigenvalues --- 0.22622 0.24443 0.34930 0.34983 0.35184 Eigenvalues --- 0.35465 0.35764 0.41204 0.42225 0.44390 Eigenvalues --- 0.45493 0.51327 0.546191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43228530D-07. Quartic linear search produced a step of -0.19415. Iteration 1 RMS(Cart)= 0.00203137 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 0.00000 0.00000 -0.00001 -0.00001 2.65124 R2 2.57498 0.00000 0.00000 0.00002 0.00002 2.57500 R3 2.05073 0.00000 0.00000 -0.00001 0.00000 2.05073 R4 2.66208 -0.00001 0.00001 -0.00001 0.00000 2.66208 R5 2.05116 0.00000 0.00000 0.00000 0.00000 2.05116 R6 2.65751 0.00000 0.00000 0.00000 0.00000 2.65751 R7 2.05331 0.00000 0.00000 0.00000 0.00000 2.05330 R8 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R9 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R10 2.57333 -0.00001 0.00001 -0.00004 -0.00003 2.57330 R11 2.05405 0.00001 0.00000 0.00001 0.00001 2.05406 R12 4.26416 0.00000 0.00004 -0.00004 0.00000 4.26416 R13 5.39853 0.00001 0.00009 0.00020 0.00030 5.39882 R14 5.11016 0.00003 -0.00013 0.00033 0.00020 5.11035 R15 5.57908 -0.00002 -0.00022 0.00014 -0.00009 5.57900 R16 5.30142 0.00000 0.00013 -0.00034 -0.00021 5.30121 R17 5.29006 -0.00001 0.00016 -0.00058 -0.00042 5.28964 R18 5.16520 0.00000 -0.00002 0.00002 0.00000 5.16520 R19 5.47650 -0.00002 0.00025 -0.00025 -0.00001 5.47649 R20 5.29688 0.00000 0.00005 -0.00033 -0.00028 5.29660 R21 5.02727 0.00001 0.00018 -0.00019 -0.00001 5.02727 A1 2.13169 0.00000 -0.00001 0.00001 0.00000 2.13169 A2 2.11683 0.00000 0.00002 -0.00003 -0.00001 2.11683 A3 2.03465 0.00000 -0.00001 0.00002 0.00001 2.03466 A4 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A5 2.08957 0.00000 0.00000 -0.00001 -0.00001 2.08957 A6 2.11816 0.00000 0.00000 0.00001 0.00000 2.11817 A7 2.07482 0.00000 0.00000 -0.00001 -0.00001 2.07481 A8 2.10342 0.00000 0.00000 0.00000 0.00000 2.10343 A9 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A10 2.07849 0.00000 0.00000 0.00001 0.00000 2.07849 A11 2.12566 0.00000 0.00000 0.00001 0.00001 2.12567 A12 2.07904 0.00000 0.00000 -0.00001 -0.00001 2.07902 A13 2.12872 0.00000 0.00000 0.00001 0.00001 2.12873 A14 2.10557 0.00001 0.00000 0.00000 0.00000 2.10557 A15 2.04889 -0.00001 0.00000 0.00000 -0.00001 2.04889 A16 2.07720 0.00000 0.00000 -0.00001 -0.00001 2.07719 A17 2.10510 -0.00002 0.00007 -0.00043 -0.00036 2.10474 A18 2.10065 0.00002 -0.00007 0.00044 0.00036 2.10101 A19 2.12123 0.00000 -0.00010 -0.00030 -0.00041 2.12082 A20 3.07107 0.00001 0.00010 -0.00026 -0.00015 3.07092 A21 2.07213 0.00001 -0.00002 0.00063 0.00061 2.07274 A22 2.08827 -0.00001 0.00011 -0.00031 -0.00020 2.08806 A23 2.22157 -0.00001 -0.00003 0.00011 0.00008 2.22164 A24 2.54842 -0.00001 0.00030 -0.00019 0.00010 2.54853 A25 1.73631 -0.00002 0.00029 -0.00083 -0.00054 1.73578 A26 2.70766 0.00000 -0.00041 0.00000 -0.00041 2.70725 A27 2.48424 0.00000 0.00047 0.00058 0.00105 2.48529 A28 2.42981 0.00000 0.00009 0.00180 0.00189 2.43170 A29 2.85273 0.00000 -0.00008 -0.00188 -0.00196 2.85077 D1 0.00176 0.00000 -0.00001 0.00002 0.00000 0.00176 D2 -3.14070 0.00000 -0.00001 0.00001 0.00000 -3.14070 D3 -3.13723 0.00000 -0.00001 0.00006 0.00005 -3.13719 D4 0.00350 0.00000 -0.00001 0.00005 0.00004 0.00354 D5 -0.00290 0.00000 0.00001 0.00002 0.00003 -0.00288 D6 3.11527 0.00000 0.00005 -0.00015 -0.00010 3.11517 D7 3.13620 0.00000 0.00000 -0.00002 -0.00002 3.13619 D8 -0.02881 0.00000 0.00005 -0.00019 -0.00015 -0.02895 D9 0.00080 0.00000 0.00001 -0.00003 -0.00003 0.00077 D10 -3.14106 0.00000 0.00001 -0.00002 -0.00001 -3.14107 D11 -3.13992 0.00000 0.00000 -0.00002 -0.00002 -3.13994 D12 0.00141 0.00000 0.00001 -0.00002 -0.00001 0.00140 D13 -0.00212 0.00000 0.00001 0.00002 0.00002 -0.00209 D14 -3.14144 0.00000 -0.00002 0.00005 0.00003 -3.14140 D15 3.13974 0.00000 0.00000 0.00001 0.00001 3.13975 D16 0.00042 0.00000 -0.00002 0.00004 0.00002 0.00044 D17 0.00101 0.00000 -0.00001 0.00002 0.00000 0.00101 D18 -3.14016 0.00000 -0.00006 0.00014 0.00008 -3.14008 D19 3.14039 0.00000 0.00001 -0.00002 -0.00001 3.14038 D20 -0.00077 0.00000 -0.00004 0.00011 0.00007 -0.00070 D21 0.00149 0.00000 0.00001 -0.00004 -0.00003 0.00146 D22 -3.11674 0.00000 -0.00003 0.00014 0.00011 -3.11663 D23 -3.14051 0.00000 0.00005 -0.00015 -0.00010 -3.14062 D24 0.02444 0.00000 0.00001 0.00003 0.00004 0.02447 D25 0.59788 0.00000 -0.00121 -0.00007 -0.00129 0.59660 D26 -1.48895 0.00000 -0.00093 0.00943 0.00850 -1.48045 D27 -2.48356 0.00000 -0.00086 -0.00032 -0.00118 -2.48473 D28 -2.56744 0.00000 -0.00117 -0.00025 -0.00142 -2.56886 D29 1.62891 0.00000 -0.00089 0.00925 0.00836 1.63727 D30 0.63430 0.00000 -0.00082 -0.00049 -0.00131 0.63299 D31 0.22366 0.00000 0.00068 -0.00050 0.00018 0.22384 D32 -0.61351 0.00002 0.00050 0.00091 0.00141 -0.61210 D33 -2.85895 0.00000 0.00103 -0.00074 0.00029 -2.85865 D34 2.58707 0.00002 0.00085 0.00067 0.00153 2.58860 D35 2.75910 -0.00001 -0.00075 0.00065 -0.00010 2.75901 D36 -0.97952 0.00002 -0.00038 0.00372 0.00334 -0.97618 D37 -0.46817 0.00003 0.00060 0.00094 0.00154 -0.46663 D38 0.31151 0.00001 0.00055 -0.00087 -0.00032 0.31119 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010259 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-7.915215D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:45:23 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990325 0.185980 -0.296008 2 6 0 0.807822 0.312414 1.089287 3 6 0 1.884388 0.759720 1.880104 4 6 0 3.105944 1.065473 1.254029 5 6 0 3.216666 0.913617 -0.137801 6 7 0 2.175502 0.479860 -0.900789 7 1 0 1.771965 0.866651 2.955531 8 1 0 0.186106 -0.151187 -0.941921 9 1 0 -0.153113 0.066673 1.530153 10 1 0 3.965934 1.413564 1.817471 11 1 0 4.149352 1.141313 -0.647443 12 47 0 2.427025 0.209264 -3.126839 13 47 0 0.267635 0.667860 -4.940344 14 47 0 2.770200 -0.298395 -5.760782 15 47 0 5.009516 -0.786716 -4.153835 16 47 0 7.405279 -1.942191 -3.524429 17 47 0 6.797024 0.483793 -2.259311 18 47 0 6.881158 2.632829 -0.693473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.421568 1.408712 0.000000 4 C 2.766219 2.423965 1.406291 0.000000 5 C 2.347568 2.769426 2.422930 1.404461 0.000000 6 N 1.362633 2.420535 2.810060 2.419072 1.361734 7 H 3.412739 2.172468 1.086562 2.171207 3.414391 8 H 1.085198 2.174227 3.417271 3.850704 3.311301 9 H 2.157905 1.085425 2.180411 3.419839 3.854192 10 H 3.850715 3.422931 2.182721 1.085457 2.152774 11 H 3.318978 3.856051 3.415285 2.170264 1.086961 12 Ag 3.174626 4.517542 5.066255 4.515090 3.170804 13 Ag 4.724864 6.064206 7.010053 6.825273 5.641064 14 Ag 5.767697 7.151746 7.764497 7.154051 5.769422 15 Ag 5.655339 6.808278 6.968954 6.024881 4.715292 16 Ag 7.490224 8.360387 8.184715 7.096759 6.096669 17 Ag 6.136856 6.863893 6.429999 5.128936 4.183840 18 Ag 6.391162 6.741511 5.924487 4.527870 4.085702 6 7 8 9 10 6 N 0.000000 7 H 3.896621 0.000000 8 H 2.087489 4.329097 0.000000 9 H 3.391556 2.525390 2.504732 0.000000 10 H 3.386206 2.531362 4.934551 4.343181 0.000000 11 H 2.097091 4.325371 4.179066 4.940443 2.486677 12 Ag 2.256498 6.152763 3.150478 5.325883 5.316464 13 Ag 4.471387 8.040359 4.082263 6.511973 7.739609 14 Ag 4.957709 8.850307 5.469976 7.863636 7.860694 15 Ag 4.496460 7.984889 5.829715 7.725848 6.448782 16 Ag 6.332487 9.034031 7.873596 9.312016 7.185129 17 Ag 4.817060 7.252060 6.770743 7.927070 5.049722 18 Ag 5.178944 6.522152 7.255081 7.810931 4.036084 11 12 13 14 15 11 H 0.000000 12 Ag 3.159515 0.000000 13 Ag 5.806969 2.856934 0.000000 14 Ag 5.488265 2.704282 2.805281 0.000000 15 Ag 4.092916 2.952279 5.021934 2.799155 0.000000 16 Ag 5.327861 5.437817 7.730663 5.402527 2.733305 17 Ag 3.168693 4.463728 7.060789 5.393277 2.898034 18 Ag 3.112796 5.624432 8.101586 7.153298 5.212527 16 17 18 16 Ag 0.000000 17 Ag 2.802837 0.000000 18 Ag 5.405536 2.660316 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1334965 0.0767599 0.0563480 Leave Link 202 at Wed Jul 16 02:45:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.7695869236 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:45:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18538. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:46:01 2008, MaxMem= 1009254400 cpu: 19.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:46:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 02:46:23 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84126113850 DIIS: error= 2.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84126113850 IErMin= 1 ErrMin= 2.78D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=3.81D-04 OVMax= 4.05D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84126246687 Delta-E= -0.000001328375 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126246687 IErMin= 2 ErrMin= 4.79D-06 ErrMax= 4.79D-06 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-01 0.106D+01 Coeff: -0.613D-01 0.106D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=8.38D-05 DE=-1.33D-06 OVMax= 1.40D-04 Cycle 3 Pass 1 IDiag 1: E= -1268.84126247600 Delta-E= -0.000000009129 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84126247600 IErMin= 2 ErrMin= 4.79D-06 ErrMax= 6.34D-06 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-01 0.629D+00 0.415D+00 Coeff: -0.440D-01 0.629D+00 0.415D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=5.20D-05 DE=-9.13D-09 OVMax= 1.05D-04 Cycle 4 Pass 1 IDiag 1: E= -1268.84126248881 Delta-E= -0.000000012813 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126248881 IErMin= 4 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 2.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-02 0.776D-01 0.170D+00 0.760D+00 Coeff: -0.755D-02 0.776D-01 0.170D+00 0.760D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=6.99D-06 DE=-1.28D-08 OVMax= 1.74D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84126248921 Delta-E= -0.000000000400 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126248921 IErMin= 5 ErrMin= 4.41D-07 ErrMax= 4.41D-07 EMaxC= 1.00D-01 BMatC= 2.63D-10 BMatP= 1.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03-0.118D-01 0.658D-01 0.395D+00 0.551D+00 Coeff: -0.404D-03-0.118D-01 0.658D-01 0.395D+00 0.551D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=9.75D-08 MaxDP=5.53D-06 DE=-4.00D-10 OVMax= 7.86D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.84126248933 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126248933 IErMin= 6 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 2.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-03-0.174D-01 0.217D-01 0.141D+00 0.312D+00 0.542D+00 Coeff: 0.724D-03-0.174D-01 0.217D-01 0.141D+00 0.312D+00 0.542D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.46D-08 MaxDP=1.29D-06 DE=-1.11D-10 OVMax= 4.82D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84126248935 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.80D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126248935 IErMin= 7 ErrMin= 4.80D-08 ErrMax= 4.80D-08 EMaxC= 1.00D-01 BMatC= 4.34D-12 BMatP= 4.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.550D-02-0.324D-02-0.202D-01 0.329D-01 0.244D+00 Coeff-Com: 0.751D+00 Coeff: 0.395D-03-0.550D-02-0.324D-02-0.202D-01 0.329D-01 0.244D+00 Coeff: 0.751D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=1.35D-06 DE=-1.96D-11 OVMax= 5.02D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84126248935 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84126248935 IErMin= 8 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 5.20D-13 BMatP= 4.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-04 0.144D-02-0.331D-02-0.254D-01-0.412D-01-0.202D-01 Coeff-Com: 0.192D+00 0.896D+00 Coeff: -0.165D-04 0.144D-02-0.331D-02-0.254D-01-0.412D-01-0.202D-01 Coeff: 0.192D+00 0.896D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=7.66D-07 DE=-2.73D-12 OVMax= 3.83D-06 Cycle 9 Pass 1 IDiag 1: E= -1268.84126248935 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1268.84126248935 IErMin= 8 ErrMin= 2.28D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 5.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.258D-02-0.102D-02-0.125D-01-0.357D-01-0.781D-01 Coeff-Com: -0.115D+00 0.594D+00 0.646D+00 Coeff: -0.125D-03 0.258D-02-0.102D-02-0.125D-01-0.357D-01-0.781D-01 Coeff: -0.115D+00 0.594D+00 0.646D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.92D-09 MaxDP=4.84D-07 DE= 3.18D-12 OVMax= 1.55D-06 SCF Done: E(UB+HF-LYP) = -1268.84126249 A.U. after 9 cycles Convg = 0.8922D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246188521832D+02 PE=-6.302628019934D+03 EE= 2.642398318337D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 02:49:11 2008, MaxMem= 1009254400 cpu: 627.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18538. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:49:30 2008, MaxMem= 1009254400 cpu: 31.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:49:41 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:50:56 2008, MaxMem= 1009254400 cpu: 253.7 (Enter /share/apps//g03/l716.exe) Dipole =-2.15892998D+00-5.41605654D-01 1.19043597D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000074 -0.000012023 -0.000006087 2 6 0.000001202 0.000002019 -0.000000456 3 6 -0.000011114 0.000007881 -0.000003989 4 6 -0.000005867 0.000004753 -0.000002696 5 6 -0.000009160 0.000009318 0.000003547 6 7 0.000005516 0.000009159 0.000000755 7 1 -0.000007470 0.000008943 -0.000004828 8 1 0.000003250 -0.000006738 -0.000000063 9 1 -0.000001510 -0.000002528 -0.000003693 10 1 -0.000008916 0.000012816 -0.000003597 11 1 -0.000000179 0.000001407 -0.000004203 12 47 0.000015590 -0.000017489 0.000024445 13 47 -0.000001734 -0.000022957 -0.000007438 14 47 0.000018527 -0.000022486 -0.000016821 15 47 -0.000001083 0.000004870 0.000013102 16 47 0.000012743 -0.000002135 0.000013743 17 47 0.000001121 0.000001620 -0.000006926 18 47 -0.000010842 0.000023571 0.000005206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024445 RMS 0.000010031 Leave Link 716 at Wed Jul 16 02:51:06 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018680 RMS 0.000004094 Search for a local minimum. Step number 67 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 Trust test= 9.58D-01 RLast= 1.33D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00004 0.00055 0.00129 0.00284 0.00397 Eigenvalues --- 0.00568 0.00708 0.00912 0.01167 0.01833 Eigenvalues --- 0.01926 0.01974 0.01992 0.02027 0.02108 Eigenvalues --- 0.02161 0.02193 0.02282 0.02677 0.03247 Eigenvalues --- 0.03875 0.04293 0.05337 0.06054 0.07603 Eigenvalues --- 0.08889 0.09793 0.11082 0.15951 0.15993 Eigenvalues --- 0.16005 0.16124 0.16316 0.21685 0.22030 Eigenvalues --- 0.22623 0.24417 0.34930 0.34983 0.35184 Eigenvalues --- 0.35448 0.35763 0.41203 0.42220 0.44383 Eigenvalues --- 0.45469 0.51331 0.545261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.73114539D-08. Quartic linear search produced a step of -0.03708. Iteration 1 RMS(Cart)= 0.00069319 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65124 0.00000 0.00000 0.00000 0.00000 2.65123 R2 2.57500 0.00000 0.00000 0.00000 0.00000 2.57500 R3 2.05073 0.00000 0.00000 -0.00001 -0.00001 2.05072 R4 2.66208 -0.00001 0.00000 -0.00002 -0.00002 2.66206 R5 2.05116 0.00000 0.00000 0.00000 0.00000 2.05115 R6 2.65751 0.00000 0.00000 0.00000 0.00000 2.65751 R7 2.05330 0.00000 0.00000 -0.00001 -0.00001 2.05330 R8 2.65405 0.00000 0.00000 0.00000 0.00000 2.65404 R9 2.05122 0.00000 0.00000 -0.00001 -0.00001 2.05121 R10 2.57330 0.00000 0.00000 -0.00001 -0.00001 2.57329 R11 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R12 4.26416 0.00000 0.00000 -0.00002 -0.00002 4.26414 R13 5.39882 0.00001 -0.00001 0.00048 0.00047 5.39929 R14 5.11035 0.00002 -0.00001 0.00026 0.00025 5.11060 R15 5.57900 -0.00001 0.00000 -0.00059 -0.00058 5.57842 R16 5.30121 0.00000 0.00001 -0.00002 -0.00001 5.30120 R17 5.28964 -0.00001 0.00002 -0.00008 -0.00007 5.28957 R18 5.16520 0.00000 0.00000 0.00004 0.00004 5.16523 R19 5.47649 -0.00001 0.00000 -0.00017 -0.00017 5.47632 R20 5.29660 0.00001 0.00001 0.00003 0.00004 5.29663 R21 5.02727 0.00001 0.00000 0.00004 0.00004 5.02731 A1 2.13169 0.00000 0.00000 0.00001 0.00001 2.13170 A2 2.11683 0.00000 0.00000 -0.00001 -0.00001 2.11681 A3 2.03466 0.00000 0.00000 0.00001 0.00001 2.03467 A4 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A5 2.08957 0.00000 0.00000 0.00000 0.00000 2.08956 A6 2.11817 0.00000 0.00000 0.00001 0.00000 2.11817 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A9 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A10 2.07849 0.00000 0.00000 0.00001 0.00001 2.07850 A11 2.12567 0.00000 0.00000 -0.00001 -0.00001 2.12566 A12 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A13 2.12873 0.00000 0.00000 -0.00001 -0.00001 2.12872 A14 2.10557 0.00000 0.00000 0.00004 0.00004 2.10561 A15 2.04889 0.00000 0.00000 -0.00003 -0.00003 2.04886 A16 2.07719 0.00000 0.00000 0.00000 0.00000 2.07720 A17 2.10474 -0.00001 0.00001 -0.00011 -0.00010 2.10464 A18 2.10101 0.00001 -0.00001 0.00010 0.00009 2.10110 A19 2.12082 0.00000 0.00002 -0.00055 -0.00054 2.12028 A20 3.07092 0.00000 0.00001 0.00012 0.00013 3.07105 A21 2.07274 0.00000 -0.00002 0.00061 0.00058 2.07332 A22 2.08806 0.00000 0.00001 -0.00006 -0.00005 2.08801 A23 2.22164 0.00000 0.00000 -0.00007 -0.00008 2.22157 A24 2.54853 0.00000 0.00000 -0.00076 -0.00076 2.54777 A25 1.73578 0.00000 0.00002 -0.00019 -0.00017 1.73560 A26 2.70725 0.00000 0.00002 0.00022 0.00023 2.70748 A27 2.48529 0.00000 -0.00004 0.00020 0.00016 2.48544 A28 2.43170 -0.00001 -0.00007 -0.00062 -0.00069 2.43101 A29 2.85077 0.00001 0.00007 0.00056 0.00064 2.85140 D1 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D2 -3.14070 0.00000 0.00000 0.00001 0.00001 -3.14069 D3 -3.13719 0.00000 0.00000 0.00004 0.00004 -3.13715 D4 0.00354 0.00000 0.00000 0.00005 0.00005 0.00360 D5 -0.00288 0.00000 0.00000 0.00002 0.00002 -0.00286 D6 3.11517 0.00000 0.00000 -0.00028 -0.00027 3.11490 D7 3.13619 0.00000 0.00000 -0.00002 -0.00002 3.13616 D8 -0.02895 0.00000 0.00001 -0.00032 -0.00031 -0.02926 D9 0.00077 0.00000 0.00000 -0.00002 -0.00002 0.00076 D10 -3.14107 0.00000 0.00000 0.00001 0.00001 -3.14106 D11 -3.13994 0.00000 0.00000 -0.00003 -0.00003 -3.13997 D12 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D13 -0.00209 0.00000 0.00000 0.00001 0.00001 -0.00208 D14 -3.14140 0.00000 0.00000 0.00003 0.00003 -3.14137 D15 3.13975 0.00000 0.00000 -0.00001 -0.00001 3.13973 D16 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D17 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D18 -3.14008 0.00000 0.00000 0.00010 0.00010 -3.13998 D19 3.14038 0.00000 0.00000 -0.00001 -0.00001 3.14037 D20 -0.00070 0.00000 0.00000 0.00009 0.00008 -0.00062 D21 0.00146 0.00000 0.00000 -0.00002 -0.00002 0.00145 D22 -3.11663 0.00000 0.00000 0.00028 0.00027 -3.11636 D23 -3.14062 0.00000 0.00000 -0.00012 -0.00011 -3.14073 D24 0.02447 0.00000 0.00000 0.00018 0.00018 0.02465 D25 0.59660 0.00000 0.00005 0.00017 0.00022 0.59682 D26 -1.48045 0.00000 -0.00032 0.00970 0.00939 -1.47106 D27 -2.48473 0.00000 0.00004 0.00028 0.00032 -2.48441 D28 -2.56886 0.00000 0.00005 -0.00012 -0.00007 -2.56894 D29 1.63727 0.00000 -0.00031 0.00940 0.00909 1.64637 D30 0.63299 0.00000 0.00005 -0.00002 0.00003 0.63302 D31 0.22384 0.00000 -0.00001 0.00062 0.00062 0.22446 D32 -0.61210 0.00000 -0.00005 0.00009 0.00004 -0.61206 D33 -2.85865 0.00000 -0.00001 0.00075 0.00074 -2.85792 D34 2.58860 0.00000 -0.00006 0.00021 0.00016 2.58875 D35 2.75901 0.00000 0.00000 -0.00174 -0.00173 2.75727 D36 -0.97618 0.00000 -0.00012 0.00073 0.00060 -0.97557 D37 -0.46663 0.00000 -0.00006 -0.00041 -0.00046 -0.46709 D38 0.31119 0.00001 0.00001 -0.00070 -0.00069 0.31050 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-2.386375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:51:17 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990613 0.186016 -0.296178 2 6 0 0.807763 0.312185 1.089095 3 6 0 1.884063 0.759530 1.880232 4 6 0 3.105721 1.065569 1.254491 5 6 0 3.216799 0.913967 -0.137337 6 7 0 2.175879 0.480188 -0.900634 7 1 0 1.771376 0.866250 2.955650 8 1 0 0.186585 -0.151139 -0.942328 9 1 0 -0.153232 0.066200 1.529691 10 1 0 3.965524 1.413676 1.818200 11 1 0 4.149590 1.141791 -0.646744 12 47 0 2.427911 0.209438 -3.126596 13 47 0 0.267803 0.668197 -4.939597 14 47 0 2.769948 -0.298508 -5.760766 15 47 0 5.009714 -0.786552 -4.154423 16 47 0 7.404650 -1.943251 -3.524032 17 47 0 6.797479 0.483620 -2.260052 18 47 0 6.880539 2.633347 -0.695070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.421556 1.408702 0.000000 4 C 2.766201 2.423955 1.406293 0.000000 5 C 2.347562 2.769428 2.422937 1.404460 0.000000 6 N 1.362630 2.420535 2.810055 2.419058 1.361727 7 H 3.412725 2.172456 1.086559 2.171209 3.414395 8 H 1.085193 2.174214 3.417249 3.850681 3.311292 9 H 2.157900 1.085423 2.180403 3.419832 3.854193 10 H 3.850693 3.422913 2.182713 1.085453 2.152771 11 H 3.318966 3.856059 3.415310 2.170292 1.086968 12 Ag 3.174530 4.517464 5.066231 4.515120 3.170863 13 Ag 4.724013 6.063285 7.009330 6.824838 5.640805 14 Ag 5.767367 7.151483 7.764605 7.154528 5.769984 15 Ag 5.655539 6.808678 6.969729 6.025935 4.716279 16 Ag 7.489505 8.359835 8.184618 7.097046 6.096843 17 Ag 6.137187 6.864611 6.431154 5.130278 4.184780 18 Ag 6.390600 6.741636 5.925212 4.528572 4.085379 6 7 8 9 10 6 N 0.000000 7 H 3.896613 0.000000 8 H 2.087487 4.329072 0.000000 9 H 3.391552 2.525382 2.504713 0.000000 10 H 3.386191 2.531355 4.934525 4.343165 0.000000 11 H 2.097072 4.325398 4.179048 4.940450 2.486715 12 Ag 2.256486 6.152735 3.150331 5.325769 5.316526 13 Ag 4.470942 8.039582 4.081185 6.510865 7.739296 14 Ag 4.957839 8.850407 5.469262 7.863126 7.861406 15 Ag 4.496932 7.985720 5.829569 7.726082 6.450082 16 Ag 6.332086 9.034011 7.872567 9.311261 7.185819 17 Ag 4.817387 7.253390 6.770763 7.927722 5.051447 18 Ag 5.178047 6.523338 7.254207 7.811129 4.037504 11 12 13 14 15 11 H 0.000000 12 Ag 3.159608 0.000000 13 Ag 5.806991 2.857184 0.000000 14 Ag 5.489179 2.704413 2.805275 0.000000 15 Ag 4.094158 2.951971 5.021804 2.799121 0.000000 16 Ag 5.328385 5.436907 7.730335 5.402649 2.733324 17 Ag 3.169742 4.463094 7.060503 5.393304 2.897944 18 Ag 3.112099 5.622593 8.099760 7.152203 5.211796 16 17 18 16 Ag 0.000000 17 Ag 2.802857 0.000000 18 Ag 5.405827 2.660337 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1334777 0.0767737 0.0563596 Leave Link 202 at Wed Jul 16 02:51:28 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.7949955824 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:51:39 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:51:55 2008, MaxMem= 1009254400 cpu: 20.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:52:06 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 02:52:17 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84126222540 DIIS: error= 2.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84126222540 IErMin= 1 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=1.26D-04 OVMax= 1.33D-04 Cycle 2 Pass 1 IDiag 1: E= -1268.84126251323 Delta-E= -0.000000287828 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126251323 IErMin= 2 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-01 0.105D+01 Coeff: -0.520D-01 0.105D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.91D-05 DE=-2.88D-07 OVMax= 5.46D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.84126251063 Delta-E= 0.000000002600 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1268.84126251323 IErMin= 2 ErrMin= 2.99D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 7.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.697D+00 0.348D+00 Coeff: -0.450D-01 0.697D+00 0.348D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=1.74D-05 DE= 2.60D-09 OVMax= 4.58D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84126251789 Delta-E= -0.000000007257 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126251789 IErMin= 4 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 7.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-01 0.256D+00 0.171D+00 0.591D+00 Coeff: -0.182D-01 0.256D+00 0.171D+00 0.591D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=4.54D-06 DE=-7.26D-09 OVMax= 1.54D-05 Cycle 5 Pass 1 IDiag 1: E= -1268.84126251800 Delta-E= -0.000000000113 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126251800 IErMin= 5 ErrMin= 4.30D-07 ErrMax= 4.30D-07 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 5.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-02 0.398D-01 0.515D-01 0.362D+00 0.550D+00 Coeff: -0.361D-02 0.398D-01 0.515D-01 0.362D+00 0.550D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=2.93D-06 DE=-1.13D-10 OVMax= 3.77D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.84126251806 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126251806 IErMin= 6 ErrMin= 1.41D-07 ErrMax= 1.41D-07 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.720D-03-0.160D-01 0.686D-02 0.110D+00 0.269D+00 0.629D+00 Coeff: 0.720D-03-0.160D-01 0.686D-02 0.110D+00 0.269D+00 0.629D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.56D-06 DE=-6.09D-11 OVMax= 3.68D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84126251807 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126251807 IErMin= 7 ErrMin= 3.11D-08 ErrMax= 3.11D-08 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-03-0.109D-01-0.204D-02 0.782D-02 0.504D-01 0.269D+00 Coeff-Com: 0.685D+00 Coeff: 0.663D-03-0.109D-01-0.204D-02 0.782D-02 0.504D-01 0.269D+00 Coeff: 0.685D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=6.04D-07 DE=-1.00D-11 OVMax= 2.18D-06 Cycle 8 Pass 1 IDiag 1: E= -1268.84126251807 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1268.84126251807 IErMin= 8 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.132D-02-0.202D-02-0.184D-01-0.386D-01-0.201D-01 Coeff-Com: 0.293D+00 0.787D+00 Coeff: 0.140D-03-0.132D-02-0.202D-02-0.184D-01-0.386D-01-0.201D-01 Coeff: 0.293D+00 0.787D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=4.43D-07 DE= 1.36D-12 OVMax= 2.00D-06 SCF Done: E(UB+HF-LYP) = -1268.84126252 A.U. after 8 cycles Convg = 0.8380D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246189131538D+02 PE=-6.302678941612D+03 EE= 2.642423770358D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 02:54:53 2008, MaxMem= 1009254400 cpu: 575.4 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 02:55:12 2008, MaxMem= 1009254400 cpu: 32.8 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 02:55:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 02:56:37 2008, MaxMem= 1009254400 cpu: 253.5 (Enter /share/apps//g03/l716.exe) Dipole =-2.15915769D+00-5.41880943D-01 1.19121817D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002902 -0.000006570 -0.000004729 2 6 -0.000003005 0.000000383 -0.000003561 3 6 -0.000004392 0.000008757 -0.000002124 4 6 -0.000005748 0.000006698 -0.000001104 5 6 -0.000001664 0.000004058 0.000001562 6 7 0.000003135 0.000000845 0.000000061 7 1 -0.000007038 0.000009796 -0.000003046 8 1 0.000001956 -0.000009263 -0.000003091 9 1 -0.000002548 -0.000002038 -0.000003265 10 1 -0.000007441 0.000013959 -0.000001470 11 1 -0.000003144 0.000005065 -0.000003127 12 47 0.000007478 -0.000013712 0.000009569 13 47 0.000003617 -0.000024578 -0.000004404 14 47 0.000015698 -0.000019223 -0.000008978 15 47 0.000003616 -0.000000179 0.000014216 16 47 0.000013715 -0.000000758 0.000012620 17 47 -0.000003306 0.000004761 -0.000003297 18 47 -0.000008027 0.000022000 0.000004168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024578 RMS 0.000008303 Leave Link 716 at Wed Jul 16 02:56:48 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010186 RMS 0.000002375 Search for a local minimum. Step number 68 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Trust test= 1.20D+00 RLast= 1.34D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00055 0.00136 0.00298 0.00392 Eigenvalues --- 0.00525 0.00751 0.00888 0.01141 0.01844 Eigenvalues --- 0.01928 0.01987 0.01993 0.02027 0.02130 Eigenvalues --- 0.02173 0.02203 0.02446 0.02728 0.03011 Eigenvalues --- 0.03854 0.03931 0.05409 0.06031 0.07521 Eigenvalues --- 0.08047 0.09759 0.10877 0.15959 0.15996 Eigenvalues --- 0.16006 0.16125 0.16240 0.21557 0.22025 Eigenvalues --- 0.22637 0.24478 0.34930 0.34983 0.35184 Eigenvalues --- 0.35449 0.35768 0.41202 0.42239 0.44397 Eigenvalues --- 0.45529 0.51337 0.546901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30764560D-08. Quartic linear search produced a step of 0.26309. Iteration 1 RMS(Cart)= 0.00037951 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65123 0.00000 0.00000 0.00000 0.00000 2.65123 R2 2.57500 0.00000 0.00000 0.00000 0.00000 2.57500 R3 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R4 2.66206 0.00000 -0.00001 0.00001 0.00000 2.66206 R5 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R6 2.65751 0.00000 0.00000 0.00000 0.00000 2.65751 R7 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R8 2.65404 0.00000 0.00000 0.00000 0.00000 2.65405 R9 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R10 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R11 2.05407 0.00000 0.00000 0.00000 0.00000 2.05408 R12 4.26414 0.00000 -0.00001 0.00002 0.00001 4.26415 R13 5.39929 0.00000 0.00012 -0.00002 0.00010 5.39940 R14 5.11060 0.00001 0.00007 0.00009 0.00016 5.11076 R15 5.57842 -0.00001 -0.00015 -0.00025 -0.00040 5.57801 R16 5.30120 0.00000 0.00000 0.00006 0.00005 5.30126 R17 5.28957 0.00000 -0.00002 -0.00001 -0.00002 5.28955 R18 5.16523 0.00000 0.00001 0.00000 0.00001 5.16524 R19 5.47632 -0.00001 -0.00004 -0.00021 -0.00025 5.47607 R20 5.29663 0.00001 0.00001 0.00010 0.00011 5.29675 R21 5.02731 0.00001 0.00001 0.00009 0.00010 5.02741 A1 2.13170 0.00000 0.00000 -0.00001 0.00000 2.13169 A2 2.11681 0.00000 0.00000 0.00001 0.00001 2.11682 A3 2.03467 0.00000 0.00000 0.00000 0.00000 2.03467 A4 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A5 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A6 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A9 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A10 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A11 2.12566 0.00000 0.00000 0.00000 0.00000 2.12566 A12 2.07902 0.00000 0.00000 0.00000 0.00000 2.07903 A13 2.12872 0.00000 0.00000 0.00000 0.00000 2.12871 A14 2.10561 0.00000 0.00001 0.00001 0.00002 2.10563 A15 2.04886 0.00000 -0.00001 -0.00001 -0.00002 2.04884 A16 2.07720 0.00000 0.00000 0.00001 0.00001 2.07720 A17 2.10464 -0.00001 -0.00003 -0.00001 -0.00004 2.10460 A18 2.10110 0.00000 0.00002 0.00001 0.00003 2.10113 A19 2.12028 0.00000 -0.00014 -0.00014 -0.00029 2.12000 A20 3.07105 0.00000 0.00003 0.00033 0.00036 3.07140 A21 2.07332 0.00000 0.00015 0.00011 0.00026 2.07359 A22 2.08801 0.00000 -0.00001 0.00003 0.00002 2.08803 A23 2.22157 0.00000 -0.00002 -0.00008 -0.00010 2.22147 A24 2.54777 0.00000 -0.00020 -0.00004 -0.00025 2.54752 A25 1.73560 0.00000 -0.00005 0.00002 -0.00003 1.73557 A26 2.70748 0.00000 0.00006 -0.00001 0.00005 2.70753 A27 2.48544 0.00000 0.00004 -0.00007 -0.00003 2.48542 A28 2.43101 0.00000 -0.00018 0.00019 0.00001 2.43102 A29 2.85140 0.00000 0.00017 -0.00023 -0.00006 2.85134 D1 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D2 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D3 -3.13715 0.00000 0.00001 0.00001 0.00002 -3.13713 D4 0.00360 0.00000 0.00001 0.00001 0.00002 0.00361 D5 -0.00286 0.00000 0.00000 0.00000 0.00001 -0.00285 D6 3.11490 0.00000 -0.00007 0.00008 0.00001 3.11490 D7 3.13616 0.00000 -0.00001 0.00000 -0.00001 3.13615 D8 -0.02926 0.00000 -0.00008 0.00007 -0.00001 -0.02928 D9 0.00076 0.00000 0.00000 0.00000 -0.00001 0.00075 D10 -3.14106 0.00000 0.00000 0.00000 0.00001 -3.14105 D11 -3.13997 0.00000 -0.00001 0.00000 -0.00001 -3.13998 D12 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D13 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D14 -3.14137 0.00000 0.00001 -0.00001 0.00000 -3.14138 D15 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D16 0.00044 0.00000 0.00000 -0.00002 -0.00002 0.00042 D17 0.00101 0.00000 0.00000 -0.00001 -0.00001 0.00101 D18 -3.13998 0.00000 0.00003 -0.00003 -0.00001 -3.13998 D19 3.14037 0.00000 0.00000 0.00001 0.00001 3.14038 D20 -0.00062 0.00000 0.00002 -0.00002 0.00001 -0.00061 D21 0.00145 0.00000 0.00000 0.00000 0.00000 0.00144 D22 -3.11636 0.00000 0.00007 -0.00007 0.00000 -3.11636 D23 -3.14073 0.00000 -0.00003 0.00003 0.00000 -3.14073 D24 0.02465 0.00000 0.00005 -0.00004 0.00000 0.02465 D25 0.59682 0.00000 0.00006 -0.00058 -0.00052 0.59630 D26 -1.47106 0.00000 0.00247 -0.00102 0.00145 -1.46961 D27 -2.48441 0.00000 0.00009 -0.00049 -0.00040 -2.48481 D28 -2.56894 0.00000 -0.00002 -0.00050 -0.00052 -2.56946 D29 1.64637 0.00000 0.00239 -0.00094 0.00145 1.64781 D30 0.63302 0.00000 0.00001 -0.00041 -0.00041 0.63261 D31 0.22446 0.00000 0.00016 0.00037 0.00053 0.22499 D32 -0.61206 0.00000 0.00001 0.00019 0.00020 -0.61186 D33 -2.85792 0.00000 0.00019 0.00046 0.00066 -2.85726 D34 2.58875 0.00000 0.00004 0.00029 0.00033 2.58908 D35 2.75727 0.00000 -0.00046 -0.00054 -0.00100 2.75628 D36 -0.97557 0.00000 0.00016 -0.00073 -0.00058 -0.97615 D37 -0.46709 0.00000 -0.00012 0.00030 0.00017 -0.46691 D38 0.31050 0.00000 -0.00018 0.00049 0.00031 0.31081 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001807 0.001800 NO RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-7.836932D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 02:56:59 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990651 0.186179 -0.296255 2 6 0 0.807647 0.312451 1.088987 3 6 0 1.883927 0.759646 1.880240 4 6 0 3.105721 1.065431 1.254640 5 6 0 3.216948 0.913746 -0.137168 6 7 0 2.176046 0.480118 -0.900572 7 1 0 1.771123 0.866435 2.955638 8 1 0 0.186645 -0.150852 -0.942497 9 1 0 -0.153445 0.066654 1.529474 10 1 0 3.965510 1.413418 1.818444 11 1 0 4.149838 1.141376 -0.646486 12 47 0 2.428238 0.209197 -3.126500 13 47 0 0.267511 0.667241 -4.939031 14 47 0 2.769976 -0.298111 -5.760916 15 47 0 5.009843 -0.786229 -4.154759 16 47 0 7.404631 -1.943207 -3.524295 17 47 0 6.797548 0.483834 -2.260464 18 47 0 6.880369 2.633195 -0.694879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.421557 1.408702 0.000000 4 C 2.766204 2.423956 1.406293 0.000000 5 C 2.347565 2.769430 2.422937 1.404460 0.000000 6 N 1.362630 2.420532 2.810051 2.419055 1.361726 7 H 3.412725 2.172457 1.086559 2.171208 3.414396 8 H 1.085193 2.174217 3.417252 3.850683 3.311293 9 H 2.157899 1.085423 2.180404 3.419832 3.854194 10 H 3.850696 3.422913 2.182711 1.085453 2.152774 11 H 3.318965 3.856063 3.415320 2.170306 1.086970 12 Ag 3.174503 4.517445 5.066232 4.515142 3.170893 13 Ag 4.723316 6.062560 7.008836 6.824628 5.640730 14 Ag 5.767413 7.151552 7.764740 7.154719 5.770176 15 Ag 5.655752 6.808995 6.970100 6.026269 4.716505 16 Ag 7.489571 8.360057 8.184900 7.097235 6.096843 17 Ag 6.137326 6.864919 6.431577 5.130673 4.184962 18 Ag 6.390272 6.741364 5.925020 4.528408 4.085119 6 7 8 9 10 6 N 0.000000 7 H 3.896609 0.000000 8 H 2.087486 4.329076 0.000000 9 H 3.391549 2.525382 2.504717 0.000000 10 H 3.386190 2.531351 4.934527 4.343164 0.000000 11 H 2.097064 4.325410 4.179040 4.940453 2.486737 12 Ag 2.256491 6.152736 3.150277 5.325739 5.316561 13 Ag 4.470645 8.039050 4.080209 6.509951 7.739215 14 Ag 4.957957 8.850547 5.469228 7.863157 7.861637 15 Ag 4.497085 7.986135 5.829715 7.726413 6.450444 16 Ag 6.332024 9.034381 7.872582 9.311532 7.186052 17 Ag 4.817427 7.253900 6.770813 7.928050 5.051936 18 Ag 5.177713 6.523198 7.253839 7.810853 4.037456 11 12 13 14 15 11 H 0.000000 12 Ag 3.159641 0.000000 13 Ag 5.807168 2.857239 0.000000 14 Ag 5.489402 2.704495 2.805304 0.000000 15 Ag 4.094295 2.951758 5.021690 2.799108 0.000000 16 Ag 5.328238 5.436504 7.730097 5.402670 2.733330 17 Ag 3.169804 4.462770 7.060435 5.393138 2.897810 18 Ag 3.111859 5.622279 8.099858 7.152106 5.211727 16 17 18 16 Ag 0.000000 17 Ag 2.802917 0.000000 18 Ag 5.405913 2.660389 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1334782 0.0767787 0.0563597 Leave Link 202 at Wed Jul 16 02:57:10 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.8075232768 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 02:57:21 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 02:57:37 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 02:57:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 02:57:59 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84126240611 DIIS: error= 1.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84126240611 IErMin= 1 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=6.56D-05 OVMax= 9.86D-05 Cycle 2 Pass 1 IDiag 1: E= -1268.84126252653 Delta-E= -0.000000120414 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84126252653 IErMin= 2 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.788D-01 0.108D+01 Coeff: -0.788D-01 0.108D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=9.36D-06 DE=-1.20D-07 OVMax= 3.00D-05 Cycle 3 Pass 1 IDiag 1: E= -1268.84126252794 Delta-E= -0.000000001412 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84126252794 IErMin= 2 ErrMin= 1.97D-06 ErrMax= 2.07D-06 EMaxC= 1.00D-01 BMatC= 1.94D-09 BMatP= 2.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-01 0.578D+00 0.470D+00 Coeff: -0.480D-01 0.578D+00 0.470D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=7.03D-06 DE=-1.41D-09 OVMax= 1.44D-05 Cycle 4 Pass 1 IDiag 1: E= -1268.84126252844 Delta-E= -0.000000000505 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84126252844 IErMin= 4 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 1.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.133D+00 0.313D+00 0.568D+00 Coeff: -0.131D-01 0.133D+00 0.313D+00 0.568D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=3.50D-06 DE=-5.05D-10 OVMax= 3.96D-06 Cycle 5 Pass 1 IDiag 1: E= -1268.84126252853 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84126252853 IErMin= 5 ErrMin= 3.30D-07 ErrMax= 3.30D-07 EMaxC= 1.00D-01 BMatC= 4.99D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-02 0.104D-01 0.134D+00 0.339D+00 0.519D+00 Coeff: -0.215D-02 0.104D-01 0.134D+00 0.339D+00 0.519D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=1.06D-06 DE=-8.55D-11 OVMax= 2.03D-06 Cycle 6 Pass 1 IDiag 1: E= -1268.84126252855 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84126252855 IErMin= 6 ErrMin= 5.37D-08 ErrMax= 5.37D-08 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 4.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-03-0.144D-01 0.189D-01 0.788D-01 0.239D+00 0.677D+00 Coeff: 0.816D-03-0.144D-01 0.189D-01 0.788D-01 0.239D+00 0.677D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=4.44D-07 DE=-2.32D-11 OVMax= 1.19D-06 Cycle 7 Pass 1 IDiag 1: E= -1268.84126252856 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84126252856 IErMin= 7 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 4.99D-13 BMatP= 3.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-03-0.818D-02-0.633D-02-0.169D-02 0.560D-01 0.331D+00 Coeff-Com: 0.628D+00 Coeff: 0.625D-03-0.818D-02-0.633D-02-0.169D-02 0.560D-01 0.331D+00 Coeff: 0.628D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=2.13D-07 DE=-5.91D-12 OVMax= 5.46D-07 SCF Done: E(UB+HF-LYP) = -1268.84126253 A.U. after 7 cycles Convg = 0.4407D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246189089051D+02 PE=-6.302703859032D+03 EE= 2.642436164322D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 03:00:21 2008, MaxMem= 1009254400 cpu: 523.7 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 16 03:00:40 2008, MaxMem= 1009254400 cpu: 32.7 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:00:51 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:02:06 2008, MaxMem= 1009254400 cpu: 254.3 (Enter /share/apps//g03/l716.exe) Dipole =-2.15906626D+00-5.41844770D-01 1.19117404D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002262 -0.000004297 -0.000003492 2 6 -0.000003399 -0.000000023 -0.000003300 3 6 -0.000003961 0.000007278 -0.000002573 4 6 -0.000005665 0.000008142 -0.000001687 5 6 -0.000001664 0.000002007 -0.000000245 6 7 0.000002421 -0.000002133 -0.000000667 7 1 -0.000007215 0.000010115 -0.000002911 8 1 0.000001917 -0.000009931 -0.000003009 9 1 -0.000002693 -0.000001715 -0.000003094 10 1 -0.000007303 0.000013902 -0.000001496 11 1 -0.000003739 0.000006195 -0.000001262 12 47 0.000004486 -0.000011191 0.000004000 13 47 0.000005552 -0.000024818 -0.000005012 14 47 0.000012000 -0.000018336 -0.000002629 15 47 0.000005970 -0.000003068 0.000011196 16 47 0.000013621 0.000002022 0.000013294 17 47 -0.000001141 0.000007117 0.000002546 18 47 -0.000006926 0.000018731 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024818 RMS 0.000007654 Leave Link 716 at Wed Jul 16 03:02:17 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005042 RMS 0.000001329 Search for a local minimum. Step number 69 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 Trust test= 1.34D+00 RLast= 2.83D-03 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00005 0.00055 0.00142 0.00259 0.00386 Eigenvalues --- 0.00536 0.00712 0.00853 0.01088 0.01838 Eigenvalues --- 0.01928 0.01987 0.01998 0.02027 0.02119 Eigenvalues --- 0.02165 0.02215 0.02356 0.02683 0.03013 Eigenvalues --- 0.03804 0.03892 0.05361 0.06063 0.07159 Eigenvalues --- 0.07801 0.09745 0.10985 0.15957 0.15994 Eigenvalues --- 0.16004 0.16123 0.16201 0.21488 0.22025 Eigenvalues --- 0.22632 0.24467 0.34930 0.34983 0.35184 Eigenvalues --- 0.35468 0.35768 0.41206 0.42233 0.44397 Eigenvalues --- 0.45509 0.51342 0.546621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.46584. Iteration 1 RMS(Cart)= 0.00020960 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65123 0.00000 0.00000 0.00000 0.00000 2.65123 R2 2.57500 0.00000 0.00000 0.00000 0.00000 2.57500 R3 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R4 2.66206 0.00000 0.00000 0.00000 0.00000 2.66206 R5 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R6 2.65751 0.00000 0.00000 0.00000 0.00000 2.65751 R7 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R8 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R9 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R10 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R11 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R12 4.26415 0.00000 0.00000 0.00000 0.00001 4.26416 R13 5.39940 0.00000 0.00005 -0.00008 -0.00003 5.39937 R14 5.11076 0.00000 0.00007 0.00003 0.00010 5.11085 R15 5.57801 0.00000 -0.00019 0.00001 -0.00018 5.57784 R16 5.30126 0.00000 0.00003 -0.00001 0.00001 5.30127 R17 5.28955 0.00000 -0.00001 0.00000 -0.00001 5.28953 R18 5.16524 0.00000 0.00000 0.00000 0.00001 5.16525 R19 5.47607 0.00000 -0.00012 -0.00010 -0.00021 5.47585 R20 5.29675 0.00000 0.00005 0.00006 0.00011 5.29686 R21 5.02741 0.00001 0.00005 0.00002 0.00007 5.02747 A1 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A2 2.11682 0.00000 0.00000 0.00000 0.00001 2.11683 A3 2.03467 0.00000 0.00000 0.00000 0.00000 2.03466 A4 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A5 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A6 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A9 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A10 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A11 2.12566 0.00000 0.00000 0.00000 0.00000 2.12565 A12 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 A13 2.12871 0.00000 0.00000 0.00000 0.00000 2.12871 A14 2.10563 0.00000 0.00001 0.00000 0.00001 2.10564 A15 2.04884 0.00000 -0.00001 0.00000 -0.00001 2.04884 A16 2.07720 0.00000 0.00000 0.00000 0.00000 2.07721 A17 2.10460 0.00000 -0.00002 0.00001 0.00000 2.10460 A18 2.10113 0.00000 0.00001 -0.00001 0.00000 2.10113 A19 2.12000 0.00000 -0.00013 0.00012 -0.00001 2.11998 A20 3.07140 0.00000 0.00017 0.00002 0.00018 3.07159 A21 2.07359 0.00000 0.00012 -0.00012 0.00000 2.07359 A22 2.08803 0.00000 0.00001 0.00000 0.00001 2.08803 A23 2.22147 0.00000 -0.00005 -0.00002 -0.00007 2.22140 A24 2.54752 0.00000 -0.00011 0.00015 0.00004 2.54756 A25 1.73557 0.00000 -0.00001 0.00010 0.00009 1.73566 A26 2.70753 0.00000 0.00002 -0.00008 -0.00006 2.70747 A27 2.48542 0.00000 -0.00001 -0.00007 -0.00008 2.48533 A28 2.43102 0.00000 0.00000 -0.00005 -0.00004 2.43098 A29 2.85134 0.00000 -0.00003 0.00005 0.00002 2.85136 D1 0.00176 0.00000 0.00000 -0.00001 -0.00001 0.00175 D2 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D3 -3.13713 0.00000 0.00001 -0.00001 0.00000 -3.13713 D4 0.00361 0.00000 0.00001 -0.00001 0.00000 0.00361 D5 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D6 3.11490 0.00000 0.00000 0.00004 0.00004 3.11494 D7 3.13615 0.00000 0.00000 0.00000 0.00000 3.13615 D8 -0.02928 0.00000 -0.00001 0.00004 0.00004 -0.02924 D9 0.00075 0.00000 0.00000 0.00001 0.00001 0.00076 D10 -3.14105 0.00000 0.00000 0.00000 0.00001 -3.14105 D11 -3.13998 0.00000 0.00000 0.00001 0.00000 -3.13998 D12 0.00140 0.00000 0.00000 0.00000 0.00000 0.00141 D13 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D14 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D15 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D16 0.00042 0.00000 -0.00001 -0.00001 -0.00001 0.00041 D17 0.00101 0.00000 0.00000 0.00000 -0.00001 0.00100 D18 -3.13998 0.00000 0.00000 -0.00003 -0.00004 -3.14002 D19 3.14038 0.00000 0.00000 0.00000 0.00001 3.14039 D20 -0.00061 0.00000 0.00000 -0.00003 -0.00002 -0.00064 D21 0.00144 0.00000 0.00000 0.00001 0.00000 0.00145 D22 -3.11636 0.00000 0.00000 -0.00003 -0.00003 -3.11639 D23 -3.14073 0.00000 0.00000 0.00003 0.00003 -3.14070 D24 0.02465 0.00000 0.00000 -0.00001 -0.00001 0.02465 D25 0.59630 0.00000 -0.00024 -0.00006 -0.00031 0.59600 D26 -1.46961 0.00000 0.00068 -0.00221 -0.00153 -1.47115 D27 -2.48481 0.00000 -0.00019 -0.00006 -0.00025 -2.48506 D28 -2.56946 0.00000 -0.00024 -0.00002 -0.00027 -2.56972 D29 1.64781 0.00000 0.00067 -0.00217 -0.00149 1.64632 D30 0.63261 0.00000 -0.00019 -0.00002 -0.00021 0.63241 D31 0.22499 0.00000 0.00025 -0.00003 0.00022 0.22521 D32 -0.61186 0.00000 0.00009 -0.00010 -0.00001 -0.61187 D33 -2.85726 0.00000 0.00031 -0.00003 0.00028 -2.85698 D34 2.58908 0.00000 0.00015 -0.00010 0.00005 2.58913 D35 2.75628 0.00000 -0.00046 0.00024 -0.00022 2.75605 D36 -0.97615 0.00000 -0.00027 -0.00049 -0.00076 -0.97691 D37 -0.46691 0.00000 0.00008 0.00000 0.00008 -0.46684 D38 0.31081 0.00000 0.00014 0.00026 0.00040 0.31121 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.639902D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3626 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4087 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4045 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3617 -DE/DX = 0.0 ! ! R11 R(5,11) 1.087 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2565 -DE/DX = 0.0 ! ! R13 R(12,13) 2.8572 -DE/DX = 0.0 ! ! R14 R(12,14) 2.7045 -DE/DX = 0.0 ! ! R15 R(12,15) 2.9518 -DE/DX = 0.0 ! ! R16 R(13,14) 2.8053 -DE/DX = 0.0 ! ! R17 R(14,15) 2.7991 -DE/DX = 0.0 ! ! R18 R(15,16) 2.7333 -DE/DX = 0.0 ! ! R19 R(15,17) 2.8978 -DE/DX = 0.0 ! ! R20 R(16,17) 2.8029 -DE/DX = 0.0 ! ! R21 R(17,18) 2.6604 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1371 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.2849 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.5778 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9145 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7231 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3624 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8777 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5174 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.6049 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0892 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.7912 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.1195 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9663 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.6437 -DE/DX = 0.0 ! ! A15 A(6,5,11) 117.39 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.015 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.5848 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.386 -DE/DX = 0.0 ! ! A19 A(6,12,13) 121.4669 -DE/DX = 0.0 ! ! A20 A(6,12,14) 175.9784 -DE/DX = 0.0 ! ! A21 A(6,12,15) 118.8078 -DE/DX = 0.0 ! ! A22 A(13,12,15) 119.6351 -DE/DX = 0.0 ! ! A23 A(13,14,15) 127.2806 -DE/DX = 0.0 ! ! A24 A(12,15,16) 145.9622 -DE/DX = 0.0 ! ! A25 A(12,15,17) 99.441 -DE/DX = 0.0 ! ! A26 A(14,15,16) 155.1299 -DE/DX = 0.0 ! ! A27 A(14,15,17) 142.4038 -DE/DX = 0.0 ! ! A28 A(15,17,18) 139.2872 -DE/DX = 0.0 ! ! A29 A(16,17,18) 163.3698 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1006 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.948 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.7443 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2071 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1633 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 178.4708 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6884 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -1.6775 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0429 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -179.969 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9076 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0804 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1185 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9877 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.8934 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 0.0243 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0578 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9078 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9305 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0352 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0827 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -178.5542 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.9506 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 1.4125 -DE/DX = 0.0 ! ! D25 D(1,6,12,13) 34.1657 -DE/DX = 0.0 ! ! D26 D(1,6,12,14) -84.2026 -DE/DX = 0.0 ! ! D27 D(1,6,12,15) -142.3693 -DE/DX = 0.0 ! ! D28 D(5,6,12,13) -147.219 -DE/DX = 0.0 ! ! D29 D(5,6,12,14) 94.4128 -DE/DX = 0.0 ! ! D30 D(5,6,12,15) 36.246 -DE/DX = 0.0 ! ! D31 D(6,12,15,16) 12.8909 -DE/DX = 0.0 ! ! D32 D(6,12,15,17) -35.0568 -DE/DX = 0.0 ! ! D33 D(13,12,15,16) -163.7089 -DE/DX = 0.0 ! ! D34 D(13,12,15,17) 148.3433 -DE/DX = 0.0 ! ! D35 D(13,14,15,16) 157.9231 -DE/DX = 0.0 ! ! D36 D(13,14,15,17) -55.9292 -DE/DX = 0.0 ! ! D37 D(12,15,17,18) -26.7523 -DE/DX = 0.0 ! ! D38 D(14,15,17,18) 17.8079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 16 0.516 Angstoms. Leave Link 103 at Wed Jul 16 03:02:28 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990651 0.186179 -0.296255 2 6 0 0.807647 0.312451 1.088987 3 6 0 1.883927 0.759646 1.880240 4 6 0 3.105721 1.065431 1.254640 5 6 0 3.216948 0.913746 -0.137168 6 7 0 2.176046 0.480118 -0.900572 7 1 0 1.771123 0.866435 2.955638 8 1 0 0.186645 -0.150852 -0.942497 9 1 0 -0.153445 0.066654 1.529474 10 1 0 3.965510 1.413418 1.818444 11 1 0 4.149838 1.141376 -0.646486 12 47 0 2.428238 0.209197 -3.126500 13 47 0 0.267511 0.667241 -4.939031 14 47 0 2.769976 -0.298111 -5.760916 15 47 0 5.009843 -0.786229 -4.154759 16 47 0 7.404631 -1.943207 -3.524295 17 47 0 6.797548 0.483834 -2.260464 18 47 0 6.880369 2.633195 -0.694879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.421557 1.408702 0.000000 4 C 2.766204 2.423956 1.406293 0.000000 5 C 2.347565 2.769430 2.422937 1.404460 0.000000 6 N 1.362630 2.420532 2.810051 2.419055 1.361726 7 H 3.412725 2.172457 1.086559 2.171208 3.414396 8 H 1.085193 2.174217 3.417252 3.850683 3.311293 9 H 2.157899 1.085423 2.180404 3.419832 3.854194 10 H 3.850696 3.422913 2.182711 1.085453 2.152774 11 H 3.318965 3.856063 3.415320 2.170306 1.086970 12 Ag 3.174503 4.517445 5.066232 4.515142 3.170893 13 Ag 4.723316 6.062560 7.008836 6.824628 5.640730 14 Ag 5.767413 7.151552 7.764740 7.154719 5.770176 15 Ag 5.655752 6.808995 6.970100 6.026269 4.716505 16 Ag 7.489571 8.360057 8.184900 7.097235 6.096843 17 Ag 6.137326 6.864919 6.431577 5.130673 4.184962 18 Ag 6.390272 6.741364 5.925020 4.528408 4.085119 6 7 8 9 10 6 N 0.000000 7 H 3.896609 0.000000 8 H 2.087486 4.329076 0.000000 9 H 3.391549 2.525382 2.504717 0.000000 10 H 3.386190 2.531351 4.934527 4.343164 0.000000 11 H 2.097064 4.325410 4.179040 4.940453 2.486737 12 Ag 2.256491 6.152736 3.150277 5.325739 5.316561 13 Ag 4.470645 8.039050 4.080209 6.509951 7.739215 14 Ag 4.957957 8.850547 5.469228 7.863157 7.861637 15 Ag 4.497085 7.986135 5.829715 7.726413 6.450444 16 Ag 6.332024 9.034381 7.872582 9.311532 7.186052 17 Ag 4.817427 7.253900 6.770813 7.928050 5.051936 18 Ag 5.177713 6.523198 7.253839 7.810853 4.037456 11 12 13 14 15 11 H 0.000000 12 Ag 3.159641 0.000000 13 Ag 5.807168 2.857239 0.000000 14 Ag 5.489402 2.704495 2.805304 0.000000 15 Ag 4.094295 2.951758 5.021690 2.799108 0.000000 16 Ag 5.328238 5.436504 7.730097 5.402670 2.733330 17 Ag 3.169804 4.462770 7.060435 5.393138 2.897810 18 Ag 3.111859 5.622279 8.099858 7.152106 5.211727 16 17 18 16 Ag 0.000000 17 Ag 2.802917 0.000000 18 Ag 5.405913 2.660389 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1334782 0.0767787 0.0563597 Leave Link 202 at Wed Jul 16 03:02:39 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39879 -10.27429 -10.26622 -10.25354 -10.24535 Alpha occ. eigenvalues -- -10.24080 -3.61617 -3.61441 -3.59961 -3.59922 Alpha occ. eigenvalues -- -3.59271 -3.58232 -3.56217 -2.25734 -2.25537 Alpha occ. eigenvalues -- -2.25366 -2.25326 -2.25305 -2.25015 -2.23984 Alpha occ. eigenvalues -- -2.23932 -2.23814 -2.23733 -2.23632 -2.23531 Alpha occ. eigenvalues -- -2.23298 -2.23094 -2.22920 -2.22271 -2.22039 Alpha occ. eigenvalues -- -2.21868 -2.20283 -2.19947 -2.19889 -0.99416 Alpha occ. eigenvalues -- -0.84512 -0.80604 -0.67354 -0.66853 -0.56992 Alpha occ. eigenvalues -- -0.52340 -0.50722 -0.47242 -0.45646 -0.44136 Alpha occ. eigenvalues -- -0.40546 -0.38611 -0.37922 -0.36696 -0.36012 Alpha occ. eigenvalues -- -0.35929 -0.35482 -0.35072 -0.34484 -0.34384 Alpha occ. eigenvalues -- -0.34334 -0.33864 -0.33731 -0.33486 -0.33232 Alpha occ. eigenvalues -- -0.32772 -0.32590 -0.32436 -0.32290 -0.32215 Alpha occ. eigenvalues -- -0.32045 -0.31979 -0.31797 -0.31638 -0.31408 Alpha occ. eigenvalues -- -0.31128 -0.30955 -0.30786 -0.30606 -0.30427 Alpha occ. eigenvalues -- -0.30356 -0.30276 -0.29881 -0.28665 -0.28631 Alpha occ. eigenvalues -- -0.28548 -0.28088 -0.27886 -0.27523 -0.25306 Alpha occ. eigenvalues -- -0.22220 -0.17010 -0.15793 Alpha virt. eigenvalues -- -0.08855 -0.07658 -0.06735 -0.05873 -0.05423 Alpha virt. eigenvalues -- -0.04430 -0.02825 -0.01300 -0.00666 -0.00490 Alpha virt. eigenvalues -- 0.00142 0.00829 0.01807 0.02196 0.02942 Alpha virt. eigenvalues -- 0.03426 0.03750 0.04508 0.04817 0.05262 Alpha virt. eigenvalues -- 0.05728 0.06000 0.06158 0.06351 0.07831 Alpha virt. eigenvalues -- 0.08286 0.08741 0.08902 0.09287 0.09767 Alpha virt. eigenvalues -- 0.10081 0.10650 0.11520 0.12100 0.12397 Alpha virt. eigenvalues -- 0.12617 0.13027 0.13269 0.13934 0.14853 Alpha virt. eigenvalues -- 0.15399 0.16109 0.16731 0.17428 0.18982 Alpha virt. eigenvalues -- 0.19325 0.20577 0.21335 0.22747 0.23209 Alpha virt. eigenvalues -- 0.23615 0.24075 0.25436 0.28271 0.29193 Alpha virt. eigenvalues -- 0.30180 0.30997 0.32568 0.33865 0.35202 Alpha virt. eigenvalues -- 0.35548 0.36811 0.37757 0.38608 0.40413 Alpha virt. eigenvalues -- 0.41277 0.42845 0.43839 0.44785 0.47634 Alpha virt. eigenvalues -- 0.49756 0.51955 0.52294 0.53224 0.54087 Alpha virt. eigenvalues -- 0.55016 0.56074 0.57011 0.58418 0.59139 Alpha virt. eigenvalues -- 0.59700 0.61130 0.61971 0.62547 0.62837 Alpha virt. eigenvalues -- 0.63415 0.64457 0.65094 0.66520 0.68357 Alpha virt. eigenvalues -- 0.69122 0.69679 0.70790 0.71343 0.71746 Alpha virt. eigenvalues -- 0.74492 0.75304 0.76838 0.78414 0.79867 Alpha virt. eigenvalues -- 0.80732 0.82488 0.84030 0.84337 0.86288 Alpha virt. eigenvalues -- 0.86491 0.89209 0.90821 0.94370 0.95900 Alpha virt. eigenvalues -- 1.02342 1.03378 1.05247 1.08164 1.08960 Alpha virt. eigenvalues -- 1.10457 1.11222 1.14976 1.18573 1.23254 Alpha virt. eigenvalues -- 1.27692 1.39380 1.44519 1.53199 1.68567 Alpha virt. eigenvalues -- 1.79255 1.81020 1.98274 2.22103 2.95226 Beta occ. eigenvalues -- -14.39886 -10.27424 -10.26615 -10.25351 -10.24536 Beta occ. eigenvalues -- -10.24081 -3.61579 -3.61401 -3.59914 -3.59883 Beta occ. eigenvalues -- -3.59230 -3.58217 -3.56212 -2.25686 -2.25478 Beta occ. eigenvalues -- -2.25320 -2.25293 -2.25270 -2.25007 -2.23971 Beta occ. eigenvalues -- -2.23900 -2.23749 -2.23730 -2.23584 -2.23538 Beta occ. eigenvalues -- -2.23275 -2.23068 -2.22898 -2.22248 -2.22020 Beta occ. eigenvalues -- -2.21865 -2.20278 -2.19945 -2.19886 -0.99419 Beta occ. eigenvalues -- -0.84511 -0.80598 -0.67351 -0.66848 -0.56987 Beta occ. eigenvalues -- -0.52338 -0.50718 -0.47235 -0.45648 -0.44133 Beta occ. eigenvalues -- -0.40544 -0.38588 -0.37713 -0.36521 -0.35959 Beta occ. eigenvalues -- -0.35756 -0.35362 -0.34954 -0.34395 -0.34308 Beta occ. eigenvalues -- -0.34229 -0.33803 -0.33679 -0.33424 -0.33164 Beta occ. eigenvalues -- -0.32685 -0.32490 -0.32256 -0.32174 -0.32104 Beta occ. eigenvalues -- -0.31911 -0.31805 -0.31639 -0.31578 -0.31264 Beta occ. eigenvalues -- -0.31048 -0.30913 -0.30685 -0.30527 -0.30394 Beta occ. eigenvalues -- -0.30342 -0.30252 -0.29798 -0.28635 -0.28616 Beta occ. eigenvalues -- -0.28474 -0.28074 -0.27858 -0.27482 -0.24682 Beta occ. eigenvalues -- -0.21531 -0.16498 Beta virt. eigenvalues -- -0.12079 -0.08512 -0.07623 -0.06354 -0.05422 Beta virt. eigenvalues -- -0.05137 -0.04157 -0.02508 -0.00856 -0.00357 Beta virt. eigenvalues -- -0.00173 0.00421 0.00941 0.02129 0.02304 Beta virt. eigenvalues -- 0.03008 0.03626 0.03809 0.04592 0.04864 Beta virt. eigenvalues -- 0.05311 0.05896 0.06104 0.06199 0.06440 Beta virt. eigenvalues -- 0.07967 0.08426 0.08807 0.09002 0.09451 Beta virt. eigenvalues -- 0.09806 0.10162 0.10759 0.11679 0.12225 Beta virt. eigenvalues -- 0.12499 0.12758 0.13216 0.13400 0.14119 Beta virt. eigenvalues -- 0.14998 0.15574 0.16143 0.16824 0.17839 Beta virt. eigenvalues -- 0.19039 0.19432 0.20686 0.21596 0.22927 Beta virt. eigenvalues -- 0.23328 0.23733 0.24175 0.25512 0.28347 Beta virt. eigenvalues -- 0.29307 0.30203 0.31183 0.32662 0.33902 Beta virt. eigenvalues -- 0.35229 0.35573 0.36818 0.37780 0.38645 Beta virt. eigenvalues -- 0.40413 0.41291 0.42890 0.43847 0.44884 Beta virt. eigenvalues -- 0.47668 0.50088 0.52236 0.52581 0.53458 Beta virt. eigenvalues -- 0.54175 0.55290 0.56413 0.57242 0.58623 Beta virt. eigenvalues -- 0.59346 0.59931 0.61260 0.62044 0.62699 Beta virt. eigenvalues -- 0.63154 0.63602 0.64668 0.65282 0.66726 Beta virt. eigenvalues -- 0.68445 0.69363 0.69841 0.70956 0.71550 Beta virt. eigenvalues -- 0.71941 0.74922 0.75530 0.77026 0.78565 Beta virt. eigenvalues -- 0.79997 0.80961 0.82614 0.84194 0.84480 Beta virt. eigenvalues -- 0.86604 0.86691 0.89351 0.90971 0.94527 Beta virt. eigenvalues -- 0.96108 1.02550 1.03418 1.05482 1.08185 Beta virt. eigenvalues -- 1.08972 1.10572 1.11257 1.14974 1.18565 Beta virt. eigenvalues -- 1.23335 1.27701 1.39381 1.44654 1.53361 Beta virt. eigenvalues -- 1.68588 1.79397 1.81095 1.98370 2.22196 Beta virt. eigenvalues -- 2.95265 Alpha Molecular Orbital Coefficients 83 84 85 86 87 O O O O O EIGENVALUES -- -0.27886 -0.27523 -0.25306 -0.22220 -0.17010 1 1 C 1S -0.00449 -0.00159 -0.00429 -0.00065 0.00545 2 2S 0.01138 0.00409 0.01032 0.00154 -0.01452 3 3S 0.01450 0.00600 -0.00299 0.01761 -0.04432 4 4PX 0.01354 0.00834 0.03040 -0.01937 -0.00233 5 4PY 0.00383 -0.00431 0.00731 -0.00016 -0.01136 6 4PZ -0.02940 -0.00890 -0.02798 -0.00279 0.01786 7 5PX -0.00407 -0.00167 -0.00686 -0.01213 -0.00792 8 5PY -0.00069 -0.00379 -0.00288 0.00071 -0.00416 9 5PZ -0.00263 -0.00048 -0.00806 0.00589 0.02490 10 2 C 1S 0.00368 0.00118 0.00541 0.00020 -0.00004 11 2S -0.00875 -0.00284 -0.01377 -0.00016 -0.00074 12 3S -0.01691 -0.00580 -0.01866 -0.00647 -0.00039 13 4PX -0.00420 0.00167 -0.00533 0.00233 -0.00208 14 4PY 0.00398 -0.00686 -0.00110 -0.00599 -0.00268 15 4PZ 0.03159 0.01225 0.04155 -0.00266 -0.00754 16 5PX 0.00067 0.00312 0.00660 0.00099 0.01023 17 5PY 0.00186 -0.00203 0.00286 -0.00217 0.00192 18 5PZ 0.01035 0.00637 0.01856 0.00399 0.00663 19 3 C 1S -0.00035 0.00027 0.00138 0.00014 0.00086 20 2S 0.00110 -0.00048 -0.00322 -0.00048 -0.00369 21 3S -0.00755 -0.00456 -0.02164 0.00415 0.00987 22 4PX 0.00179 -0.00088 0.00044 -0.00472 -0.00459 23 4PY -0.00306 -0.00172 -0.00466 -0.00954 0.01156 24 4PZ -0.00830 -0.00182 -0.00283 0.00281 0.00146 25 5PX -0.00075 0.00030 0.00141 0.00347 0.01550 26 5PY -0.00121 -0.00054 -0.00326 -0.00330 0.01453 27 5PZ -0.00434 -0.00367 -0.01055 0.00469 0.00460 28 4 C 1S 0.00345 0.00056 0.00511 -0.00241 0.00227 29 2S -0.00817 -0.00166 -0.01291 0.00644 -0.00496 30 3S -0.01825 0.00075 -0.01753 0.00206 -0.03051 31 4PX -0.00173 -0.00016 -0.00196 -0.00072 -0.01051 32 4PY 0.00058 0.00927 0.00683 0.00060 -0.00533 33 4PZ 0.03126 0.00965 0.03916 -0.02078 -0.01183 34 5PX -0.00926 0.00235 -0.00888 0.00158 0.01738 35 5PY -0.00414 0.00410 0.00150 0.00358 0.00024 36 5PZ 0.01156 0.00606 0.01669 -0.01563 -0.03066 37 5 C 1S -0.00374 -0.00138 -0.00275 0.00770 0.00920 38 2S 0.00955 0.00281 0.00546 -0.01922 -0.02301 39 3S 0.00197 0.00600 -0.00520 -0.04581 -0.06264 40 4PX -0.00659 -0.00528 -0.03586 -0.02616 -0.04744 41 4PY -0.00579 0.00599 -0.00886 0.00668 -0.02689 42 4PZ -0.02829 -0.00997 -0.02862 0.02651 0.02639 43 5PX 0.00894 -0.00569 0.00676 -0.01700 -0.03083 44 5PY 0.00628 0.00080 0.00084 -0.00648 -0.01537 45 5PZ 0.00694 -0.00407 -0.00771 0.01538 0.00987 46 6 N 1S 0.01216 0.00492 0.02402 -0.00701 -0.00184 47 2S -0.02736 -0.01024 -0.05257 0.01510 0.00309 48 3S -0.03937 -0.02226 -0.09314 0.03238 0.01613 49 4PX -0.01066 -0.00611 -0.01535 0.00322 0.01497 50 4PY 0.01054 0.00743 0.02133 0.00798 -0.00020 51 4PZ 0.08924 0.03203 0.15274 -0.03575 0.00544 52 5PX 0.00055 -0.00276 -0.01259 0.00599 -0.01277 53 5PY 0.00755 0.00436 0.01486 0.00656 -0.00664 54 5PZ 0.05382 0.01784 0.11049 -0.02683 0.00383 55 7 H 1S -0.00791 -0.00255 -0.00706 0.00297 0.00416 56 2S -0.00773 -0.00092 -0.00099 0.00199 0.00623 57 8 H 1S 0.01400 0.00449 0.01640 0.00231 -0.00028 58 2S 0.01390 0.00366 0.02533 -0.00923 0.01983 59 9 H 1S 0.00750 0.00248 0.01158 -0.00333 -0.00009 60 2S 0.01068 0.00389 0.01936 -0.00555 0.00521 61 10 H 1S 0.00706 0.00388 0.01233 -0.00152 -0.00017 62 2S 0.01332 0.00085 0.01907 0.00216 0.01695 63 11 H 1S 0.01352 0.00452 0.01326 -0.01285 -0.00640 64 2S 0.01720 0.00695 0.02027 0.01345 0.03579 65 12 Ag 1S -0.00003 -0.00020 0.00065 -0.00103 0.00027 66 2S -0.03941 0.00618 0.19647 -0.10524 -0.00815 67 3S -0.00261 -0.01142 -0.01474 0.03630 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-0.00879 0.00783 208 6PZ 0.00009 -0.00272 -0.00649 -0.00877 0.00297 209 7D 0 0.01102 0.02068 -0.00021 0.01098 0.01750 210 7D+1 -0.00900 0.00071 0.00576 -0.00086 0.00174 211 7D-1 -0.02498 0.01092 -0.00069 -0.01918 0.01588 212 7D+2 -0.02960 0.01771 0.00189 0.01572 -0.00564 213 7D-2 -0.01704 -0.00161 0.02114 -0.00256 0.00139 214 8D 0 0.00320 0.00322 0.00029 0.00089 0.00233 215 8D+1 -0.00253 0.00011 0.00234 0.00001 0.00055 216 8D-1 -0.00721 0.00097 -0.00018 -0.00474 0.00476 217 8D+2 -0.00845 0.00191 0.00072 0.00419 -0.00167 218 8D-2 -0.00491 0.00009 0.00303 0.00009 0.00039 191 192 193 194 195 191 7D-2 0.74958 192 8D 0 -0.00063 0.05859 193 8D+1 -0.00269 -0.00023 0.05786 194 8D-1 0.00063 0.00026 -0.00049 0.05731 195 8D+2 -0.00190 -0.00074 -0.00092 0.00018 0.05851 196 8D-2 0.20850 -0.00026 -0.00095 0.00024 -0.00093 197 18 Ag 1S 0.00001 -0.00012 -0.00029 0.00199 -0.00131 198 2S 0.00083 -0.00053 -0.00016 0.00992 -0.00657 199 3S 0.01501 0.00086 0.00045 0.01584 -0.00479 200 4PX -0.00983 0.00014 -0.00137 0.00023 -0.00010 201 4PY 0.00095 0.00137 0.00016 0.00373 -0.00144 202 4PZ 0.00097 -0.00172 0.00020 0.00171 -0.00250 203 5PX 0.02217 -0.00012 0.00368 -0.00116 0.00017 204 5PY -0.00347 -0.00415 -0.00021 -0.00929 0.00228 205 5PZ -0.00368 0.00501 -0.00044 -0.00378 0.00581 206 6PX -0.00319 0.00014 -0.00196 -0.00110 -0.00132 207 6PY -0.00156 0.00010 0.00024 -0.00227 0.00215 208 6PZ -0.00067 -0.00087 -0.00180 -0.00232 0.00076 209 7D 0 -0.00174 0.00219 0.00044 0.00121 0.00113 210 7D+1 0.02070 0.00020 0.00231 -0.00007 0.00077 211 7D-1 -0.00219 0.00055 -0.00034 -0.00217 0.00259 212 7D+2 0.00236 0.00135 0.00092 0.00188 -0.00020 213 7D-2 0.01940 -0.00023 0.00157 0.00064 -0.00011 214 8D 0 0.00013 -0.00013 0.00023 -0.00028 -0.00043 215 8D+1 0.00239 0.00004 0.00086 0.00004 0.00024 216 8D-1 -0.00028 -0.00044 -0.00009 -0.00046 0.00084 217 8D+2 0.00038 -0.00050 0.00031 0.00048 -0.00008 218 8D-2 0.00341 0.00009 -0.00040 0.00042 -0.00002 196 197 198 199 200 196 8D-2 0.05808 197 18 Ag 1S 0.00006 0.98804 198 2S 0.00013 -0.00722 0.25599 199 3S 0.00426 0.01286 0.12599 0.08921 200 4PX -0.00204 0.00021 0.00329 0.00001 0.99793 201 4PY 0.00018 0.00148 0.01830 0.00972 0.00017 202 4PZ 0.00031 0.00104 0.01228 0.00610 0.00013 203 5PX 0.00610 0.00007 -0.01130 -0.00612 0.00588 204 5PY -0.00098 0.00493 -0.01358 -0.01273 -0.00007 205 5PZ -0.00106 0.00357 -0.00521 -0.00673 -0.00001 206 6PX -0.00102 0.00022 -0.00369 -0.00149 -0.00148 207 6PY -0.00046 -0.00306 0.00100 -0.00475 0.00022 208 6PZ -0.00023 -0.00193 0.00302 -0.00337 0.00026 209 7D 0 -0.00009 -0.00063 -0.00140 -0.03824 -0.00019 210 7D+1 0.00148 -0.00080 -0.00323 0.00928 -0.00051 211 7D-1 -0.00072 -0.00050 -0.02631 -0.06918 -0.00024 212 7D+2 0.00074 0.00128 0.01858 0.08647 0.00054 213 7D-2 0.00234 0.00070 -0.00330 -0.00738 -0.00055 214 8D 0 0.00016 -0.00024 -0.00089 -0.01132 0.00000 215 8D+1 -0.00056 -0.00033 -0.00122 0.00254 -0.00067 216 8D-1 -0.00010 -0.00250 -0.00540 -0.01830 -0.00004 217 8D+2 0.00013 0.00199 0.00488 0.02429 0.00002 218 8D-2 0.00008 0.00001 0.00061 -0.00127 -0.00094 201 202 203 204 205 201 4PY 0.99903 202 4PZ 0.00074 0.99840 203 5PX -0.00076 -0.00050 0.00177 204 5PY 0.00272 -0.00221 0.00071 0.00422 205 5PZ -0.00201 0.00452 0.00019 0.00184 0.00240 206 6PX -0.00031 -0.00012 0.00020 0.00035 0.00015 207 6PY -0.00155 -0.00015 0.00001 0.00195 0.00131 208 6PZ 0.00002 -0.00135 -0.00007 0.00132 0.00105 209 7D 0 0.00031 -0.00068 0.00280 -0.00068 0.01081 210 7D+1 0.00008 0.00051 0.00702 -0.00107 -0.00356 211 7D-1 0.00137 0.00127 0.00072 0.02144 0.01672 212 7D+2 -0.00100 -0.00108 -0.00413 -0.02038 -0.00955 213 7D-2 0.00032 -0.00005 0.00744 0.00149 0.00346 214 8D 0 0.00051 -0.00083 0.00088 -0.00004 0.00299 215 8D+1 0.00003 0.00001 0.00193 -0.00028 -0.00102 216 8D-1 0.00043 0.00000 0.00009 0.00600 0.00465 217 8D+2 0.00016 -0.00055 -0.00119 -0.00572 -0.00278 218 8D-2 0.00012 0.00009 0.00191 0.00029 0.00097 206 207 208 209 210 206 6PX 0.00152 207 6PY 0.00003 0.00223 208 6PZ 0.00001 0.00104 0.00170 209 7D 0 -0.00080 -0.00809 0.01482 0.74961 210 7D+1 0.01077 -0.00285 0.00311 0.00001 0.75086 211 7D-1 0.00495 0.02496 0.02245 -0.00146 -0.00095 212 7D+2 0.00507 -0.02418 -0.00753 -0.00130 0.00039 213 7D-2 0.02460 0.00258 0.00105 0.00082 -0.00245 214 8D 0 -0.00022 -0.00232 0.00427 0.21482 -0.00018 215 8D+1 0.00311 -0.00081 0.00087 -0.00032 0.21585 216 8D-1 0.00134 0.00709 0.00641 -0.00072 0.00035 217 8D+2 0.00147 -0.00689 -0.00212 -0.00037 -0.00052 218 8D-2 0.00707 0.00072 0.00031 -0.00005 -0.00100 211 212 213 214 215 211 7D-1 0.74390 212 7D+2 0.00564 0.74707 213 7D-2 0.00002 -0.00033 0.74901 214 8D 0 -0.00034 -0.00059 0.00001 0.06160 215 8D+1 -0.00020 0.00003 -0.00109 -0.00015 0.06207 216 8D-1 0.21120 0.00316 -0.00123 -0.00018 0.00012 217 8D+2 0.00298 0.21352 0.00033 -0.00016 -0.00017 218 8D-2 -0.00064 0.00004 0.21471 -0.00009 -0.00039 216 217 218 216 8D-1 0.06003 217 8D+2 0.00127 0.06106 218 8D-2 -0.00052 0.00013 0.06159 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03887 2 2S -0.07615 0.19513 3 3S -0.08683 0.14740 0.14160 4 4PX 0.00611 -0.01189 0.02549 0.27652 5 4PY 0.00172 -0.00369 0.00559 0.01208 0.25099 6 4PZ -0.00140 0.00077 -0.02494 0.01799 0.01224 7 5PX 0.01815 -0.03548 -0.01022 0.05675 -0.00744 8 5PY 0.00605 -0.01306 -0.00567 -0.00683 0.07725 9 5PZ 0.00166 -0.01365 -0.02138 -0.00131 -0.00682 10 2 C 1S 0.00961 -0.01926 -0.00174 0.00432 -0.00504 11 2S -0.01892 0.03457 0.01282 -0.00874 0.01006 12 3S -0.00674 0.01984 0.00990 0.00809 0.01378 13 4PX -0.00775 0.01635 0.02409 0.02326 -0.04160 14 4PY 0.00393 -0.00834 0.00083 -0.04127 0.14966 15 4PZ 0.04797 -0.10125 -0.05526 0.03230 -0.03977 16 5PX -0.00787 0.01635 0.00168 -0.01815 -0.02315 17 5PY -0.00519 0.00841 0.00407 -0.02202 0.05079 18 5PZ -0.02020 0.02430 0.02508 0.01730 -0.00120 19 3 C 1S -0.00180 0.00305 0.00987 0.00139 0.00167 20 2S 0.00321 -0.00711 -0.01710 -0.00291 -0.00413 21 3S 0.01018 -0.01561 -0.01970 -0.01959 -0.00821 22 4PX -0.00347 0.01092 -0.02933 0.00931 0.00384 23 4PY -0.00212 0.00589 -0.00430 0.00118 0.00649 24 4PZ -0.00770 0.01846 0.03806 -0.00203 0.00309 25 5PX -0.01816 0.02631 0.01867 0.01262 0.01106 26 5PY -0.00523 0.00761 0.00539 0.00664 -0.00110 27 5PZ 0.00405 -0.00569 -0.00358 0.00622 0.00160 28 4 C 1S -0.00203 0.00361 0.01364 0.00415 0.00169 29 2S 0.00376 -0.00862 -0.01997 -0.01059 -0.00412 30 3S 0.01565 -0.02958 -0.03656 -0.03740 -0.01566 31 4PX -0.00411 0.00887 0.04721 -0.00848 0.03298 32 4PY -0.00176 0.00438 0.01317 0.03244 -0.09190 33 4PZ -0.00316 0.01128 -0.01210 0.01682 0.01732 34 5PX -0.00105 0.00257 -0.00931 -0.03670 0.00752 35 5PY 0.00067 -0.00030 -0.00420 0.00226 -0.04540 36 5PZ 0.00744 -0.00849 -0.00962 -0.00673 0.00209 37 5 C 1S -0.00165 0.00359 0.01062 0.01016 0.00304 38 2S 0.00356 -0.01027 -0.01773 -0.02413 -0.00773 39 3S 0.01065 -0.01743 -0.03468 -0.06322 -0.01678 40 4PX -0.01052 0.02617 0.06386 0.04241 0.02639 41 4PY -0.00365 0.00866 0.02422 0.02983 -0.03649 42 4PZ -0.00220 0.00246 0.02952 0.01423 0.01112 43 5PX -0.00495 0.00381 0.01972 0.02592 0.01255 44 5PY -0.00154 0.00192 0.00851 0.02348 -0.02060 45 5PZ 0.00105 0.00352 0.01728 0.04431 0.01574 46 6 N 1S 0.00689 -0.01186 0.00222 -0.03335 -0.00854 47 2S -0.01203 0.02061 -0.00285 0.07445 0.01918 48 3S -0.00695 0.00723 -0.00906 0.04488 0.01288 49 4PX 0.04067 -0.08763 -0.12437 -0.16203 -0.08812 50 4PY 0.00955 -0.02056 -0.03352 -0.08607 0.13004 51 4PZ -0.02460 0.05385 0.03847 0.10977 0.00861 52 5PX 0.00042 -0.00033 0.01566 0.02639 -0.01310 53 5PY -0.00168 0.00376 0.00886 -0.00731 0.05587 54 5PZ -0.01339 0.02852 0.02548 0.02635 -0.00435 55 7 H 1S -0.00377 0.00892 0.01552 -0.00280 0.00186 56 2S -0.00762 0.01493 0.02014 -0.00498 0.00363 57 8 H 1S -0.03416 0.07290 0.04681 -0.11360 -0.04823 58 2S -0.00083 0.00579 -0.00351 -0.07171 -0.03202 59 9 H 1S 0.00663 -0.01614 -0.01932 0.01161 0.00131 60 2S 0.00859 -0.01556 -0.02307 0.00320 -0.00350 61 10 H 1S -0.00058 0.00222 0.00665 0.00010 0.00031 62 2S -0.00344 0.00593 0.01660 0.01984 0.00552 63 11 H 1S -0.00514 0.01244 0.01955 0.02383 0.00589 64 2S 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0.00147 0.00373 0.00268 -0.00735 85 8D+2 0.00041 -0.00078 -0.00347 0.00082 0.00101 86 8D-2 0.00008 -0.00001 -0.00067 0.00035 0.00108 87 13 Ag 1S 0.00011 -0.00018 0.00021 0.00002 -0.00002 88 2S 0.00067 -0.00139 -0.01028 0.00615 0.00252 89 3S 0.00091 -0.00072 -0.00185 0.01162 0.00069 90 4PX 0.00002 -0.00003 -0.00017 -0.00114 -0.00072 91 4PY -0.00005 0.00012 0.00001 0.00056 -0.00009 92 4PZ -0.00012 0.00022 0.00069 0.00080 -0.00024 93 5PX -0.00021 0.00071 0.00021 0.00325 0.00134 94 5PY 0.00015 -0.00040 -0.00006 -0.00145 -0.00026 95 5PZ 0.00035 -0.00038 -0.00051 -0.00130 0.00111 96 6PX 0.00065 -0.00145 -0.00141 -0.00144 -0.00138 97 6PY -0.00003 0.00005 0.00008 0.00049 -0.00006 98 6PZ -0.00074 0.00197 0.00332 0.00722 0.00173 99 7D 0 0.00052 0.00039 -0.00766 0.00443 0.00048 100 7D+1 -0.00028 0.00013 0.00070 0.00195 -0.00127 101 7D-1 -0.00025 0.00041 0.00737 -0.00067 -0.00124 102 7D+2 -0.00002 0.00055 -0.00384 -0.00084 -0.00178 103 7D-2 -0.00017 0.00021 0.00374 0.00208 -0.00045 104 8D 0 0.00011 0.00015 -0.00248 0.00073 0.00032 105 8D+1 -0.00012 0.00023 0.00057 0.00100 -0.00007 106 8D-1 -0.00004 0.00002 0.00194 -0.00028 -0.00034 107 8D+2 -0.00012 0.00036 -0.00070 0.00034 -0.00037 108 8D-2 0.00002 -0.00008 0.00081 0.00014 -0.00025 109 14 Ag 1S -0.00013 0.00008 -0.00016 0.00046 -0.00009 110 2S -0.00083 0.00200 -0.00675 0.01203 0.00260 111 3S 0.00048 0.00137 0.00307 -0.01039 0.00552 112 4PX 0.00000 -0.00013 0.00034 0.00055 0.00030 113 4PY -0.00007 0.00010 0.00133 0.00002 -0.00064 114 4PZ -0.00002 -0.00008 0.00041 -0.00083 -0.00006 115 5PX -0.00016 0.00063 0.00185 0.00060 0.00021 116 5PY 0.00017 -0.00045 -0.00197 -0.00145 0.00092 117 5PZ -0.00008 0.00075 0.00072 -0.00136 0.00039 118 6PX -0.00049 -0.00123 -0.00317 -0.01205 0.00011 119 6PY 0.00023 0.00032 0.00101 0.00207 -0.00127 120 6PZ 0.00115 -0.00138 -0.00089 -0.00343 -0.00115 121 7D 0 -0.00040 0.00047 0.00272 0.00108 0.00220 122 7D+1 -0.00044 0.00124 0.00955 0.00011 0.00104 123 7D-1 -0.00026 0.00094 0.00247 0.00180 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0.00018 207 6PY -0.00151 -0.00015 0.00005 0.00187 0.00127 208 6PZ 0.00003 -0.00134 -0.00004 0.00128 0.00105 209 7D 0 0.00028 -0.00071 0.00250 -0.00053 0.01097 210 7D+1 0.00005 0.00044 0.00697 -0.00091 -0.00309 211 7D-1 0.00129 0.00128 0.00045 0.02174 0.01666 212 7D+2 -0.00100 -0.00107 -0.00368 -0.02029 -0.00952 213 7D-2 0.00021 -0.00005 0.00709 0.00207 0.00359 214 8D 0 0.00050 -0.00083 0.00079 0.00001 0.00304 215 8D+1 0.00001 0.00000 0.00192 -0.00023 -0.00088 216 8D-1 0.00042 0.00000 0.00006 0.00606 0.00463 217 8D+2 0.00015 -0.00055 -0.00107 -0.00567 -0.00276 218 8D-2 0.00010 0.00008 0.00183 0.00046 0.00101 206 207 208 209 210 206 6PX 0.00151 207 6PY 0.00004 0.00218 208 6PZ 0.00003 0.00103 0.00171 209 7D 0 -0.00076 -0.00812 0.01477 0.74990 210 7D+1 0.01073 -0.00288 0.00302 -0.00004 0.75112 211 7D-1 0.00493 0.02482 0.02240 -0.00149 -0.00100 212 7D+2 0.00497 -0.02412 -0.00749 -0.00134 0.00034 213 7D-2 0.02459 0.00244 0.00103 0.00075 -0.00257 214 8D 0 -0.00020 -0.00233 0.00425 0.21462 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Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99813 0.99907 0.99907 0.00000 2 2S 0.76046 0.38035 0.38011 0.00024 3 3S 0.48021 0.24023 0.23998 0.00025 4 4PX 0.87909 0.43980 0.43929 0.00051 5 4PY 0.75830 0.37953 0.37877 0.00076 6 4PZ 0.94411 0.47228 0.47183 0.00045 7 5PX 0.10513 0.05247 0.05265 -0.00018 8 5PY 0.19972 0.09990 0.09982 0.00008 9 5PZ 0.04553 0.02234 0.02319 -0.00086 10 2 C 1S 1.99818 0.99909 0.99909 0.00000 11 2S 0.74799 0.37400 0.37400 0.00000 12 3S 0.51100 0.25545 0.25555 -0.00010 13 4PX 0.93590 0.46793 0.46798 -0.00005 14 4PY 0.76922 0.38444 0.38478 -0.00034 15 4PZ 0.91878 0.45937 0.45941 -0.00004 16 5PX 0.11720 0.05862 0.05858 0.00004 17 5PY 0.22136 0.11062 0.11075 -0.00013 18 5PZ -0.03804 -0.01908 -0.01896 -0.00013 19 3 C 1S 1.99818 0.99909 0.99909 0.00000 20 2S 0.75562 0.37784 0.37778 0.00005 21 3S 0.50572 0.25293 0.25279 0.00015 22 4PX 0.90761 0.45385 0.45376 0.00009 23 4PY 0.72911 0.36512 0.36398 0.00114 24 4PZ 0.95890 0.47949 0.47942 0.00007 25 5PX -0.03128 -0.01563 -0.01565 0.00003 26 5PY 0.19964 0.10001 0.09963 0.00039 27 5PZ 0.14644 0.07323 0.07321 0.00002 28 4 C 1S 1.99820 0.99910 0.99910 0.00000 29 2S 0.74946 0.37471 0.37475 -0.00004 30 3S 0.51922 0.25957 0.25965 -0.00009 31 4PX 0.93186 0.46589 0.46598 -0.00009 32 4PY 0.76390 0.38172 0.38218 -0.00045 33 4PZ 0.92649 0.46324 0.46325 0.00000 34 5PX 0.06291 0.03143 0.03148 -0.00005 35 5PY 0.22585 0.11283 0.11302 -0.00019 36 5PZ -0.00157 -0.00081 -0.00076 -0.00005 37 5 C 1S 1.99816 0.99908 0.99908 0.00000 38 2S 0.76388 0.38218 0.38169 0.00049 39 3S 0.49584 0.24790 0.24794 -0.00004 40 4PX 0.91446 0.45778 0.45668 0.00110 41 4PY 0.73292 0.36686 0.36606 0.00080 42 4PZ 0.92804 0.46418 0.46386 0.00033 43 5PX 0.10522 0.05232 0.05290 -0.00058 44 5PY 0.17851 0.08934 0.08917 0.00017 45 5PZ 0.03020 0.01444 0.01576 -0.00132 46 6 N 1S 1.99873 0.99937 0.99937 0.00000 47 2S 0.85543 0.42753 0.42790 -0.00037 48 3S 0.75459 0.37722 0.37737 -0.00015 49 4PX 0.95931 0.47955 0.47976 -0.00021 50 4PY 0.89271 0.44603 0.44668 -0.00065 51 4PZ 1.12759 0.56319 0.56440 -0.00121 52 5PX -0.03209 -0.01565 -0.01644 0.00079 53 5PY 0.31306 0.15641 0.15665 -0.00025 54 5PZ 0.35220 0.17622 0.17598 0.00024 55 7 H 1S 0.52028 0.26012 0.26016 -0.00004 56 2S 0.23302 0.11647 0.11655 -0.00008 57 8 H 1S 0.52243 0.26123 0.26120 0.00003 58 2S 0.23054 0.11533 0.11521 0.00012 59 9 H 1S 0.51896 0.25948 0.25948 0.00000 60 2S 0.24119 0.12060 0.12059 0.00002 61 10 H 1S 0.51670 0.25835 0.25834 0.00001 62 2S 0.23295 0.11650 0.11645 0.00005 63 11 H 1S 0.51354 0.25672 0.25682 -0.00009 64 2S 0.20959 0.10501 0.10458 0.00043 65 12 Ag 1S 1.98535 0.99266 0.99268 -0.00002 66 2S 0.57233 0.28583 0.28650 -0.00067 67 3S 0.02388 0.00083 0.02305 -0.02222 68 4PX 1.99825 0.99920 0.99904 0.00016 69 4PY 1.99801 0.99901 0.99899 0.00002 70 4PZ 1.99950 0.99975 0.99975 -0.00001 71 5PX 0.14066 0.10011 0.04056 0.05955 72 5PY 0.03759 0.02148 0.01611 0.00537 73 5PZ 0.15419 0.07570 0.07848 -0.00278 74 6PX 0.02833 0.01094 0.01739 -0.00645 75 6PY 0.00800 0.00378 0.00422 -0.00044 76 6PZ -0.03856 -0.02095 -0.01761 -0.00334 77 7D 0 1.64844 0.82343 0.82501 -0.00158 78 7D+1 1.67951 0.84353 0.83598 0.00756 79 7D-1 1.68673 0.84378 0.84295 0.00083 80 7D+2 1.68983 0.84448 0.84535 -0.00088 81 7D-2 1.69206 0.84554 0.84653 -0.00099 82 8D 0 0.28933 0.14482 0.14451 0.00031 83 8D+1 0.29542 0.14674 0.14868 -0.00194 84 8D-1 0.29410 0.14691 0.14719 -0.00027 85 8D+2 0.29512 0.14785 0.14727 0.00058 86 8D-2 0.29681 0.14872 0.14809 0.00063 87 13 Ag 1S 1.98864 0.99431 0.99433 -0.00002 88 2S 0.76246 0.51773 0.24473 0.27300 89 3S 0.35602 0.28354 0.07248 0.21106 90 4PX 1.99777 0.99879 0.99898 -0.00019 91 4PY 1.99777 0.99881 0.99896 -0.00015 92 4PZ 1.99765 0.99876 0.99889 -0.00013 93 5PX 0.06930 0.04073 0.02857 0.01217 94 5PY 0.01790 0.00965 0.00825 0.00140 95 5PZ 0.01776 0.00963 0.00813 0.00151 96 6PX 0.00015 0.00287 -0.00272 0.00560 97 6PY -0.00079 -0.00026 -0.00052 0.00026 98 6PZ -0.00184 -0.00112 -0.00072 -0.00040 99 7D 0 1.68656 0.84162 0.84494 -0.00332 100 7D+1 1.66853 0.83241 0.83611 -0.00370 101 7D-1 1.68858 0.84232 0.84626 -0.00395 102 7D+2 1.68323 0.83977 0.84347 -0.00370 103 7D-2 1.68362 0.83985 0.84376 -0.00391 104 8D 0 0.30507 0.15449 0.15058 0.00391 105 8D+1 0.30156 0.15288 0.14867 0.00421 106 8D-1 0.30506 0.15452 0.15053 0.00399 107 8D+2 0.30179 0.15285 0.14895 0.00390 108 8D-2 0.30344 0.15373 0.14970 0.00403 109 14 Ag 1S 1.98661 0.99330 0.99331 -0.00001 110 2S 0.72243 0.37578 0.34665 0.02913 111 3S 0.09605 0.04302 0.05303 -0.01001 112 4PX 1.99805 0.99911 0.99894 0.00018 113 4PY 1.99792 0.99895 0.99896 -0.00001 114 4PZ 1.99761 0.99881 0.99880 0.00001 115 5PX 0.15333 0.11056 0.04277 0.06779 116 5PY 0.03451 0.02020 0.01431 0.00589 117 5PZ 0.03930 0.02059 0.01871 0.00187 118 6PX -0.01030 -0.01312 0.00283 -0.01595 119 6PY -0.00243 -0.00281 0.00038 -0.00319 120 6PZ -0.00574 -0.00331 -0.00243 -0.00088 121 7D 0 1.66700 0.83367 0.83333 0.00034 122 7D+1 1.67525 0.83908 0.83617 0.00292 123 7D-1 1.68776 0.84360 0.84416 -0.00056 124 7D+2 1.68460 0.84163 0.84297 -0.00133 125 7D-2 1.68794 0.84355 0.84439 -0.00083 126 8D 0 0.29955 0.15000 0.14955 0.00045 127 8D+1 0.29806 0.14895 0.14911 -0.00016 128 8D-1 0.30053 0.15054 0.15000 0.00054 129 8D+2 0.29785 0.14948 0.14837 0.00111 130 8D-2 0.29895 0.15001 0.14894 0.00107 131 15 Ag 1S 1.98627 0.99313 0.99314 -0.00002 132 2S 0.75192 0.39196 0.35996 0.03201 133 3S 0.05245 0.01672 0.03573 -0.01902 134 4PX 1.99835 0.99926 0.99909 0.00016 135 4PY 1.99795 0.99897 0.99898 -0.00001 136 4PZ 1.99799 0.99900 0.99899 0.00001 137 5PX 0.18961 0.12292 0.06669 0.05622 138 5PY 0.05355 0.03056 0.02299 0.00757 139 5PZ 0.06408 0.03634 0.02774 0.00860 140 6PX 0.07768 0.03136 0.04632 -0.01496 141 6PY -0.00318 -0.00512 0.00194 -0.00706 142 6PZ 0.00997 0.00611 0.00386 0.00225 143 7D 0 1.68302 0.84144 0.84159 -0.00015 144 7D+1 1.66417 0.83091 0.83326 -0.00234 145 7D-1 1.68803 0.84356 0.84447 -0.00091 146 7D+2 1.67896 0.83863 0.84034 -0.00171 147 7D-2 1.67301 0.83564 0.83736 -0.00172 148 8D 0 0.30102 0.15086 0.15015 0.00071 149 8D+1 0.29867 0.14986 0.14880 0.00106 150 8D-1 0.29748 0.14914 0.14834 0.00079 151 8D+2 0.29969 0.15053 0.14916 0.00137 152 8D-2 0.29943 0.15047 0.14895 0.00152 153 16 Ag 1S 1.98799 0.99399 0.99400 -0.00002 154 2S 0.76568 0.46097 0.30471 0.15626 155 3S 0.27736 0.19592 0.08144 0.11448 156 4PX 1.99763 0.99876 0.99888 -0.00012 157 4PY 1.99770 0.99881 0.99889 -0.00008 158 4PZ 1.99774 0.99883 0.99891 -0.00008 159 5PX 0.03955 0.02126 0.01829 0.00297 160 5PY 0.03813 0.01985 0.01828 0.00156 161 5PZ 0.02539 0.01342 0.01196 0.00146 162 6PX 0.00250 0.00272 -0.00023 0.00295 163 6PY 0.00337 0.00304 0.00033 0.00271 164 6PZ -0.00007 -0.00063 0.00056 -0.00119 165 7D 0 1.68776 0.84264 0.84512 -0.00248 166 7D+1 1.68519 0.84149 0.84369 -0.00220 167 7D-1 1.68191 0.83987 0.84204 -0.00217 168 7D+2 1.67467 0.83641 0.83825 -0.00184 169 7D-2 1.68008 0.83868 0.84140 -0.00271 170 8D 0 0.30289 0.15262 0.15027 0.00235 171 8D+1 0.30339 0.15286 0.15053 0.00233 172 8D-1 0.30178 0.15203 0.14975 0.00228 173 8D+2 0.30235 0.15231 0.15004 0.00227 174 8D-2 0.30313 0.15277 0.15036 0.00240 175 17 Ag 1S 1.98627 0.99313 0.99314 -0.00001 176 2S 0.73504 0.36776 0.36728 0.00048 177 3S 0.12994 0.05972 0.07022 -0.01050 178 4PX 1.99787 0.99894 0.99893 0.00001 179 4PY 1.99812 0.99909 0.99903 0.00006 180 4PZ 1.99803 0.99901 0.99902 0.00000 181 5PX 0.03973 0.02380 0.01593 0.00787 182 5PY 0.15407 0.08586 0.06821 0.01765 183 5PZ 0.09665 0.04801 0.04864 -0.00064 184 6PX 0.00637 0.00497 0.00140 0.00356 185 6PY 0.00639 -0.00163 0.00802 -0.00965 186 6PZ 0.01615 0.00650 0.00965 -0.00315 187 7D 0 1.68470 0.84232 0.84238 -0.00006 188 7D+1 1.68229 0.84158 0.84071 0.00086 189 7D-1 1.67180 0.83584 0.83596 -0.00012 190 7D+2 1.67512 0.83814 0.83698 0.00116 191 7D-2 1.67947 0.83983 0.83964 0.00019 192 8D 0 0.30165 0.15085 0.15080 0.00005 193 8D+1 0.29918 0.14952 0.14966 -0.00015 194 8D-1 0.29981 0.14997 0.14984 0.00012 195 8D+2 0.30213 0.15099 0.15113 -0.00014 196 8D-2 0.30050 0.15030 0.15020 0.00010 197 18 Ag 1S 1.98790 0.99395 0.99395 0.00000 198 2S 0.84424 0.42969 0.41454 0.01515 199 3S 0.38566 0.19871 0.18695 0.01176 200 4PX 1.99768 0.99884 0.99884 -0.00001 201 4PY 1.99747 0.99873 0.99874 -0.00001 202 4PZ 1.99756 0.99878 0.99878 -0.00001 203 5PX 0.01275 0.00674 0.00601 0.00073 204 5PY 0.02250 0.01118 0.01133 -0.00015 205 5PZ 0.01281 0.00643 0.00638 0.00006 206 6PX 0.00120 0.00067 0.00053 0.00013 207 6PY 0.00371 0.00229 0.00142 0.00087 208 6PZ 0.00207 0.00090 0.00116 -0.00026 209 7D 0 1.68296 0.84138 0.84158 -0.00021 210 7D+1 1.68569 0.84276 0.84293 -0.00017 211 7D-1 1.67173 0.83573 0.83600 -0.00027 212 7D+2 1.67822 0.83898 0.83924 -0.00026 213 7D-2 1.68167 0.84079 0.84088 -0.00009 214 8D 0 0.30882 0.15452 0.15430 0.00022 215 8D+1 0.30915 0.15469 0.15446 0.00022 216 8D-1 0.30571 0.15297 0.15274 0.00023 217 8D+2 0.30761 0.15392 0.15369 0.00023 218 8D-2 0.30899 0.15460 0.15439 0.00021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242360 0.462727 -0.070713 -0.021478 -0.183291 0.432335 2 C 0.462727 5.068366 0.519519 -0.051657 -0.021670 -0.048673 3 C -0.070713 0.519519 5.016592 0.514481 -0.067632 -0.033559 4 C -0.021478 -0.051657 0.514481 5.054200 0.454829 -0.044520 5 C -0.183291 -0.021670 -0.067632 0.454829 5.288080 0.410147 6 N 0.432335 -0.048673 -0.033559 -0.044520 0.410147 6.453113 7 H 0.003980 -0.026381 0.326114 -0.023905 0.004370 -0.000160 8 H 0.329526 -0.041370 0.004799 -0.000782 0.005033 -0.024553 9 H -0.018347 0.317185 -0.017813 0.003544 0.000686 0.003484 10 H 0.000684 0.003876 -0.023269 0.319618 -0.018635 0.003530 11 H 0.004036 -0.000682 0.005218 -0.034059 0.319288 -0.024449 12 Ag -0.006226 -0.001298 -0.003979 0.001556 -0.015761 0.092312 13 Ag -0.001851 0.001251 -0.000215 0.000458 -0.002670 0.003904 14 Ag 0.000350 -0.000108 -0.000111 -0.000248 0.000561 -0.005520 15 Ag -0.003217 0.000553 0.000392 0.000791 0.005665 0.005540 16 Ag 0.000040 0.000041 -0.000048 -0.000024 -0.000255 0.000435 17 Ag 0.000279 -0.000352 -0.000241 -0.000473 -0.013224 -0.002320 18 Ag -0.000523 0.000271 0.000412 0.003975 -0.018290 0.000483 7 8 9 10 11 12 1 C 0.003980 0.329526 -0.018347 0.000684 0.004036 -0.006226 2 C -0.026381 -0.041370 0.317185 0.003876 -0.000682 -0.001298 3 C 0.326114 0.004799 -0.017813 -0.023269 0.005218 -0.003979 4 C -0.023905 -0.000782 0.003544 0.319618 -0.034059 0.001556 5 C 0.004370 0.005033 0.000686 -0.018635 0.319288 -0.015761 6 N -0.000160 -0.024553 0.003484 0.003530 -0.024449 0.092312 7 H 0.471911 -0.000068 -0.001573 -0.001659 -0.000056 0.000774 8 H -0.000068 0.472148 0.001080 0.000002 -0.000092 0.011262 9 H -0.001573 0.001080 0.470446 -0.000086 0.000002 0.001739 10 H -0.001659 0.000002 -0.000086 0.458816 0.000599 -0.000269 11 H -0.000056 -0.000092 0.000002 0.000599 0.425735 0.002856 12 Ag 0.000774 0.011262 0.001739 -0.000269 0.002856 18.458463 13 Ag 0.000015 -0.003445 -0.000286 0.000022 0.000184 0.063106 14 Ag 0.000010 -0.000830 0.000015 0.000014 0.000348 0.086597 15 Ag -0.000090 0.000080 0.000132 -0.000012 -0.003253 0.049860 16 Ag 0.000006 -0.000035 -0.000001 0.000128 -0.000096 0.012719 17 Ag -0.000073 0.000162 0.000001 0.002956 0.012728 0.016650 18 Ag 0.000075 0.000046 -0.000054 0.003334 0.014818 0.004532 13 14 15 16 17 18 1 C -0.001851 0.000350 -0.003217 0.000040 0.000279 -0.000523 2 C 0.001251 -0.000108 0.000553 0.000041 -0.000352 0.000271 3 C -0.000215 -0.000111 0.000392 -0.000048 -0.000241 0.000412 4 C 0.000458 -0.000248 0.000791 -0.000024 -0.000473 0.003975 5 C -0.002670 0.000561 0.005665 -0.000255 -0.013224 -0.018290 6 N 0.003904 -0.005520 0.005540 0.000435 -0.002320 0.000483 7 H 0.000015 0.000010 -0.000090 0.000006 -0.000073 0.000075 8 H -0.003445 -0.000830 0.000080 -0.000035 0.000162 0.000046 9 H -0.000286 0.000015 0.000132 -0.000001 0.000001 -0.000054 10 H 0.000022 0.000014 -0.000012 0.000128 0.002956 0.003334 11 H 0.000184 0.000348 -0.003253 -0.000096 0.012728 0.014818 12 Ag 0.063106 0.086597 0.049860 0.012719 0.016650 0.004532 13 Ag 18.968707 0.069401 0.033472 0.001960 -0.003987 0.000191 14 Ag 0.069401 18.635852 0.111164 -0.004017 0.011673 -0.000329 15 Ag 0.033472 0.111164 18.704677 0.116737 0.025723 0.011908 16 Ag 0.001960 -0.004017 0.116737 18.835482 0.095890 -0.002858 17 Ag -0.003987 0.011673 0.025723 0.095890 18.686651 0.229252 18 Ag 0.000191 -0.000329 0.011908 -0.002858 0.229252 18.958840 Mulliken atomic charges: 1 1 C -0.170670 2 C -0.181597 3 C -0.169948 4 C -0.176304 5 C -0.147230 6 N -0.221530 7 H 0.246709 8 H 0.247035 9 H 0.239846 10 H 0.250351 11 H 0.276877 12 Ag 0.225107 13 Ag -0.130219 14 Ag 0.095179 15 Ag -0.060122 16 Ag -0.056104 17 Ag -0.061295 18 Ag -0.206082 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076364 2 C 0.058249 3 C 0.076761 4 C 0.074046 5 C 0.129647 6 N -0.221530 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.225107 13 Ag -0.130219 14 Ag 0.095179 15 Ag -0.060122 16 Ag -0.056104 17 Ag -0.061295 18 Ag -0.206082 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006474 -0.001085 0.000015 -0.000011 0.000002 -0.000836 2 C -0.001085 0.000278 -0.000413 0.000036 0.000018 0.000100 3 C 0.000015 -0.000413 0.002345 0.000080 -0.000087 0.000051 4 C -0.000011 0.000036 0.000080 -0.001270 -0.000273 0.000127 5 C 0.000002 0.000018 -0.000087 -0.000273 0.008435 -0.000860 6 N -0.000836 0.000100 0.000051 0.000127 -0.000860 -0.004427 7 H -0.000005 -0.000008 -0.000009 -0.000021 0.000008 0.000000 8 H -0.000683 0.000082 -0.000021 0.000000 0.000027 0.000201 9 H -0.000034 0.000061 -0.000005 -0.000001 -0.000002 -0.000004 10 H -0.000003 -0.000006 0.000003 0.000071 -0.000099 0.000002 11 H 0.000000 -0.000010 0.000001 0.000052 -0.000963 0.000128 12 Ag -0.000005 -0.000020 0.000043 0.000136 -0.003964 0.003627 13 Ag -0.002842 0.000221 -0.000029 -0.000041 0.000639 -0.000037 14 Ag 0.000419 -0.000044 0.000011 0.000019 -0.000346 0.000324 15 Ag -0.000262 0.000085 -0.000042 -0.000005 0.000368 -0.000411 16 Ag 0.000015 0.000000 -0.000005 -0.000015 0.000272 -0.000020 17 Ag 0.000094 -0.000018 -0.000008 0.000068 -0.000782 0.000137 18 Ag 0.000003 -0.000021 0.000000 0.000088 -0.001448 0.000087 7 8 9 10 11 12 1 C -0.000005 -0.000683 -0.000034 -0.000003 0.000000 -0.000005 2 C -0.000008 0.000082 0.000061 -0.000006 -0.000010 -0.000020 3 C -0.000009 -0.000021 -0.000005 0.000003 0.000001 0.000043 4 C -0.000021 0.000000 -0.000001 0.000071 0.000052 0.000136 5 C 0.000008 0.000027 -0.000002 -0.000099 -0.000963 -0.003964 6 N 0.000000 0.000201 -0.000004 0.000002 0.000128 0.003627 7 H -0.000086 0.000000 0.000000 0.000003 0.000000 -0.000002 8 H 0.000000 -0.000156 -0.000003 0.000000 -0.000001 -0.000276 9 H 0.000000 -0.000003 0.000008 0.000000 0.000000 -0.000020 10 H 0.000003 0.000000 0.000000 0.000015 0.000011 0.000023 11 H 0.000000 -0.000001 0.000000 0.000011 -0.000135 0.000541 12 Ag -0.000002 -0.000276 -0.000020 0.000023 0.000541 0.028373 13 Ag 0.000000 0.001063 0.000019 0.000002 -0.000043 -0.024476 14 Ag 0.000000 -0.000138 -0.000002 0.000000 0.000031 0.009483 15 Ag -0.000001 0.000081 0.000004 -0.000015 -0.000013 0.020466 16 Ag 0.000000 -0.000001 0.000000 -0.000002 -0.000078 -0.006369 17 Ag -0.000001 -0.000020 -0.000001 -0.000024 0.000222 0.003049 18 Ag 0.000003 -0.000003 0.000000 0.000079 0.000598 0.002818 13 14 15 16 17 18 1 C -0.002842 0.000419 -0.000262 0.000015 0.000094 0.000003 2 C 0.000221 -0.000044 0.000085 0.000000 -0.000018 -0.000021 3 C -0.000029 0.000011 -0.000042 -0.000005 -0.000008 0.000000 4 C -0.000041 0.000019 -0.000005 -0.000015 0.000068 0.000088 5 C 0.000639 -0.000346 0.000368 0.000272 -0.000782 -0.001448 6 N -0.000037 0.000324 -0.000411 -0.000020 0.000137 0.000087 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000003 8 H 0.001063 -0.000138 0.000081 -0.000001 -0.000020 -0.000003 9 H 0.000019 -0.000002 0.000004 0.000000 -0.000001 0.000000 10 H 0.000002 0.000000 -0.000015 -0.000002 -0.000024 0.000079 11 H -0.000043 0.000031 -0.000013 -0.000078 0.000222 0.000598 12 Ag -0.024476 0.009483 0.020466 -0.006369 0.003049 0.002818 13 Ag 0.591627 -0.055966 -0.003063 0.000948 -0.002191 -0.000289 14 Ag -0.055966 0.079070 0.048915 -0.006954 0.003098 0.000451 15 Ag -0.003063 0.048915 0.024949 -0.020627 -0.005807 -0.000245 16 Ag 0.000948 -0.006954 -0.020627 0.309479 0.008876 -0.004368 17 Ag -0.002191 0.003098 -0.005807 0.008876 0.001874 -0.000860 18 Ag -0.000289 0.000451 -0.000245 -0.004368 -0.000860 0.031475 Mulliken atomic spin densities: 1 1 C 0.001255 2 C -0.000745 3 C 0.001928 4 C -0.000960 5 C 0.000946 6 N -0.001811 7 H -0.000121 8 H 0.000152 9 H 0.000018 10 H 0.000058 11 H 0.000340 12 Ag 0.033427 13 Ag 0.505542 14 Ag 0.078371 15 Ag 0.064378 16 Ag 0.281151 17 Ag 0.007705 18 Ag 0.028367 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 21979.9005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4878 Y= -1.3772 Z= 3.0277 Tot= 6.4171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -217.5532 YY= -180.2444 ZZ= -165.4539 XY= -11.8323 XZ= 11.0137 YZ= 6.5519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8027 YY= 7.5061 ZZ= 22.2966 XY= -11.8323 XZ= 11.0137 YZ= 6.5519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2418.9036 YYY= -142.5085 ZZZ= 1351.4285 XYY= -721.2288 XXY= -148.5961 XXZ= 535.5593 XZZ= -688.6920 YZZ= -52.0864 YYZ= 479.6377 XYZ= 37.6297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26012.9890 YYYY= -1829.4998 ZZZZ=-12005.6075 XXXY= -1267.7721 XXXZ= 5751.2931 YYYX= -460.9775 YYYZ= -307.4877 ZZZX= 5230.6024 ZZZY= -249.4584 XXYY= -4353.2367 XXZZ= -6156.1290 YYZZ= -2454.3394 XXYZ= 156.3994 YYXZ= 1831.9903 ZZXY= -192.9220 N-N= 1.766807523277D+03 E-N=-6.302703862781D+03 KE= 6.246189089051D+02 Orbital energies and kinetic energies (alpha): 1 2 83 O -0.27886 3.49693 84 O -0.27523 3.44305 85 O -0.25306 0.97277 86 O -0.22220 0.59146 87 O -0.17010 0.50805 88 O -0.15793 0.50337 89 V -0.08855 0.60239 90 V -0.07658 1.46359 91 V -0.06735 0.53173 92 V -0.05873 0.51020 93 V -0.05423 1.34793 Orbital energies and kinetic energies (beta): 1 2 83 O -0.27858 3.49793 84 O -0.27482 3.45677 85 O -0.24682 0.86985 86 O -0.21531 0.59444 87 O -0.16498 0.47403 88 V -0.12079 0.51862 89 V -0.08512 0.59799 90 V -0.07623 1.48358 91 V -0.06354 0.51337 92 V -0.05422 1.31705 93 V -0.05137 0.49597 Total kinetic energy from orbitals= 6.246189089051D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00166 1.86387 0.66507 0.62172 2 C(13) 0.00013 0.14143 0.05047 0.04718 3 C(13) 0.00028 0.31397 0.11203 0.10473 4 C(13) -0.00023 -0.25756 -0.09190 -0.08591 5 C(13) 0.00277 3.11091 1.11005 1.03769 6 N(14) -0.00361 -1.16565 -0.41593 -0.38882 7 H(1) -0.00003 -0.13364 -0.04769 -0.04458 8 H(1) 0.00005 0.21784 0.07773 0.07266 9 H(1) 0.00000 0.00255 0.00091 0.00085 10 H(1) 0.00000 0.02127 0.00759 0.00709 11 H(1) -0.00006 -0.25539 -0.09113 -0.08519 12 Ag(107 0.00000 0.00006 0.00002 0.00002 13 Ag(107 0.00005 -0.00922 -0.00329 -0.00307 14 Ag(107 0.00000 -0.00054 -0.00019 -0.00018 15 Ag(107 0.00000 -0.00049 -0.00017 -0.00016 16 Ag(107 0.00003 -0.00526 -0.00188 -0.00175 17 Ag(107 0.00000 0.00000 0.00000 0.00000 18 Ag(107 0.00000 -0.00028 -0.00010 -0.00009 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000683 -0.000531 0.001213 2 Atom -0.000067 -0.001112 0.001178 3 Atom -0.001146 0.001528 -0.000382 4 Atom 0.000015 -0.001274 0.001260 5 Atom 0.000827 -0.000777 -0.000050 6 Atom 0.002653 -0.001226 -0.001427 7 Atom -0.000273 -0.000270 0.000543 8 Atom -0.000681 -0.001268 0.001948 9 Atom -0.000209 -0.000420 0.000629 10 Atom -0.000182 -0.000359 0.000541 11 Atom 0.000077 -0.000973 0.000895 12 Atom 0.008830 -0.009333 0.000503 13 Atom -0.014194 0.001188 0.013006 14 Atom 0.004382 -0.011392 0.007010 15 Atom 0.003688 -0.008058 0.004370 16 Atom -0.007560 0.006064 0.001497 17 Atom -0.001571 0.005694 -0.004123 18 Atom -0.000042 -0.000868 0.000910 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001388 0.001427 -0.001179 2 Atom 0.000189 -0.000311 0.000438 3 Atom -0.000434 -0.000014 -0.000235 4 Atom 0.000368 0.000007 0.000479 5 Atom -0.002106 -0.001613 0.001179 6 Atom 0.000535 0.000602 -0.000283 7 Atom -0.000043 -0.000092 0.000079 8 Atom 0.000189 0.000122 -0.000432 9 Atom -0.000020 -0.000206 -0.000046 10 Atom 0.000013 -0.000034 0.000189 11 Atom 0.000630 -0.000199 0.000509 12 Atom -0.007889 -0.008222 0.004329 13 Atom 0.005446 -0.000956 0.001089 14 Atom -0.002075 0.018323 -0.002654 15 Atom -0.003514 0.003841 -0.000205 16 Atom 0.002043 -0.002666 0.005482 17 Atom -0.005789 -0.001594 0.003766 18 Atom 0.002206 0.002101 0.001597 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -0.271 -0.097 -0.090 0.7695 0.6291 -0.1102 1 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 -0.4198 0.6283 0.6550 Bcc 0.0029 0.383 0.137 0.128 0.4813 -0.4578 0.7475 Baa -0.0012 -0.167 -0.060 -0.056 -0.2064 0.9579 -0.1998 2 C(13) Bbb -0.0001 -0.009 -0.003 -0.003 0.9586 0.2389 0.1552 Bcc 0.0013 0.176 0.063 0.059 -0.1964 0.1595 0.9675 Baa -0.0012 -0.163 -0.058 -0.055 0.9850 0.1611 0.0615 3 C(13) Bbb -0.0004 -0.054 -0.019 -0.018 -0.0787 0.1026 0.9916 Bcc 0.0016 0.218 0.078 0.073 -0.1534 0.9816 -0.1138 Baa -0.0015 -0.195 -0.069 -0.065 -0.2391 0.9563 -0.1684 4 C(13) Bbb 0.0001 0.013 0.005 0.004 0.9694 0.2250 -0.0985 Bcc 0.0014 0.181 0.065 0.060 0.0563 0.1868 0.9808 Baa -0.0022 -0.299 -0.107 -0.100 0.5514 0.8331 -0.0424 5 C(13) Bbb -0.0012 -0.160 -0.057 -0.054 0.4361 -0.2445 0.8660 Bcc 0.0034 0.460 0.164 0.153 0.7111 -0.4961 -0.4982 Baa -0.0018 -0.068 -0.024 -0.023 -0.1783 0.5851 0.7911 6 N(14) Bbb -0.0010 -0.040 -0.014 -0.013 -0.0188 0.8018 -0.5973 Bcc 0.0028 0.108 0.039 0.036 0.9838 0.1214 0.1320 Baa -0.0003 -0.168 -0.060 -0.056 0.7366 0.6761 0.0163 7 H(1) Bbb -0.0002 -0.132 -0.047 -0.044 -0.6667 0.7300 -0.1506 Bcc 0.0006 0.300 0.107 0.100 -0.1137 0.1000 0.9885 Baa -0.0014 -0.738 -0.263 -0.246 -0.2784 0.9511 0.1334 8 H(1) Bbb -0.0006 -0.334 -0.119 -0.111 0.9598 0.2807 0.0016 Bcc 0.0020 1.072 0.382 0.357 0.0360 -0.1285 0.9911 Baa -0.0004 -0.228 -0.081 -0.076 0.1598 0.9843 0.0743 9 H(1) Bbb -0.0003 -0.134 -0.048 -0.045 0.9611 -0.1724 0.2160 Bcc 0.0007 0.362 0.129 0.121 -0.2254 -0.0369 0.9736 Baa -0.0004 -0.213 -0.076 -0.071 -0.0900 0.9757 -0.1997 10 H(1) Bbb -0.0002 -0.097 -0.035 -0.032 0.9951 0.0963 0.0217 Bcc 0.0006 0.309 0.110 0.103 -0.0404 0.1967 0.9796 Baa -0.0014 -0.745 -0.266 -0.249 -0.4082 0.8831 -0.2313 11 H(1) Bbb 0.0004 0.198 0.070 0.066 0.9115 0.4082 -0.0504 Bcc 0.0010 0.548 0.195 0.183 -0.0499 0.2315 0.9716 Baa -0.0124 0.270 0.096 0.090 0.3028 0.9450 -0.1238 12 Ag(107 Bbb -0.0045 0.098 0.035 0.033 0.5028 -0.0481 0.8630 Bcc 0.0170 -0.368 -0.131 -0.123 0.8096 -0.3236 -0.4897 Baa -0.0160 0.347 0.124 0.116 0.9515 -0.3046 0.0428 13 Ag(107 Bbb 0.0029 -0.062 -0.022 -0.021 0.3070 0.9489 -0.0730 Bcc 0.0131 -0.285 -0.102 -0.095 -0.0184 0.0826 0.9964 Baa -0.0128 0.277 0.099 0.092 0.6893 -0.2643 -0.6746 14 Ag(107 Bbb -0.0116 0.252 0.090 0.084 0.2558 0.9599 -0.1148 Bcc 0.0244 -0.529 -0.189 -0.176 0.6778 -0.0934 0.7292 Baa -0.0091 0.197 0.070 0.066 0.2832 0.9568 -0.0662 15 Ag(107 Bbb 0.0008 -0.017 -0.006 -0.006 -0.6543 0.2432 0.7161 Bcc 0.0083 -0.180 -0.064 -0.060 0.7012 -0.1595 0.6949 Baa -0.0092 0.199 0.071 0.066 0.9021 -0.2481 0.3531 16 Ag(107 Bbb -0.0006 0.012 0.004 0.004 -0.4314 -0.4927 0.7558 Bcc 0.0097 -0.211 -0.075 -0.070 0.0135 0.8341 0.5515 Baa -0.0055 0.120 0.043 0.040 -0.3089 -0.4424 0.8420 17 Ag(107 Bbb -0.0045 0.099 0.035 0.033 0.8334 0.3006 0.4637 Bcc 0.0101 -0.218 -0.078 -0.073 -0.4583 0.8449 0.2758 Baa -0.0027 0.059 0.021 0.020 -0.6622 0.7474 0.0546 18 Ag(107 Bbb -0.0013 0.029 0.010 0.010 -0.4570 -0.4605 0.7610 Bcc 0.0040 -0.087 -0.031 -0.029 0.5939 0.4789 0.6465 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 03:02:51 2008, MaxMem= 1009254400 cpu: 6.5 (Enter /share/apps//g03/l9999.exe) Input z-matrix variables are not compatible with final structure. 1\1\GINC-A055\FOpt\UB3LYP\LANL2DZ\C5H5Ag7N1(2)\VASILIY.ZNAMENSKIY\16-J ul-2008\0\\#P B3LYP/LANL2DZ opt nosymm Pop=Regular Freq=Raman\\p7Ag_D. wfn\\0,2\C,0.9906506272,0.1861791801,-0.2962553781\C,0.8076474574,0.31 24505482,1.0889873233\C,1.8839266352,0.7596462369,1.8802396271\C,3.105 7207578,1.065431291,1.2546399289\C,3.2169483889,0.9137455196,-0.137167 6698\N,2.176045645,0.4801176093,-0.9005723154\H,1.771122685,0.86643480 83,2.9556380083\H,0.1866447197,-0.150851749,-0.9424965951\H,-0.1534452 923,0.0666537152,1.5294738856\H,3.9655101398,1.4134183326,1.8184438817 \H,4.1498376107,1.1413763315,-0.6464860262\Ag,2.4282378591,0.209197098 9,-3.12649988\Ag,0.2675112159,0.6672411968,-4.9390309779\Ag,2.76997598 06,-0.298111129,-5.7609160351\Ag,5.0098430076,-0.786228619,-4.15475876 68\Ag,7.4046310172,-1.943206593,-3.5242951089\Ag,6.7975482383,0.483834 4025,-2.2604641716\Ag,6.8803693069,2.6331948191,-0.69487873\\Version=A M64L-G03RevD.02\HF=-1268.8412625\S2=0.758633\S2-1=0.\S2A=0.750032\RMSD =4.407e-09\RMSF=7.654e-06\Thermal=0.\Dipole=-2.1590663,-0.5418448,1.19 1174\PG=C01 [X(C5H5Ag7N1)]\\@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Leave Link 9999 at Wed Jul 16 03:03:02 2008, MaxMem= 1009254400 cpu: 0.7 Job cpu time: 0 days 7 hours 14 minutes 50.3 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 16 03:03:02 2008. (Enter /share/apps//g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 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=-5/1,2,3; 4/5=1,7=2,69=2/1; 5/5=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; 6/28=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=-5/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=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; Leave Link 1 at Wed Jul 16 03:03:04 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l101.exe) ---------- p7Ag_D.wfn ---------- Redundant internal coordinates taken from checkpoint file: pAg7Z00.chk Charge = 0 Multiplicity = 2 C,0,0.9906506272,0.1861791801,-0.2962553781 C,0,0.8076474574,0.3124505482,1.0889873233 C,0,1.8839266352,0.7596462369,1.8802396271 C,0,3.1057207578,1.065431291,1.2546399289 C,0,3.2169483889,0.9137455196,-0.1371676698 N,0,2.176045645,0.4801176093,-0.9005723154 H,0,1.771122685,0.8664348083,2.9556380083 H,0,0.1866447197,-0.150851749,-0.9424965951 H,0,-0.1534452923,0.0666537152,1.5294738856 H,0,3.9655101398,1.4134183326,1.8184438817 H,0,4.1498376107,1.1413763315,-0.6464860262 Ag,0,2.4282378591,0.2091970989,-3.12649988 Ag,0,0.2675112159,0.6672411968,-4.9390309779 Ag,0,2.7699759806,-0.298111129,-5.7609160351 Ag,0,5.0098430076,-0.786228619,-4.1547587668 Ag,0,7.4046310172,-1.943206593,-3.5242951089 Ag,0,6.7975482383,0.4838344025,-2.2604641716 Ag,0,6.8803693069,2.6331948191,-0.69487873 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 IAtWgt= 1 107 107 107 107 107 107 107 AtmWgt= 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 AtZEff= -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Leave Link 101 at Wed Jul 16 03:03:14 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3626 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4087 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4063 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4045 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3617 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.087 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.2565 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.8572 calculate D2E/DX2 analytically ! ! R14 R(12,14) 2.7045 calculate D2E/DX2 analytically ! ! R15 R(12,15) 2.9518 calculate D2E/DX2 analytically ! ! R16 R(13,14) 2.8053 calculate D2E/DX2 analytically ! ! R17 R(14,15) 2.7991 calculate D2E/DX2 analytically ! ! R18 R(15,16) 2.7333 calculate D2E/DX2 analytically ! ! R19 R(15,17) 2.8978 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.8029 calculate D2E/DX2 analytically ! ! R21 R(17,18) 2.6604 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1371 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.2849 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.5778 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9145 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7231 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.3624 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.8777 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5174 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.6049 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.0892 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7912 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.1195 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9663 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.6437 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 117.39 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.015 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.5848 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.386 calculate D2E/DX2 analytically ! ! A19 A(6,12,13) 121.4669 calculate D2E/DX2 analytically ! ! A20 A(6,12,14) 175.9784 calculate D2E/DX2 analytically ! ! A21 A(6,12,15) 118.8078 calculate D2E/DX2 analytically ! ! A22 A(13,12,15) 119.6351 calculate D2E/DX2 analytically ! ! A23 A(13,14,15) 127.2806 calculate D2E/DX2 analytically ! ! A24 A(12,15,16) 145.9622 calculate D2E/DX2 analytically ! ! A25 A(12,15,17) 99.441 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 155.1299 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 142.4038 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 139.2872 calculate D2E/DX2 analytically ! ! A29 A(16,17,18) 163.3698 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.948 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.7443 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2071 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1633 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 178.4708 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6884 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -1.6775 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0429 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -179.969 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9076 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.0804 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1185 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9877 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 179.8934 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) 0.0243 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0578 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) -179.9078 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.9305 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) -0.0352 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0827 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) -178.5542 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -179.9506 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 1.4125 calculate D2E/DX2 analytically ! ! D25 D(1,6,12,13) 34.1657 calculate D2E/DX2 analytically ! ! D26 D(1,6,12,14) -84.2026 calculate D2E/DX2 analytically ! ! D27 D(1,6,12,15) -142.3693 calculate D2E/DX2 analytically ! ! D28 D(5,6,12,13) -147.219 calculate D2E/DX2 analytically ! ! D29 D(5,6,12,14) 94.4128 calculate D2E/DX2 analytically ! ! D30 D(5,6,12,15) 36.246 calculate D2E/DX2 analytically ! ! D31 D(6,12,15,16) 12.8909 calculate D2E/DX2 analytically ! ! D32 D(6,12,15,17) -35.0568 calculate D2E/DX2 analytically ! ! D33 D(13,12,15,16) -163.7089 calculate D2E/DX2 analytically ! ! D34 D(13,12,15,17) 148.3433 calculate D2E/DX2 analytically ! ! D35 D(13,14,15,16) 157.9231 calculate D2E/DX2 analytically ! ! D36 D(13,14,15,17) -55.9292 calculate D2E/DX2 analytically ! ! D37 D(12,15,17,18) -26.7523 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,18) 17.8079 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 Leave Link 103 at Wed Jul 16 03:03:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l106.exe) 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. Leave Link 106 at Wed Jul 16 03:03:35 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990651 0.186179 -0.296255 2 6 0 0.807647 0.312451 1.088987 3 6 0 1.883927 0.759646 1.880240 4 6 0 3.105721 1.065431 1.254640 5 6 0 3.216948 0.913746 -0.137168 6 7 0 2.176046 0.480118 -0.900572 7 1 0 1.771123 0.866435 2.955638 8 1 0 0.186645 -0.150852 -0.942497 9 1 0 -0.153445 0.066654 1.529474 10 1 0 3.965510 1.413418 1.818444 11 1 0 4.149838 1.141376 -0.646486 12 47 0 2.428238 0.209197 -3.126500 13 47 0 0.267511 0.667241 -4.939031 14 47 0 2.769976 -0.298111 -5.760916 15 47 0 5.009843 -0.786229 -4.154759 16 47 0 7.404631 -1.943207 -3.524295 17 47 0 6.797548 0.483834 -2.260464 18 47 0 6.880369 2.633195 -0.694879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 0.000000 3 C 2.421557 1.408702 0.000000 4 C 2.766204 2.423956 1.406293 0.000000 5 C 2.347565 2.769430 2.422937 1.404460 0.000000 6 N 1.362630 2.420532 2.810051 2.419055 1.361726 7 H 3.412725 2.172457 1.086559 2.171208 3.414396 8 H 1.085193 2.174217 3.417252 3.850683 3.311293 9 H 2.157899 1.085423 2.180404 3.419832 3.854194 10 H 3.850696 3.422913 2.182711 1.085453 2.152774 11 H 3.318965 3.856063 3.415320 2.170306 1.086970 12 Ag 3.174503 4.517445 5.066232 4.515142 3.170893 13 Ag 4.723316 6.062560 7.008836 6.824628 5.640730 14 Ag 5.767413 7.151552 7.764740 7.154719 5.770176 15 Ag 5.655752 6.808995 6.970100 6.026269 4.716505 16 Ag 7.489571 8.360057 8.184900 7.097235 6.096843 17 Ag 6.137326 6.864919 6.431577 5.130673 4.184962 18 Ag 6.390272 6.741364 5.925020 4.528408 4.085119 6 7 8 9 10 6 N 0.000000 7 H 3.896609 0.000000 8 H 2.087486 4.329076 0.000000 9 H 3.391549 2.525382 2.504717 0.000000 10 H 3.386190 2.531351 4.934527 4.343164 0.000000 11 H 2.097064 4.325410 4.179040 4.940453 2.486737 12 Ag 2.256491 6.152736 3.150277 5.325739 5.316561 13 Ag 4.470645 8.039050 4.080209 6.509951 7.739215 14 Ag 4.957957 8.850547 5.469228 7.863157 7.861637 15 Ag 4.497085 7.986135 5.829715 7.726413 6.450444 16 Ag 6.332024 9.034381 7.872582 9.311532 7.186052 17 Ag 4.817427 7.253900 6.770813 7.928050 5.051936 18 Ag 5.177713 6.523198 7.253839 7.810853 4.037456 11 12 13 14 15 11 H 0.000000 12 Ag 3.159641 0.000000 13 Ag 5.807168 2.857239 0.000000 14 Ag 5.489402 2.704495 2.805304 0.000000 15 Ag 4.094295 2.951758 5.021690 2.799108 0.000000 16 Ag 5.328238 5.436504 7.730097 5.402670 2.733330 17 Ag 3.169804 4.462770 7.060435 5.393138 2.897810 18 Ag 3.111859 5.622279 8.099858 7.152106 5.211727 16 17 18 16 Ag 0.000000 17 Ag 2.802917 0.000000 18 Ag 5.405913 2.660389 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag7N(2) Framework group C1[X(C5H5Ag7N)] Deg. of freedom 48 Full point group C1 Rotational constants (GHZ): 0.1334782 0.0767787 0.0563597 Leave Link 202 at Wed Jul 16 03:03:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.8075232768 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:03:57 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:04:13 2008, MaxMem= 1009254400 cpu: 20.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 16 03:04:24 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pAg7Z00.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 03:04:35 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84126252857 DIIS: error= 1.24D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84126252857 IErMin= 1 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 8.88D-14 BMatP= 8.88D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=3.32D-09 MaxDP=1.67D-07 OVMax= 5.09D-07 SCF Done: E(UB+HF-LYP) = -1268.84126253 A.U. after 1 cycles Convg = 0.3323D-08 -V/T = 3.0314 S**2 = 0.7586 KE= 6.246189078525D+02 PE=-6.302703861728D+03 EE= 2.642436168070D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Leave Link 502 at Wed Jul 16 03:05:39 2008, MaxMem= 1009254400 cpu: 210.9 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.69381821D-01 **** Warning!!: The smallest beta delta epsilon is 0.44191067D-01 Leave Link 801 at Wed Jul 16 03:05:50 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 03:06:10 2008, MaxMem= 1009254400 cpu: 35.9 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 03:06:21 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. Leave Link 1110 at Wed Jul 16 03:18:48 2008, MaxMem= 1009254400 cpu: 2936.6 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1009254236 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365466. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 57 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 54 vectors were produced by pass 5. 46 vectors were produced by pass 6. 7 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 387 with in-core refinement. Isotropic polarizability for W= 0.000000 483.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 03:45:12 2008, MaxMem= 1009254400 cpu: 6184.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39879 -10.27429 -10.26622 -10.25354 -10.24535 Alpha occ. eigenvalues -- -10.24080 -3.61617 -3.61441 -3.59961 -3.59922 Alpha occ. eigenvalues -- -3.59271 -3.58232 -3.56217 -2.25734 -2.25537 Alpha occ. eigenvalues -- -2.25366 -2.25326 -2.25305 -2.25015 -2.23984 Alpha occ. eigenvalues -- -2.23932 -2.23814 -2.23733 -2.23632 -2.23531 Alpha occ. eigenvalues -- -2.23298 -2.23094 -2.22920 -2.22271 -2.22039 Alpha occ. eigenvalues -- -2.21868 -2.20283 -2.19947 -2.19889 -0.99416 Alpha occ. eigenvalues -- -0.84512 -0.80604 -0.67354 -0.66853 -0.56992 Alpha occ. eigenvalues -- -0.52340 -0.50722 -0.47242 -0.45646 -0.44136 Alpha occ. eigenvalues -- -0.40546 -0.38611 -0.37922 -0.36696 -0.36012 Alpha occ. eigenvalues -- -0.35929 -0.35482 -0.35072 -0.34484 -0.34384 Alpha occ. eigenvalues -- -0.34334 -0.33864 -0.33731 -0.33486 -0.33232 Alpha occ. eigenvalues -- -0.32772 -0.32590 -0.32436 -0.32290 -0.32215 Alpha occ. eigenvalues -- -0.32045 -0.31979 -0.31797 -0.31638 -0.31408 Alpha occ. eigenvalues -- -0.31128 -0.30955 -0.30786 -0.30606 -0.30427 Alpha occ. eigenvalues -- -0.30356 -0.30276 -0.29881 -0.28665 -0.28631 Alpha occ. eigenvalues -- -0.28548 -0.28088 -0.27886 -0.27523 -0.25306 Alpha occ. eigenvalues -- -0.22220 -0.17010 -0.15793 Alpha virt. eigenvalues -- -0.08855 -0.07658 -0.06735 -0.05873 -0.05423 Alpha virt. eigenvalues -- -0.04430 -0.02825 -0.01300 -0.00666 -0.00490 Alpha virt. eigenvalues -- 0.00142 0.00829 0.01807 0.02196 0.02942 Alpha virt. eigenvalues -- 0.03426 0.03750 0.04508 0.04817 0.05262 Alpha virt. eigenvalues -- 0.05728 0.06000 0.06158 0.06351 0.07831 Alpha virt. eigenvalues -- 0.08286 0.08741 0.08902 0.09287 0.09767 Alpha virt. eigenvalues -- 0.10081 0.10650 0.11520 0.12100 0.12397 Alpha virt. eigenvalues -- 0.12617 0.13027 0.13269 0.13934 0.14853 Alpha virt. eigenvalues -- 0.15399 0.16109 0.16731 0.17428 0.18982 Alpha virt. eigenvalues -- 0.19325 0.20577 0.21335 0.22747 0.23209 Alpha virt. eigenvalues -- 0.23615 0.24075 0.25436 0.28271 0.29193 Alpha virt. eigenvalues -- 0.30180 0.30997 0.32568 0.33865 0.35202 Alpha virt. eigenvalues -- 0.35548 0.36811 0.37757 0.38608 0.40413 Alpha virt. eigenvalues -- 0.41277 0.42845 0.43839 0.44785 0.47634 Alpha virt. eigenvalues -- 0.49756 0.51955 0.52294 0.53224 0.54087 Alpha virt. eigenvalues -- 0.55016 0.56074 0.57011 0.58418 0.59139 Alpha virt. eigenvalues -- 0.59700 0.61130 0.61971 0.62547 0.62837 Alpha virt. eigenvalues -- 0.63415 0.64457 0.65094 0.66520 0.68357 Alpha virt. eigenvalues -- 0.69122 0.69679 0.70790 0.71343 0.71746 Alpha virt. eigenvalues -- 0.74492 0.75304 0.76838 0.78414 0.79867 Alpha virt. eigenvalues -- 0.80732 0.82488 0.84030 0.84337 0.86288 Alpha virt. eigenvalues -- 0.86491 0.89209 0.90821 0.94370 0.95900 Alpha virt. eigenvalues -- 1.02342 1.03378 1.05247 1.08164 1.08960 Alpha virt. eigenvalues -- 1.10457 1.11222 1.14976 1.18573 1.23254 Alpha virt. eigenvalues -- 1.27692 1.39380 1.44519 1.53199 1.68567 Alpha virt. eigenvalues -- 1.79255 1.81020 1.98274 2.22103 2.95226 Beta occ. eigenvalues -- -14.39886 -10.27424 -10.26615 -10.25351 -10.24536 Beta occ. eigenvalues -- -10.24081 -3.61579 -3.61401 -3.59914 -3.59883 Beta occ. eigenvalues -- -3.59230 -3.58217 -3.56212 -2.25686 -2.25478 Beta occ. eigenvalues -- -2.25320 -2.25293 -2.25270 -2.25007 -2.23971 Beta occ. eigenvalues -- -2.23900 -2.23749 -2.23730 -2.23584 -2.23538 Beta occ. eigenvalues -- -2.23275 -2.23068 -2.22898 -2.22248 -2.22020 Beta occ. eigenvalues -- -2.21865 -2.20278 -2.19945 -2.19886 -0.99419 Beta occ. eigenvalues -- -0.84511 -0.80598 -0.67351 -0.66848 -0.56987 Beta occ. eigenvalues -- -0.52338 -0.50718 -0.47235 -0.45648 -0.44133 Beta occ. eigenvalues -- -0.40544 -0.38588 -0.37713 -0.36521 -0.35959 Beta occ. eigenvalues -- -0.35756 -0.35362 -0.34954 -0.34395 -0.34308 Beta occ. eigenvalues -- -0.34229 -0.33803 -0.33679 -0.33424 -0.33164 Beta occ. eigenvalues -- -0.32685 -0.32490 -0.32256 -0.32174 -0.32104 Beta occ. eigenvalues -- -0.31911 -0.31805 -0.31639 -0.31578 -0.31264 Beta occ. eigenvalues -- -0.31048 -0.30913 -0.30685 -0.30527 -0.30394 Beta occ. eigenvalues -- -0.30342 -0.30252 -0.29798 -0.28635 -0.28616 Beta occ. eigenvalues -- -0.28474 -0.28074 -0.27858 -0.27482 -0.24682 Beta occ. eigenvalues -- -0.21531 -0.16498 Beta virt. eigenvalues -- -0.12079 -0.08512 -0.07623 -0.06354 -0.05422 Beta virt. eigenvalues -- -0.05137 -0.04157 -0.02508 -0.00856 -0.00357 Beta virt. eigenvalues -- -0.00173 0.00421 0.00941 0.02129 0.02304 Beta virt. eigenvalues -- 0.03008 0.03626 0.03809 0.04592 0.04864 Beta virt. eigenvalues -- 0.05311 0.05896 0.06104 0.06199 0.06440 Beta virt. eigenvalues -- 0.07967 0.08426 0.08807 0.09002 0.09451 Beta virt. eigenvalues -- 0.09806 0.10162 0.10759 0.11679 0.12225 Beta virt. eigenvalues -- 0.12499 0.12758 0.13216 0.13400 0.14119 Beta virt. eigenvalues -- 0.14998 0.15574 0.16143 0.16824 0.17839 Beta virt. eigenvalues -- 0.19039 0.19432 0.20686 0.21596 0.22927 Beta virt. eigenvalues -- 0.23328 0.23733 0.24175 0.25512 0.28347 Beta virt. eigenvalues -- 0.29307 0.30203 0.31183 0.32662 0.33902 Beta virt. eigenvalues -- 0.35229 0.35573 0.36818 0.37780 0.38645 Beta virt. eigenvalues -- 0.40413 0.41291 0.42890 0.43847 0.44884 Beta virt. eigenvalues -- 0.47668 0.50088 0.52236 0.52581 0.53458 Beta virt. eigenvalues -- 0.54175 0.55290 0.56413 0.57242 0.58623 Beta virt. eigenvalues -- 0.59346 0.59931 0.61260 0.62044 0.62699 Beta virt. eigenvalues -- 0.63154 0.63602 0.64668 0.65282 0.66726 Beta virt. eigenvalues -- 0.68445 0.69363 0.69841 0.70956 0.71550 Beta virt. eigenvalues -- 0.71941 0.74922 0.75530 0.77026 0.78565 Beta virt. eigenvalues -- 0.79997 0.80961 0.82614 0.84194 0.84480 Beta virt. eigenvalues -- 0.86604 0.86691 0.89351 0.90971 0.94527 Beta virt. eigenvalues -- 0.96108 1.02550 1.03418 1.05482 1.08185 Beta virt. eigenvalues -- 1.08972 1.10572 1.11257 1.14974 1.18565 Beta virt. eigenvalues -- 1.23335 1.27701 1.39381 1.44654 1.53361 Beta virt. eigenvalues -- 1.68588 1.79397 1.81095 1.98370 2.22196 Beta virt. eigenvalues -- 2.95265 Alpha Molecular Orbital Coefficients 83 84 85 86 87 O O O O O EIGENVALUES -- -0.27886 -0.27523 -0.25306 -0.22220 -0.17010 1 1 C 1S -0.00449 -0.00159 -0.00429 -0.00065 0.00545 2 2S 0.01138 0.00409 0.01032 0.00154 -0.01452 3 3S 0.01450 0.00600 -0.00299 0.01761 -0.04432 4 4PX 0.01354 0.00834 0.03040 -0.01937 -0.00233 5 4PY 0.00383 -0.00431 0.00731 -0.00016 -0.01136 6 4PZ -0.02940 -0.00890 -0.02798 -0.00279 0.01786 7 5PX -0.00407 -0.00167 -0.00686 -0.01213 -0.00792 8 5PY -0.00069 -0.00379 -0.00288 0.00071 -0.00416 9 5PZ -0.00263 -0.00048 -0.00806 0.00589 0.02490 10 2 C 1S 0.00369 0.00118 0.00541 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-0.00272 0.00910 0.00108 149 8D+1 -0.00549 -0.01242 -0.00603 0.01097 -0.00155 150 8D-1 0.00323 0.00606 -0.00098 0.00543 -0.00106 151 8D+2 -0.00508 0.00032 0.00268 -0.00377 -0.00313 152 8D-2 0.00475 0.00123 -0.00075 0.01501 -0.00019 153 16 Ag 1S 0.01081 0.00922 -0.00254 0.01309 -0.00044 154 2S 0.30396 0.14330 -0.04044 0.20292 0.00418 155 3S 0.19781 0.15527 -0.05609 0.35559 0.09269 156 4PX -0.01217 -0.01844 0.00004 -0.01565 -0.01084 157 4PY -0.00264 0.02099 -0.01051 0.06695 -0.01165 158 4PZ -0.00884 0.01584 -0.00374 0.02247 -0.00708 159 5PX 0.05097 0.04276 -0.00278 0.04674 0.01953 160 5PY -0.01896 -0.05028 0.02989 -0.16831 0.03311 161 5PZ 0.01642 -0.03795 0.00651 -0.05167 0.01971 162 6PX 0.01673 0.01458 0.02428 0.02029 0.02387 163 6PY -0.01934 -0.02785 0.03134 -0.09788 0.03621 164 6PZ -0.00633 -0.04014 0.01412 -0.01460 0.01661 165 7D 0 -0.00426 -0.01906 -0.00084 -0.01344 0.00115 166 7D+1 0.01252 -0.02284 0.00110 -0.00835 0.00453 167 7D-1 -0.01656 0.01390 -0.00468 0.02364 -0.00589 168 7D+2 0.02441 -0.00156 0.00979 -0.03826 0.01534 169 7D-2 -0.00556 -0.02558 0.00552 -0.03069 0.00033 170 8D 0 -0.00392 -0.00700 -0.00035 -0.00586 -0.00004 171 8D+1 0.00412 -0.00540 0.00140 -0.00417 0.00086 172 8D-1 -0.00453 0.00471 -0.00192 0.00944 -0.00205 173 8D+2 0.00725 -0.00038 0.00312 -0.01356 0.00583 174 8D-2 -0.00636 -0.01109 0.00167 -0.01183 -0.00038 175 17 Ag 1S 0.00078 -0.00193 0.00122 -0.01310 0.00328 176 2S 0.05902 -0.07906 0.05607 -0.29733 0.06183 177 3S 0.00047 -0.05835 0.03354 -0.16899 0.00133 178 4PX -0.02001 -0.03137 0.00235 -0.01102 -0.00757 179 4PY 0.03468 -0.01104 0.00091 -0.00961 -0.00007 180 4PZ 0.01238 -0.01324 0.00050 -0.02504 0.00920 181 5PX 0.04989 0.07271 -0.01211 0.02936 0.02699 182 5PY -0.06598 0.01968 -0.00027 0.03153 -0.00196 183 5PZ -0.01627 0.02127 0.00254 0.06396 -0.03812 184 6PX 0.00728 0.01614 -0.06117 0.01044 -0.03168 185 6PY 0.00166 -0.01168 0.06355 0.07867 0.04387 186 6PZ 0.01077 0.00183 0.06024 0.04213 0.03232 187 7D 0 0.01281 -0.01077 -0.00604 0.01202 0.00278 188 7D+1 0.03486 0.02432 0.00081 0.01242 -0.00281 189 7D-1 -0.01172 -0.02183 0.01159 -0.03741 0.00639 190 7D+2 0.03904 0.04287 -0.01066 0.03682 -0.00121 191 7D-2 0.03034 0.02393 -0.00134 0.00584 0.01388 192 8D 0 0.00343 -0.00185 -0.00111 0.00321 0.00077 193 8D+1 0.00859 0.00747 -0.00090 0.00312 0.00258 194 8D-1 -0.00142 -0.00803 0.00527 -0.01407 0.00290 195 8D+2 0.00862 0.01106 -0.00304 0.01094 -0.00082 196 8D-2 0.00855 0.00670 0.00028 0.00101 0.00263 197 18 Ag 1S -0.00297 0.00655 -0.00209 0.01149 -0.00309 198 2S -0.11531 0.13360 -0.04347 0.22030 -0.05074 199 3S -0.07518 0.13294 -0.12501 0.21953 -0.07127 200 4PX -0.00562 -0.00895 -0.00385 -0.00167 0.00162 201 4PY 0.00140 -0.01104 0.01071 -0.03986 0.00732 202 4PZ -0.00139 -0.01065 0.00707 -0.03777 0.01162 203 5PX 0.01309 0.01850 0.01849 0.00250 -0.00973 204 5PY -0.01107 0.03139 -0.01931 0.11535 -0.02227 205 5PZ -0.00535 0.03203 -0.01312 0.10703 -0.03464 206 6PX 0.00402 0.01572 0.02313 -0.00949 0.00459 207 6PY -0.00848 0.01555 -0.01789 0.05843 -0.03267 208 6PZ -0.00634 0.01412 -0.01310 0.08389 -0.04443 209 7D 0 0.00620 0.00061 -0.00250 0.00681 -0.00056 210 7D+1 0.01019 0.01372 -0.00378 0.00722 -0.00087 211 7D-1 0.00630 0.01371 -0.00723 0.04213 -0.00764 212 7D+2 0.00392 -0.00584 0.01334 -0.02500 -0.00235 213 7D-2 0.01399 0.01604 -0.00416 0.00554 0.00456 214 8D 0 0.00209 0.00015 0.00031 0.00184 -0.00164 215 8D+1 0.00286 0.00278 -0.00046 0.00065 0.00182 216 8D-1 -0.00085 0.00592 -0.00460 0.01488 -0.00171 217 8D+2 0.00215 -0.00332 0.00228 -0.00907 0.00066 218 8D-2 0.00360 0.00460 -0.00057 0.00213 0.00072 93 V EIGENVALUES -- -0.05137 1 1 C 1S 0.00307 2 2S -0.00654 3 3S -0.02585 4 4PX 0.02322 5 4PY -0.08918 6 4PZ 0.01813 7 5PX 0.02147 8 5PY -0.07877 9 5PZ 0.02476 10 2 C 1S -0.00074 11 2S 0.00249 12 3S -0.00250 13 4PX -0.01553 14 4PY 0.04837 15 4PZ -0.01604 16 5PX -0.01845 17 5PY 0.04997 18 5PZ -0.01924 19 3 C 1S -0.00151 20 2S 0.00250 21 3S 0.02946 22 4PX -0.00788 23 4PY 0.03345 24 4PZ -0.00782 25 5PX -0.00638 26 5PY 0.03809 27 5PZ -0.00099 28 4 C 1S 0.00029 29 2S 0.00023 30 3S -0.01166 31 4PX 0.02222 32 4PY -0.08878 33 4PZ -0.00101 34 5PX 0.03922 35 5PY -0.08660 36 5PZ -0.00955 37 5 C 1S 0.00298 38 2S -0.00701 39 3S -0.01942 40 4PX -0.00447 41 4PY 0.04268 42 4PZ 0.00262 43 5PX -0.01611 44 5PY 0.05285 45 5PZ -0.00372 46 6 N 1S -0.01070 47 2S 0.02370 48 3S 0.06548 49 4PX -0.00611 50 4PY 0.02500 51 4PZ -0.04220 52 5PX -0.00683 53 5PY 0.02025 54 5PZ -0.03365 55 7 H 1S 0.00108 56 2S -0.00263 57 8 H 1S -0.00358 58 2S 0.00782 59 9 H 1S -0.00217 60 2S -0.00242 61 10 H 1S -0.00415 62 2S 0.00083 63 11 H 1S -0.00226 64 2S -0.00374 65 12 Ag 1S -0.01034 66 2S -0.19420 67 3S -0.20587 68 4PX -0.00741 69 4PY -0.00218 70 4PZ -0.02853 71 5PX 0.01378 72 5PY 0.00905 73 5PZ 0.05423 74 6PX 0.00037 75 6PY 0.01412 76 6PZ 0.05341 77 7D 0 0.01726 78 7D+1 0.01682 79 7D-1 -0.01129 80 7D+2 -0.02559 81 7D-2 0.02363 82 8D 0 0.00036 83 8D+1 0.00703 84 8D-1 -0.00409 85 8D+2 -0.00596 86 8D-2 0.00558 87 13 Ag 1S 0.01476 88 2S 0.20121 89 3S 0.40048 90 4PX 0.07904 91 4PY -0.02369 92 4PZ 0.00816 93 5PX -0.19675 94 5PY 0.05778 95 5PZ -0.02576 96 6PX -0.16268 97 6PY 0.03698 98 6PZ -0.00050 99 7D 0 -0.00728 100 7D+1 0.00377 101 7D-1 0.00237 102 7D+2 0.03027 103 7D-2 -0.02253 104 8D 0 -0.00367 105 8D+1 0.00128 106 8D-1 0.00015 107 8D+2 0.01089 108 8D-2 -0.00795 109 14 Ag 1S -0.00861 110 2S -0.15960 111 3S -0.22078 112 4PX -0.03867 113 4PY 0.01763 114 4PZ 0.01551 115 5PX 0.08583 116 5PY -0.03932 117 5PZ -0.01791 118 6PX -0.00794 119 6PY 0.00594 120 6PZ -0.02599 121 7D 0 0.05356 122 7D+1 -0.03616 123 7D-1 0.01943 124 7D+2 -0.04215 125 7D-2 0.02674 126 8D 0 0.01155 127 8D+1 -0.01164 128 8D-1 0.00559 129 8D+2 -0.01070 130 8D-2 0.00617 131 15 Ag 1S 0.01575 132 2S 0.29462 133 3S 0.33516 134 4PX -0.03076 135 4PY 0.02100 136 4PZ 0.02190 137 5PX 0.05518 138 5PY -0.04741 139 5PZ -0.06516 140 6PX -0.14433 141 6PY 0.02770 142 6PZ -0.10016 143 7D 0 -0.01455 144 7D+1 0.02743 145 7D-1 -0.00458 146 7D+2 0.04679 147 7D-2 -0.01851 148 8D 0 -0.00425 149 8D+1 0.00948 150 8D-1 -0.00045 151 8D+2 0.01591 152 8D-2 -0.00540 153 16 Ag 1S -0.00951 154 2S -0.11899 155 3S -0.12671 156 4PX 0.06535 157 4PY -0.00750 158 4PZ 0.04637 159 5PX -0.17647 160 5PY 0.03304 161 5PZ -0.11572 162 6PX -0.12726 163 6PY 0.01613 164 6PZ -0.08524 165 7D 0 0.01726 166 7D+1 -0.03138 167 7D-1 0.03206 168 7D+2 -0.04017 169 7D-2 0.02835 170 8D 0 0.00601 171 8D+1 -0.00928 172 8D-1 0.01091 173 8D+2 -0.01302 174 8D-2 0.00939 175 17 Ag 1S -0.00757 176 2S -0.12581 177 3S -0.04814 178 4PX 0.03409 179 4PY -0.01429 180 4PZ 0.02306 181 5PX -0.08479 182 5PY 0.06238 183 5PZ -0.04183 184 6PX 0.02570 185 6PY -0.02754 186 6PZ -0.01944 187 7D 0 -0.02900 188 7D+1 -0.03194 189 7D-1 -0.03660 190 7D+2 0.00653 191 7D-2 -0.03959 192 8D 0 -0.00681 193 8D+1 -0.00767 194 8D-1 -0.01198 195 8D+2 0.00259 196 8D-2 -0.01013 197 18 Ag 1S 0.00503 198 2S 0.10123 199 3S 0.15581 200 4PX 0.01122 201 4PY -0.03136 202 4PZ -0.01237 203 5PX -0.03077 204 5PY 0.08914 205 5PZ 0.04158 206 6PX -0.03108 207 6PY 0.06178 208 6PZ 0.01878 209 7D 0 -0.01125 210 7D+1 -0.00877 211 7D-1 0.01507 212 7D+2 -0.02151 213 7D-2 -0.01299 214 8D 0 -0.00303 215 8D+1 -0.00272 216 8D-1 0.00465 217 8D+2 -0.00563 218 8D-2 -0.00308 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03891 2 2S -0.07623 0.19532 3 3S -0.08716 0.14814 0.14425 4 4PX 0.00621 -0.01211 0.02436 0.27700 5 4PY 0.00163 -0.00348 0.00635 0.01168 0.25166 6 4PZ -0.00128 0.00051 -0.02625 0.01844 0.01189 7 5PX 0.01821 -0.03561 -0.01095 0.05703 -0.00755 8 5PY 0.00605 -0.01306 -0.00563 -0.00685 0.07740 9 5PZ 0.00165 -0.01365 -0.02201 -0.00144 -0.00686 10 2 C 1S 0.00960 -0.01924 -0.00159 0.00426 -0.00500 11 2S -0.01889 0.03452 0.01248 -0.00865 0.00998 12 3S -0.00660 0.01954 0.00896 0.00869 0.01346 13 4PX -0.00774 0.01631 0.02390 0.02334 -0.04167 14 4PY 0.00390 -0.00826 0.00131 -0.04143 0.14978 15 4PZ 0.04792 -0.10115 -0.05467 0.03208 -0.03964 16 5PX -0.00782 0.01623 0.00132 -0.01794 -0.02334 17 5PY -0.00524 0.00851 0.00449 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212 7D+2 0.00507 -0.02418 -0.00753 -0.00130 0.00039 213 7D-2 0.02460 0.00258 0.00105 0.00082 -0.00245 214 8D 0 -0.00022 -0.00232 0.00427 0.21482 -0.00018 215 8D+1 0.00311 -0.00081 0.00087 -0.00032 0.21585 216 8D-1 0.00134 0.00709 0.00641 -0.00072 0.00035 217 8D+2 0.00147 -0.00689 -0.00212 -0.00037 -0.00052 218 8D-2 0.00707 0.00072 0.00031 -0.00005 -0.00100 211 212 213 214 215 211 7D-1 0.74390 212 7D+2 0.00564 0.74707 213 7D-2 0.00002 -0.00033 0.74901 214 8D 0 -0.00034 -0.00059 0.00001 0.06160 215 8D+1 -0.00020 0.00003 -0.00109 -0.00015 0.06207 216 8D-1 0.21120 0.00316 -0.00123 -0.00018 0.00012 217 8D+2 0.00298 0.21352 0.00033 -0.00016 -0.00017 218 8D-2 -0.00064 0.00004 0.21471 -0.00009 -0.00039 216 217 218 216 8D-1 0.06003 217 8D+2 0.00127 0.06106 218 8D-2 -0.00052 0.00013 0.06159 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03887 2 2S -0.07615 0.19513 3 3S -0.08683 0.14740 0.14160 4 4PX 0.00611 -0.01189 0.02549 0.27652 5 4PY 0.00172 -0.00369 0.00559 0.01208 0.25099 6 4PZ -0.00140 0.00077 -0.02494 0.01799 0.01224 7 5PX 0.01815 -0.03548 -0.01022 0.05675 -0.00744 8 5PY 0.00605 -0.01306 -0.00567 -0.00683 0.07725 9 5PZ 0.00166 -0.01365 -0.02138 -0.00131 -0.00682 10 2 C 1S 0.00961 -0.01926 -0.00174 0.00432 -0.00504 11 2S -0.01892 0.03457 0.01282 -0.00874 0.01006 12 3S -0.00674 0.01984 0.00990 0.00809 0.01378 13 4PX -0.00775 0.01635 0.02409 0.02326 -0.04160 14 4PY 0.00393 -0.00834 0.00083 -0.04127 0.14966 15 4PZ 0.04797 -0.10125 -0.05526 0.03230 -0.03977 16 5PX -0.00787 0.01635 0.00168 -0.01815 -0.02315 17 5PY -0.00519 0.00841 0.00407 -0.02202 0.05079 18 5PZ -0.02020 0.02430 0.02508 0.01730 -0.00120 19 3 C 1S -0.00180 0.00305 0.00987 0.00139 0.00167 20 2S 0.00321 -0.00711 -0.01710 -0.00291 -0.00413 21 3S 0.01018 -0.01561 -0.01970 -0.01959 -0.00821 22 4PX -0.00347 0.01092 -0.02933 0.00931 0.00384 23 4PY -0.00212 0.00589 -0.00430 0.00118 0.00649 24 4PZ -0.00770 0.01846 0.03806 -0.00203 0.00309 25 5PX -0.01816 0.02631 0.01867 0.01262 0.01106 26 5PY -0.00523 0.00761 0.00539 0.00664 -0.00110 27 5PZ 0.00405 -0.00569 -0.00358 0.00622 0.00160 28 4 C 1S -0.00203 0.00361 0.01364 0.00415 0.00169 29 2S 0.00376 -0.00862 -0.01997 -0.01059 -0.00412 30 3S 0.01565 -0.02958 -0.03656 -0.03740 -0.01566 31 4PX -0.00411 0.00887 0.04721 -0.00848 0.03298 32 4PY -0.00176 0.00438 0.01317 0.03244 -0.09190 33 4PZ -0.00316 0.01128 -0.01210 0.01682 0.01732 34 5PX -0.00105 0.00257 -0.00931 -0.03670 0.00752 35 5PY 0.00067 -0.00030 -0.00420 0.00226 -0.04540 36 5PZ 0.00744 -0.00849 -0.00962 -0.00673 0.00209 37 5 C 1S -0.00165 0.00359 0.01062 0.01016 0.00304 38 2S 0.00356 -0.01027 -0.01773 -0.02413 -0.00773 39 3S 0.01065 -0.01743 -0.03468 -0.06322 -0.01678 40 4PX -0.01052 0.02617 0.06386 0.04241 0.02639 41 4PY -0.00365 0.00866 0.02422 0.02983 -0.03649 42 4PZ -0.00220 0.00246 0.02952 0.01423 0.01112 43 5PX -0.00495 0.00381 0.01972 0.02592 0.01255 44 5PY -0.00154 0.00192 0.00851 0.02348 -0.02060 45 5PZ 0.00105 0.00352 0.01728 0.04431 0.01574 46 6 N 1S 0.00689 -0.01186 0.00222 -0.03335 -0.00854 47 2S -0.01203 0.02061 -0.00285 0.07445 0.01918 48 3S -0.00695 0.00723 -0.00906 0.04488 0.01288 49 4PX 0.04067 -0.08763 -0.12437 -0.16203 -0.08812 50 4PY 0.00955 -0.02056 -0.03352 -0.08607 0.13004 51 4PZ -0.02460 0.05385 0.03847 0.10977 0.00861 52 5PX 0.00042 -0.00033 0.01566 0.02639 -0.01310 53 5PY -0.00168 0.00376 0.00886 -0.00731 0.05587 54 5PZ -0.01339 0.02852 0.02548 0.02635 -0.00435 55 7 H 1S -0.00377 0.00892 0.01552 -0.00280 0.00186 56 2S -0.00762 0.01493 0.02014 -0.00498 0.00363 57 8 H 1S -0.03416 0.07290 0.04681 -0.11360 -0.04823 58 2S -0.00083 0.00579 -0.00351 -0.07171 -0.03202 59 9 H 1S 0.00663 -0.01614 -0.01932 0.01161 0.00131 60 2S 0.00859 -0.01556 -0.02307 0.00320 -0.00350 61 10 H 1S -0.00058 0.00222 0.00665 0.00010 0.00031 62 2S -0.00344 0.00593 0.01660 0.01984 0.00552 63 11 H 1S -0.00514 0.01244 0.01955 0.02383 0.00589 64 2S -0.00320 0.01407 0.01694 0.03650 0.01079 65 12 Ag 1S -0.00045 0.00083 -0.00065 -0.00078 0.00016 66 2S 0.00499 -0.01312 -0.02037 -0.01395 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0.00000 0.00000 0.00000 0.00000 213 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 214 8D 0 0.00000 0.00000 0.00000 0.18198 0.00000 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.18284 216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 7D-1 1.48815 212 7D+2 0.00000 1.49449 213 7D-2 0.00000 0.00000 1.49819 214 8D 0 0.00000 0.00000 0.00000 0.12306 215 8D+1 0.00000 0.00000 0.00000 0.00000 0.12400 216 8D-1 0.17893 0.00000 0.00000 0.00000 0.00000 217 8D+2 0.00000 0.18087 0.00000 0.00000 0.00000 218 8D-2 0.00000 0.00000 0.18187 0.00000 0.00000 216 217 218 216 8D-1 0.11993 217 8D+2 0.00000 0.12198 218 8D-2 0.00000 0.00000 0.12303 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99813 0.99907 0.99907 0.00000 2 2S 0.76046 0.38035 0.38011 0.00024 3 3S 0.48021 0.24023 0.23998 0.00025 4 4PX 0.87909 0.43980 0.43929 0.00051 5 4PY 0.75830 0.37953 0.37877 0.00076 6 4PZ 0.94411 0.47228 0.47183 0.00045 7 5PX 0.10513 0.05247 0.05265 -0.00018 8 5PY 0.19972 0.09990 0.09982 0.00008 9 5PZ 0.04553 0.02234 0.02319 -0.00086 10 2 C 1S 1.99818 0.99909 0.99909 0.00000 11 2S 0.74799 0.37400 0.37400 0.00000 12 3S 0.51100 0.25545 0.25555 -0.00010 13 4PX 0.93590 0.46793 0.46798 -0.00005 14 4PY 0.76922 0.38444 0.38478 -0.00034 15 4PZ 0.91878 0.45937 0.45941 -0.00004 16 5PX 0.11720 0.05862 0.05858 0.00004 17 5PY 0.22136 0.11062 0.11075 -0.00013 18 5PZ -0.03804 -0.01908 -0.01896 -0.00013 19 3 C 1S 1.99818 0.99909 0.99909 0.00000 20 2S 0.75562 0.37784 0.37778 0.00005 21 3S 0.50572 0.25293 0.25279 0.00015 22 4PX 0.90761 0.45385 0.45376 0.00009 23 4PY 0.72911 0.36512 0.36398 0.00114 24 4PZ 0.95890 0.47949 0.47942 0.00007 25 5PX -0.03128 -0.01563 -0.01565 0.00003 26 5PY 0.19964 0.10001 0.09963 0.00039 27 5PZ 0.14644 0.07323 0.07321 0.00002 28 4 C 1S 1.99820 0.99910 0.99910 0.00000 29 2S 0.74946 0.37471 0.37475 -0.00004 30 3S 0.51922 0.25957 0.25965 -0.00009 31 4PX 0.93186 0.46589 0.46598 -0.00009 32 4PY 0.76390 0.38172 0.38218 -0.00045 33 4PZ 0.92649 0.46324 0.46325 0.00000 34 5PX 0.06291 0.03143 0.03148 -0.00005 35 5PY 0.22585 0.11283 0.11302 -0.00019 36 5PZ -0.00157 -0.00081 -0.00076 -0.00005 37 5 C 1S 1.99816 0.99908 0.99908 0.00000 38 2S 0.76388 0.38218 0.38169 0.00049 39 3S 0.49584 0.24790 0.24794 -0.00004 40 4PX 0.91446 0.45778 0.45668 0.00110 41 4PY 0.73292 0.36686 0.36606 0.00080 42 4PZ 0.92804 0.46418 0.46386 0.00033 43 5PX 0.10522 0.05232 0.05290 -0.00058 44 5PY 0.17851 0.08934 0.08917 0.00017 45 5PZ 0.03020 0.01444 0.01576 -0.00132 46 6 N 1S 1.99873 0.99937 0.99937 0.00000 47 2S 0.85543 0.42753 0.42790 -0.00037 48 3S 0.75459 0.37722 0.37737 -0.00015 49 4PX 0.95931 0.47955 0.47976 -0.00021 50 4PY 0.89271 0.44603 0.44668 -0.00065 51 4PZ 1.12759 0.56319 0.56440 -0.00121 52 5PX -0.03209 -0.01565 -0.01644 0.00079 53 5PY 0.31306 0.15641 0.15665 -0.00025 54 5PZ 0.35220 0.17622 0.17598 0.00024 55 7 H 1S 0.52028 0.26012 0.26016 -0.00004 56 2S 0.23302 0.11647 0.11655 -0.00008 57 8 H 1S 0.52243 0.26123 0.26120 0.00003 58 2S 0.23054 0.11533 0.11521 0.00012 59 9 H 1S 0.51896 0.25948 0.25948 0.00000 60 2S 0.24119 0.12060 0.12059 0.00002 61 10 H 1S 0.51670 0.25835 0.25834 0.00001 62 2S 0.23295 0.11650 0.11645 0.00005 63 11 H 1S 0.51354 0.25672 0.25682 -0.00009 64 2S 0.20959 0.10501 0.10458 0.00043 65 12 Ag 1S 1.98535 0.99266 0.99268 -0.00002 66 2S 0.57233 0.28583 0.28650 -0.00067 67 3S 0.02388 0.00083 0.02305 -0.02222 68 4PX 1.99825 0.99920 0.99904 0.00016 69 4PY 1.99801 0.99901 0.99899 0.00002 70 4PZ 1.99950 0.99975 0.99975 -0.00001 71 5PX 0.14066 0.10011 0.04056 0.05955 72 5PY 0.03759 0.02148 0.01611 0.00537 73 5PZ 0.15419 0.07570 0.07848 -0.00278 74 6PX 0.02833 0.01094 0.01739 -0.00645 75 6PY 0.00800 0.00378 0.00422 -0.00044 76 6PZ -0.03856 -0.02095 -0.01761 -0.00334 77 7D 0 1.64844 0.82343 0.82501 -0.00158 78 7D+1 1.67951 0.84353 0.83598 0.00756 79 7D-1 1.68673 0.84378 0.84295 0.00083 80 7D+2 1.68983 0.84448 0.84535 -0.00088 81 7D-2 1.69206 0.84554 0.84653 -0.00099 82 8D 0 0.28933 0.14482 0.14451 0.00031 83 8D+1 0.29542 0.14674 0.14868 -0.00194 84 8D-1 0.29410 0.14691 0.14719 -0.00027 85 8D+2 0.29512 0.14785 0.14727 0.00058 86 8D-2 0.29681 0.14872 0.14809 0.00063 87 13 Ag 1S 1.98864 0.99431 0.99433 -0.00002 88 2S 0.76246 0.51773 0.24473 0.27300 89 3S 0.35602 0.28354 0.07248 0.21106 90 4PX 1.99777 0.99879 0.99898 -0.00019 91 4PY 1.99777 0.99881 0.99896 -0.00015 92 4PZ 1.99765 0.99876 0.99889 -0.00013 93 5PX 0.06930 0.04073 0.02857 0.01217 94 5PY 0.01790 0.00965 0.00825 0.00140 95 5PZ 0.01776 0.00963 0.00813 0.00151 96 6PX 0.00015 0.00287 -0.00272 0.00560 97 6PY -0.00079 -0.00026 -0.00052 0.00026 98 6PZ -0.00184 -0.00112 -0.00072 -0.00040 99 7D 0 1.68656 0.84162 0.84494 -0.00332 100 7D+1 1.66853 0.83241 0.83611 -0.00370 101 7D-1 1.68858 0.84232 0.84626 -0.00395 102 7D+2 1.68323 0.83977 0.84347 -0.00370 103 7D-2 1.68362 0.83985 0.84376 -0.00391 104 8D 0 0.30507 0.15449 0.15058 0.00391 105 8D+1 0.30156 0.15288 0.14867 0.00421 106 8D-1 0.30506 0.15452 0.15053 0.00399 107 8D+2 0.30179 0.15285 0.14895 0.00390 108 8D-2 0.30344 0.15373 0.14970 0.00403 109 14 Ag 1S 1.98661 0.99330 0.99331 -0.00001 110 2S 0.72243 0.37578 0.34665 0.02913 111 3S 0.09605 0.04302 0.05303 -0.01001 112 4PX 1.99805 0.99911 0.99894 0.00018 113 4PY 1.99792 0.99895 0.99896 -0.00001 114 4PZ 1.99761 0.99881 0.99880 0.00001 115 5PX 0.15333 0.11056 0.04277 0.06779 116 5PY 0.03451 0.02020 0.01431 0.00589 117 5PZ 0.03930 0.02059 0.01871 0.00187 118 6PX -0.01030 -0.01312 0.00283 -0.01595 119 6PY -0.00243 -0.00281 0.00038 -0.00319 120 6PZ -0.00574 -0.00331 -0.00243 -0.00088 121 7D 0 1.66700 0.83367 0.83333 0.00034 122 7D+1 1.67525 0.83908 0.83617 0.00292 123 7D-1 1.68776 0.84360 0.84416 -0.00056 124 7D+2 1.68460 0.84163 0.84297 -0.00133 125 7D-2 1.68794 0.84355 0.84439 -0.00083 126 8D 0 0.29955 0.15000 0.14955 0.00045 127 8D+1 0.29806 0.14895 0.14911 -0.00016 128 8D-1 0.30053 0.15054 0.15000 0.00054 129 8D+2 0.29785 0.14948 0.14837 0.00111 130 8D-2 0.29895 0.15001 0.14894 0.00107 131 15 Ag 1S 1.98627 0.99313 0.99314 -0.00002 132 2S 0.75192 0.39196 0.35996 0.03201 133 3S 0.05245 0.01672 0.03573 -0.01902 134 4PX 1.99835 0.99926 0.99909 0.00016 135 4PY 1.99795 0.99897 0.99898 -0.00001 136 4PZ 1.99799 0.99900 0.99899 0.00001 137 5PX 0.18961 0.12292 0.06669 0.05622 138 5PY 0.05355 0.03056 0.02299 0.00757 139 5PZ 0.06408 0.03634 0.02774 0.00860 140 6PX 0.07768 0.03136 0.04632 -0.01496 141 6PY -0.00318 -0.00512 0.00194 -0.00706 142 6PZ 0.00997 0.00611 0.00386 0.00225 143 7D 0 1.68302 0.84144 0.84159 -0.00015 144 7D+1 1.66417 0.83091 0.83326 -0.00234 145 7D-1 1.68803 0.84356 0.84447 -0.00091 146 7D+2 1.67896 0.83863 0.84034 -0.00171 147 7D-2 1.67301 0.83564 0.83736 -0.00172 148 8D 0 0.30102 0.15086 0.15015 0.00071 149 8D+1 0.29867 0.14986 0.14880 0.00106 150 8D-1 0.29748 0.14914 0.14834 0.00079 151 8D+2 0.29969 0.15053 0.14916 0.00137 152 8D-2 0.29943 0.15047 0.14895 0.00152 153 16 Ag 1S 1.98799 0.99399 0.99400 -0.00002 154 2S 0.76568 0.46097 0.30471 0.15626 155 3S 0.27736 0.19592 0.08144 0.11448 156 4PX 1.99763 0.99876 0.99888 -0.00012 157 4PY 1.99770 0.99881 0.99889 -0.00008 158 4PZ 1.99774 0.99883 0.99891 -0.00008 159 5PX 0.03955 0.02126 0.01829 0.00297 160 5PY 0.03813 0.01985 0.01828 0.00156 161 5PZ 0.02539 0.01342 0.01196 0.00146 162 6PX 0.00250 0.00272 -0.00023 0.00295 163 6PY 0.00337 0.00304 0.00033 0.00271 164 6PZ -0.00007 -0.00063 0.00056 -0.00119 165 7D 0 1.68776 0.84264 0.84512 -0.00248 166 7D+1 1.68519 0.84149 0.84369 -0.00220 167 7D-1 1.68191 0.83987 0.84204 -0.00217 168 7D+2 1.67467 0.83641 0.83825 -0.00184 169 7D-2 1.68008 0.83868 0.84140 -0.00271 170 8D 0 0.30289 0.15262 0.15027 0.00235 171 8D+1 0.30339 0.15286 0.15053 0.00233 172 8D-1 0.30178 0.15203 0.14975 0.00228 173 8D+2 0.30235 0.15231 0.15004 0.00227 174 8D-2 0.30313 0.15277 0.15036 0.00240 175 17 Ag 1S 1.98627 0.99313 0.99314 -0.00001 176 2S 0.73504 0.36776 0.36728 0.00048 177 3S 0.12994 0.05972 0.07022 -0.01050 178 4PX 1.99787 0.99894 0.99893 0.00001 179 4PY 1.99812 0.99909 0.99903 0.00006 180 4PZ 1.99803 0.99901 0.99902 0.00000 181 5PX 0.03973 0.02380 0.01593 0.00787 182 5PY 0.15407 0.08586 0.06821 0.01765 183 5PZ 0.09665 0.04801 0.04864 -0.00064 184 6PX 0.00637 0.00497 0.00140 0.00356 185 6PY 0.00639 -0.00163 0.00802 -0.00965 186 6PZ 0.01615 0.00650 0.00965 -0.00315 187 7D 0 1.68470 0.84232 0.84238 -0.00006 188 7D+1 1.68229 0.84158 0.84071 0.00086 189 7D-1 1.67180 0.83584 0.83596 -0.00012 190 7D+2 1.67512 0.83814 0.83698 0.00116 191 7D-2 1.67947 0.83983 0.83964 0.00019 192 8D 0 0.30165 0.15085 0.15080 0.00005 193 8D+1 0.29918 0.14952 0.14966 -0.00015 194 8D-1 0.29981 0.14997 0.14984 0.00012 195 8D+2 0.30213 0.15099 0.15113 -0.00014 196 8D-2 0.30050 0.15030 0.15020 0.00010 197 18 Ag 1S 1.98790 0.99395 0.99395 0.00000 198 2S 0.84424 0.42969 0.41455 0.01515 199 3S 0.38566 0.19871 0.18695 0.01176 200 4PX 1.99768 0.99884 0.99884 -0.00001 201 4PY 1.99747 0.99873 0.99874 -0.00001 202 4PZ 1.99756 0.99878 0.99878 -0.00001 203 5PX 0.01275 0.00674 0.00601 0.00073 204 5PY 0.02250 0.01118 0.01133 -0.00015 205 5PZ 0.01281 0.00643 0.00638 0.00006 206 6PX 0.00120 0.00067 0.00053 0.00013 207 6PY 0.00371 0.00229 0.00142 0.00087 208 6PZ 0.00207 0.00090 0.00116 -0.00026 209 7D 0 1.68296 0.84138 0.84158 -0.00021 210 7D+1 1.68569 0.84276 0.84293 -0.00017 211 7D-1 1.67173 0.83573 0.83600 -0.00027 212 7D+2 1.67822 0.83898 0.83924 -0.00026 213 7D-2 1.68167 0.84079 0.84088 -0.00009 214 8D 0 0.30882 0.15452 0.15430 0.00022 215 8D+1 0.30915 0.15469 0.15446 0.00022 216 8D-1 0.30571 0.15297 0.15274 0.00023 217 8D+2 0.30761 0.15392 0.15369 0.00023 218 8D-2 0.30899 0.15460 0.15439 0.00021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242360 0.462727 -0.070713 -0.021478 -0.183291 0.432335 2 C 0.462727 5.068366 0.519519 -0.051657 -0.021670 -0.048673 3 C -0.070713 0.519519 5.016592 0.514481 -0.067632 -0.033559 4 C -0.021478 -0.051657 0.514481 5.054201 0.454829 -0.044520 5 C -0.183291 -0.021670 -0.067632 0.454829 5.288080 0.410147 6 N 0.432335 -0.048673 -0.033559 -0.044520 0.410147 6.453113 7 H 0.003980 -0.026381 0.326114 -0.023905 0.004370 -0.000160 8 H 0.329526 -0.041370 0.004799 -0.000782 0.005033 -0.024553 9 H -0.018347 0.317185 -0.017813 0.003544 0.000686 0.003484 10 H 0.000684 0.003876 -0.023269 0.319618 -0.018635 0.003530 11 H 0.004036 -0.000682 0.005218 -0.034059 0.319288 -0.024449 12 Ag -0.006226 -0.001298 -0.003979 0.001556 -0.015761 0.092312 13 Ag -0.001851 0.001251 -0.000215 0.000458 -0.002670 0.003904 14 Ag 0.000350 -0.000108 -0.000111 -0.000248 0.000561 -0.005520 15 Ag -0.003217 0.000553 0.000392 0.000791 0.005665 0.005540 16 Ag 0.000040 0.000041 -0.000048 -0.000024 -0.000255 0.000435 17 Ag 0.000279 -0.000352 -0.000241 -0.000473 -0.013224 -0.002320 18 Ag -0.000523 0.000271 0.000412 0.003975 -0.018290 0.000483 7 8 9 10 11 12 1 C 0.003980 0.329526 -0.018347 0.000684 0.004036 -0.006226 2 C -0.026381 -0.041370 0.317185 0.003876 -0.000682 -0.001298 3 C 0.326114 0.004799 -0.017813 -0.023269 0.005218 -0.003979 4 C -0.023905 -0.000782 0.003544 0.319618 -0.034059 0.001556 5 C 0.004370 0.005033 0.000686 -0.018635 0.319288 -0.015761 6 N -0.000160 -0.024553 0.003484 0.003530 -0.024449 0.092312 7 H 0.471911 -0.000068 -0.001573 -0.001659 -0.000056 0.000774 8 H -0.000068 0.472148 0.001080 0.000002 -0.000092 0.011262 9 H -0.001573 0.001080 0.470446 -0.000086 0.000002 0.001739 10 H -0.001659 0.000002 -0.000086 0.458816 0.000599 -0.000269 11 H -0.000056 -0.000092 0.000002 0.000599 0.425735 0.002856 12 Ag 0.000774 0.011262 0.001739 -0.000269 0.002856 18.458463 13 Ag 0.000015 -0.003445 -0.000286 0.000022 0.000184 0.063106 14 Ag 0.000010 -0.000830 0.000015 0.000014 0.000348 0.086597 15 Ag -0.000090 0.000080 0.000132 -0.000012 -0.003253 0.049860 16 Ag 0.000006 -0.000035 -0.000001 0.000128 -0.000096 0.012719 17 Ag -0.000073 0.000162 0.000001 0.002956 0.012728 0.016650 18 Ag 0.000075 0.000046 -0.000054 0.003334 0.014818 0.004532 13 14 15 16 17 18 1 C -0.001851 0.000350 -0.003217 0.000040 0.000279 -0.000523 2 C 0.001251 -0.000108 0.000553 0.000041 -0.000352 0.000271 3 C -0.000215 -0.000111 0.000392 -0.000048 -0.000241 0.000412 4 C 0.000458 -0.000248 0.000791 -0.000024 -0.000473 0.003975 5 C -0.002670 0.000561 0.005665 -0.000255 -0.013224 -0.018290 6 N 0.003904 -0.005520 0.005540 0.000435 -0.002320 0.000483 7 H 0.000015 0.000010 -0.000090 0.000006 -0.000073 0.000075 8 H -0.003445 -0.000830 0.000080 -0.000035 0.000162 0.000046 9 H -0.000286 0.000015 0.000132 -0.000001 0.000001 -0.000054 10 H 0.000022 0.000014 -0.000012 0.000128 0.002956 0.003334 11 H 0.000184 0.000348 -0.003253 -0.000096 0.012728 0.014818 12 Ag 0.063106 0.086597 0.049860 0.012719 0.016650 0.004532 13 Ag 18.968707 0.069401 0.033472 0.001960 -0.003987 0.000191 14 Ag 0.069401 18.635852 0.111164 -0.004017 0.011673 -0.000329 15 Ag 0.033472 0.111164 18.704677 0.116737 0.025723 0.011908 16 Ag 0.001960 -0.004017 0.116737 18.835483 0.095890 -0.002858 17 Ag -0.003987 0.011673 0.025723 0.095890 18.686651 0.229252 18 Ag 0.000191 -0.000329 0.011908 -0.002858 0.229252 18.958840 Mulliken atomic charges: 1 1 C -0.170670 2 C -0.181597 3 C -0.169948 4 C -0.176305 5 C -0.147230 6 N -0.221530 7 H 0.246709 8 H 0.247035 9 H 0.239846 10 H 0.250351 11 H 0.276877 12 Ag 0.225107 13 Ag -0.130219 14 Ag 0.095179 15 Ag -0.060122 16 Ag -0.056104 17 Ag -0.061295 18 Ag -0.206083 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076364 2 C 0.058249 3 C 0.076761 4 C 0.074046 5 C 0.129647 6 N -0.221530 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.225107 13 Ag -0.130219 14 Ag 0.095179 15 Ag -0.060122 16 Ag -0.056104 17 Ag -0.061295 18 Ag -0.206083 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006474 -0.001085 0.000015 -0.000011 0.000002 -0.000836 2 C -0.001085 0.000278 -0.000413 0.000036 0.000018 0.000100 3 C 0.000015 -0.000413 0.002345 0.000080 -0.000087 0.000051 4 C -0.000011 0.000036 0.000080 -0.001270 -0.000273 0.000127 5 C 0.000002 0.000018 -0.000087 -0.000273 0.008435 -0.000860 6 N -0.000836 0.000100 0.000051 0.000127 -0.000860 -0.004427 7 H -0.000005 -0.000008 -0.000009 -0.000021 0.000008 0.000000 8 H -0.000683 0.000082 -0.000021 0.000000 0.000027 0.000201 9 H -0.000034 0.000061 -0.000005 -0.000001 -0.000002 -0.000004 10 H -0.000003 -0.000006 0.000003 0.000071 -0.000099 0.000002 11 H 0.000000 -0.000010 0.000001 0.000052 -0.000963 0.000128 12 Ag -0.000005 -0.000020 0.000043 0.000136 -0.003964 0.003627 13 Ag -0.002842 0.000221 -0.000029 -0.000041 0.000639 -0.000037 14 Ag 0.000419 -0.000044 0.000011 0.000019 -0.000346 0.000324 15 Ag -0.000262 0.000085 -0.000042 -0.000005 0.000368 -0.000411 16 Ag 0.000015 0.000000 -0.000005 -0.000015 0.000272 -0.000020 17 Ag 0.000094 -0.000018 -0.000008 0.000068 -0.000782 0.000137 18 Ag 0.000003 -0.000021 0.000000 0.000088 -0.001448 0.000087 7 8 9 10 11 12 1 C -0.000005 -0.000683 -0.000034 -0.000003 0.000000 -0.000005 2 C -0.000008 0.000082 0.000061 -0.000006 -0.000010 -0.000020 3 C -0.000009 -0.000021 -0.000005 0.000003 0.000001 0.000043 4 C -0.000021 0.000000 -0.000001 0.000071 0.000052 0.000136 5 C 0.000008 0.000027 -0.000002 -0.000099 -0.000963 -0.003964 6 N 0.000000 0.000201 -0.000004 0.000002 0.000128 0.003627 7 H -0.000086 0.000000 0.000000 0.000003 0.000000 -0.000002 8 H 0.000000 -0.000156 -0.000003 0.000000 -0.000001 -0.000276 9 H 0.000000 -0.000003 0.000008 0.000000 0.000000 -0.000020 10 H 0.000003 0.000000 0.000000 0.000015 0.000011 0.000023 11 H 0.000000 -0.000001 0.000000 0.000011 -0.000135 0.000541 12 Ag -0.000002 -0.000276 -0.000020 0.000023 0.000541 0.028373 13 Ag 0.000000 0.001063 0.000019 0.000002 -0.000043 -0.024476 14 Ag 0.000000 -0.000138 -0.000002 0.000000 0.000031 0.009483 15 Ag -0.000001 0.000081 0.000004 -0.000015 -0.000013 0.020466 16 Ag 0.000000 -0.000001 0.000000 -0.000002 -0.000078 -0.006369 17 Ag -0.000001 -0.000020 -0.000001 -0.000024 0.000222 0.003049 18 Ag 0.000003 -0.000003 0.000000 0.000079 0.000598 0.002818 13 14 15 16 17 18 1 C -0.002842 0.000419 -0.000262 0.000015 0.000094 0.000003 2 C 0.000221 -0.000044 0.000085 0.000000 -0.000018 -0.000021 3 C -0.000029 0.000011 -0.000042 -0.000005 -0.000008 0.000000 4 C -0.000041 0.000019 -0.000005 -0.000015 0.000068 0.000088 5 C 0.000639 -0.000346 0.000368 0.000272 -0.000782 -0.001448 6 N -0.000037 0.000324 -0.000411 -0.000020 0.000137 0.000087 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000003 8 H 0.001063 -0.000138 0.000081 -0.000001 -0.000020 -0.000003 9 H 0.000019 -0.000002 0.000004 0.000000 -0.000001 0.000000 10 H 0.000002 0.000000 -0.000015 -0.000002 -0.000024 0.000079 11 H -0.000043 0.000031 -0.000013 -0.000078 0.000222 0.000598 12 Ag -0.024476 0.009483 0.020466 -0.006369 0.003049 0.002818 13 Ag 0.591628 -0.055966 -0.003063 0.000948 -0.002192 -0.000289 14 Ag -0.055966 0.079070 0.048915 -0.006954 0.003098 0.000451 15 Ag -0.003063 0.048915 0.024949 -0.020627 -0.005807 -0.000245 16 Ag 0.000948 -0.006954 -0.020627 0.309479 0.008876 -0.004368 17 Ag -0.002192 0.003098 -0.005807 0.008876 0.001874 -0.000860 18 Ag -0.000289 0.000451 -0.000245 -0.004368 -0.000860 0.031474 Mulliken atomic spin densities: 1 1 C 0.001255 2 C -0.000745 3 C 0.001928 4 C -0.000960 5 C 0.000945 6 N -0.001811 7 H -0.000121 8 H 0.000152 9 H 0.000018 10 H 0.000058 11 H 0.000340 12 Ag 0.033427 13 Ag 0.505542 14 Ag 0.078371 15 Ag 0.064378 16 Ag 0.281151 17 Ag 0.007706 18 Ag 0.028366 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.091193 2 C -0.081770 3 C 0.099807 4 C -0.138548 5 C 0.065414 6 N -0.313705 7 H 0.050430 8 H 0.068964 9 H 0.052263 10 H 0.080300 11 H 0.060962 12 Ag 0.328258 13 Ag -0.159900 14 Ag 0.130319 15 Ag -0.091724 16 Ag -0.117046 17 Ag 0.076418 18 Ag -0.201637 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160157 2 C -0.029507 3 C 0.150238 4 C -0.058247 5 C 0.126376 6 N -0.313705 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.328258 13 Ag -0.159900 14 Ag 0.130319 15 Ag -0.091724 16 Ag -0.117046 17 Ag 0.076418 18 Ag -0.201637 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 21979.9006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4878 Y= -1.3772 Z= 3.0277 Tot= 6.4171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -217.5533 YY= -180.2445 ZZ= -165.4539 XY= -11.8323 XZ= 11.0136 YZ= 6.5519 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.8027 YY= 7.5061 ZZ= 22.2966 XY= -11.8323 XZ= 11.0136 YZ= 6.5519 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2418.9041 YYY= -142.5085 ZZZ= 1351.4284 XYY= -721.2288 XXY= -148.5961 XXZ= 535.5592 XZZ= -688.6920 YZZ= -52.0865 YYZ= 479.6377 XYZ= 37.6296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26012.9930 YYYY= -1829.4999 ZZZZ=-12005.6075 XXXY= -1267.7720 XXXZ= 5751.2935 YYYX= -460.9775 YYYZ= -307.4878 ZZZX= 5230.6021 ZZZY= -249.4583 XXYY= -4353.2372 XXZZ= -6156.1291 YYZZ= -2454.3395 XXYZ= 156.3991 YYXZ= 1831.9903 ZZXY= -192.9219 N-N= 1.766807523277D+03 E-N=-6.302703858341D+03 KE= 6.246189078525D+02 Orbital energies and kinetic energies (alpha): 1 2 83 O -0.27886 3.49693 84 O -0.27523 3.44305 85 O -0.25306 0.97277 86 O -0.22220 0.59146 87 O -0.17010 0.50805 88 O -0.15793 0.50337 89 V -0.08855 0.60239 90 V -0.07658 1.46359 91 V -0.06735 0.53173 92 V -0.05873 0.51020 93 V -0.05423 1.34793 Orbital energies and kinetic energies (beta): 1 2 83 O -0.27858 3.49793 84 O -0.27482 3.45677 85 O -0.24682 0.86985 86 O -0.21531 0.59444 87 O -0.16498 0.47403 88 V -0.12079 0.51862 89 V -0.08512 0.59799 90 V -0.07623 1.48358 91 V -0.06354 0.51337 92 V -0.05422 1.31705 93 V -0.05137 0.49597 Total kinetic energy from orbitals= 6.246189078525D+02 Exact polarizability: 651.674 -40.060 361.732 120.493 97.380 437.460 Approx polarizability:1201.791-119.637 700.661 237.354 203.891 772.599 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00166 1.86384 0.66507 0.62171 2 C(13) 0.00013 0.14146 0.05048 0.04719 3 C(13) 0.00028 0.31394 0.11202 0.10472 4 C(13) -0.00023 -0.25753 -0.09189 -0.08590 5 C(13) 0.00277 3.11088 1.11004 1.03768 6 N(14) -0.00361 -1.16564 -0.41593 -0.38882 7 H(1) -0.00003 -0.13363 -0.04768 -0.04457 8 H(1) 0.00005 0.21784 0.07773 0.07266 9 H(1) 0.00000 0.00254 0.00091 0.00085 10 H(1) 0.00000 0.02125 0.00758 0.00709 11 H(1) -0.00006 -0.25537 -0.09112 -0.08518 12 Ag(107 0.00000 0.00006 0.00002 0.00002 13 Ag(107 0.00005 -0.00922 -0.00329 -0.00307 14 Ag(107 0.00000 -0.00054 -0.00019 -0.00018 15 Ag(107 0.00000 -0.00049 -0.00017 -0.00016 16 Ag(107 0.00003 -0.00526 -0.00188 -0.00175 17 Ag(107 0.00000 0.00000 0.00000 0.00000 18 Ag(107 0.00000 -0.00028 -0.00010 -0.00009 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000683 -0.000531 0.001213 2 Atom -0.000067 -0.001112 0.001178 3 Atom -0.001146 0.001528 -0.000382 4 Atom 0.000015 -0.001274 0.001260 5 Atom 0.000827 -0.000777 -0.000050 6 Atom 0.002653 -0.001226 -0.001427 7 Atom -0.000273 -0.000270 0.000543 8 Atom -0.000681 -0.001268 0.001948 9 Atom -0.000209 -0.000420 0.000629 10 Atom -0.000182 -0.000359 0.000541 11 Atom 0.000077 -0.000973 0.000895 12 Atom 0.008830 -0.009333 0.000503 13 Atom -0.014194 0.001188 0.013006 14 Atom 0.004382 -0.011392 0.007010 15 Atom 0.003688 -0.008058 0.004370 16 Atom -0.007560 0.006064 0.001497 17 Atom -0.001571 0.005694 -0.004123 18 Atom -0.000042 -0.000868 0.000910 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001388 0.001427 -0.001179 2 Atom 0.000189 -0.000311 0.000438 3 Atom -0.000434 -0.000014 -0.000235 4 Atom 0.000368 0.000007 0.000479 5 Atom -0.002106 -0.001613 0.001179 6 Atom 0.000535 0.000602 -0.000283 7 Atom -0.000043 -0.000092 0.000079 8 Atom 0.000189 0.000122 -0.000432 9 Atom -0.000020 -0.000206 -0.000046 10 Atom 0.000013 -0.000034 0.000189 11 Atom 0.000629 -0.000199 0.000509 12 Atom -0.007889 -0.008222 0.004329 13 Atom 0.005446 -0.000956 0.001089 14 Atom -0.002075 0.018323 -0.002654 15 Atom -0.003514 0.003841 -0.000205 16 Atom 0.002043 -0.002666 0.005482 17 Atom -0.005789 -0.001594 0.003766 18 Atom 0.002206 0.002101 0.001598 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -0.271 -0.097 -0.090 0.7695 0.6291 -0.1102 1 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 -0.4198 0.6283 0.6550 Bcc 0.0029 0.383 0.137 0.128 0.4813 -0.4578 0.7475 Baa -0.0012 -0.167 -0.060 -0.056 -0.2063 0.9579 -0.1998 2 C(13) Bbb -0.0001 -0.009 -0.003 -0.003 0.9586 0.2389 0.1552 Bcc 0.0013 0.176 0.063 0.059 -0.1964 0.1595 0.9675 Baa -0.0012 -0.163 -0.058 -0.055 0.9850 0.1611 0.0615 3 C(13) Bbb -0.0004 -0.054 -0.019 -0.018 -0.0787 0.1026 0.9916 Bcc 0.0016 0.218 0.078 0.073 -0.1534 0.9816 -0.1138 Baa -0.0015 -0.195 -0.069 -0.065 -0.2391 0.9563 -0.1684 4 C(13) Bbb 0.0001 0.013 0.005 0.004 0.9694 0.2250 -0.0985 Bcc 0.0014 0.181 0.065 0.060 0.0563 0.1868 0.9808 Baa -0.0022 -0.299 -0.107 -0.100 0.5514 0.8332 -0.0425 5 C(13) Bbb -0.0012 -0.160 -0.057 -0.054 0.4361 -0.2445 0.8660 Bcc 0.0034 0.460 0.164 0.153 0.7111 -0.4961 -0.4982 Baa -0.0018 -0.068 -0.024 -0.023 -0.1783 0.5850 0.7912 6 N(14) Bbb -0.0010 -0.040 -0.014 -0.013 -0.0188 0.8019 -0.5972 Bcc 0.0028 0.108 0.039 0.036 0.9838 0.1214 0.1320 Baa -0.0003 -0.168 -0.060 -0.056 0.7366 0.6762 0.0163 7 H(1) Bbb -0.0002 -0.132 -0.047 -0.044 -0.6667 0.7299 -0.1506 Bcc 0.0006 0.300 0.107 0.100 -0.1137 0.1000 0.9885 Baa -0.0014 -0.738 -0.263 -0.246 -0.2784 0.9511 0.1334 8 H(1) Bbb -0.0006 -0.334 -0.119 -0.111 0.9598 0.2807 0.0016 Bcc 0.0020 1.072 0.382 0.357 0.0360 -0.1285 0.9911 Baa -0.0004 -0.228 -0.081 -0.076 0.1598 0.9843 0.0743 9 H(1) Bbb -0.0003 -0.134 -0.048 -0.045 0.9611 -0.1724 0.2160 Bcc 0.0007 0.362 0.129 0.121 -0.2254 -0.0369 0.9736 Baa -0.0004 -0.213 -0.076 -0.071 -0.0900 0.9757 -0.1997 10 H(1) Bbb -0.0002 -0.097 -0.035 -0.032 0.9951 0.0963 0.0217 Bcc 0.0006 0.309 0.110 0.103 -0.0404 0.1967 0.9796 Baa -0.0014 -0.745 -0.266 -0.249 -0.4082 0.8831 -0.2313 11 H(1) Bbb 0.0004 0.198 0.070 0.066 0.9115 0.4082 -0.0504 Bcc 0.0010 0.548 0.195 0.183 -0.0499 0.2315 0.9716 Baa -0.0124 0.270 0.096 0.090 0.3028 0.9450 -0.1238 12 Ag(107 Bbb -0.0045 0.098 0.035 0.033 0.5028 -0.0481 0.8630 Bcc 0.0170 -0.368 -0.131 -0.123 0.8096 -0.3236 -0.4897 Baa -0.0160 0.347 0.124 0.116 0.9515 -0.3046 0.0428 13 Ag(107 Bbb 0.0029 -0.062 -0.022 -0.021 0.3070 0.9489 -0.0730 Bcc 0.0131 -0.285 -0.102 -0.095 -0.0184 0.0826 0.9964 Baa -0.0128 0.277 0.099 0.092 0.6893 -0.2643 -0.6746 14 Ag(107 Bbb -0.0116 0.252 0.090 0.084 0.2558 0.9599 -0.1148 Bcc 0.0244 -0.529 -0.189 -0.176 0.6778 -0.0934 0.7292 Baa -0.0091 0.197 0.070 0.066 0.2832 0.9568 -0.0662 15 Ag(107 Bbb 0.0008 -0.017 -0.006 -0.006 -0.6543 0.2432 0.7161 Bcc 0.0083 -0.180 -0.064 -0.060 0.7012 -0.1595 0.6949 Baa -0.0092 0.199 0.071 0.066 0.9021 -0.2481 0.3531 16 Ag(107 Bbb -0.0006 0.012 0.004 0.004 -0.4314 -0.4927 0.7558 Bcc 0.0097 -0.211 -0.075 -0.070 0.0135 0.8341 0.5515 Baa -0.0055 0.120 0.043 0.040 -0.3089 -0.4424 0.8420 17 Ag(107 Bbb -0.0045 0.099 0.035 0.033 0.8334 0.3006 0.4637 Bcc 0.0101 -0.218 -0.078 -0.073 -0.4583 0.8449 0.2758 Baa -0.0027 0.059 0.021 0.020 -0.6622 0.7474 0.0546 18 Ag(107 Bbb -0.0013 0.029 0.010 0.010 -0.4570 -0.4605 0.7610 Bcc 0.0040 -0.087 -0.031 -0.029 0.5939 0.4789 0.6465 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 03:45:24 2008, MaxMem= 1009254400 cpu: 7.0 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4657 LenP2D= 27861. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Wed Jul 16 03:45:58 2008, MaxMem= 1009254400 cpu: 92.6 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 16 03:46:09 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Wed Jul 16 03:58:18 2008, MaxMem= 1009254400 cpu: 2864.7 (Enter /share/apps//g03/l716.exe) Dipole =-2.15906987D+00-5.41845647D-01 1.19117220D+00 Polarizability= 6.51674108D+02-4.00601765D+01 3.61732238D+02 1.20492513D+02 9.73795596D+01 4.37459740D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002251 -0.000004286 -0.000003441 2 6 -0.000003373 -0.000000023 -0.000003358 3 6 -0.000004090 0.000007235 -0.000002582 4 6 -0.000005646 0.000008153 -0.000001650 5 6 -0.000001638 0.000002009 -0.000000306 6 7 0.000002349 -0.000002153 -0.000000670 7 1 -0.000007199 0.000010121 -0.000002904 8 1 0.000001943 -0.000009922 -0.000002998 9 1 -0.000002665 -0.000001708 -0.000003104 10 1 -0.000007272 0.000013914 -0.000001477 11 1 -0.000003723 0.000006201 -0.000001258 12 47 0.000004510 -0.000011195 0.000004001 13 47 0.000005570 -0.000024824 -0.000005005 14 47 0.000012019 -0.000018336 -0.000002611 15 47 0.000005950 -0.000003064 0.000011195 16 47 0.000013600 0.000002035 0.000013293 17 47 -0.000001157 0.000007114 0.000002534 18 47 -0.000006928 0.000018727 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024824 RMS 0.000007653 Leave Link 716 at Wed Jul 16 03:58:29 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Wed Jul 16 03:58:40 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.8075232768 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 03:58:51 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 03:59:07 2008, MaxMem= 1009254400 cpu: 20.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1769.2529369578 hartrees. Leave Link 303 at Wed Jul 16 03:59:18 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 03:59:29 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84534257931 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84534257931 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 6.22D-04 BMatP= 6.22D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 Gap= 0.055 Goal= None Shift= 0.000 GapD= 0.055 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.17D-04 MaxDP=2.71D-02 OVMax= 8.75D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84583647388 Delta-E= -0.000493894569 Rises=F Damp=T DIIS: error= 2.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84583647388 IErMin= 2 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 6.22D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.269D+00 0.731D+00 Coeff-En: 0.457D-01 0.954D+00 Coeff: 0.268D+00 0.732D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.051 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=5.25D-03 DE=-4.94D-04 OVMax= 3.24D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.84643919161 Delta-E= -0.000602717727 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84643919161 IErMin= 3 ErrMin= 1.96D-04 ErrMax= 1.96D-04 EMaxC= 1.00D-01 BMatC= 9.50D-05 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.132D+00 0.309D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.132D+00 0.309D+00 0.560D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=2.53D-03 DE=-6.03D-04 OVMax= 4.82D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84648545734 Delta-E= -0.000046265736 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84648545734 IErMin= 4 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 9.13D-06 BMatP= 9.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.608D-01 0.889D-02 0.177D+00 0.753D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.608D-01 0.888D-02 0.177D+00 0.753D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=6.85D-04 DE=-4.63D-05 OVMax= 2.43D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.84648856323 Delta-E= -0.000003105886 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84648856323 IErMin= 5 ErrMin= 6.40D-05 ErrMax= 6.40D-05 EMaxC= 1.00D-01 BMatC= 4.76D-06 BMatP= 9.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-01-0.585D-01 0.500D-02 0.472D+00 0.560D+00 Coeff: 0.211D-01-0.585D-01 0.500D-02 0.472D+00 0.560D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=6.01D-04 DE=-3.11D-06 OVMax= 7.32D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84649025336 Delta-E= -0.000001690129 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84649025336 IErMin= 6 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 4.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-02-0.342D-01-0.182D-01 0.157D+00 0.296D+00 0.592D+00 Coeff: 0.738D-02-0.342D-01-0.182D-01 0.157D+00 0.296D+00 0.592D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=1.84D-04 DE=-1.69D-06 OVMax= 6.24D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84649045564 Delta-E= -0.000000202286 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84649045564 IErMin= 7 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 4.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.121D-01-0.115D-01 0.139D-01 0.770D-01 0.371D+00 Coeff-Com: 0.560D+00 Coeff: 0.193D-02-0.121D-01-0.115D-01 0.139D-01 0.770D-01 0.371D+00 Coeff: 0.560D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=1.19D-04 DE=-2.02D-07 OVMax= 4.30D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84649051338 Delta-E= -0.000000057741 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84649051338 IErMin= 8 ErrMin= 4.85D-06 ErrMax= 4.85D-06 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.832D-03 0.178D-02-0.103D-02-0.380D-01-0.466D-01 0.547D-01 Coeff-Com: 0.330D+00 0.700D+00 Coeff: -0.832D-03 0.178D-02-0.103D-02-0.380D-01-0.466D-01 0.547D-01 Coeff: 0.330D+00 0.700D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.07D-04 DE=-5.77D-08 OVMax= 2.61D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84649053191 Delta-E= -0.000000018528 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84649053191 IErMin= 9 ErrMin= 1.80D-06 ErrMax= 1.80D-06 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 2.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-03 0.261D-02 0.171D-02-0.198D-01-0.367D-01-0.336D-01 Coeff-Com: 0.748D-01 0.372D+00 0.640D+00 Coeff: -0.542D-03 0.261D-02 0.171D-02-0.198D-01-0.367D-01-0.336D-01 Coeff: 0.748D-01 0.372D+00 0.640D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=6.33D-07 MaxDP=4.39D-05 DE=-1.85D-08 OVMax= 1.19D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.84649053526 Delta-E= -0.000000003346 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84649053526 IErMin=10 ErrMin= 7.35D-07 ErrMax= 7.35D-07 EMaxC= 1.00D-01 BMatC= 6.68D-10 BMatP= 3.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-06 0.729D-03 0.106D-02 0.747D-04-0.437D-02-0.265D-01 Coeff-Com: -0.506D-01-0.195D-01 0.315D+00 0.785D+00 Coeff: 0.157D-06 0.729D-03 0.106D-02 0.747D-04-0.437D-02-0.265D-01 Coeff: -0.506D-01-0.195D-01 0.315D+00 0.785D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=2.93D-05 DE=-3.35D-09 OVMax= 7.98D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.84649053626 Delta-E= -0.000000001005 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84649053626 IErMin=11 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 9.56D-11 BMatP= 6.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.238D-03 0.922D-04 0.426D-02 0.495D-02-0.558D-02 Coeff-Com: -0.313D-01-0.770D-01-0.990D-02 0.286D+00 0.828D+00 Coeff: 0.114D-03-0.238D-03 0.922D-04 0.426D-02 0.495D-02-0.558D-02 Coeff: -0.313D-01-0.770D-01-0.990D-02 0.286D+00 0.828D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=1.43D-05 DE=-1.00D-09 OVMax= 2.85D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.84649053644 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84649053644 IErMin=12 ErrMin= 2.37D-07 ErrMax= 2.37D-07 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 9.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-04-0.270D-03-0.138D-03 0.256D-02 0.396D-02 0.182D-02 Coeff-Com: -0.108D-01-0.485D-01-0.504D-01 0.553D-01 0.482D+00 0.565D+00 Coeff: 0.702D-04-0.270D-03-0.138D-03 0.256D-02 0.396D-02 0.182D-02 Coeff: -0.108D-01-0.485D-01-0.504D-01 0.553D-01 0.482D+00 0.565D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=5.61D-08 MaxDP=3.85D-06 DE=-1.81D-10 OVMax= 9.05D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.84649053648 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.67D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84649053648 IErMin=13 ErrMin= 5.67D-08 ErrMax= 5.67D-08 EMaxC= 1.00D-01 BMatC= 5.27D-12 BMatP= 4.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-06-0.591D-04-0.776D-04 0.525D-04 0.347D-03 0.185D-02 Coeff-Com: 0.293D-02-0.831D-03-0.180D-01-0.600D-01-0.698D-02 0.265D+00 Coeff-Com: 0.816D+00 Coeff: -0.263D-06-0.591D-04-0.776D-04 0.525D-04 0.347D-03 0.185D-02 Coeff: 0.293D-02-0.831D-03-0.180D-01-0.600D-01-0.698D-02 0.265D+00 Coeff: 0.816D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=2.42D-06 DE=-3.23D-11 OVMax= 4.40D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.84649053649 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.84649053649 IErMin=14 ErrMin= 3.06D-08 ErrMax= 3.06D-08 EMaxC= 1.00D-01 BMatC= 7.24D-13 BMatP= 5.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.797D-05 0.928D-05-0.859D-05-0.273D-03-0.313D-03 0.503D-03 Coeff-Com: 0.221D-02 0.557D-02-0.269D-02-0.278D-01-0.557D-01 0.433D-01 Coeff-Com: 0.348D+00 0.687D+00 Coeff: -0.797D-05 0.928D-05-0.859D-05-0.273D-03-0.313D-03 0.503D-03 Coeff: 0.221D-02 0.557D-02-0.269D-02-0.278D-01-0.557D-01 0.433D-01 Coeff: 0.348D+00 0.687D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=9.01D-09 MaxDP=4.27D-07 DE=-1.32D-11 OVMax= 1.37D-06 SCF Done: E(UB+HF-LYP) = -1268.84649054 A.U. after 14 cycles Convg = 0.9006D-08 -V/T = 3.0314 S**2 = 0.7584 KE= 6.246138040508D+02 PE=-6.305117355083D+03 EE= 2.642404123538D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Leave Link 502 at Wed Jul 16 04:03:27 2008, MaxMem= 1009254400 cpu: 893.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.69535949D-01 **** Warning!!: The smallest beta delta epsilon is 0.48683336D-01 Leave Link 801 at Wed Jul 16 04:03:38 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 04:03:57 2008, MaxMem= 1009254400 cpu: 34.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 04:04:08 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. Leave Link 1110 at Wed Jul 16 04:16:37 2008, MaxMem= 1009254400 cpu: 2940.9 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365088. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 1 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.629314D+03 2 -0.465041D+02 0.365563D+03 3 0.105387D+03 0.960953D+02 0.429015D+03 Isotropic polarizability for W= 0.000000 474.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 04:26:42 2008, MaxMem= 1009254400 cpu: 2365.0 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40919 -10.28339 -10.27718 -10.26281 -10.25367 Alpha occ. eigenvalues -- -10.25133 -3.62938 -3.62837 -3.61546 -3.61353 Alpha occ. eigenvalues -- -3.60871 -3.60036 -3.57991 -2.27091 -2.26869 Alpha occ. eigenvalues -- -2.26757 -2.26674 -2.26638 -2.26409 -2.25596 Alpha occ. eigenvalues -- -2.25362 -2.25332 -2.25216 -2.25159 -2.25033 Alpha occ. eigenvalues -- -2.24897 -2.24687 -2.24508 -2.24063 -2.23844 Alpha occ. eigenvalues -- -2.23679 -2.22055 -2.21716 -2.21659 -1.00425 Alpha occ. eigenvalues -- -0.85458 -0.81580 -0.68330 -0.67808 -0.57956 Alpha occ. eigenvalues -- -0.53307 -0.51671 -0.48213 -0.46632 -0.45136 Alpha occ. eigenvalues -- -0.41518 -0.39835 -0.39359 -0.38211 -0.37377 Alpha occ. eigenvalues -- -0.37332 -0.36961 -0.36548 -0.35922 -0.35876 Alpha occ. eigenvalues -- -0.35790 -0.35302 -0.35120 -0.34994 -0.34685 Alpha occ. eigenvalues -- -0.34358 -0.34112 -0.33924 -0.33834 -0.33626 Alpha occ. eigenvalues -- -0.33451 -0.33384 -0.33274 -0.33191 -0.32775 Alpha occ. eigenvalues -- -0.32694 -0.32639 -0.32321 -0.32266 -0.32110 Alpha occ. eigenvalues -- -0.32027 -0.31542 -0.31325 -0.30399 -0.30393 Alpha occ. eigenvalues -- -0.29988 -0.29843 -0.29562 -0.29279 -0.26756 Alpha occ. eigenvalues -- -0.23829 -0.18698 -0.17297 Alpha virt. eigenvalues -- -0.10344 -0.08729 -0.08280 -0.07360 -0.06406 Alpha virt. eigenvalues -- -0.05819 -0.04389 -0.02779 -0.02553 -0.02169 Alpha virt. eigenvalues -- -0.01456 -0.00923 0.00459 0.00823 0.01449 Alpha virt. eigenvalues -- 0.01988 0.02282 0.02934 0.03187 0.03343 Alpha virt. eigenvalues -- 0.03973 0.04315 0.04629 0.05157 0.06432 Alpha virt. eigenvalues 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0.79552 0.81245 0.82739 0.83044 Beta virt. eigenvalues -- 0.85011 0.85365 0.87824 0.89317 0.92967 Beta virt. eigenvalues -- 0.94729 1.01119 1.02557 1.04139 1.07172 Beta virt. eigenvalues -- 1.08028 1.09232 1.10124 1.14187 1.17600 Beta virt. eigenvalues -- 1.22042 1.26511 1.38334 1.43670 1.52244 Beta virt. eigenvalues -- 1.67397 1.77617 1.79423 1.96755 2.20568 Beta virt. eigenvalues -- 2.93891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237196 0.464675 -0.070122 -0.021775 -0.182134 0.430774 2 C 0.464675 5.056823 0.519936 -0.051168 -0.021664 -0.048020 3 C -0.070122 0.519936 5.014766 0.514101 -0.067967 -0.033556 4 C -0.021775 -0.051168 0.514101 5.056295 0.456390 -0.044790 5 C -0.182134 -0.021664 -0.067967 0.456390 5.284554 0.409713 6 N 0.430774 -0.048020 -0.033556 -0.044790 0.409713 6.455073 7 H 0.004048 -0.025488 0.326582 -0.024848 0.004317 -0.000160 8 H 0.330338 -0.039759 0.004867 -0.000717 0.004823 -0.025065 9 H -0.018321 0.319093 -0.018134 0.003497 0.000711 0.003422 10 H 0.000662 0.003867 -0.023085 0.318871 -0.018901 0.003565 11 H 0.004042 -0.000698 0.005205 -0.034474 0.320381 -0.024747 12 Ag -0.005780 -0.001139 -0.003975 0.001648 -0.016142 0.094945 13 Ag -0.001727 0.001147 -0.000207 0.000433 -0.002484 0.003525 14 Ag 0.000358 -0.000114 -0.000114 -0.000250 0.000568 -0.005535 15 Ag -0.003143 0.000565 0.000372 0.000828 0.005609 0.005529 16 Ag 0.000026 0.000036 -0.000037 -0.000004 -0.000488 0.000438 17 Ag 0.000360 -0.000343 -0.000223 -0.000568 -0.012744 -0.002278 18 Ag -0.000429 0.000279 0.000328 0.004005 -0.016290 0.000457 7 8 9 10 11 12 1 C 0.004048 0.330338 -0.018321 0.000662 0.004042 -0.005780 2 C -0.025488 -0.039759 0.319093 0.003867 -0.000698 -0.001139 3 C 0.326582 0.004867 -0.018134 -0.023085 0.005205 -0.003975 4 C -0.024848 -0.000717 0.003497 0.318871 -0.034474 0.001648 5 C 0.004317 0.004823 0.000711 -0.018901 0.320381 -0.016142 6 N -0.000160 -0.025065 0.003422 0.003565 -0.024747 0.094945 7 H 0.469790 -0.000066 -0.001625 -0.001671 -0.000057 0.000779 8 H -0.000066 0.467882 0.000926 0.000002 -0.000095 0.010529 9 H -0.001625 0.000926 0.461833 -0.000085 0.000002 0.001635 10 H -0.001671 0.000002 -0.000085 0.464133 0.000599 -0.000317 11 H -0.000057 -0.000095 0.000002 0.000599 0.431596 0.002957 12 Ag 0.000779 0.010529 0.001635 -0.000317 0.002957 18.448967 13 Ag 0.000012 -0.003384 -0.000256 0.000023 0.000210 0.063827 14 Ag 0.000010 -0.000830 0.000016 0.000016 0.000369 0.083197 15 Ag -0.000086 0.000077 0.000128 0.000008 -0.003323 0.050710 16 Ag 0.000006 -0.000034 -0.000001 0.000141 -0.000025 0.014126 17 Ag -0.000080 0.000147 -0.000002 0.003100 0.012430 0.018429 18 Ag 0.000058 0.000040 -0.000056 0.003205 0.013580 0.005668 13 14 15 16 17 18 1 C -0.001727 0.000358 -0.003143 0.000026 0.000360 -0.000429 2 C 0.001147 -0.000114 0.000565 0.000036 -0.000343 0.000279 3 C -0.000207 -0.000114 0.000372 -0.000037 -0.000223 0.000328 4 C 0.000433 -0.000250 0.000828 -0.000004 -0.000568 0.004005 5 C -0.002484 0.000568 0.005609 -0.000488 -0.012744 -0.016290 6 N 0.003525 -0.005535 0.005529 0.000438 -0.002278 0.000457 7 H 0.000012 0.000010 -0.000086 0.000006 -0.000080 0.000058 8 H -0.003384 -0.000830 0.000077 -0.000034 0.000147 0.000040 9 H -0.000256 0.000016 0.000128 -0.000001 -0.000002 -0.000056 10 H 0.000023 0.000016 0.000008 0.000141 0.003100 0.003205 11 H 0.000210 0.000369 -0.003323 -0.000025 0.012430 0.013580 12 Ag 0.063827 0.083197 0.050710 0.014126 0.018429 0.005668 13 Ag 18.928701 0.071317 0.028002 0.001715 -0.004315 0.000138 14 Ag 0.071317 18.622794 0.110818 -0.003240 0.011561 -0.000272 15 Ag 0.028002 0.110818 18.718517 0.114283 0.026876 0.012702 16 Ag 0.001715 -0.003240 0.114283 18.857953 0.102301 -0.000462 17 Ag -0.004315 0.011561 0.026876 0.102301 18.698863 0.229540 18 Ag 0.000138 -0.000272 0.012702 -0.000462 0.229540 18.960939 Mulliken atomic charges: 1 1 C -0.169049 2 C -0.178028 3 C -0.168740 4 C -0.177473 5 C -0.148252 6 N -0.223291 7 H 0.248477 8 H 0.250320 9 H 0.247218 10 H 0.245869 11 H 0.272047 12 Ag 0.229935 13 Ag -0.086677 14 Ag 0.109331 15 Ag -0.068472 16 Ag -0.086733 17 Ag -0.083055 18 Ag -0.213429 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081271 2 C 0.069190 3 C 0.079738 4 C 0.068396 5 C 0.123795 6 N -0.223291 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.229935 13 Ag -0.086677 14 Ag 0.109331 15 Ag -0.068472 16 Ag -0.086733 17 Ag -0.083055 18 Ag -0.213429 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006706 -0.001014 0.000024 -0.000001 -0.000070 -0.000789 2 C -0.001014 0.000089 -0.000370 0.000015 0.000032 0.000117 3 C 0.000024 -0.000370 0.002321 0.000104 -0.000083 0.000041 4 C -0.000001 0.000015 0.000104 -0.001295 -0.000245 0.000124 5 C -0.000070 0.000032 -0.000083 -0.000245 0.007584 -0.000831 6 N -0.000789 0.000117 0.000041 0.000124 -0.000831 -0.004838 7 H -0.000005 -0.000008 -0.000014 -0.000013 0.000007 -0.000001 8 H -0.000708 0.000058 -0.000023 -0.000001 0.000034 0.000210 9 H -0.000041 0.000065 -0.000005 -0.000001 -0.000002 -0.000003 10 H -0.000002 -0.000005 0.000009 0.000078 -0.000085 -0.000001 11 H 0.000004 -0.000008 -0.000003 0.000029 -0.000710 0.000116 12 Ag -0.000310 -0.000014 0.000040 0.000134 -0.003808 0.004053 13 Ag -0.002841 0.000203 -0.000030 -0.000045 0.000748 -0.000291 14 Ag 0.000392 -0.000039 0.000010 0.000022 -0.000335 0.000514 15 Ag -0.000198 0.000077 -0.000043 -0.000022 0.000375 -0.000607 16 Ag 0.000026 -0.000007 0.000000 -0.000007 0.000126 -0.000013 17 Ag 0.000079 -0.000015 0.000000 0.000072 -0.000855 0.000173 18 Ag 0.000003 -0.000014 -0.000011 0.000046 -0.000903 0.000068 7 8 9 10 11 12 1 C -0.000005 -0.000708 -0.000041 -0.000002 0.000004 -0.000310 2 C -0.000008 0.000058 0.000065 -0.000005 -0.000008 -0.000014 3 C -0.000014 -0.000023 -0.000005 0.000009 -0.000003 0.000040 4 C -0.000013 -0.000001 -0.000001 0.000078 0.000029 0.000134 5 C 0.000007 0.000034 -0.000002 -0.000085 -0.000710 -0.003808 6 N -0.000001 0.000210 -0.000003 -0.000001 0.000116 0.004053 7 H -0.000090 0.000000 0.000000 0.000002 0.000000 -0.000001 8 H 0.000000 -0.000168 -0.000001 0.000000 -0.000001 -0.000222 9 H 0.000000 -0.000001 0.000010 0.000000 0.000000 -0.000019 10 H 0.000002 0.000000 0.000000 0.000003 0.000007 0.000022 11 H 0.000000 -0.000001 0.000000 0.000007 -0.000182 0.000422 12 Ag -0.000001 -0.000222 -0.000019 0.000022 0.000422 0.024042 13 Ag 0.000000 0.001051 0.000019 0.000002 -0.000039 -0.020480 14 Ag 0.000000 -0.000138 -0.000003 -0.000001 0.000017 0.002837 15 Ag -0.000001 0.000076 0.000004 -0.000015 -0.000013 0.023737 16 Ag 0.000000 -0.000005 0.000000 0.000000 -0.000040 -0.005051 17 Ag 0.000000 -0.000019 -0.000001 -0.000013 0.000243 0.002564 18 Ag 0.000002 -0.000002 0.000000 0.000041 0.000351 0.002369 13 14 15 16 17 18 1 C -0.002841 0.000392 -0.000198 0.000026 0.000079 0.000003 2 C 0.000203 -0.000039 0.000077 -0.000007 -0.000015 -0.000014 3 C -0.000030 0.000010 -0.000043 0.000000 0.000000 -0.000011 4 C -0.000045 0.000022 -0.000022 -0.000007 0.000072 0.000046 5 C 0.000748 -0.000335 0.000375 0.000126 -0.000855 -0.000903 6 N -0.000291 0.000514 -0.000607 -0.000013 0.000173 0.000068 7 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000002 8 H 0.001051 -0.000138 0.000076 -0.000005 -0.000019 -0.000002 9 H 0.000019 -0.000003 0.000004 0.000000 -0.000001 0.000000 10 H 0.000002 -0.000001 -0.000015 0.000000 -0.000013 0.000041 11 H -0.000039 0.000017 -0.000013 -0.000040 0.000243 0.000351 12 Ag -0.020480 0.002837 0.023737 -0.005051 0.002564 0.002369 13 Ag 0.593425 -0.051859 -0.007112 0.000693 -0.002444 -0.000321 14 Ag -0.051859 0.061029 0.055505 -0.004426 0.002853 0.000309 15 Ag -0.007112 0.055505 0.055141 -0.021026 -0.005502 -0.000550 16 Ag 0.000693 -0.004426 -0.021026 0.294612 0.008626 -0.003099 17 Ag -0.002444 0.002853 -0.005502 0.008626 0.007453 -0.000759 18 Ag -0.000321 0.000309 -0.000550 -0.003099 -0.000759 0.011432 Mulliken atomic spin densities: 1 1 C 0.001254 2 C -0.000840 3 C 0.001967 4 C -0.001009 5 C 0.000977 6 N -0.001958 7 H -0.000123 8 H 0.000140 9 H 0.000021 10 H 0.000042 11 H 0.000194 12 Ag 0.030314 13 Ag 0.510680 14 Ag 0.066688 15 Ag 0.099826 16 Ag 0.270409 17 Ag 0.012454 18 Ag 0.008965 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.092134 2 C -0.084935 3 C 0.104622 4 C -0.141824 5 C 0.069739 6 N -0.321113 7 H 0.052524 8 H 0.071628 9 H 0.059871 10 H 0.076159 11 H 0.061155 12 Ag 0.334132 13 Ag -0.089695 14 Ag 0.119178 15 Ag -0.035176 16 Ag -0.214724 17 Ag 0.093224 18 Ag -0.246900 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.163762 2 C -0.025064 3 C 0.157146 4 C -0.065665 5 C 0.130894 6 N -0.321113 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.334132 13 Ag -0.089695 14 Ag 0.119178 15 Ag -0.035176 16 Ag -0.214724 17 Ag 0.093224 18 Ag -0.246900 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 21995.9576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.5579 Y= -1.1690 Z= 2.4877 Tot= 8.9885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -241.7356 YY= -181.9438 ZZ= -161.1695 XY= -11.5956 XZ= 18.6651 YZ= 4.6235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7859 YY= 13.0058 ZZ= 33.7801 XY= -11.5956 XZ= 18.6651 YZ= 4.6235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2628.6367 YYY= -142.3021 ZZZ= 1324.0192 XYY= -741.1502 XXY= -143.5396 XXZ= 593.5265 XZZ= -719.8833 YZZ= -43.4796 YYZ= 481.5040 XYZ= 28.5908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-27809.8779 YYYY= -1856.7809 ZZZZ=-11826.0120 XXXY= -1218.0154 XXXZ= 6270.7480 YYYX= -466.5590 YYYZ= -321.7221 ZZZX= 5361.2470 ZZZY= -291.8565 XXYY= -4517.2950 XXZZ= -6380.3876 YYZZ= -2457.0209 XXYZ= 69.1661 YYXZ= 1873.9947 ZZXY= -158.4948 N-N= 1.769252936958D+03 E-N=-6.305117337144D+03 KE= 6.246138040508D+02 Exact polarizability: 629.314 -46.504 365.563 105.387 96.095 429.015 Approx polarizability:1131.263-136.594 705.842 193.069 196.881 744.727 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00176 1.97676 0.70536 0.65938 2 C(13) 0.00009 0.10178 0.03632 0.03395 3 C(13) 0.00029 0.32132 0.11466 0.10718 4 C(13) -0.00019 -0.21507 -0.07674 -0.07174 5 C(13) 0.00248 2.78338 0.99318 0.92843 6 N(14) -0.00386 -1.24758 -0.44517 -0.41615 7 H(1) -0.00003 -0.13603 -0.04854 -0.04538 8 H(1) 0.00004 0.19984 0.07131 0.06666 9 H(1) 0.00000 0.00462 0.00165 0.00154 10 H(1) 0.00000 0.01383 0.00494 0.00461 11 H(1) -0.00004 -0.17786 -0.06346 -0.05933 12 Ag(107 0.00000 0.00014 0.00005 0.00005 13 Ag(107 0.00006 -0.01001 -0.00357 -0.00334 14 Ag(107 0.00000 -0.00025 -0.00009 -0.00008 15 Ag(107 0.00001 -0.00104 -0.00037 -0.00035 16 Ag(107 0.00003 -0.00481 -0.00172 -0.00160 17 Ag(107 0.00000 -0.00009 -0.00003 -0.00003 18 Ag(107 0.00000 -0.00001 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000840 -0.000491 0.001330 2 Atom -0.000080 -0.001170 0.001250 3 Atom -0.001179 0.001550 -0.000371 4 Atom -0.000028 -0.001270 0.001298 5 Atom 0.000317 -0.000434 0.000118 6 Atom 0.002792 -0.001127 -0.001664 7 Atom -0.000288 -0.000270 0.000558 8 Atom -0.000726 -0.001310 0.002035 9 Atom -0.000225 -0.000424 0.000649 10 Atom -0.000214 -0.000339 0.000553 11 Atom -0.000080 -0.000958 0.001038 12 Atom 0.010184 -0.010290 0.000106 13 Atom -0.013871 0.000130 0.013741 14 Atom 0.007146 -0.012001 0.004855 15 Atom 0.001554 -0.007898 0.006345 16 Atom -0.007790 0.005558 0.002232 17 Atom -0.000769 0.005038 -0.004269 18 Atom -0.000049 -0.000677 0.000727 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001434 0.001422 -0.001265 2 Atom 0.000225 -0.000304 0.000421 3 Atom -0.000460 -0.000005 -0.000221 4 Atom 0.000327 -0.000005 0.000473 5 Atom -0.001979 -0.001387 0.001173 6 Atom 0.000571 0.000650 -0.000199 7 Atom -0.000050 -0.000084 0.000086 8 Atom 0.000215 0.000015 -0.000440 9 Atom -0.000024 -0.000217 -0.000043 10 Atom -0.000021 0.000016 0.000219 11 Atom 0.000458 -0.000100 0.000595 12 Atom -0.008582 -0.006728 0.003920 13 Atom 0.004684 -0.001021 0.001410 14 Atom -0.003431 0.017925 -0.002750 15 Atom -0.002659 0.003105 0.000220 16 Atom 0.003203 -0.002712 0.005492 17 Atom -0.006091 -0.001485 0.003140 18 Atom 0.001807 0.001883 0.001420 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0021 -0.286 -0.102 -0.095 0.7863 0.6097 -0.1001 1 C(13) Bbb -0.0008 -0.112 -0.040 -0.038 -0.4147 0.6409 0.6460 Bcc 0.0030 0.399 0.142 0.133 0.4580 -0.4664 0.7568 Baa -0.0013 -0.175 -0.062 -0.058 -0.2219 0.9575 -0.1844 2 C(13) Bbb -0.0001 -0.009 -0.003 -0.003 0.9580 0.2493 0.1417 Bcc 0.0014 0.184 0.066 0.061 -0.1816 0.1453 0.9726 Baa -0.0013 -0.169 -0.060 -0.056 0.9851 0.1652 0.0472 3 C(13) Bbb -0.0004 -0.053 -0.019 -0.018 -0.0640 0.0979 0.9931 Bcc 0.0016 0.221 0.079 0.074 -0.1594 0.9814 -0.1070 Baa -0.0014 -0.192 -0.068 -0.064 -0.2249 0.9600 -0.1668 4 C(13) Bbb 0.0000 0.006 0.002 0.002 0.9736 0.2146 -0.0774 Bcc 0.0014 0.186 0.066 0.062 0.0385 0.1798 0.9829 Baa -0.0021 -0.278 -0.099 -0.093 0.6329 0.7741 -0.0138 5 C(13) Bbb -0.0010 -0.134 -0.048 -0.045 0.4129 -0.3224 0.8518 Bcc 0.0031 0.412 0.147 0.138 0.6549 -0.5448 -0.5237 Baa -0.0019 -0.072 -0.026 -0.024 -0.1730 0.3769 0.9099 6 N(14) Bbb -0.0011 -0.042 -0.015 -0.014 -0.0691 0.9169 -0.3930 Bcc 0.0030 0.114 0.041 0.038 0.9825 0.1309 0.1326 Baa -0.0003 -0.176 -0.063 -0.059 0.7773 0.6290 0.0127 7 H(1) Bbb -0.0002 -0.131 -0.047 -0.044 -0.6207 0.7701 -0.1472 Bcc 0.0006 0.307 0.110 0.102 -0.1024 0.1066 0.9890 Baa -0.0014 -0.764 -0.273 -0.255 -0.2910 0.9489 0.1218 8 H(1) Bbb -0.0007 -0.352 -0.126 -0.118 0.9567 0.2881 0.0416 Bcc 0.0021 1.116 0.398 0.372 -0.0044 -0.1287 0.9917 Baa -0.0004 -0.231 -0.082 -0.077 0.1947 0.9777 0.0783 9 H(1) Bbb -0.0003 -0.143 -0.051 -0.048 0.9541 -0.2073 0.2163 Bcc 0.0007 0.374 0.134 0.125 -0.2277 -0.0326 0.9732 Baa -0.0004 -0.210 -0.075 -0.070 0.1331 0.9650 -0.2260 10 H(1) Bbb -0.0002 -0.112 -0.040 -0.038 0.9910 -0.1326 0.0175 Bcc 0.0006 0.322 0.115 0.107 0.0131 0.2263 0.9740 Baa -0.0013 -0.694 -0.248 -0.232 -0.3579 0.9012 -0.2444 11 H(1) Bbb 0.0001 0.053 0.019 0.018 0.9335 0.3394 -0.1154 Bcc 0.0012 0.641 0.229 0.214 0.0210 0.2695 0.9628 Baa -0.0136 0.295 0.105 0.098 0.3071 0.9441 -0.1195 12 Ag(107 Bbb -0.0033 0.071 0.025 0.024 0.4337 -0.0271 0.9007 Bcc 0.0168 -0.365 -0.130 -0.122 0.8471 -0.3284 -0.4178 Baa -0.0154 0.333 0.119 0.111 0.9549 -0.2931 0.0477 13 Ag(107 Bbb 0.0015 -0.032 -0.011 -0.011 0.2962 0.9514 -0.0846 Bcc 0.0139 -0.302 -0.108 -0.101 -0.0206 0.0949 0.9953 Baa -0.0127 0.275 0.098 0.092 0.3684 0.8994 -0.2354 14 Ag(107 Bbb -0.0118 0.256 0.091 0.085 -0.5821 0.4206 0.6959 Bcc 0.0245 -0.531 -0.190 -0.177 0.7249 -0.1193 0.6785 Baa -0.0087 0.188 0.067 0.063 0.2711 0.9600 -0.0701 15 Ag(107 Bbb 0.0007 -0.016 -0.006 -0.005 0.8464 -0.2724 -0.4575 Bcc 0.0079 -0.172 -0.061 -0.057 0.4583 -0.0647 0.8864 Baa -0.0099 0.215 0.077 0.072 0.8912 -0.3041 0.3367 16 Ag(107 Bbb 0.0002 -0.005 -0.002 -0.002 -0.4498 -0.4949 0.7435 Bcc 0.0097 -0.210 -0.075 -0.070 0.0595 0.8140 0.5778 Baa -0.0053 0.116 0.041 0.039 -0.3018 -0.4338 0.8490 17 Ag(107 Bbb -0.0044 0.095 0.034 0.032 0.8041 0.3626 0.4711 Bcc 0.0097 -0.211 -0.075 -0.070 -0.5122 0.8248 0.2394 Baa -0.0022 0.048 0.017 0.016 -0.6832 0.7249 0.0878 18 Ag(107 Bbb -0.0013 0.028 0.010 0.009 -0.4290 -0.4958 0.7551 Bcc 0.0035 -0.076 -0.027 -0.025 0.5909 0.4783 0.6497 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 04:26:53 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-3.36695661D+00-4.59925726D-01 9.78748660D-01 Polarizability= 6.29314481D+02-4.65041496D+01 3.65563113D+02 1.05387180D+02 9.60953458D+01 4.29015046D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283818 -0.000108085 -0.000255349 2 6 -0.000101263 -0.000039436 0.000315723 3 6 -0.000203627 -0.000100894 0.000023632 4 6 0.000133513 -0.000067772 -0.000507502 5 6 0.000081770 0.000082274 0.000377941 6 7 0.000424831 0.000008615 -0.000406734 7 1 -0.000192000 0.000020558 -0.000073414 8 1 -0.000059021 0.000003784 0.000244776 9 1 0.000057637 0.000090066 -0.000097192 10 1 -0.000046579 0.000085096 0.000069276 11 1 -0.000245009 -0.000018880 0.000017999 12 47 -0.000244557 0.000109101 0.000457967 13 47 0.000392187 -0.000158818 -0.000142004 14 47 -0.000408682 0.000153778 0.000005293 15 47 -0.000250344 0.000138283 -0.000103460 16 47 0.000371969 -0.000080181 0.000177980 17 47 0.000397049 -0.000293451 -0.000159793 18 47 0.000175946 0.000175961 0.000054861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507502 RMS 0.000218573 Leave Link 716 at Wed Jul 16 04:27:04 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Wed Jul 16 04:27:16 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.8075232768 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:27:27 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:27:43 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1764.3621095958 hartrees. Leave Link 303 at Wed Jul 16 04:27:54 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 04:28:05 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83718247781 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83718247781 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 6.22D-04 BMatP= 6.22D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.033 Goal= None Shift= 0.000 GapD= 0.033 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.73D-04 MaxDP=3.01D-02 OVMax= 1.30D-01 Cycle 2 Pass 1 IDiag 1: E= -1268.83757179376 Delta-E= -0.000389315946 Rises=F Damp=T DIIS: error= 5.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83757179376 IErMin= 2 ErrMin= 5.52D-04 ErrMax= 5.52D-04 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 6.22D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.52D-03 Coeff-Com: -0.319D+00 0.132D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.317D+00 0.132D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=8.81D-03 DE=-3.89D-04 OVMax= 5.73D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.83830735693 Delta-E= -0.000735563170 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83830735693 IErMin= 3 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 9.81D-05 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: -0.815D-01 0.512D+00 0.570D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.813D-01 0.511D+00 0.571D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.56D-05 MaxDP=3.34D-03 DE=-7.36D-04 OVMax= 6.02D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.83836196510 Delta-E= -0.000054608176 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.83836196510 IErMin= 4 ErrMin= 1.17D-04 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 7.61D-06 BMatP= 9.81D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.777D-01-0.366D-01 0.139D+00 0.819D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.776D-01-0.366D-01 0.139D+00 0.820D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=8.01D-04 DE=-5.46D-05 OVMax= 2.61D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.83836440521 Delta-E= -0.000002440110 Rises=F Damp=F DIIS: error= 8.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.83836440521 IErMin= 5 ErrMin= 8.40D-05 ErrMax= 8.40D-05 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 7.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-01-0.122D+00 0.710D-02 0.543D+00 0.490D+00 Coeff: 0.823D-01-0.122D+00 0.710D-02 0.543D+00 0.490D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=7.50D-04 DE=-2.44D-06 OVMax= 8.54D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.83836662080 Delta-E= -0.000002215581 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83836662080 IErMin= 6 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 5.36D-07 BMatP= 5.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-01-0.747D-01-0.163D-01 0.156D+00 0.244D+00 0.646D+00 Coeff: 0.454D-01-0.747D-01-0.163D-01 0.156D+00 0.244D+00 0.646D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=3.26D-04 DE=-2.22D-06 OVMax= 6.69D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.83836694230 Delta-E= -0.000000321508 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83836694230 IErMin= 7 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 5.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01-0.314D-01-0.988D-02 0.396D-02 0.527D-01 0.383D+00 Coeff-Com: 0.582D+00 Coeff: 0.192D-01-0.314D-01-0.988D-02 0.396D-02 0.527D-01 0.383D+00 Coeff: 0.582D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=1.38D-04 DE=-3.22D-07 OVMax= 5.08D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.83836703343 Delta-E= -0.000000091125 Rises=F Damp=F DIIS: error= 6.01D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83836703343 IErMin= 8 ErrMin= 6.01D-06 ErrMax= 6.01D-06 EMaxC= 1.00D-01 BMatC= 3.81D-08 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-04 0.435D-03 0.423D-03-0.502D-01-0.540D-01 0.273D-01 Coeff-Com: 0.372D+00 0.704D+00 Coeff: 0.964D-04 0.435D-03 0.423D-03-0.502D-01-0.540D-01 0.273D-01 Coeff: 0.372D+00 0.704D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=1.58D-04 DE=-9.11D-08 OVMax= 3.91D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.83836707144 Delta-E= -0.000000038015 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83836707144 IErMin= 9 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 3.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.380D-02 0.261D-02-0.160D-01-0.303D-01-0.658D-01 Coeff-Com: 0.437D-01 0.313D+00 0.751D+00 Coeff: -0.189D-02 0.380D-02 0.261D-02-0.160D-01-0.303D-01-0.658D-01 Coeff: 0.437D-01 0.313D+00 0.751D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=7.40D-05 DE=-3.80D-08 OVMax= 2.11D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.83836707806 Delta-E= -0.000000006612 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83836707806 IErMin=10 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 4.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.640D-03 0.147D-02 0.151D-02 0.389D-02-0.203D-02-0.408D-01 Coeff-Com: -0.710D-01-0.294D-01 0.422D+00 0.715D+00 Coeff: -0.640D-03 0.147D-02 0.151D-02 0.389D-02-0.203D-02-0.408D-01 Coeff: -0.710D-01-0.294D-01 0.422D+00 0.715D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=3.66D-05 DE=-6.61D-09 OVMax= 1.17D-04 Cycle 11 Pass 1 IDiag 1: E= -1268.83836708006 Delta-E= -0.000000002001 Rises=F Damp=F DIIS: error= 4.35D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83836708006 IErMin=11 ErrMin= 4.35D-07 ErrMax= 4.35D-07 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.642D-03-0.341D-04 0.561D-02 0.547D-02-0.276D-02 Coeff-Com: -0.297D-01-0.876D-01-0.339D-01 0.295D+00 0.848D+00 Coeff: 0.409D-03-0.642D-03-0.341D-04 0.561D-02 0.547D-02-0.276D-02 Coeff: -0.297D-01-0.876D-01-0.339D-01 0.295D+00 0.848D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=2.39D-05 DE=-2.00D-09 OVMax= 4.43D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.83836708042 Delta-E= -0.000000000362 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83836708042 IErMin=12 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D-03-0.531D-03-0.180D-03 0.242D-02 0.299D-02 0.371D-02 Coeff-Com: -0.733D-02-0.428D-01-0.579D-01 0.702D-01 0.418D+00 0.611D+00 Coeff: 0.315D-03-0.531D-03-0.180D-03 0.242D-02 0.299D-02 0.371D-02 Coeff: -0.733D-02-0.428D-01-0.579D-01 0.702D-01 0.418D+00 0.611D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=3.67D-06 DE=-3.62D-10 OVMax= 1.06D-05 Cycle 13 Pass 1 IDiag 1: E= -1268.83836708044 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.30D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.83836708044 IErMin=13 ErrMin= 6.30D-08 ErrMax= 6.30D-08 EMaxC= 1.00D-01 BMatC= 7.44D-12 BMatP= 3.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-04-0.110D-03-0.779D-04-0.109D-03 0.102D-03 0.222D-02 Coeff-Com: 0.265D-02-0.361D-03-0.200D-01-0.419D-01 0.142D-02 0.314D+00 Coeff-Com: 0.742D+00 Coeff: 0.554D-04-0.110D-03-0.779D-04-0.109D-03 0.102D-03 0.222D-02 Coeff: 0.265D-02-0.361D-03-0.200D-01-0.419D-01 0.142D-02 0.314D+00 Coeff: 0.742D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=2.53D-06 DE=-2.05D-11 OVMax= 4.49D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.83836708044 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.57D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.83836708044 IErMin=14 ErrMin= 3.57D-08 ErrMax= 3.57D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 7.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.113D-04-0.133D-04-0.356D-03-0.293D-03 0.719D-03 Coeff-Com: 0.221D-02 0.529D-02-0.302D-02-0.267D-01-0.507D-01 0.760D-01 Coeff-Com: 0.370D+00 0.627D+00 Coeff: -0.101D-04 0.113D-04-0.133D-04-0.356D-03-0.293D-03 0.719D-03 Coeff: 0.221D-02 0.529D-02-0.302D-02-0.267D-01-0.507D-01 0.760D-01 Coeff: 0.370D+00 0.627D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.040 Goal= None Shift= 0.000 RMSDP=9.46D-09 MaxDP=5.33D-07 DE= 9.09D-13 OVMax= 1.20D-06 SCF Done: E(UB+HF-LYP) = -1268.83836708 A.U. after 14 cycles Convg = 0.9456D-08 -V/T = 3.0314 S**2 = 0.7590 KE= 6.246261550394D+02 PE=-6.300251023546D+03 EE= 2.642424391831D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, after 0.7500 Leave Link 502 at Wed Jul 16 04:31:59 2008, MaxMem= 1009254400 cpu: 889.8 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.68508211D-01 **** Warning!!: The smallest beta delta epsilon is 0.40325760D-01 Leave Link 801 at Wed Jul 16 04:32:10 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 04:32:30 2008, MaxMem= 1009254400 cpu: 34.4 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 04:32:41 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. Leave Link 1110 at Wed Jul 16 04:45:08 2008, MaxMem= 1009254400 cpu: 2937.6 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365088. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 1 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 5.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.690800D+03 2 -0.323326D+02 0.359522D+03 3 0.143061D+03 0.999994D+02 0.450730D+03 Isotropic polarizability for W= 0.000000 500.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 04:55:14 2008, MaxMem= 1009254400 cpu: 2370.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.38851 -10.26529 -10.25552 -10.24441 -10.23715 Alpha occ. eigenvalues -- -10.23049 -3.60280 -3.60019 -3.58524 -3.58310 Alpha occ. eigenvalues -- -3.57740 -3.56503 -3.54579 -2.24367 -2.24189 Alpha occ. eigenvalues -- -2.23999 -2.23959 -2.23894 -2.23596 -2.22489 Alpha occ. eigenvalues -- -2.22386 -2.22365 -2.22186 -2.22116 -2.21915 Alpha occ. eigenvalues -- -2.21766 -2.21571 -2.21401 -2.20558 -2.20307 Alpha occ. eigenvalues -- -2.20133 -2.18645 -2.18315 -2.18256 -0.98422 Alpha occ. eigenvalues -- -0.83582 -0.79645 -0.66394 -0.65915 -0.56048 Alpha occ. eigenvalues -- -0.51391 -0.49794 -0.46288 -0.44672 -0.43152 Alpha occ. eigenvalues -- -0.39587 -0.37390 -0.36480 -0.35186 -0.34656 Alpha occ. eigenvalues -- -0.34517 -0.34010 -0.33608 -0.33099 -0.32967 Alpha occ. eigenvalues -- -0.32841 -0.32486 -0.32411 -0.31941 -0.31725 Alpha occ. eigenvalues -- -0.31224 -0.31079 -0.30968 -0.30834 -0.30731 Alpha occ. eigenvalues -- -0.30655 -0.30520 -0.30346 -0.30060 -0.30027 Alpha occ. eigenvalues -- -0.29568 -0.29428 -0.29315 -0.29271 -0.29034 Alpha occ. eigenvalues -- -0.28739 -0.28581 -0.28281 -0.27244 -0.27003 Alpha occ. eigenvalues -- -0.26985 -0.26438 -0.26256 -0.25869 -0.23853 Alpha occ. eigenvalues -- -0.20643 -0.15434 -0.14277 Alpha virt. eigenvalues -- -0.07426 -0.06672 -0.05195 -0.04464 -0.04444 Alpha virt. eigenvalues -- -0.03113 -0.01368 0.00039 0.00715 0.01160 Alpha virt. eigenvalues -- 0.01699 0.02512 0.03149 0.03470 0.04131 Alpha virt. eigenvalues -- 0.04508 0.05160 0.05736 0.06530 0.06769 Alpha virt. eigenvalues -- 0.07497 0.07748 0.07801 0.08201 0.09237 Alpha virt. eigenvalues -- 0.09623 0.10103 0.10286 0.10570 0.11525 Alpha virt. eigenvalues -- 0.11844 0.12379 0.13075 0.13239 0.13676 Alpha virt. eigenvalues -- 0.14219 0.14346 0.15036 0.15387 0.16291 Alpha virt. eigenvalues -- 0.16965 0.17240 0.18348 0.19037 0.20306 Alpha virt. eigenvalues -- 0.20823 0.21866 0.22832 0.23850 0.24280 Alpha virt. eigenvalues -- 0.24856 0.25188 0.26655 0.29462 0.30482 Alpha virt. eigenvalues -- 0.31204 0.32417 0.33930 0.34954 0.36155 Alpha virt. eigenvalues -- 0.36680 0.37778 0.38780 0.39711 0.41399 Alpha virt. eigenvalues -- 0.42282 0.43888 0.44836 0.46060 0.48700 Alpha virt. eigenvalues -- 0.51242 0.53447 0.53650 0.54604 0.55245 Alpha virt. eigenvalues -- 0.56418 0.57552 0.58314 0.59885 0.60600 Alpha virt. eigenvalues -- 0.61033 0.62452 0.63127 0.63993 0.64172 Alpha virt. eigenvalues -- 0.64893 0.65821 0.66527 0.68127 0.69610 Alpha virt. eigenvalues -- 0.70527 0.70938 0.72160 0.72828 0.73250 Alpha virt. eigenvalues -- 0.75933 0.76840 0.78361 0.79762 0.81367 Alpha virt. eigenvalues -- 0.82173 0.83840 0.85449 0.85789 0.87651 Alpha virt. eigenvalues -- 0.88031 0.90731 0.92432 0.95919 0.97297 Alpha virt. eigenvalues -- 1.03735 1.04226 1.06620 1.09154 1.09852 Alpha virt. eigenvalues -- 1.11835 1.12347 1.15765 1.19523 1.24534 Alpha virt. eigenvalues -- 1.28844 1.40404 1.45509 1.54313 1.69731 Alpha virt. eigenvalues -- 1.81012 1.82655 1.99879 2.23696 2.96598 Beta occ. eigenvalues -- -14.38857 -10.26524 -10.25544 -10.24438 -10.23715 Beta occ. eigenvalues -- -10.23050 -3.60247 -3.59978 -3.58449 -3.58307 Beta occ. eigenvalues -- -3.57697 -3.56492 -3.54571 -2.24320 -2.24138 Beta occ. eigenvalues -- -2.23993 -2.23895 -2.23859 -2.23587 -2.22458 Beta occ. eigenvalues -- -2.22372 -2.22304 -2.22139 -2.22118 -2.21925 Beta occ. eigenvalues -- -2.21741 -2.21546 -2.21379 -2.20535 -2.20294 Beta occ. eigenvalues -- -2.20133 -2.18639 -2.18312 -2.18252 -0.98424 Beta occ. eigenvalues -- -0.83581 -0.79639 -0.66391 -0.65909 -0.56043 Beta occ. eigenvalues -- -0.51388 -0.49789 -0.46280 -0.44673 -0.43149 Beta occ. eigenvalues -- -0.39583 -0.37365 -0.36284 -0.35016 -0.34607 Beta occ. eigenvalues -- -0.34355 -0.33895 -0.33496 -0.33020 -0.32894 Beta occ. eigenvalues -- -0.32747 -0.32431 -0.32339 -0.31874 -0.31649 Beta occ. eigenvalues -- -0.31136 -0.30971 -0.30814 -0.30760 -0.30604 Beta occ. eigenvalues -- -0.30512 -0.30346 -0.30204 -0.29984 -0.29898 Beta occ. eigenvalues -- -0.29489 -0.29410 -0.29274 -0.29174 -0.28950 Beta occ. eigenvalues -- -0.28713 -0.28566 -0.28201 -0.27164 -0.26975 Beta occ. eigenvalues -- -0.26955 -0.26418 -0.26225 -0.25822 -0.23266 Beta occ. eigenvalues -- -0.19935 -0.14744 Beta virt. eigenvalues -- -0.10712 -0.07114 -0.06642 -0.04751 -0.04414 Beta virt. eigenvalues -- -0.03778 -0.02842 -0.01011 0.00404 0.01182 Beta virt. eigenvalues -- 0.01356 0.01888 0.02641 0.03411 0.03586 Beta virt. eigenvalues -- 0.04241 0.04804 0.05228 0.05856 0.06619 Beta virt. eigenvalues -- 0.06815 0.07548 0.07815 0.07881 0.08319 Beta virt. eigenvalues -- 0.09371 0.09671 0.10204 0.10432 0.10756 Beta virt. eigenvalues -- 0.11596 0.11904 0.12471 0.13179 0.13344 Beta virt. eigenvalues -- 0.13916 0.14330 0.14541 0.15166 0.15523 Beta virt. eigenvalues -- 0.16404 0.17139 0.17319 0.18427 0.19431 Beta virt. eigenvalues -- 0.20348 0.20964 0.21974 0.23072 0.24014 Beta virt. eigenvalues -- 0.24389 0.24934 0.25324 0.26734 0.29513 Beta virt. eigenvalues -- 0.30583 0.31233 0.32618 0.34008 0.34997 Beta virt. eigenvalues -- 0.36172 0.36730 0.37789 0.38801 0.39746 Beta virt. eigenvalues -- 0.41401 0.42295 0.43931 0.44845 0.46151 Beta virt. eigenvalues -- 0.48737 0.51568 0.53736 0.53905 0.54815 Beta virt. eigenvalues -- 0.55323 0.56696 0.57888 0.58555 0.60077 Beta virt. eigenvalues -- 0.60779 0.61273 0.62552 0.63220 0.64185 Beta virt. eigenvalues -- 0.64501 0.65086 0.66049 0.66714 0.68351 Beta virt. eigenvalues -- 0.69690 0.70809 0.71078 0.72336 0.73027 Beta virt. eigenvalues -- 0.73475 0.76351 0.77057 0.78543 0.79925 Beta virt. eigenvalues -- 0.81498 0.82385 0.83960 0.85591 0.85960 Beta virt. eigenvalues -- 0.88002 0.88196 0.90863 0.92579 0.96072 Beta virt. eigenvalues -- 0.97491 1.03918 1.04284 1.06841 1.09173 Beta virt. eigenvalues -- 1.09857 1.11933 1.12389 1.15765 1.19514 Beta virt. eigenvalues -- 1.24621 1.28855 1.40406 1.45641 1.54477 Beta virt. eigenvalues -- 1.69752 1.81159 1.82733 1.99972 2.23791 Beta virt. eigenvalues -- 2.96639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247963 0.460449 -0.071297 -0.021171 -0.184571 0.433945 2 C 0.460449 5.080513 0.519010 -0.052166 -0.021685 -0.049304 3 C -0.071297 0.519010 5.018458 0.514886 -0.067341 -0.033562 4 C -0.021171 -0.052166 0.514886 5.052462 0.453106 -0.044282 5 C -0.184571 -0.021685 -0.067341 0.453106 5.291346 0.410736 6 N 0.433945 -0.049304 -0.033562 -0.044282 0.410736 6.450879 7 H 0.003913 -0.027281 0.325628 -0.022952 0.004420 -0.000159 8 H 0.328686 -0.043035 0.004729 -0.000849 0.005250 -0.023995 9 H -0.018342 0.315122 -0.017482 0.003591 0.000662 0.003545 10 H 0.000706 0.003888 -0.023387 0.320237 -0.018409 0.003498 11 H 0.004039 -0.000670 0.005230 -0.033766 0.318309 -0.024177 12 Ag -0.006794 -0.001474 -0.003978 0.001447 -0.015275 0.089431 13 Ag -0.001977 0.001353 -0.000219 0.000484 -0.002906 0.004349 14 Ag 0.000308 -0.000100 -0.000110 -0.000246 0.000572 -0.005492 15 Ag -0.003294 0.000535 0.000414 0.000754 0.005674 0.005574 16 Ag 0.000052 0.000046 -0.000058 -0.000038 -0.000075 0.000433 17 Ag 0.000200 -0.000359 -0.000263 -0.000388 -0.013446 -0.002378 18 Ag -0.000615 0.000265 0.000493 0.003964 -0.020049 0.000490 7 8 9 10 11 12 1 C 0.003913 0.328686 -0.018342 0.000706 0.004039 -0.006794 2 C -0.027281 -0.043035 0.315122 0.003888 -0.000670 -0.001474 3 C 0.325628 0.004729 -0.017482 -0.023387 0.005230 -0.003978 4 C -0.022952 -0.000849 0.003591 0.320237 -0.033766 0.001447 5 C 0.004420 0.005250 0.000662 -0.018409 0.318309 -0.015275 6 N -0.000159 -0.023995 0.003545 0.003498 -0.024177 0.089431 7 H 0.474014 -0.000069 -0.001516 -0.001648 -0.000055 0.000771 8 H -0.000069 0.476064 0.001241 0.000002 -0.000089 0.012029 9 H -0.001516 0.001241 0.479092 -0.000086 0.000002 0.001849 10 H -0.001648 0.000002 -0.000086 0.453884 0.000603 -0.000223 11 H -0.000055 -0.000089 0.000002 0.000603 0.420756 0.002755 12 Ag 0.000771 0.012029 0.001849 -0.000223 0.002755 18.467502 13 Ag 0.000017 -0.003497 -0.000316 0.000021 0.000153 0.064223 14 Ag 0.000010 -0.000817 0.000014 0.000013 0.000325 0.089081 15 Ag -0.000093 0.000085 0.000136 -0.000032 -0.003193 0.049516 16 Ag 0.000005 -0.000035 -0.000001 0.000117 -0.000157 0.011779 17 Ag -0.000068 0.000178 0.000003 0.002808 0.012913 0.014545 18 Ag 0.000090 0.000052 -0.000052 0.003454 0.015971 0.003505 13 14 15 16 17 18 1 C -0.001977 0.000308 -0.003294 0.000052 0.000200 -0.000615 2 C 0.001353 -0.000100 0.000535 0.000046 -0.000359 0.000265 3 C -0.000219 -0.000110 0.000414 -0.000058 -0.000263 0.000493 4 C 0.000484 -0.000246 0.000754 -0.000038 -0.000388 0.003964 5 C -0.002906 0.000572 0.005674 -0.000075 -0.013446 -0.020049 6 N 0.004349 -0.005492 0.005574 0.000433 -0.002378 0.000490 7 H 0.000017 0.000010 -0.000093 0.000005 -0.000068 0.000090 8 H -0.003497 -0.000817 0.000085 -0.000035 0.000178 0.000052 9 H -0.000316 0.000014 0.000136 -0.000001 0.000003 -0.000052 10 H 0.000021 0.000013 -0.000032 0.000117 0.002808 0.003454 11 H 0.000153 0.000325 -0.003193 -0.000157 0.012913 0.015971 12 Ag 0.064223 0.089081 0.049516 0.011779 0.014545 0.003505 13 Ag 19.001163 0.073651 0.039897 0.001831 -0.003479 0.000205 14 Ag 0.073651 18.646679 0.111841 -0.004174 0.011225 -0.000514 15 Ag 0.039897 0.111841 18.692809 0.117652 0.023956 0.010789 16 Ag 0.001831 -0.004174 0.117652 18.810074 0.091067 -0.004868 17 Ag -0.003479 0.011225 0.023956 0.091067 18.673533 0.227280 18 Ag 0.000205 -0.000514 0.010789 -0.004868 0.227280 18.955434 Mulliken atomic charges: 1 1 C -0.172198 2 C -0.185107 3 C -0.171152 4 C -0.175073 5 C -0.146318 6 N -0.219531 7 H 0.244972 8 H 0.244069 9 H 0.232538 10 H 0.254554 11 H 0.281050 12 Ag 0.219310 13 Ag -0.174954 14 Ag 0.077733 15 Ag -0.053021 16 Ag -0.023650 17 Ag -0.037327 18 Ag -0.195895 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071870 2 C 0.047431 3 C 0.073820 4 C 0.079481 5 C 0.134732 6 N -0.219531 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.219310 13 Ag -0.174954 14 Ag 0.077733 15 Ag -0.053021 16 Ag -0.023650 17 Ag -0.037327 18 Ag -0.195895 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005995 -0.001147 0.000002 -0.000021 0.000086 -0.000850 2 C -0.001147 0.000486 -0.000449 0.000057 0.000000 0.000082 3 C 0.000002 -0.000449 0.002323 0.000031 -0.000091 0.000062 4 C -0.000021 0.000057 0.000031 -0.001144 -0.000368 0.000135 5 C 0.000086 0.000000 -0.000091 -0.000368 0.009704 -0.000907 6 N -0.000850 0.000082 0.000062 0.000135 -0.000907 -0.003857 7 H -0.000005 -0.000007 -0.000002 -0.000034 0.000010 0.000000 8 H -0.000614 0.000107 -0.000018 0.000001 0.000019 0.000185 9 H -0.000024 0.000057 -0.000004 -0.000001 -0.000002 -0.000005 10 H -0.000005 -0.000007 -0.000004 0.000056 -0.000120 0.000004 11 H -0.000006 -0.000013 0.000006 0.000089 -0.001310 0.000142 12 Ag 0.000340 -0.000022 0.000041 0.000150 -0.003996 0.003070 13 Ag -0.002737 0.000235 -0.000023 -0.000037 0.000464 0.000211 14 Ag 0.000416 -0.000046 0.000012 0.000017 -0.000345 0.000130 15 Ag -0.000324 0.000089 -0.000037 0.000010 0.000281 -0.000200 16 Ag 0.000008 0.000005 -0.000011 -0.000023 0.000420 -0.000023 17 Ag 0.000112 -0.000018 -0.000020 0.000067 -0.000614 0.000101 18 Ag 0.000000 -0.000031 0.000020 0.000164 -0.002299 0.000107 7 8 9 10 11 12 1 C -0.000005 -0.000614 -0.000024 -0.000005 -0.000006 0.000340 2 C -0.000007 0.000107 0.000057 -0.000007 -0.000013 -0.000022 3 C -0.000002 -0.000018 -0.000004 -0.000004 0.000006 0.000041 4 C -0.000034 0.000001 -0.000001 0.000056 0.000089 0.000150 5 C 0.000010 0.000019 -0.000002 -0.000120 -0.001310 -0.003996 6 N 0.000000 0.000185 -0.000005 0.000004 0.000142 0.003070 7 H -0.000079 0.000000 -0.000001 0.000003 0.000000 -0.000003 8 H 0.000000 -0.000154 -0.000005 0.000000 -0.000001 -0.000338 9 H -0.000001 -0.000005 0.000003 0.000000 0.000000 -0.000021 10 H 0.000003 0.000000 0.000000 0.000031 0.000016 0.000022 11 H 0.000000 -0.000001 0.000000 0.000016 -0.000084 0.000659 12 Ag -0.000003 -0.000338 -0.000021 0.000022 0.000659 0.031529 13 Ag 0.000000 0.001033 0.000018 0.000002 -0.000034 -0.026589 14 Ag 0.000000 -0.000130 -0.000002 0.000001 0.000047 0.014984 15 Ag -0.000001 0.000086 0.000003 -0.000013 0.000008 0.016148 16 Ag 0.000000 0.000001 0.000000 -0.000004 -0.000125 -0.007123 17 Ag -0.000002 -0.000021 -0.000001 -0.000043 0.000154 0.003311 18 Ag 0.000005 -0.000005 0.000000 0.000143 0.000992 0.003169 13 14 15 16 17 18 1 C -0.002737 0.000416 -0.000324 0.000008 0.000112 0.000000 2 C 0.000235 -0.000046 0.000089 0.000005 -0.000018 -0.000031 3 C -0.000023 0.000012 -0.000037 -0.000011 -0.000020 0.000020 4 C -0.000037 0.000017 0.000010 -0.000023 0.000067 0.000164 5 C 0.000464 -0.000345 0.000281 0.000420 -0.000614 -0.002299 6 N 0.000211 0.000130 -0.000200 -0.000023 0.000101 0.000107 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000002 0.000005 8 H 0.001033 -0.000130 0.000086 0.000001 -0.000021 -0.000005 9 H 0.000018 -0.000002 0.000003 0.000000 -0.000001 0.000000 10 H 0.000002 0.000001 -0.000013 -0.000004 -0.000043 0.000143 11 H -0.000034 0.000047 0.000008 -0.000125 0.000154 0.000992 12 Ag -0.026589 0.014984 0.016148 -0.007123 0.003311 0.003169 13 Ag 0.571432 -0.053265 0.001176 0.000666 -0.001686 -0.000182 14 Ag -0.053265 0.091791 0.039181 -0.009321 0.003069 0.000662 15 Ag 0.001176 0.039181 -0.002239 -0.018486 -0.005983 0.000399 16 Ag 0.000666 -0.009321 -0.018486 0.328779 0.008630 -0.006088 17 Ag -0.001686 0.003069 -0.005983 0.008630 -0.006908 -0.000855 18 Ag -0.000182 0.000662 0.000399 -0.006088 -0.000855 0.062307 Mulliken atomic spin densities: 1 1 C 0.001225 2 C -0.000623 3 C 0.001838 4 C -0.000850 5 C 0.000934 6 N -0.001613 7 H -0.000116 8 H 0.000148 9 H 0.000015 10 H 0.000082 11 H 0.000538 12 Ag 0.035331 13 Ag 0.490683 14 Ag 0.087202 15 Ag 0.030097 16 Ag 0.297306 17 Ag -0.000707 18 Ag 0.058509 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.089734 2 C -0.076386 3 C 0.093180 4 C -0.133522 5 C 0.062069 6 N -0.304778 7 H 0.048303 8 H 0.067198 9 H 0.045418 10 H 0.083863 11 H 0.055949 12 Ag 0.315958 13 Ag -0.242726 14 Ag 0.151782 15 Ag -0.163008 16 Ag -0.005548 17 Ag 0.057010 18 Ag -0.144496 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.156932 2 C -0.030968 3 C 0.141483 4 C -0.049658 5 C 0.118017 6 N -0.304778 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.315958 13 Ag -0.242726 14 Ag 0.151782 15 Ag -0.163008 16 Ag -0.005548 17 Ag 0.057010 18 Ag -0.144496 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 21963.8975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2699 Y= -1.5517 Z= 3.6581 Tot= 4.5762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.9784 YY= -178.4431 ZZ= -170.3054 XY= -11.6636 XZ= 3.1167 YZ= 8.5513 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4027 YY= 2.1325 ZZ= 10.2702 XY= -11.6636 XZ= 3.1167 YZ= 8.5513 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2208.8158 YYY= -142.3345 ZZZ= 1382.3890 XYY= -700.3754 XXY= -150.8409 XXZ= 478.1320 XZZ= -656.5680 YZZ= -61.2394 YYZ= 477.8788 XYZ= 46.2618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-24248.7380 YYYY= -1801.5605 ZZZZ=-12208.1485 XXXY= -1293.9517 XXXZ= 5239.3771 YYYX= -451.4787 YYYZ= -293.0027 ZZZX= 5095.6699 ZZZY= -203.7564 XXYY= -4186.7826 XXZZ= -5935.9989 YYZZ= -2452.8718 XXYZ= 240.5446 YYXZ= 1788.6127 ZZXY= -226.5302 N-N= 1.764362109596D+03 E-N=-6.300251029855D+03 KE= 6.246261550394D+02 Exact polarizability: 690.800 -32.333 359.522 143.061 99.999 450.730 Approx polarizability:1320.102 -94.231 699.113 308.361 217.239 818.601 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00149 1.67336 0.59710 0.55817 2 C(13) 0.00017 0.18714 0.06678 0.06242 3 C(13) 0.00026 0.29748 0.10615 0.09923 4 C(13) -0.00026 -0.28995 -0.10346 -0.09672 5 C(13) 0.00324 3.64008 1.29887 1.21420 6 N(14) -0.00323 -1.04418 -0.37259 -0.34830 7 H(1) -0.00003 -0.12693 -0.04529 -0.04234 8 H(1) 0.00005 0.24003 0.08565 0.08006 9 H(1) 0.00000 -0.00036 -0.00013 -0.00012 10 H(1) 0.00001 0.03020 0.01077 0.01007 11 H(1) -0.00008 -0.35877 -0.12802 -0.11967 12 Ag(107 0.00000 -0.00003 -0.00001 -0.00001 13 Ag(107 0.00005 -0.00818 -0.00292 -0.00273 14 Ag(107 0.00000 -0.00080 -0.00028 -0.00027 15 Ag(107 0.00000 0.00003 0.00001 0.00001 16 Ag(107 0.00003 -0.00578 -0.00206 -0.00193 17 Ag(107 0.00000 0.00015 0.00005 0.00005 18 Ag(107 0.00000 -0.00073 -0.00026 -0.00024 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000459 -0.000590 0.001049 2 Atom -0.000039 -0.001030 0.001069 3 Atom -0.001083 0.001464 -0.000381 4 Atom 0.000073 -0.001284 0.001211 5 Atom 0.001582 -0.001299 -0.000283 6 Atom 0.002481 -0.001351 -0.001130 7 Atom -0.000248 -0.000271 0.000519 8 Atom -0.000607 -0.001207 0.001814 9 Atom -0.000181 -0.000412 0.000593 10 Atom -0.000131 -0.000397 0.000528 11 Atom 0.000346 -0.001017 0.000672 12 Atom 0.007239 -0.008174 0.000936 13 Atom -0.013808 0.002040 0.011768 14 Atom 0.001566 -0.010556 0.008990 15 Atom 0.005565 -0.007854 0.002289 16 Atom -0.006878 0.006319 0.000560 17 Atom -0.002390 0.006227 -0.003837 18 Atom -0.000211 -0.000893 0.001104 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001301 0.001395 -0.001043 2 Atom 0.000144 -0.000320 0.000444 3 Atom -0.000379 -0.000037 -0.000251 4 Atom 0.000424 0.000009 0.000486 5 Atom -0.002243 -0.001977 0.001205 6 Atom 0.000457 0.000579 -0.000418 7 Atom -0.000031 -0.000109 0.000069 8 Atom 0.000160 0.000223 -0.000413 9 Atom -0.000013 -0.000196 -0.000049 10 Atom 0.000064 -0.000118 0.000145 11 Atom 0.000902 -0.000359 0.000389 12 Atom -0.006913 -0.009278 0.004510 13 Atom 0.005873 -0.000916 0.000758 14 Atom -0.000708 0.017941 -0.002266 15 Atom -0.004379 0.004375 -0.000524 16 Atom 0.000659 -0.002421 0.005229 17 Atom -0.005291 -0.001555 0.004483 18 Atom 0.002651 0.002313 0.002101 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.248 -0.089 -0.083 0.7374 0.6656 -0.1151 1 C(13) Bbb -0.0008 -0.108 -0.038 -0.036 -0.4381 0.6010 0.6685 Bcc 0.0027 0.356 0.127 0.119 0.5141 -0.4425 0.7348 Baa -0.0012 -0.155 -0.055 -0.052 -0.1850 0.9583 -0.2176 2 C(13) Bbb -0.0001 -0.009 -0.003 -0.003 0.9570 0.2261 0.1818 Bcc 0.0012 0.164 0.059 0.055 -0.2234 0.1746 0.9590 Baa -0.0011 -0.154 -0.055 -0.051 0.9835 0.1521 0.0976 3 C(13) Bbb -0.0004 -0.054 -0.019 -0.018 -0.1149 0.1096 0.9873 Bcc 0.0015 0.208 0.074 0.069 -0.1395 0.9823 -0.1252 Baa -0.0015 -0.199 -0.071 -0.067 -0.2579 0.9510 -0.1704 4 C(13) Bbb 0.0002 0.024 0.008 0.008 0.9633 0.2395 -0.1213 Bcc 0.0013 0.176 0.063 0.059 0.0745 0.1955 0.9779 Baa -0.0025 -0.340 -0.121 -0.113 0.4441 0.8917 -0.0872 5 C(13) Bbb -0.0015 -0.203 -0.072 -0.068 0.4580 -0.1422 0.8775 Bcc 0.0040 0.543 0.194 0.181 0.7701 -0.4296 -0.4716 Baa -0.0018 -0.069 -0.025 -0.023 -0.1662 0.7626 0.6251 6 N(14) Bbb -0.0008 -0.031 -0.011 -0.010 -0.0462 -0.6393 0.7676 Bcc 0.0026 0.101 0.036 0.034 0.9850 0.0987 0.1415 Baa -0.0003 -0.156 -0.056 -0.052 0.5842 0.8116 0.0089 7 H(1) Bbb -0.0002 -0.132 -0.047 -0.044 0.7995 -0.5774 0.1657 Bcc 0.0005 0.289 0.103 0.096 -0.1396 0.0897 0.9861 Baa -0.0013 -0.701 -0.250 -0.234 -0.2618 0.9542 0.1447 8 H(1) Bbb -0.0006 -0.305 -0.109 -0.102 0.9618 0.2704 -0.0431 Bcc 0.0019 1.006 0.359 0.336 0.0803 -0.1279 0.9885 Baa -0.0004 -0.222 -0.079 -0.074 0.1124 0.9912 0.0699 9 H(1) Bbb -0.0002 -0.120 -0.043 -0.040 0.9665 -0.1254 0.2239 Bcc 0.0006 0.342 0.122 0.114 -0.2307 -0.0424 0.9721 Baa -0.0004 -0.235 -0.084 -0.079 -0.2640 0.9487 -0.1742 10 H(1) Bbb -0.0001 -0.067 -0.024 -0.022 0.9523 0.2851 0.1093 Bcc 0.0006 0.302 0.108 0.101 -0.1534 0.1370 0.9786 Baa -0.0016 -0.844 -0.301 -0.281 -0.4470 0.8669 -0.2208 11 H(1) Bbb 0.0006 0.345 0.123 0.115 0.5476 0.4603 0.6987 Bcc 0.0009 0.499 0.178 0.167 0.7073 0.1915 -0.6805 Baa -0.0109 0.237 0.085 0.079 0.2938 0.9470 -0.1301 12 Ag(107 Bbb -0.0057 0.123 0.044 0.041 0.5605 -0.0604 0.8260 Bcc 0.0166 -0.361 -0.129 -0.120 0.7743 -0.3156 -0.5485 Baa -0.0158 0.343 0.122 0.114 0.9485 -0.3141 0.0402 13 Ag(107 Bbb 0.0040 -0.086 -0.031 -0.029 0.3160 0.9472 -0.0548 Bcc 0.0118 -0.257 -0.092 -0.086 -0.0208 0.0647 0.9977 Baa -0.0133 0.289 0.103 0.097 0.7237 -0.3159 -0.6136 14 Ag(107 Bbb -0.0104 0.226 0.081 0.075 0.2841 0.9466 -0.1522 Bcc 0.0237 -0.515 -0.184 -0.172 0.6289 -0.0642 0.7748 Baa -0.0092 0.200 0.071 0.067 0.3029 0.9503 -0.0719 15 Ag(107 Bbb -0.0003 0.006 0.002 0.002 -0.4758 0.2162 0.8526 Bcc 0.0095 -0.206 -0.074 -0.069 0.8258 -0.2240 0.5176 Baa -0.0080 0.173 0.062 0.058 0.9134 -0.1763 0.3670 16 Ag(107 Bbb -0.0015 0.032 0.011 0.011 -0.4050 -0.4863 0.7743 Bcc 0.0094 -0.205 -0.073 -0.068 -0.0419 0.8558 0.5156 Baa -0.0057 0.124 0.044 0.041 -0.3580 -0.4631 0.8108 17 Ag(107 Bbb -0.0046 0.100 0.036 0.033 0.8449 0.2089 0.4924 Bcc 0.0103 -0.224 -0.080 -0.075 -0.3974 0.8613 0.3165 Baa -0.0032 0.070 0.025 0.023 -0.6515 0.7584 -0.0200 18 Ag(107 Bbb -0.0016 0.034 0.012 0.011 -0.5015 -0.4107 0.7615 Bcc 0.0048 -0.104 -0.037 -0.035 0.5693 0.5061 0.6479 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 04:55:26 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-8.93036515D-01-6.10472686D-01 1.43922113D+00 Polarizability= 6.90799946D+02-3.23325739D+01 3.59521689D+02 1.43061087D+02 9.99994126D+01 4.50729620D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290806 0.000091807 0.000221551 2 6 0.000107774 0.000050977 -0.000292568 3 6 0.000173928 0.000113295 -0.000015672 4 6 -0.000119506 0.000084870 0.000482083 5 6 -0.000121557 -0.000082083 -0.000346515 6 7 -0.000414387 -0.000003800 0.000408469 7 1 0.000175577 0.000001606 0.000070151 8 1 0.000056599 -0.000017848 -0.000262509 9 1 -0.000090446 -0.000098973 0.000099848 10 1 0.000035115 -0.000056174 -0.000048197 11 1 0.000229408 0.000019224 -0.000043559 12 47 0.000291091 -0.000185263 -0.000515760 13 47 -0.000636498 0.000133068 0.000123199 14 47 0.000508032 -0.000218770 0.000051490 15 47 -0.000052572 -0.000014398 0.000033382 16 47 -0.000032649 0.000064368 -0.000052361 17 47 -0.000328880 0.000160007 0.000070920 18 47 -0.000071834 -0.000041914 0.000016049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636498 RMS 0.000215454 Leave Link 716 at Wed Jul 16 04:55:37 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Wed Jul 16 04:55:48 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.8075232768 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 04:55:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 04:56:15 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1766.9663466497 hartrees. Leave Link 303 at Wed Jul 16 04:56:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 04:56:37 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84228646844 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84228646844 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 4.61D-04 BMatP= 4.61D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.049 Goal= None Shift= 0.000 GapD= 0.049 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.79D-04 MaxDP=1.60D-02 OVMax= 5.37D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84250863007 Delta-E= -0.000222161635 Rises=F Damp=T DIIS: error= 4.98D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84250863007 IErMin= 2 ErrMin= 4.98D-04 ErrMax= 4.98D-04 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 4.61D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: -0.559D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.556D+00 0.156D+01 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=4.57D-03 DE=-2.22D-04 OVMax= 2.41D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.84290645548 Delta-E= -0.000397825411 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84290645548 IErMin= 3 ErrMin= 2.42D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 6.98D-05 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: -0.271D+00 0.767D+00 0.505D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.271D+00 0.765D+00 0.506D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=1.08D-03 DE=-3.98D-04 OVMax= 2.02D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84292935274 Delta-E= -0.000022897260 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84292935274 IErMin= 4 ErrMin= 4.04D-05 ErrMax= 4.04D-05 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 6.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-01-0.406D-01 0.124D+00 0.857D+00 Coeff: 0.588D-01-0.406D-01 0.124D+00 0.857D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=8.67D-04 DE=-2.29D-05 OVMax= 1.48D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.84293097509 Delta-E= -0.000001622347 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84293097509 IErMin= 5 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 9.23D-07 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-01-0.860D-01 0.128D-01 0.441D+00 0.576D+00 Coeff: 0.563D-01-0.860D-01 0.128D-01 0.441D+00 0.576D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=1.84D-04 DE=-1.62D-06 OVMax= 5.26D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84293131553 Delta-E= -0.000000340443 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84293131553 IErMin= 6 ErrMin= 6.30D-06 ErrMax= 6.30D-06 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 9.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-01-0.343D-01-0.977D-02 0.102D+00 0.295D+00 0.627D+00 Coeff: 0.202D-01-0.343D-01-0.977D-02 0.102D+00 0.295D+00 0.627D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=1.38D-04 DE=-3.40D-07 OVMax= 3.00D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84293137452 Delta-E= -0.000000058985 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84293137452 IErMin= 7 ErrMin= 3.72D-06 ErrMax= 3.72D-06 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.471D-02-0.585D-02-0.180D-01 0.531D-01 0.289D+00 Coeff-Com: 0.684D+00 Coeff: 0.203D-02-0.471D-02-0.585D-02-0.180D-01 0.531D-01 0.289D+00 Coeff: 0.684D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=6.83D-05 DE=-5.90D-08 OVMax= 2.05D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84293138706 Delta-E= -0.000000012537 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84293138706 IErMin= 7 ErrMin= 3.72D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-02 0.788D-02-0.120D-02-0.485D-01-0.587D-01 0.186D-01 Coeff-Com: 0.504D+00 0.583D+00 Coeff: -0.524D-02 0.788D-02-0.120D-02-0.485D-01-0.587D-01 0.186D-01 Coeff: 0.504D+00 0.583D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.28D-07 MaxDP=4.64D-05 DE=-1.25D-08 OVMax= 1.19D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84293139256 Delta-E= -0.000000005503 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84293139256 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 9.42D-10 BMatP= 7.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.616D-02 0.550D-03-0.236D-01-0.448D-01-0.553D-01 Coeff-Com: 0.121D+00 0.318D+00 0.683D+00 Coeff: -0.379D-02 0.616D-02 0.550D-03-0.236D-01-0.448D-01-0.553D-01 Coeff: 0.121D+00 0.318D+00 0.683D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=3.00D-05 DE=-5.50D-09 OVMax= 6.03D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84293139362 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 5.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84293139362 IErMin=10 ErrMin= 5.09D-07 ErrMax= 5.09D-07 EMaxC= 1.00D-01 BMatC= 2.10D-10 BMatP= 9.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-03 0.124D-02 0.520D-03 0.349D-03-0.684D-02-0.326D-01 Coeff-Com: -0.582D-01 0.218D-01 0.371D+00 0.703D+00 Coeff: -0.651D-03 0.124D-02 0.520D-03 0.349D-03-0.684D-02-0.326D-01 Coeff: -0.582D-01 0.218D-01 0.371D+00 0.703D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.00D-05 DE=-1.06D-09 OVMax= 3.37D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.84293139380 Delta-E= -0.000000000185 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84293139380 IErMin=11 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 2.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.498D-03 0.120D-03 0.362D-02 0.369D-02-0.586D-02 Coeff-Com: -0.385D-01-0.476D-01 0.353D-01 0.321D+00 0.729D+00 Coeff: 0.344D-03-0.498D-03 0.120D-03 0.362D-02 0.369D-02-0.586D-02 Coeff: -0.385D-01-0.476D-01 0.353D-01 0.321D+00 0.729D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=4.27D-06 DE=-1.85D-10 OVMax= 1.15D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.84293139384 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 6.92D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84293139384 IErMin=12 ErrMin= 6.92D-08 ErrMax= 6.92D-08 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 3.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.307D-03-0.241D-04 0.132D-02 0.198D-02 0.178D-02 Coeff-Com: -0.827D-02-0.196D-01-0.261D-01 0.355D-01 0.280D+00 0.733D+00 Coeff: 0.189D-03-0.307D-03-0.241D-04 0.132D-02 0.198D-02 0.178D-02 Coeff: -0.827D-02-0.196D-01-0.261D-01 0.355D-01 0.280D+00 0.733D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=8.52D-07 DE=-3.41D-11 OVMax= 2.66D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.84293139383 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1268.84293139384 IErMin=13 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-04-0.673D-04-0.331D-04 0.407D-04 0.419D-03 0.215D-02 Coeff-Com: 0.264D-02-0.826D-03-0.198D-01-0.506D-01-0.104D-01 0.416D+00 Coeff-Com: 0.660D+00 Coeff: 0.355D-04-0.673D-04-0.331D-04 0.407D-04 0.419D-03 0.215D-02 Coeff: 0.264D-02-0.826D-03-0.198D-01-0.506D-01-0.104D-01 0.416D+00 Coeff: 0.660D+00 Gap= 0.070 Goal= None Shift= 0.000 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.98D-09 MaxDP=6.45D-07 DE= 4.55D-12 OVMax= 1.44D-06 SCF Done: E(UB+HF-LYP) = -1268.84293139 A.U. after 13 cycles Convg = 0.8979D-08 -V/T = 3.0314 S**2 = 0.7582 KE= 6.246191065914D+02 PE=-6.302786265921D+03 EE= 2.642357881286D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Leave Link 502 at Wed Jul 16 05:00:18 2008, MaxMem= 1009254400 cpu: 837.5 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.70055179D-01 **** Warning!!: The smallest beta delta epsilon is 0.46150499D-01 Leave Link 801 at Wed Jul 16 05:00:29 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 05:00:49 2008, MaxMem= 1009254400 cpu: 34.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 05:01:00 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. Leave Link 1110 at Wed Jul 16 05:13:27 2008, MaxMem= 1009254400 cpu: 2934.8 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365088. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 2 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 7.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 62 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.645589D+03 2 -0.372930D+02 0.360857D+03 3 0.118827D+03 0.959952D+02 0.435823D+03 Isotropic polarizability for W= 0.000000 480.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 05:23:33 2008, MaxMem= 1009254400 cpu: 2374.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40024 -10.27550 -10.26804 -10.25524 -10.24663 Alpha occ. eigenvalues -- -10.24270 -3.61724 -3.61524 -3.60069 -3.59995 Alpha occ. eigenvalues -- -3.59336 -3.58471 -3.56447 -2.25831 -2.25644 Alpha occ. eigenvalues -- -2.25456 -2.25433 -2.25395 -2.25097 -2.24059 Alpha occ. eigenvalues -- -2.24036 -2.23920 -2.23810 -2.23739 -2.23604 Alpha occ. eigenvalues -- -2.23367 -2.23172 -2.22988 -2.22504 -2.22283 Alpha occ. eigenvalues -- -2.22115 -2.20512 -2.20167 -2.20108 -0.99567 Alpha occ. eigenvalues -- -0.84674 -0.80757 -0.67508 -0.67012 -0.57147 Alpha occ. eigenvalues -- -0.52494 -0.50877 -0.47394 -0.45812 -0.44287 Alpha occ. eigenvalues -- -0.40704 -0.38732 -0.38016 -0.36794 -0.36111 Alpha occ. eigenvalues -- -0.36030 -0.35586 -0.35185 -0.34586 -0.34491 Alpha occ. eigenvalues -- -0.34454 -0.33957 -0.33849 -0.33619 -0.33354 Alpha occ. eigenvalues -- -0.32868 -0.32688 -0.32541 -0.32404 -0.32321 Alpha occ. eigenvalues -- -0.32152 -0.32088 -0.31905 -0.31797 -0.31522 Alpha occ. eigenvalues -- -0.31228 -0.31130 -0.30879 -0.30739 -0.30594 Alpha occ. eigenvalues -- -0.30519 -0.30475 -0.30015 -0.28862 -0.28847 Alpha occ. eigenvalues -- -0.28694 -0.28310 -0.28086 -0.27738 -0.25396 Alpha occ. eigenvalues -- -0.22311 -0.17266 -0.15909 Alpha virt. eigenvalues -- -0.08903 -0.07819 -0.06802 -0.06032 -0.05579 Alpha virt. eigenvalues -- -0.04514 -0.02948 -0.01582 -0.00842 -0.00696 Alpha virt. eigenvalues -- -0.00012 0.00417 0.01654 0.02057 0.03028 Alpha virt. eigenvalues -- 0.03326 0.03522 0.04285 0.04625 0.05007 Alpha virt. eigenvalues -- 0.05888 0.06007 0.06160 0.06254 0.07771 Alpha virt. eigenvalues -- 0.08344 0.08697 0.08791 0.09082 0.09626 Alpha virt. eigenvalues -- 0.09951 0.10601 0.11581 0.12031 0.12215 Alpha virt. eigenvalues -- 0.12491 0.12981 0.13093 0.13829 0.14841 Alpha virt. eigenvalues -- 0.15364 0.15981 0.16526 0.17424 0.18831 Alpha virt. eigenvalues -- 0.19132 0.20420 0.21217 0.22612 0.23019 Alpha virt. eigenvalues -- 0.23490 0.23931 0.25336 0.28164 0.29071 Alpha virt. eigenvalues -- 0.30012 0.30921 0.32400 0.33768 0.35002 Alpha virt. eigenvalues -- 0.35425 0.36618 0.37612 0.38453 0.40237 Alpha virt. eigenvalues -- 0.41145 0.42690 0.43690 0.44690 0.47470 Alpha virt. eigenvalues -- 0.49654 0.51826 0.52188 0.53093 0.53956 Alpha virt. eigenvalues -- 0.54887 0.55957 0.56900 0.58280 0.58977 Alpha virt. eigenvalues -- 0.59568 0.60956 0.61790 0.62351 0.62740 Alpha virt. eigenvalues -- 0.63228 0.64356 0.64911 0.66346 0.68174 Alpha virt. eigenvalues -- 0.68981 0.69548 0.70668 0.71202 0.71632 Alpha virt. eigenvalues -- 0.74400 0.75165 0.76651 0.78297 0.79735 Alpha virt. 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-0.47387 -0.45814 -0.44284 Beta occ. eigenvalues -- -0.40702 -0.38708 -0.37807 -0.36618 -0.36057 Beta occ. eigenvalues -- -0.35857 -0.35466 -0.35066 -0.34495 -0.34413 Beta occ. eigenvalues -- -0.34354 -0.33895 -0.33796 -0.33558 -0.33287 Beta occ. eigenvalues -- -0.32783 -0.32587 -0.32366 -0.32293 -0.32212 Beta occ. eigenvalues -- -0.32020 -0.31912 -0.31748 -0.31729 -0.31376 Beta occ. eigenvalues -- -0.31154 -0.31084 -0.30781 -0.30684 -0.30540 Beta occ. eigenvalues -- -0.30503 -0.30449 -0.29934 -0.28842 -0.28832 Beta occ. eigenvalues -- -0.28608 -0.28295 -0.28059 -0.27696 -0.24770 Beta occ. eigenvalues -- -0.21627 -0.16776 Beta virt. eigenvalues -- -0.12161 -0.08566 -0.07783 -0.06481 -0.05583 Beta virt. eigenvalues -- -0.05244 -0.04230 -0.02642 -0.01183 -0.00648 Beta virt. eigenvalues -- -0.00373 0.00378 0.00555 0.01942 0.02221 Beta virt. eigenvalues -- 0.03082 0.03478 0.03660 0.04367 0.04701 Beta virt. eigenvalues -- 0.05054 0.05973 0.06048 0.06223 0.06442 Beta virt. eigenvalues -- 0.07918 0.08429 0.08804 0.08866 0.09254 Beta virt. eigenvalues -- 0.09675 0.10057 0.10687 0.11735 0.12124 Beta virt. eigenvalues -- 0.12312 0.12669 0.13164 0.13238 0.14001 Beta virt. eigenvalues -- 0.14976 0.15530 0.16013 0.16641 0.17832 Beta virt. eigenvalues -- 0.18881 0.19247 0.20523 0.21482 0.22781 Beta virt. eigenvalues -- 0.23147 0.23601 0.24042 0.25415 0.28230 Beta virt. eigenvalues -- 0.29181 0.30034 0.31105 0.32499 0.33807 Beta virt. eigenvalues -- 0.35032 0.35447 0.36624 0.37636 0.38489 Beta virt. eigenvalues -- 0.40237 0.41159 0.42736 0.43699 0.44788 Beta virt. eigenvalues -- 0.47503 0.49987 0.52101 0.52485 0.53326 Beta virt. eigenvalues -- 0.54041 0.55160 0.56291 0.57134 0.58482 Beta virt. eigenvalues -- 0.59182 0.59797 0.61089 0.61862 0.62502 Beta virt. eigenvalues -- 0.63053 0.63407 0.64575 0.65106 0.66553 Beta virt. eigenvalues -- 0.68265 0.69210 0.69722 0.70833 0.71406 Beta virt. eigenvalues -- 0.71831 0.74830 0.75390 0.76841 0.78450 Beta virt. eigenvalues -- 0.79868 0.80792 0.82533 0.84084 0.84424 Beta virt. eigenvalues -- 0.86487 0.86576 0.89216 0.90860 0.94441 Beta virt. eigenvalues -- 0.96003 1.02434 1.03263 1.05360 1.08028 Beta virt. eigenvalues -- 1.08867 1.10448 1.11079 1.14863 1.18403 Beta virt. eigenvalues -- 1.23196 1.27509 1.39222 1.44480 1.53271 Beta virt. eigenvalues -- 1.68490 1.79358 1.80901 1.98290 2.22000 Beta virt. eigenvalues -- 2.95184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.240481 0.462982 -0.070613 -0.021377 -0.183087 0.432085 2 C 0.462982 5.066339 0.519531 -0.051670 -0.021657 -0.048477 3 C -0.070613 0.519531 5.018119 0.514125 -0.067831 -0.033619 4 C -0.021377 -0.051670 0.514125 5.056440 0.455016 -0.044717 5 C -0.183087 -0.021657 -0.067831 0.455016 5.287793 0.410154 6 N 0.432085 -0.048477 -0.033619 -0.044717 0.410154 6.453656 7 H 0.003997 -0.026118 0.325958 -0.024203 0.004360 -0.000161 8 H 0.329959 -0.041005 0.004822 -0.000776 0.005001 -0.024608 9 H -0.018159 0.317640 -0.018068 0.003526 0.000691 0.003470 10 H 0.000674 0.003865 -0.023463 0.319271 -0.018431 0.003542 11 H 0.004037 -0.000690 0.005213 -0.034256 0.319618 -0.024503 12 Ag -0.006105 -0.001163 -0.004011 0.001394 -0.016234 0.092103 13 Ag -0.001821 0.001167 -0.000202 0.000468 -0.002646 0.003677 14 Ag 0.000348 -0.000110 -0.000111 -0.000242 0.000543 -0.005477 15 Ag -0.003198 0.000554 0.000395 0.000875 0.005746 0.005696 16 Ag 0.000034 0.000040 -0.000054 -0.000039 -0.000228 0.000427 17 Ag 0.000274 -0.000352 -0.000210 -0.000482 -0.013202 -0.002290 18 Ag -0.000494 0.000280 0.000400 0.003924 -0.017419 0.000469 7 8 9 10 11 12 1 C 0.003997 0.329959 -0.018159 0.000674 0.004037 -0.006105 2 C -0.026118 -0.041005 0.317640 0.003865 -0.000690 -0.001163 3 C 0.325958 0.004822 -0.018068 -0.023463 0.005213 -0.004011 4 C -0.024203 -0.000776 0.003526 0.319271 -0.034256 0.001394 5 C 0.004360 0.005001 0.000691 -0.018431 0.319618 -0.016234 6 N -0.000161 -0.024608 0.003470 0.003542 -0.024503 0.092103 7 H 0.472905 -0.000067 -0.001575 -0.001644 -0.000056 0.000779 8 H -0.000067 0.469705 0.001041 0.000002 -0.000092 0.010865 9 H -0.001575 0.001041 0.468471 -0.000086 0.000002 0.001721 10 H -0.001644 0.000002 -0.000086 0.460511 0.000608 -0.000232 11 H -0.000056 -0.000092 0.000002 0.000608 0.426761 0.003066 12 Ag 0.000779 0.010865 0.001721 -0.000232 0.003066 18.457408 13 Ag 0.000014 -0.003300 -0.000282 0.000025 0.000199 0.062189 14 Ag 0.000010 -0.000809 0.000015 0.000013 0.000347 0.088251 15 Ag -0.000088 0.000062 0.000130 -0.000012 -0.003371 0.048550 16 Ag 0.000005 -0.000033 -0.000001 0.000127 -0.000087 0.011403 17 Ag -0.000075 0.000152 0.000001 0.002924 0.012599 0.016971 18 Ag 0.000073 0.000041 -0.000055 0.003405 0.014441 0.006087 13 14 15 16 17 18 1 C -0.001821 0.000348 -0.003198 0.000034 0.000274 -0.000494 2 C 0.001167 -0.000110 0.000554 0.000040 -0.000352 0.000280 3 C -0.000202 -0.000111 0.000395 -0.000054 -0.000210 0.000400 4 C 0.000468 -0.000242 0.000875 -0.000039 -0.000482 0.003924 5 C -0.002646 0.000543 0.005746 -0.000228 -0.013202 -0.017419 6 N 0.003677 -0.005477 0.005696 0.000427 -0.002290 0.000469 7 H 0.000014 0.000010 -0.000088 0.000005 -0.000075 0.000073 8 H -0.003300 -0.000809 0.000062 -0.000033 0.000152 0.000041 9 H -0.000282 0.000015 0.000130 -0.000001 0.000001 -0.000055 10 H 0.000025 0.000013 -0.000012 0.000127 0.002924 0.003405 11 H 0.000199 0.000347 -0.003371 -0.000087 0.012599 0.014441 12 Ag 0.062189 0.088251 0.048550 0.011403 0.016971 0.006087 13 Ag 18.977740 0.069554 0.034708 0.001961 -0.003834 0.000263 14 Ag 0.069554 18.635094 0.110290 -0.004736 0.011410 -0.000284 15 Ag 0.034708 0.110290 18.694379 0.116114 0.027450 0.012196 16 Ag 0.001961 -0.004736 0.116114 18.801785 0.102030 -0.001836 17 Ag -0.003834 0.011410 0.027450 0.102030 18.689774 0.227904 18 Ag 0.000263 -0.000284 0.012196 -0.001836 0.227904 18.978217 Mulliken atomic charges: 1 1 C -0.170016 2 C -0.181155 3 C -0.170381 4 C -0.177277 5 C -0.148187 6 N -0.221425 7 H 0.245886 8 H 0.249040 9 H 0.241518 10 H 0.248901 11 H 0.276163 12 Ag 0.226959 13 Ag -0.139878 14 Ag 0.095894 15 Ag -0.050477 16 Ag -0.026911 17 Ag -0.071043 18 Ag -0.227611 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079025 2 C 0.060363 3 C 0.075505 4 C 0.071624 5 C 0.127977 6 N -0.221425 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.226959 13 Ag -0.139878 14 Ag 0.095894 15 Ag -0.050477 16 Ag -0.026911 17 Ag -0.071043 18 Ag -0.227611 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006418 -0.001016 0.000018 -0.000015 -0.000015 -0.000847 2 C -0.001016 0.000284 -0.000449 0.000039 0.000023 0.000095 3 C 0.000018 -0.000449 0.002422 0.000081 -0.000092 0.000052 4 C -0.000015 0.000039 0.000081 -0.001288 -0.000224 0.000123 5 C -0.000015 0.000023 -0.000092 -0.000224 0.008063 -0.000861 6 N -0.000847 0.000095 0.000052 0.000123 -0.000861 -0.004429 7 H -0.000006 -0.000009 -0.000008 -0.000022 0.000009 0.000000 8 H -0.000687 0.000076 -0.000023 0.000001 0.000027 0.000203 9 H -0.000034 0.000062 -0.000007 -0.000001 -0.000003 -0.000003 10 H -0.000003 -0.000006 0.000002 0.000071 -0.000095 0.000001 11 H 0.000001 -0.000010 0.000001 0.000047 -0.000889 0.000123 12 Ag -0.000004 -0.000023 0.000041 0.000125 -0.003887 0.003655 13 Ag -0.002831 0.000203 -0.000028 -0.000037 0.000624 -0.000017 14 Ag 0.000422 -0.000043 0.000012 0.000018 -0.000351 0.000299 15 Ag -0.000270 0.000083 -0.000041 -0.000001 0.000317 -0.000384 16 Ag 0.000011 0.000002 -0.000007 -0.000015 0.000317 -0.000026 17 Ag 0.000089 -0.000015 -0.000010 0.000063 -0.000647 0.000137 18 Ag -0.000002 -0.000018 -0.000002 0.000075 -0.001389 0.000085 7 8 9 10 11 12 1 C -0.000006 -0.000687 -0.000034 -0.000003 0.000001 -0.000004 2 C -0.000009 0.000076 0.000062 -0.000006 -0.000010 -0.000023 3 C -0.000008 -0.000023 -0.000007 0.000002 0.000001 0.000041 4 C -0.000022 0.000001 -0.000001 0.000071 0.000047 0.000125 5 C 0.000009 0.000027 -0.000003 -0.000095 -0.000889 -0.003887 6 N 0.000000 0.000203 -0.000003 0.000001 0.000123 0.003655 7 H -0.000087 0.000000 -0.000001 0.000002 0.000000 -0.000002 8 H 0.000000 -0.000141 -0.000003 0.000000 -0.000001 -0.000264 9 H -0.000001 -0.000003 0.000008 0.000000 0.000000 -0.000020 10 H 0.000002 0.000000 0.000000 0.000011 0.000009 0.000022 11 H 0.000000 -0.000001 0.000000 0.000009 -0.000139 0.000504 12 Ag -0.000002 -0.000264 -0.000020 0.000022 0.000504 0.029432 13 Ag 0.000000 0.001043 0.000019 0.000002 -0.000042 -0.024854 14 Ag 0.000000 -0.000134 -0.000002 0.000000 0.000032 0.010833 15 Ag -0.000001 0.000083 0.000004 -0.000012 0.000000 0.020362 16 Ag 0.000000 0.000000 0.000000 -0.000003 -0.000086 -0.006598 17 Ag -0.000001 -0.000019 -0.000001 -0.000025 0.000164 0.002376 18 Ag 0.000003 -0.000002 0.000000 0.000080 0.000583 0.002574 13 14 15 16 17 18 1 C -0.002831 0.000422 -0.000270 0.000011 0.000089 -0.000002 2 C 0.000203 -0.000043 0.000083 0.000002 -0.000015 -0.000018 3 C -0.000028 0.000012 -0.000041 -0.000007 -0.000010 -0.000002 4 C -0.000037 0.000018 -0.000001 -0.000015 0.000063 0.000075 5 C 0.000624 -0.000351 0.000317 0.000317 -0.000647 -0.001389 6 N -0.000017 0.000299 -0.000384 -0.000026 0.000137 0.000085 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000003 8 H 0.001043 -0.000134 0.000083 0.000000 -0.000019 -0.000002 9 H 0.000019 -0.000002 0.000004 0.000000 -0.000001 0.000000 10 H 0.000002 0.000000 -0.000012 -0.000003 -0.000025 0.000080 11 H -0.000042 0.000032 0.000000 -0.000086 0.000164 0.000583 12 Ag -0.024854 0.010833 0.020362 -0.006598 0.002376 0.002574 13 Ag 0.597331 -0.057117 -0.002027 0.000944 -0.001988 -0.000290 14 Ag -0.057117 0.084203 0.048639 -0.007407 0.002692 0.000429 15 Ag -0.002027 0.048639 0.022558 -0.020005 -0.006524 -0.000161 16 Ag 0.000944 -0.007407 -0.020005 0.293027 0.012129 -0.003939 17 Ag -0.001988 0.002692 -0.006524 0.012129 0.002096 -0.001603 18 Ag -0.000290 0.000429 -0.000161 -0.003939 -0.001603 0.034919 Mulliken atomic spin densities: 1 1 C 0.001228 2 C -0.000723 3 C 0.001962 4 C -0.000962 5 C 0.000929 6 N -0.001795 7 H -0.000124 8 H 0.000160 9 H 0.000017 10 H 0.000057 11 H 0.000299 12 Ag 0.034273 13 Ag 0.510935 14 Ag 0.082524 15 Ag 0.062619 16 Ag 0.268343 17 Ag 0.008914 18 Ag 0.031344 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.090432 2 C -0.082890 3 C 0.100126 4 C -0.139621 5 C 0.066804 6 N -0.315747 7 H 0.049507 8 H 0.070432 9 H 0.054047 10 H 0.078528 11 H 0.062224 12 Ag 0.333487 13 Ag -0.169491 14 Ag 0.130612 15 Ag -0.084751 16 Ag -0.079863 17 Ag 0.097081 18 Ag -0.260918 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160864 2 C -0.028843 3 C 0.149634 4 C -0.061093 5 C 0.129029 6 N -0.315747 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.333487 13 Ag -0.169491 14 Ag 0.130612 15 Ag -0.084751 16 Ag -0.079863 17 Ag 0.097081 18 Ag -0.260918 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 21978.4220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3022 Y= -3.1114 Z= 2.5636 Tot= 6.6608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -216.0314 YY= -181.6314 ZZ= -163.6001 XY= -21.3152 XZ= 6.8773 YZ= 10.8302 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9438 YY= 5.4563 ZZ= 23.4875 XY= -21.3152 XZ= 6.8773 YZ= 10.8302 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2403.8620 YYY= -161.6499 ZZZ= 1341.6227 XYY= -727.7768 XXY= -214.7527 XXZ= 506.6752 XZZ= -671.1932 YZZ= -72.0035 YYZ= 476.0571 XYZ= 57.6966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-25870.6895 YYYY= -1860.6893 ZZZZ=-11956.1078 XXXY= -1752.6666 XXXZ= 5528.1657 YYYX= -582.7332 YYYZ= -270.7205 ZZZX= 5141.0043 ZZZY= -155.5976 XXYY= -4395.3841 XXZZ= -6036.4088 YYZZ= -2439.6850 XXYZ= 295.7111 YYXZ= 1797.3056 ZZXY= -276.6991 N-N= 1.766966346650D+03 E-N=-6.302786254842D+03 KE= 6.246191065914D+02 Exact polarizability: 645.589 -37.293 360.857 118.827 95.995 435.823 Approx polarizability:1177.486-118.780 691.698 225.056 196.076 760.609 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00165 1.85596 0.66225 0.61908 2 C(13) 0.00012 0.13346 0.04762 0.04452 3 C(13) 0.00028 0.31760 0.11333 0.10594 4 C(13) -0.00023 -0.25872 -0.09232 -0.08630 5 C(13) 0.00260 2.92707 1.04445 0.97637 6 N(14) -0.00363 -1.17227 -0.41829 -0.39103 7 H(1) -0.00003 -0.13593 -0.04850 -0.04534 8 H(1) 0.00005 0.20644 0.07366 0.06886 9 H(1) 0.00000 0.00097 0.00035 0.00032 10 H(1) 0.00000 0.02015 0.00719 0.00672 11 H(1) -0.00005 -0.23758 -0.08477 -0.07925 12 Ag(107 0.00000 0.00006 0.00002 0.00002 13 Ag(107 0.00005 -0.00923 -0.00329 -0.00308 14 Ag(107 0.00000 -0.00063 -0.00022 -0.00021 15 Ag(107 0.00000 -0.00044 -0.00016 -0.00015 16 Ag(107 0.00003 -0.00517 -0.00185 -0.00173 17 Ag(107 0.00000 -0.00003 -0.00001 -0.00001 18 Ag(107 0.00000 -0.00031 -0.00011 -0.00010 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000708 -0.000497 0.001205 2 Atom -0.000075 -0.001083 0.001157 3 Atom -0.001160 0.001560 -0.000400 4 Atom 0.000025 -0.001254 0.001229 5 Atom 0.000711 -0.000669 -0.000042 6 Atom 0.002653 -0.001194 -0.001459 7 Atom -0.000275 -0.000271 0.000546 8 Atom -0.000687 -0.001253 0.001940 9 Atom -0.000211 -0.000420 0.000632 10 Atom -0.000172 -0.000359 0.000531 11 Atom 0.000041 -0.000922 0.000880 12 Atom 0.008496 -0.009295 0.000798 13 Atom -0.014645 0.001673 0.012972 14 Atom 0.003956 -0.011400 0.007444 15 Atom 0.004193 -0.008205 0.004012 16 Atom -0.007537 0.006312 0.001226 17 Atom -0.002012 0.006090 -0.004078 18 Atom 0.000118 -0.000929 0.000811 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001402 0.001423 -0.001214 2 Atom 0.000170 -0.000306 0.000445 3 Atom -0.000465 -0.000005 -0.000243 4 Atom 0.000382 0.000011 0.000493 5 Atom -0.002087 -0.001480 0.001158 6 Atom 0.000528 0.000612 -0.000318 7 Atom -0.000042 -0.000090 0.000076 8 Atom 0.000182 0.000132 -0.000463 9 Atom -0.000018 -0.000204 -0.000053 10 Atom 0.000020 -0.000033 0.000180 11 Atom 0.000615 -0.000121 0.000510 12 Atom -0.007928 -0.008580 0.004339 13 Atom 0.005220 -0.000930 0.001028 14 Atom -0.001825 0.018704 -0.002694 15 Atom -0.003808 0.003998 -0.000604 16 Atom 0.001740 -0.002624 0.006028 17 Atom -0.005945 -0.002013 0.003998 18 Atom 0.002024 0.001958 0.001311 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -0.273 -0.097 -0.091 0.7746 0.6234 -0.1066 1 C(13) Bbb -0.0008 -0.114 -0.041 -0.038 -0.4145 0.6277 0.6589 Bcc 0.0029 0.386 0.138 0.129 0.4777 -0.4662 0.7446 Baa -0.0012 -0.163 -0.058 -0.054 -0.1983 0.9583 -0.2057 2 C(13) Bbb -0.0001 -0.011 -0.004 -0.004 0.9605 0.2318 0.1538 Bcc 0.0013 0.174 0.062 0.058 -0.1951 0.1670 0.9665 Baa -0.0012 -0.166 -0.059 -0.055 0.9843 0.1683 0.0541 3 C(13) Bbb -0.0004 -0.057 -0.020 -0.019 -0.0724 0.1046 0.9919 Bcc 0.0017 0.223 0.080 0.075 -0.1613 0.9802 -0.1151 Baa -0.0014 -0.194 -0.069 -0.065 -0.2466 0.9532 -0.1748 4 C(13) Bbb 0.0001 0.015 0.005 0.005 0.9669 0.2297 -0.1114 Bcc 0.0013 0.178 0.064 0.059 0.0660 0.1964 0.9783 Baa -0.0022 -0.293 -0.104 -0.098 0.5662 0.8225 -0.0536 5 C(13) Bbb -0.0011 -0.148 -0.053 -0.049 0.4324 -0.2411 0.8689 Bcc 0.0033 0.440 0.157 0.147 0.7018 -0.5151 -0.4922 Baa -0.0018 -0.070 -0.025 -0.023 -0.1772 0.5638 0.8067 6 N(14) Bbb -0.0010 -0.038 -0.014 -0.013 -0.0218 0.8172 -0.5760 Bcc 0.0028 0.108 0.039 0.036 0.9839 0.1196 0.1325 Baa -0.0003 -0.168 -0.060 -0.056 0.7421 0.6700 0.0181 7 H(1) Bbb -0.0002 -0.132 -0.047 -0.044 -0.6610 0.7361 -0.1453 Bcc 0.0006 0.301 0.107 0.100 -0.1107 0.0959 0.9892 Baa -0.0014 -0.735 -0.262 -0.245 -0.2788 0.9495 0.1437 8 H(1) Bbb -0.0006 -0.338 -0.121 -0.113 0.9596 0.2815 0.0013 Bcc 0.0020 1.073 0.383 0.358 0.0392 -0.1383 0.9896 Baa -0.0004 -0.228 -0.081 -0.076 0.1595 0.9840 0.0796 9 H(1) Bbb -0.0003 -0.135 -0.048 -0.045 0.9619 -0.1730 0.2119 Bcc 0.0007 0.363 0.130 0.121 -0.2223 -0.0428 0.9740 Baa -0.0004 -0.212 -0.076 -0.071 -0.1153 0.9745 -0.1927 10 H(1) Bbb -0.0002 -0.091 -0.032 -0.030 0.9926 0.1205 0.0156 Bcc 0.0006 0.303 0.108 0.101 -0.0384 0.1894 0.9811 Baa -0.0013 -0.715 -0.255 -0.238 -0.4130 0.8824 -0.2253 11 H(1) Bbb 0.0003 0.172 0.062 0.058 0.9094 0.3860 -0.1551 Bcc 0.0010 0.542 0.194 0.181 0.0499 0.2689 0.9619 Baa -0.0124 0.269 0.096 0.090 0.3142 0.9434 -0.1057 12 Ag(107 Bbb -0.0047 0.102 0.036 0.034 0.5116 -0.0745 0.8560 Bcc 0.0171 -0.372 -0.133 -0.124 0.7997 -0.3231 -0.5060 Baa -0.0162 0.352 0.126 0.117 0.9586 -0.2820 0.0405 13 Ag(107 Bbb 0.0031 -0.068 -0.024 -0.023 0.2843 0.9559 -0.0731 Bcc 0.0131 -0.284 -0.101 -0.095 -0.0181 0.0816 0.9965 Baa -0.0132 0.287 0.102 0.096 0.6911 -0.2878 -0.6629 14 Ag(107 Bbb -0.0115 0.251 0.089 0.084 0.2709 0.9536 -0.1315 Bcc 0.0248 -0.537 -0.192 -0.179 0.6700 -0.0887 0.7370 Baa -0.0093 0.202 0.072 0.067 0.2827 0.9583 -0.0414 15 Ag(107 Bbb 0.0006 -0.013 -0.005 -0.004 -0.6157 0.2144 0.7583 Bcc 0.0087 -0.189 -0.067 -0.063 0.7355 -0.1889 0.6506 Baa -0.0091 0.198 0.070 0.066 0.8953 -0.2462 0.3712 16 Ag(107 Bbb -0.0012 0.026 0.009 0.009 -0.4454 -0.4950 0.7460 Bcc 0.0103 -0.224 -0.080 -0.075 0.0000 0.8333 0.5529 Baa -0.0055 0.119 0.042 0.040 -0.1028 -0.3720 0.9225 17 Ag(107 Bbb -0.0051 0.111 0.040 0.037 0.8893 0.3811 0.2528 Bcc 0.0106 -0.230 -0.082 -0.077 -0.4456 0.8464 0.2917 Baa -0.0025 0.054 0.019 0.018 -0.6453 0.7597 0.0805 18 Ag(107 Bbb -0.0011 0.025 0.009 0.008 -0.4489 -0.4623 0.7647 Bcc 0.0036 -0.079 -0.028 -0.026 0.6181 0.4573 0.6394 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 05:23:45 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-2.08605766D+00-1.22412990D+00 1.00860203D+00 Polarizability= 6.45588834D+02-3.72930434D+01 3.60856632D+02 1.18827239D+02 9.59951779D+01 4.35822744D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094772 0.000011888 -0.000152203 2 6 -0.000090277 0.000228727 0.000128792 3 6 -0.000109462 0.000125659 -0.000101524 4 6 -0.000024357 0.000163157 -0.000082633 5 6 0.000048460 -0.000052337 0.000055732 6 7 0.000012009 0.000206219 0.000012175 7 1 0.000020452 -0.000251328 0.000039102 8 1 0.000065341 -0.000199154 0.000075016 9 1 0.000090482 -0.000277141 -0.000013979 10 1 0.000091639 -0.000184872 0.000007112 11 1 -0.000030071 -0.000068285 0.000041491 12 47 0.000034724 -0.000120100 -0.000071505 13 47 -0.000088396 0.000076168 0.000024408 14 47 -0.000021413 -0.000135599 -0.000105006 15 47 0.000219353 0.000181619 0.000243879 16 47 -0.000069563 0.000272607 0.000250124 17 47 -0.000038127 -0.000616846 -0.000687413 18 47 -0.000016022 0.000639618 0.000336432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687413 RMS 0.000202137 Leave Link 716 at Wed Jul 16 05:23:56 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Wed Jul 16 05:24:07 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.8075232768 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:24:18 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:24:34 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1766.6486999039 hartrees. Leave Link 303 at Wed Jul 16 05:24:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 05:24:56 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84023858870 DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84023858870 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 EMaxC= 1.00D-01 BMatC= 4.61D-04 BMatP= 4.61D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.039 Goal= None Shift= 0.000 GapD= 0.039 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.89D-04 MaxDP=1.80D-02 OVMax= 6.11D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84046100073 Delta-E= -0.000222412027 Rises=F Damp=T DIIS: error= 4.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84046100073 IErMin= 2 ErrMin= 4.86D-04 ErrMax= 4.86D-04 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 4.61D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: -0.518D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.515D+00 0.152D+01 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=4.53D-03 DE=-2.22D-04 OVMax= 2.67D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.84085953671 Delta-E= -0.000398535981 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84085953671 IErMin= 3 ErrMin= 2.76D-04 ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.259D+00 0.759D+00 0.500D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.259D+00 0.757D+00 0.501D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=9.43D-04 DE=-3.99D-04 OVMax= 1.92D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84088413195 Delta-E= -0.000024595245 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84088413195 IErMin= 4 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 7.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-01-0.367D-01 0.111D+00 0.871D+00 Coeff: 0.544D-01-0.367D-01 0.111D+00 0.871D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=7.02D-04 DE=-2.46D-05 OVMax= 1.47D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.84088558481 Delta-E= -0.000001452856 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84088558481 IErMin= 5 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.542D-01-0.836D-01 0.997D-02 0.462D+00 0.558D+00 Coeff: 0.542D-01-0.836D-01 0.997D-02 0.462D+00 0.558D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=1.90D-04 DE=-1.45D-06 OVMax= 5.12D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84088598065 Delta-E= -0.000000395841 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84088598065 IErMin= 6 ErrMin= 8.00D-06 ErrMax= 8.00D-06 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-01-0.356D-01-0.894D-02 0.111D+00 0.285D+00 0.627D+00 Coeff: 0.210D-01-0.356D-01-0.894D-02 0.111D+00 0.285D+00 0.627D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.22D-04 DE=-3.96D-07 OVMax= 3.25D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84088604800 Delta-E= -0.000000067349 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84088604800 IErMin= 7 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.165D-02-0.347D-02-0.476D-01-0.843D-02 0.167D+00 Coeff-Com: 0.893D+00 Coeff: -0.164D-02 0.165D-02-0.347D-02-0.476D-01-0.843D-02 0.167D+00 Coeff: 0.893D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=9.64D-05 DE=-6.73D-08 OVMax= 3.21D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84088606603 Delta-E= -0.000000018036 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84088606603 IErMin= 8 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 8.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-02 0.918D-02-0.386D-03-0.542D-01-0.677D-01-0.307D-01 Coeff-Com: 0.547D+00 0.602D+00 Coeff: -0.588D-02 0.918D-02-0.386D-03-0.542D-01-0.677D-01-0.307D-01 Coeff: 0.547D+00 0.602D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=8.49D-07 MaxDP=5.43D-05 DE=-1.80D-08 OVMax= 1.20D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84088607082 Delta-E= -0.000000004788 Rises=F Damp=F DIIS: error= 7.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84088607082 IErMin= 9 ErrMin= 7.51D-07 ErrMax= 7.51D-07 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 4.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-02 0.472D-02 0.711D-03-0.135D-01-0.304D-01-0.610D-01 Coeff-Com: 0.281D-01 0.274D+00 0.800D+00 Coeff: -0.282D-02 0.472D-02 0.711D-03-0.135D-01-0.304D-01-0.610D-01 Coeff: 0.281D-01 0.274D+00 0.800D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.51D-07 MaxDP=2.92D-05 DE=-4.79D-09 OVMax= 9.12D-05 Cycle 10 Pass 1 IDiag 1: E= -1268.84088607186 Delta-E= -0.000000001035 Rises=F Damp=F DIIS: error= 8.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84088607186 IErMin= 9 ErrMin= 7.51D-07 ErrMax= 8.01D-07 EMaxC= 1.00D-01 BMatC= 2.69D-10 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-03 0.123D-02 0.520D-03 0.132D-02-0.632D-02-0.333D-01 Coeff-Com: -0.722D-01 0.564D-01 0.506D+00 0.547D+00 Coeff: -0.655D-03 0.123D-02 0.520D-03 0.132D-02-0.632D-02-0.333D-01 Coeff: -0.722D-01 0.564D-01 0.506D+00 0.547D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=7.74D-06 DE=-1.04D-09 OVMax= 2.60D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.84088607202 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84088607202 IErMin=11 ErrMin= 3.51D-07 ErrMax= 3.51D-07 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 2.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-03-0.433D-03 0.156D-03 0.407D-02 0.331D-02-0.661D-02 Coeff-Com: -0.494D-01-0.384D-01 0.128D+00 0.344D+00 0.616D+00 Coeff: 0.306D-03-0.433D-03 0.156D-03 0.407D-02 0.331D-02-0.661D-02 Coeff: -0.494D-01-0.384D-01 0.128D+00 0.344D+00 0.616D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=3.43D-06 DE=-1.65D-10 OVMax= 1.21D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.84088607205 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 9.36D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84088607205 IErMin=12 ErrMin= 9.36D-08 ErrMax= 9.36D-08 EMaxC= 1.00D-01 BMatC= 6.77D-12 BMatP= 5.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.398D-03-0.935D-05 0.186D-02 0.237D-02 0.160D-02 Coeff-Com: -0.137D-01-0.298D-01-0.127D-01 0.965D-01 0.329D+00 0.625D+00 Coeff: 0.248D-03-0.398D-03-0.935D-05 0.186D-02 0.237D-02 0.160D-02 Coeff: -0.137D-01-0.298D-01-0.127D-01 0.965D-01 0.329D+00 0.625D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.04D-06 DE=-2.46D-11 OVMax= 4.07D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.84088607207 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84088607207 IErMin=13 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 6.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.636D-04-0.112D-03-0.375D-04 0.218D-03 0.588D-03 0.207D-02 Coeff-Com: 0.206D-02-0.625D-02-0.298D-01-0.254D-01 0.279D-01 0.351D+00 Coeff-Com: 0.678D+00 Coeff: 0.636D-04-0.112D-03-0.375D-04 0.218D-03 0.588D-03 0.207D-02 Coeff: 0.206D-02-0.625D-02-0.298D-01-0.254D-01 0.279D-01 0.351D+00 Coeff: 0.678D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=5.59D-07 DE=-2.18D-11 OVMax= 1.30D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.84088607206 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1268.84088607207 IErMin=14 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-05 0.626D-06-0.106D-04-0.190D-03-0.428D-04 0.690D-03 Coeff-Com: 0.323D-02 0.965D-03-0.134D-01-0.254D-01-0.333D-01 0.728D-01 Coeff-Com: 0.362D+00 0.633D+00 Coeff: -0.268D-05 0.626D-06-0.106D-04-0.190D-03-0.428D-04 0.690D-03 Coeff: 0.323D-02 0.965D-03-0.134D-01-0.254D-01-0.333D-01 0.728D-01 Coeff: 0.362D+00 0.633D+00 Gap= 0.069 Goal= None Shift= 0.000 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=2.32D-07 DE= 8.64D-12 OVMax= 6.04D-07 SCF Done: E(UB+HF-LYP) = -1268.84088607 A.U. after 14 cycles Convg = 0.4401D-08 -V/T = 3.0314 S**2 = 0.7592 KE= 6.246195949301D+02 PE=-6.302589870757D+03 EE= 2.642480689851D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 Leave Link 502 at Wed Jul 16 05:28:51 2008, MaxMem= 1009254400 cpu: 890.8 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.68675639D-01 **** Warning!!: The smallest beta delta epsilon is 0.42347127D-01 Leave Link 801 at Wed Jul 16 05:29:02 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 05:29:21 2008, MaxMem= 1009254400 cpu: 34.4 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 05:29:33 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. Leave Link 1110 at Wed Jul 16 05:42:00 2008, MaxMem= 1009254400 cpu: 2935.9 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365088. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 1 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 8.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.659527D+03 2 -0.434915D+02 0.365151D+03 3 0.122593D+03 0.993504D+02 0.439789D+03 Isotropic polarizability for W= 0.000000 488.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 05:52:04 2008, MaxMem= 1009254400 cpu: 2363.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39746 -10.27320 -10.26456 -10.25195 -10.24419 Alpha occ. eigenvalues -- -10.23902 -3.61526 -3.61375 -3.59873 -3.59869 Alpha occ. eigenvalues -- -3.59222 -3.58017 -3.56030 -2.25655 -2.25446 Alpha occ. eigenvalues -- -2.25293 -2.25236 -2.25230 -2.24950 -2.23932 Alpha occ. eigenvalues -- -2.23846 -2.23727 -2.23677 -2.23545 -2.23479 Alpha occ. eigenvalues -- -2.23246 -2.23034 -2.22867 -2.22065 -2.21820 Alpha occ. eigenvalues -- -2.21645 -2.20095 -2.19772 -2.19713 -0.99278 Alpha occ. eigenvalues -- -0.84361 -0.80465 -0.67213 -0.66706 -0.56851 Alpha occ. eigenvalues -- -0.52198 -0.50580 -0.47103 -0.45492 -0.43998 Alpha occ. eigenvalues -- -0.40401 -0.38505 -0.37847 -0.36617 -0.35929 Alpha occ. eigenvalues -- -0.35846 -0.35398 -0.34979 -0.34401 -0.34299 Alpha occ. eigenvalues -- -0.34232 -0.33790 -0.33631 -0.33374 -0.33133 Alpha occ. eigenvalues -- -0.32696 -0.32513 -0.32350 -0.32199 -0.32127 Alpha occ. eigenvalues -- -0.31955 -0.31889 -0.31708 -0.31503 -0.31312 Alpha occ. eigenvalues -- -0.31049 -0.30803 -0.30715 -0.30522 -0.30257 Alpha occ. eigenvalues -- -0.30206 -0.30087 -0.29765 -0.28525 -0.28458 Alpha occ. eigenvalues -- -0.28408 -0.27901 -0.27717 -0.27340 -0.25234 Alpha occ. eigenvalues -- -0.22152 -0.16789 -0.15699 Alpha virt. eigenvalues -- -0.08831 -0.07512 -0.06728 -0.05756 -0.05282 Alpha virt. eigenvalues -- -0.04377 -0.02764 -0.01121 -0.00728 -0.00311 Alpha virt. eigenvalues -- 0.00251 0.01126 0.01820 0.02231 0.02882 Alpha virt. eigenvalues -- 0.03299 0.03935 0.04648 0.04876 0.05346 Alpha virt. eigenvalues -- 0.05657 0.05943 0.06334 0.06742 0.07825 Alpha virt. eigenvalues -- 0.08245 0.08808 0.08997 0.09555 0.09943 Alpha virt. eigenvalues -- 0.10319 0.10715 0.11517 0.12192 0.12565 Alpha virt. eigenvalues -- 0.12796 0.13103 0.13496 0.14133 0.14902 Alpha virt. eigenvalues -- 0.15462 0.16240 0.16958 0.17440 0.19139 Alpha virt. eigenvalues -- 0.19524 0.20728 0.21450 0.22873 0.23386 Alpha virt. eigenvalues -- 0.23732 0.24212 0.25531 0.28363 0.29302 Alpha virt. eigenvalues -- 0.30337 0.31069 0.32728 0.33948 0.35376 Alpha virt. eigenvalues -- 0.35670 0.36981 0.37897 0.38758 0.40583 Alpha virt. eigenvalues -- 0.41406 0.42997 0.43978 0.44869 0.47787 Alpha virt. eigenvalues -- 0.49842 0.52065 0.52386 0.53339 0.54205 Alpha virt. eigenvalues -- 0.55129 0.56174 0.57107 0.58536 0.59281 Alpha virt. eigenvalues -- 0.59817 0.61283 0.62138 0.62721 0.62925 Alpha virt. eigenvalues -- 0.63578 0.64549 0.65260 0.66674 0.68523 Alpha virt. eigenvalues -- 0.69245 0.69797 0.70897 0.71468 0.71844 Alpha virt. eigenvalues -- 0.74570 0.75418 0.77007 0.78516 0.79983 Alpha virt. eigenvalues -- 0.80881 0.82560 0.84119 0.84390 0.86370 Alpha virt. eigenvalues -- 0.86618 0.89328 0.90915 0.94438 0.95993 Alpha virt. eigenvalues -- 1.02442 1.03523 1.05354 1.08307 1.09055 Alpha virt. eigenvalues -- 1.10559 1.11393 1.15076 1.18726 1.23381 Alpha virt. eigenvalues -- 1.27867 1.39524 1.44684 1.53277 1.68651 Alpha virt. eigenvalues -- 1.79261 1.81218 1.98344 2.22287 2.95295 Beta occ. eigenvalues -- -14.39754 -10.27315 -10.26448 -10.25192 -10.24419 Beta occ. eigenvalues -- -10.23903 -3.61489 -3.61335 -3.59860 -3.59795 Beta occ. eigenvalues -- -3.59180 -3.58002 -3.56026 -2.25607 -2.25387 Beta occ. eigenvalues -- -2.25232 -2.25220 -2.25195 -2.24943 -2.23918 Beta occ. eigenvalues -- -2.23814 -2.23672 -2.23661 -2.23498 -2.23485 Beta occ. eigenvalues -- -2.23223 -2.23007 -2.22843 -2.22040 -2.21799 Beta occ. eigenvalues -- -2.21642 -2.20090 -2.19770 -2.19711 -0.99281 Beta occ. eigenvalues -- -0.84361 -0.80458 -0.67209 -0.66701 -0.56846 Beta occ. eigenvalues -- -0.52196 -0.50576 -0.47096 -0.45494 -0.43995 Beta occ. eigenvalues -- -0.40398 -0.38483 -0.37639 -0.36444 -0.35878 Beta occ. eigenvalues -- -0.35673 -0.35279 -0.34861 -0.34313 -0.34223 Beta occ. eigenvalues -- -0.34125 -0.33730 -0.33578 -0.33312 -0.33064 Beta occ. eigenvalues -- -0.32608 -0.32414 -0.32167 -0.32078 -0.32013 Beta occ. eigenvalues -- -0.31819 -0.31719 -0.31553 -0.31445 -0.31170 Beta occ. eigenvalues -- -0.30966 -0.30761 -0.30612 -0.30433 -0.30235 Beta occ. eigenvalues -- -0.30187 -0.30066 -0.29682 -0.28478 -0.28444 Beta occ. eigenvalues -- -0.28355 -0.27889 -0.27688 -0.27301 -0.24614 Beta occ. eigenvalues -- -0.21460 -0.16255 Beta virt. eigenvalues -- -0.12020 -0.08484 -0.07478 -0.06295 -0.05278 Beta virt. eigenvalues -- -0.05072 -0.04114 -0.02442 -0.00638 -0.00338 Beta virt. eigenvalues -- -0.00010 0.00442 0.01220 0.02134 0.02316 Beta virt. eigenvalues -- 0.02978 0.03470 0.03996 0.04727 0.04958 Beta virt. eigenvalues -- 0.05410 0.05857 0.06049 0.06361 0.06807 Beta virt. eigenvalues -- 0.07951 0.08413 0.08871 0.09086 0.09704 Beta virt. eigenvalues -- 0.09992 0.10388 0.10849 0.11668 0.12335 Beta virt. eigenvalues -- 0.12663 0.12905 0.13307 0.13639 0.14300 Beta virt. eigenvalues -- 0.15062 0.15638 0.16276 0.17032 0.17851 Beta virt. eigenvalues -- 0.19204 0.19621 0.20841 0.21706 0.23060 Beta virt. eigenvalues -- 0.23501 0.23855 0.24301 0.25605 0.28450 Beta virt. eigenvalues -- 0.29419 0.30362 0.31255 0.32817 0.33984 Beta virt. eigenvalues -- 0.35397 0.35701 0.36991 0.37918 0.38796 Beta virt. eigenvalues -- 0.40583 0.41421 0.43041 0.43987 0.44970 Beta virt. eigenvalues -- 0.47821 0.50172 0.52350 0.52664 0.53573 Beta virt. eigenvalues -- 0.54296 0.55403 0.56517 0.57336 0.58745 Beta virt. eigenvalues -- 0.59492 0.60048 0.61411 0.62211 0.62871 Beta virt. eigenvalues -- 0.63243 0.63774 0.64749 0.65441 0.66879 Beta virt. eigenvalues -- 0.68609 0.69498 0.69948 0.71063 0.71677 Beta virt. eigenvalues -- 0.72035 0.74999 0.75644 0.77195 0.78666 Beta virt. eigenvalues -- 0.80112 0.81111 0.82683 0.84288 0.84526 Beta virt. eigenvalues -- 0.86689 0.86813 0.89467 0.91066 0.94600 Beta virt. eigenvalues -- 0.96197 1.02650 1.03563 1.05587 1.08328 Beta virt. eigenvalues -- 1.09068 1.10678 1.11425 1.15074 1.18719 Beta virt. eigenvalues -- 1.23461 1.27876 1.39526 1.44817 1.53440 Beta virt. eigenvalues -- 1.68674 1.79404 1.81293 1.98438 2.22377 Beta virt. eigenvalues -- 2.95334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244291 0.462450 -0.070842 -0.021582 -0.183503 0.432563 2 C 0.462450 5.070520 0.519459 -0.051681 -0.021694 -0.048868 3 C -0.070842 0.519459 5.015194 0.514831 -0.067465 -0.033499 4 C -0.021582 -0.051681 0.514831 5.052064 0.454588 -0.044332 5 C -0.183503 -0.021694 -0.067465 0.454588 5.288182 0.410164 6 N 0.432563 -0.048868 -0.033499 -0.044332 0.410164 6.452613 7 H 0.003961 -0.026645 0.326270 -0.023603 0.004378 -0.000159 8 H 0.329077 -0.041732 0.004775 -0.000788 0.005063 -0.024493 9 H -0.018527 0.316724 -0.017569 0.003559 0.000682 0.003499 10 H 0.000694 0.003885 -0.023070 0.319951 -0.018838 0.003519 11 H 0.004039 -0.000676 0.005223 -0.033888 0.319013 -0.024403 12 Ag -0.006361 -0.001425 -0.003945 0.001707 -0.015241 0.092526 13 Ag -0.001884 0.001323 -0.000228 0.000447 -0.002693 0.004120 14 Ag 0.000342 -0.000107 -0.000113 -0.000256 0.000563 -0.005553 15 Ag -0.003225 0.000551 0.000390 0.000714 0.005552 0.005370 16 Ag 0.000043 0.000042 -0.000040 -0.000004 -0.000345 0.000439 17 Ag 0.000275 -0.000353 -0.000257 -0.000470 -0.013378 -0.002354 18 Ag -0.000538 0.000263 0.000409 0.004015 -0.018833 0.000476 7 8 9 10 11 12 1 C 0.003961 0.329077 -0.018527 0.000694 0.004039 -0.006361 2 C -0.026645 -0.041732 0.316724 0.003885 -0.000676 -0.001425 3 C 0.326270 0.004775 -0.017569 -0.023070 0.005223 -0.003945 4 C -0.023603 -0.000788 0.003559 0.319951 -0.033888 0.001707 5 C 0.004378 0.005063 0.000682 -0.018838 0.319013 -0.015241 6 N -0.000159 -0.024493 0.003499 0.003519 -0.024403 0.092526 7 H 0.470843 -0.000068 -0.001568 -0.001674 -0.000055 0.000767 8 H -0.000068 0.474563 0.001121 0.000002 -0.000092 0.011661 9 H -0.001568 0.001121 0.472358 -0.000086 0.000002 0.001752 10 H -0.001674 0.000002 -0.000086 0.457147 0.000589 -0.000313 11 H -0.000055 -0.000092 0.000002 0.000589 0.424942 0.002634 12 Ag 0.000767 0.011661 0.001752 -0.000313 0.002634 18.459642 13 Ag 0.000016 -0.003591 -0.000289 0.000020 0.000167 0.063894 14 Ag 0.000010 -0.000847 0.000015 0.000015 0.000352 0.084400 15 Ag -0.000092 0.000099 0.000133 -0.000010 -0.003126 0.050992 16 Ag 0.000006 -0.000035 -0.000001 0.000132 -0.000080 0.014292 17 Ag -0.000071 0.000173 0.000000 0.003005 0.012896 0.016240 18 Ag 0.000074 0.000050 -0.000053 0.003237 0.015065 0.002714 13 14 15 16 17 18 1 C -0.001884 0.000342 -0.003225 0.000043 0.000275 -0.000538 2 C 0.001323 -0.000107 0.000551 0.000042 -0.000353 0.000263 3 C -0.000228 -0.000113 0.000390 -0.000040 -0.000257 0.000409 4 C 0.000447 -0.000256 0.000714 -0.000004 -0.000470 0.004015 5 C -0.002693 0.000563 0.005552 -0.000345 -0.013378 -0.018833 6 N 0.004120 -0.005553 0.005370 0.000439 -0.002354 0.000476 7 H 0.000016 0.000010 -0.000092 0.000006 -0.000071 0.000074 8 H -0.003591 -0.000847 0.000099 -0.000035 0.000173 0.000050 9 H -0.000289 0.000015 0.000133 -0.000001 0.000000 -0.000053 10 H 0.000020 0.000015 -0.000010 0.000132 0.003005 0.003237 11 H 0.000167 0.000352 -0.003126 -0.000080 0.012896 0.015065 12 Ag 0.063894 0.084400 0.050992 0.014292 0.016240 0.002714 13 Ag 18.958036 0.070005 0.032745 0.001911 -0.004118 0.000129 14 Ag 0.070005 18.635807 0.112224 -0.003154 0.011923 -0.000354 15 Ag 0.032745 0.112224 18.715176 0.116564 0.025103 0.012212 16 Ag 0.001911 -0.003154 0.116564 18.865484 0.091946 -0.002292 17 Ag -0.004118 0.011923 0.025103 0.091946 18.685631 0.230420 18 Ag 0.000129 -0.000354 0.012212 -0.002292 0.230420 18.933085 Mulliken atomic charges: 1 1 C -0.171272 2 C -0.182036 3 C -0.169523 4 C -0.175270 5 C -0.146196 6 N -0.221627 7 H 0.247608 8 H 0.245061 9 H 0.238248 10 H 0.251796 11 H 0.277398 12 Ag 0.224064 13 Ag -0.120009 14 Ag 0.094726 15 Ag -0.071372 16 Ag -0.084906 17 Ag -0.056611 18 Ag -0.180080 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073789 2 C 0.056213 3 C 0.078085 4 C 0.076526 5 C 0.131202 6 N -0.221627 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.224064 13 Ag -0.120009 14 Ag 0.094726 15 Ag -0.071372 16 Ag -0.084906 17 Ag -0.056611 18 Ag -0.180080 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006522 -0.001140 0.000012 -0.000008 0.000020 -0.000831 2 C -0.001140 0.000270 -0.000375 0.000032 0.000010 0.000106 3 C 0.000012 -0.000375 0.002258 0.000083 -0.000080 0.000049 4 C -0.000008 0.000032 0.000083 -0.001254 -0.000314 0.000130 5 C 0.000020 0.000010 -0.000080 -0.000314 0.008753 -0.000854 6 N -0.000831 0.000106 0.000049 0.000130 -0.000854 -0.004413 7 H -0.000005 -0.000007 -0.000010 -0.000019 0.000008 0.000000 8 H -0.000680 0.000086 -0.000020 0.000000 0.000026 0.000201 9 H -0.000033 0.000061 -0.000003 -0.000001 -0.000002 -0.000004 10 H -0.000003 -0.000006 0.000003 0.000070 -0.000102 0.000002 11 H -0.000001 -0.000011 0.000000 0.000056 -0.001033 0.000132 12 Ag -0.000014 -0.000013 0.000043 0.000145 -0.004022 0.003594 13 Ag -0.002859 0.000234 -0.000030 -0.000043 0.000648 -0.000056 14 Ag 0.000411 -0.000044 0.000011 0.000020 -0.000342 0.000350 15 Ag -0.000251 0.000086 -0.000042 -0.000009 0.000428 -0.000437 16 Ag 0.000019 -0.000003 -0.000003 -0.000012 0.000198 -0.000012 17 Ag 0.000102 -0.000023 -0.000005 0.000073 -0.000951 0.000139 18 Ag 0.000006 -0.000022 -0.000002 0.000093 -0.001441 0.000085 7 8 9 10 11 12 1 C -0.000005 -0.000680 -0.000033 -0.000003 -0.000001 -0.000014 2 C -0.000007 0.000086 0.000061 -0.000006 -0.000011 -0.000013 3 C -0.000010 -0.000020 -0.000003 0.000003 0.000000 0.000043 4 C -0.000019 0.000000 -0.000001 0.000070 0.000056 0.000145 5 C 0.000008 0.000026 -0.000002 -0.000102 -0.001033 -0.004022 6 N 0.000000 0.000201 -0.000004 0.000002 0.000132 0.003594 7 H -0.000086 0.000000 0.000000 0.000002 0.000000 -0.000002 8 H 0.000000 -0.000170 -0.000003 0.000000 -0.000001 -0.000285 9 H 0.000000 -0.000003 0.000007 0.000000 0.000000 -0.000020 10 H 0.000002 0.000000 0.000000 0.000018 0.000012 0.000025 11 H 0.000000 -0.000001 0.000000 0.000012 -0.000131 0.000578 12 Ag -0.000002 -0.000285 -0.000020 0.000025 0.000578 0.027142 13 Ag 0.000000 0.001081 0.000019 0.000002 -0.000044 -0.024027 14 Ag 0.000000 -0.000139 -0.000002 0.000000 0.000031 0.008130 15 Ag -0.000001 0.000079 0.000004 -0.000018 -0.000032 0.020420 16 Ag 0.000000 -0.000002 0.000000 0.000000 -0.000062 -0.005931 17 Ag -0.000001 -0.000023 -0.000001 -0.000020 0.000293 0.003635 18 Ag 0.000003 -0.000003 0.000000 0.000073 0.000591 0.002988 13 14 15 16 17 18 1 C -0.002859 0.000411 -0.000251 0.000019 0.000102 0.000006 2 C 0.000234 -0.000044 0.000086 -0.000003 -0.000023 -0.000022 3 C -0.000030 0.000011 -0.000042 -0.000003 -0.000005 -0.000002 4 C -0.000043 0.000020 -0.000009 -0.000012 0.000073 0.000093 5 C 0.000648 -0.000342 0.000428 0.000198 -0.000951 -0.001441 6 N -0.000056 0.000350 -0.000437 -0.000012 0.000139 0.000085 7 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000003 8 H 0.001081 -0.000139 0.000079 -0.000002 -0.000023 -0.000003 9 H 0.000019 -0.000002 0.000004 0.000000 -0.000001 0.000000 10 H 0.000002 0.000000 -0.000018 0.000000 -0.000020 0.000073 11 H -0.000044 0.000031 -0.000032 -0.000062 0.000293 0.000591 12 Ag -0.024027 0.008130 0.020420 -0.005931 0.003635 0.002988 13 Ag 0.584597 -0.054025 -0.003889 0.000873 -0.002381 -0.000265 14 Ag -0.054025 0.073902 0.048938 -0.006439 0.003367 0.000451 15 Ag -0.003889 0.048938 0.027643 -0.021263 -0.005231 -0.000470 16 Ag 0.000873 -0.006439 -0.021263 0.323864 0.006687 -0.004239 17 Ag -0.002381 0.003367 -0.005231 0.006687 0.002499 0.000003 18 Ag -0.000265 0.000451 -0.000470 -0.004239 0.000003 0.026469 Mulliken atomic spin densities: 1 1 C 0.001267 2 C -0.000762 3 C 0.001887 4 C -0.000959 5 C 0.000950 6 N -0.001817 7 H -0.000118 8 H 0.000145 9 H 0.000019 10 H 0.000058 11 H 0.000379 12 Ag 0.032385 13 Ag 0.499836 14 Ag 0.074619 15 Ag 0.065954 16 Ag 0.293673 17 Ag 0.008166 18 Ag 0.024318 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.091938 2 C -0.080773 3 C 0.099186 4 C -0.137088 5 C 0.063947 6 N -0.311751 7 H 0.051293 8 H 0.067767 9 H 0.050993 10 H 0.081980 11 H 0.059507 12 Ag 0.323434 13 Ag -0.150704 14 Ag 0.129873 15 Ag -0.097632 16 Ag -0.155421 17 Ag 0.055307 18 Ag -0.141859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.159705 2 C -0.029779 3 C 0.150480 4 C -0.055108 5 C 0.123454 6 N -0.311751 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.323434 13 Ag -0.150704 14 Ag 0.129873 15 Ag -0.097632 16 Ag -0.155421 17 Ag 0.055307 18 Ag -0.141859 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 21981.8000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6881 Y= 0.3673 Z= 3.4999 Tot= 6.6887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -219.2696 YY= -179.1698 ZZ= -167.3670 XY= -2.2237 XZ= 15.2377 YZ= 2.1811 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6675 YY= 9.4324 ZZ= 21.2351 XY= -2.2237 XZ= 15.2377 YZ= 2.1811 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2436.0431 YYY= -123.6352 ZZZ= 1361.6428 XYY= -716.7327 XXY= -81.4235 XXZ= 565.3532 XZZ= -706.7493 YZZ= -31.8283 YYZ= 483.9523 XYZ= 16.6751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26177.5457 YYYY= -1807.0401 ZZZZ=-12058.2312 XXXY= -774.0964 XXXZ= 5982.9753 YYYX= -340.1879 YYYZ= -346.0799 ZZZX= 5323.1459 ZZZY= -345.2062 XXYY= -4326.8056 XXZZ= -6281.1334 YYZZ= -2472.6420 XXYZ= 10.2302 YYXZ= 1871.0680 ZZXY= -105.6167 N-N= 1.766648699904D+03 E-N=-6.302589858356D+03 KE= 6.246195949301D+02 Exact polarizability: 659.527 -43.492 365.151 122.593 99.350 439.789 Approx polarizability:1228.867-121.010 713.584 250.749 213.225 786.513 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00166 1.87130 0.66773 0.62420 2 C(13) 0.00013 0.14967 0.05340 0.04992 3 C(13) 0.00028 0.30933 0.11038 0.10318 4 C(13) -0.00023 -0.25523 -0.09107 -0.08514 5 C(13) 0.00291 3.26755 1.16594 1.08994 6 N(14) -0.00358 -1.15678 -0.41277 -0.38586 7 H(1) -0.00003 -0.13101 -0.04675 -0.04370 8 H(1) 0.00005 0.22953 0.08190 0.07656 9 H(1) 0.00000 0.00366 0.00131 0.00122 10 H(1) 0.00000 0.02209 0.00788 0.00737 11 H(1) -0.00006 -0.26889 -0.09595 -0.08969 12 Ag(107 0.00000 0.00007 0.00003 0.00002 13 Ag(107 0.00005 -0.00916 -0.00327 -0.00306 14 Ag(107 0.00000 -0.00045 -0.00016 -0.00015 15 Ag(107 0.00000 -0.00055 -0.00020 -0.00018 16 Ag(107 0.00003 -0.00531 -0.00189 -0.00177 17 Ag(107 0.00000 0.00002 0.00001 0.00001 18 Ag(107 0.00000 -0.00024 -0.00008 -0.00008 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000660 -0.000564 0.001224 2 Atom -0.000062 -0.001135 0.001197 3 Atom -0.001129 0.001489 -0.000360 4 Atom 0.000002 -0.001287 0.001285 5 Atom 0.000928 -0.000876 -0.000052 6 Atom 0.002643 -0.001250 -0.001394 7 Atom -0.000271 -0.000268 0.000539 8 Atom -0.000673 -0.001280 0.001953 9 Atom -0.000207 -0.000419 0.000626 10 Atom -0.000193 -0.000356 0.000549 11 Atom 0.000104 -0.001020 0.000916 12 Atom 0.009158 -0.009372 0.000214 13 Atom -0.013745 0.000746 0.012999 14 Atom 0.004820 -0.011383 0.006563 15 Atom 0.003142 -0.007898 0.004755 16 Atom -0.007624 0.005870 0.001754 17 Atom -0.001074 0.005222 -0.004148 18 Atom -0.000202 -0.000796 0.000999 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001370 0.001429 -0.001144 2 Atom 0.000204 -0.000316 0.000428 3 Atom -0.000403 -0.000023 -0.000224 4 Atom 0.000350 0.000002 0.000464 5 Atom -0.002116 -0.001734 0.001195 6 Atom 0.000537 0.000587 -0.000244 7 Atom -0.000044 -0.000093 0.000082 8 Atom 0.000194 0.000111 -0.000400 9 Atom -0.000021 -0.000208 -0.000040 10 Atom 0.000004 -0.000033 0.000199 11 Atom 0.000631 -0.000275 0.000512 12 Atom -0.007848 -0.007862 0.004320 13 Atom 0.005637 -0.000992 0.001153 14 Atom -0.002322 0.017918 -0.002623 15 Atom -0.003179 0.003675 0.000218 16 Atom 0.002340 -0.002713 0.004916 17 Atom -0.005590 -0.001141 0.003499 18 Atom 0.002373 0.002237 0.001871 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -0.270 -0.096 -0.090 0.7644 0.6348 -0.1132 1 C(13) Bbb -0.0008 -0.110 -0.039 -0.037 -0.4260 0.6289 0.6504 Bcc 0.0028 0.380 0.135 0.127 0.4841 -0.4489 0.7511 Baa -0.0013 -0.170 -0.061 -0.057 -0.2131 0.9576 -0.1938 2 C(13) Bbb -0.0001 -0.008 -0.003 -0.003 0.9568 0.2446 0.1568 Bcc 0.0013 0.178 0.064 0.059 -0.1976 0.1520 0.9684 Baa -0.0012 -0.160 -0.057 -0.053 0.9857 0.1539 0.0686 3 C(13) Bbb -0.0004 -0.051 -0.018 -0.017 -0.0847 0.1006 0.9913 Bcc 0.0016 0.211 0.075 0.070 -0.1457 0.9830 -0.1122 Baa -0.0014 -0.195 -0.069 -0.065 -0.2308 0.9593 -0.1625 4 C(13) Bbb 0.0001 0.011 0.004 0.004 0.9719 0.2193 -0.0857 Bcc 0.0014 0.184 0.066 0.061 0.0466 0.1777 0.9830 Baa -0.0023 -0.305 -0.109 -0.102 0.5386 0.8420 -0.0325 5 C(13) Bbb -0.0013 -0.172 -0.061 -0.057 0.4400 -0.2482 0.8630 Bcc 0.0036 0.477 0.170 0.159 0.7186 -0.4791 -0.5041 Baa -0.0017 -0.066 -0.024 -0.022 -0.1789 0.6063 0.7749 6 N(14) Bbb -0.0011 -0.041 -0.015 -0.014 -0.0157 0.7857 -0.6184 Bcc 0.0028 0.108 0.038 0.036 0.9837 0.1228 0.1310 Baa -0.0003 -0.167 -0.060 -0.056 0.7312 0.6820 0.0140 7 H(1) Bbb -0.0002 -0.131 -0.047 -0.044 -0.6722 0.7239 -0.1557 Bcc 0.0006 0.298 0.106 0.100 -0.1163 0.1044 0.9877 Baa -0.0014 -0.741 -0.264 -0.247 -0.2773 0.9528 0.1234 8 H(1) Bbb -0.0006 -0.329 -0.117 -0.110 0.9602 0.2792 0.0019 Bcc 0.0020 1.070 0.382 0.357 0.0326 -0.1190 0.9924 Baa -0.0004 -0.227 -0.081 -0.076 0.1615 0.9844 0.0695 9 H(1) Bbb -0.0003 -0.134 -0.048 -0.045 0.9600 -0.1731 0.2201 Bcc 0.0007 0.361 0.129 0.120 -0.2287 -0.0312 0.9730 Baa -0.0004 -0.213 -0.076 -0.071 -0.0544 0.9767 -0.2074 10 H(1) Bbb -0.0002 -0.104 -0.037 -0.035 0.9977 0.0614 0.0274 Bcc 0.0006 0.316 0.113 0.105 -0.0395 0.2055 0.9779 Baa -0.0014 -0.771 -0.275 -0.257 -0.4022 0.8840 -0.2385 11 H(1) Bbb 0.0004 0.205 0.073 0.068 0.9030 0.4260 0.0561 Bcc 0.0011 0.566 0.202 0.189 -0.1511 0.1928 0.9695 Baa -0.0124 0.270 0.096 0.090 0.2922 0.9459 -0.1414 12 Ag(107 Bbb -0.0044 0.094 0.034 0.032 0.4931 -0.0223 0.8697 Bcc 0.0168 -0.364 -0.130 -0.122 0.8195 -0.3238 -0.4729 Baa -0.0157 0.341 0.122 0.114 0.9442 -0.3261 0.0457 13 Ag(107 Bbb 0.0026 -0.057 -0.020 -0.019 0.3287 0.9416 -0.0732 Bcc 0.0131 -0.285 -0.102 -0.095 -0.0191 0.0841 0.9963 Baa -0.0123 0.266 0.095 0.089 0.6901 -0.2255 -0.6877 14 Ag(107 Bbb -0.0117 0.254 0.091 0.085 0.2303 0.9693 -0.0867 Bcc 0.0240 -0.520 -0.186 -0.174 0.6861 -0.0985 0.7208 Baa -0.0089 0.192 0.069 0.064 0.2811 0.9553 -0.0912 15 Ag(107 Bbb 0.0009 -0.020 -0.007 -0.007 0.7029 -0.2696 -0.6582 Bcc 0.0079 -0.172 -0.061 -0.057 0.6534 -0.1209 0.7473 Baa -0.0093 0.201 0.072 0.067 0.9087 -0.2493 0.3349 16 Ag(107 Bbb 0.0001 -0.002 -0.001 -0.001 -0.4165 -0.4864 0.7681 Bcc 0.0092 -0.199 -0.071 -0.066 0.0285 0.8374 0.5458 Baa -0.0056 0.121 0.043 0.040 -0.3474 -0.4474 0.8241 17 Ag(107 Bbb -0.0039 0.084 0.030 0.028 0.8084 0.3024 0.5050 Bcc 0.0094 -0.205 -0.073 -0.068 -0.4751 0.8417 0.2566 Baa -0.0029 0.063 0.022 0.021 -0.6778 0.7344 0.0364 18 Ag(107 Bbb -0.0015 0.033 0.012 0.011 -0.4603 -0.4624 0.7579 Bcc 0.0044 -0.095 -0.034 -0.032 0.5734 0.4969 0.6514 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 05:52:15 2008, MaxMem= 1009254400 cpu: 3.2 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-2.23786267D+00 1.44500585D-01 1.37694787D+00 Polarizability= 6.59526861D+02-4.34915098D+01 3.65151212D+02 1.22593336D+02 9.93503654D+01 4.39788770D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090673 -0.000025253 0.000141921 2 6 0.000087450 -0.000232572 -0.000130587 3 6 0.000096850 -0.000109155 0.000096912 4 6 0.000017549 -0.000142567 0.000073865 5 6 -0.000058533 0.000061108 -0.000048921 6 7 0.000002812 -0.000209364 -0.000014395 7 1 -0.000034184 0.000272683 -0.000044416 8 1 -0.000063451 0.000176997 -0.000081515 9 1 -0.000097364 0.000272648 0.000007708 10 1 -0.000108655 0.000215114 -0.000004089 11 1 0.000010389 0.000073735 -0.000048118 12 47 -0.000026911 0.000099447 0.000099454 13 47 0.000089475 -0.000088248 -0.000039006 14 47 0.000044734 0.000074525 0.000074414 15 47 -0.000227651 -0.000171358 -0.000205991 16 47 0.000142987 -0.000398288 -0.000208264 17 47 0.000016218 0.000552322 0.000629569 18 47 0.000017611 -0.000421773 -0.000298541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629569 RMS 0.000185267 Leave Link 716 at Wed Jul 16 05:52:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Wed Jul 16 05:52:37 2008, MaxMem= 1009254400 cpu: 1.0 (Enter /share/apps//g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.8075232768 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 05:52:48 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 05:53:04 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1765.2233889061 hartrees. Leave Link 303 at Wed Jul 16 05:53:15 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 05:53:26 2008, MaxMem= 1009254400 cpu: 1.6 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.83901153933 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.83901153933 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 5.42D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 Gap= 0.053 Goal= None Shift= 0.000 GapD= 0.053 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.99D-04 MaxDP=1.46D-02 OVMax= 6.48D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.83937062833 Delta-E= -0.000359089001 Rises=F Damp=T DIIS: error= 2.60D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.83937062833 IErMin= 2 ErrMin= 2.60D-04 ErrMax= 2.60D-04 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 5.42D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.174D+00 0.826D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.173D+00 0.827D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=4.55D-03 DE=-3.59D-04 OVMax= 2.44D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.83976359770 Delta-E= -0.000392969373 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.83976359770 IErMin= 3 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.556D-01 0.391D+00 0.553D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.555D-01 0.391D+00 0.554D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=4.12D-05 MaxDP=1.47D-03 DE=-3.93D-04 OVMax= 2.33D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.83978582142 Delta-E= -0.000022223719 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.83978582142 IErMin= 4 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 8.34D-06 BMatP= 7.48D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.289D-01 0.580D-01 0.236D+00 0.677D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.288D-01 0.579D-01 0.236D+00 0.677D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=5.98D-04 DE=-2.22D-05 OVMax= 1.31D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.83978742489 Delta-E= -0.000001603471 Rises=F Damp=F DIIS: error= 1.03D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.83978742489 IErMin= 5 ErrMin= 1.03D-04 ErrMax= 1.03D-04 EMaxC= 1.00D-01 BMatC= 4.67D-06 BMatP= 8.34D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.143D-01-0.118D-01 0.847D-01 0.467D+00 0.446D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.309D+00 0.691D+00 Coeff: 0.143D-01-0.117D-01 0.846D-01 0.467D+00 0.446D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=3.35D-04 DE=-1.60D-06 OVMax= 4.54D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.83978879256 Delta-E= -0.000001367670 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.83978879256 IErMin= 6 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 4.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-02-0.191D-01 0.594D-02 0.157D+00 0.229D+00 0.621D+00 Coeff: 0.624D-02-0.191D-01 0.594D-02 0.157D+00 0.229D+00 0.621D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=1.28D-04 DE=-1.37D-06 OVMax= 4.52D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.83978889804 Delta-E= -0.000000105475 Rises=F Damp=F DIIS: error= 8.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.83978889804 IErMin= 7 ErrMin= 8.16D-06 ErrMax= 8.16D-06 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.926D-02-0.863D-02 0.132D-01 0.542D-01 0.327D+00 Coeff-Com: 0.622D+00 Coeff: 0.214D-02-0.926D-02-0.863D-02 0.132D-01 0.542D-01 0.327D+00 Coeff: 0.622D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=7.09D-05 DE=-1.05D-07 OVMax= 2.90D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.83978892564 Delta-E= -0.000000027600 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.83978892564 IErMin= 8 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 8.46D-09 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-04-0.117D-02-0.470D-02-0.278D-01-0.231D-01 0.105D-01 Coeff-Com: 0.339D+00 0.707D+00 Coeff: 0.382D-04-0.117D-02-0.470D-02-0.278D-01-0.231D-01 0.105D-01 Coeff: 0.339D+00 0.707D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=6.20D-05 DE=-2.76D-08 OVMax= 1.92D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.83978893433 Delta-E= -0.000000008690 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.83978893433 IErMin= 9 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.39D-09 BMatP= 8.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-03 0.170D-02-0.112D-03-0.183D-01-0.248D-01-0.763D-01 Coeff-Com: 0.329D-01 0.337D+00 0.748D+00 Coeff: -0.477D-03 0.170D-02-0.112D-03-0.183D-01-0.248D-01-0.763D-01 Coeff: 0.329D-01 0.337D+00 0.748D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=2.83D-05 DE=-8.69D-09 OVMax= 1.17D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.83978893623 Delta-E= -0.000000001902 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.83978893623 IErMin=10 ErrMin= 5.83D-07 ErrMax= 5.83D-07 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 1.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.889D-03 0.635D-03-0.299D-02-0.611D-02-0.310D-01 Coeff-Com: -0.418D-01 0.215D-01 0.360D+00 0.700D+00 Coeff: -0.197D-03 0.889D-03 0.635D-03-0.299D-02-0.611D-02-0.310D-01 Coeff: -0.418D-01 0.215D-01 0.360D+00 0.700D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=1.12D-05 DE=-1.90D-09 OVMax= 4.54D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.83978893653 Delta-E= -0.000000000294 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.83978893653 IErMin=11 ErrMin= 2.64D-07 ErrMax= 2.64D-07 EMaxC= 1.00D-01 BMatC= 6.47D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-05 0.908D-04 0.335D-03 0.205D-02 0.145D-02 0.541D-03 Coeff-Com: -0.244D-01-0.549D-01-0.880D-02 0.344D+00 0.740D+00 Coeff: -0.467D-05 0.908D-04 0.335D-03 0.205D-02 0.145D-02 0.541D-03 Coeff: -0.244D-01-0.549D-01-0.880D-02 0.344D+00 0.740D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=6.17D-06 DE=-2.94D-10 OVMax= 1.47D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.83978893659 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.83978893659 IErMin=12 ErrMin= 1.98D-07 ErrMax= 1.98D-07 EMaxC= 1.00D-01 BMatC= 1.54D-11 BMatP= 6.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-04-0.772D-04 0.915D-04 0.162D-02 0.175D-02 0.519D-02 Coeff-Com: -0.831D-02-0.358D-01-0.601D-01 0.975D-01 0.396D+00 0.603D+00 Coeff: 0.254D-04-0.772D-04 0.915D-04 0.162D-02 0.175D-02 0.519D-02 Coeff: -0.831D-02-0.358D-01-0.601D-01 0.975D-01 0.396D+00 0.603D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.54D-06 DE=-6.87D-11 OVMax= 4.43D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.83978893661 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.27D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.83978893661 IErMin=13 ErrMin= 1.27D-07 ErrMax= 1.27D-07 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 1.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-04-0.772D-04-0.753D-04 0.118D-03 0.471D-03 0.245D-02 Coeff-Com: 0.423D-02 0.188D-02-0.239D-01-0.757D-01-0.802D-01 0.274D+00 Coeff-Com: 0.896D+00 Coeff: 0.165D-04-0.772D-04-0.753D-04 0.118D-03 0.471D-03 0.245D-02 Coeff: 0.423D-02 0.188D-02-0.239D-01-0.757D-01-0.802D-01 0.274D+00 Coeff: 0.896D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=8.61D-07 DE=-1.73D-11 OVMax= 2.42D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.83978893662 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.79D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.83978893662 IErMin=14 ErrMin= 6.79D-08 ErrMax= 6.79D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-05-0.122D-04-0.540D-04-0.426D-03-0.305D-03-0.484D-03 Coeff-Com: 0.446D-02 0.110D-01 0.566D-02-0.649D-01-0.141D+00-0.340D-01 Coeff-Com: 0.435D+00 0.785D+00 Coeff: 0.121D-05-0.122D-04-0.540D-04-0.426D-03-0.305D-03-0.484D-03 Coeff: 0.446D-02 0.110D-01 0.566D-02-0.649D-01-0.141D+00-0.340D-01 Coeff: 0.435D+00 0.785D+00 Gap= 0.071 Goal= None Shift= 0.000 Gap= 0.048 Goal= None Shift= 0.000 RMSDP=9.74D-09 MaxDP=5.10D-07 DE=-1.36D-11 OVMax= 8.65D-07 SCF Done: E(UB+HF-LYP) = -1268.83978894 A.U. after 14 cycles Convg = 0.9736D-08 -V/T = 3.0314 S**2 = 0.7582 KE= 6.246266305956D+02 PE=-6.301076784627D+03 EE= 2.642386976188D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Leave Link 502 at Wed Jul 16 05:57:21 2008, MaxMem= 1009254400 cpu: 892.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.70898346D-01 **** Warning!!: The smallest beta delta epsilon is 0.47504241D-01 Leave Link 801 at Wed Jul 16 05:57:32 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 05:57:52 2008, MaxMem= 1009254400 cpu: 34.5 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 05:58:03 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. Leave Link 1110 at Wed Jul 16 06:10:31 2008, MaxMem= 1009254400 cpu: 2936.7 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365088. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 2 vectors were produced by pass 19. 2 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 9.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 61 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.635338D+03 2 -0.416923D+02 0.360436D+03 3 0.111079D+03 0.959289D+02 0.432427D+03 Isotropic polarizability for W= 0.000000 476.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 06:20:27 2008, MaxMem= 1009254400 cpu: 2333.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39498 -10.27178 -10.26328 -10.25341 -10.24451 Alpha occ. eigenvalues -- -10.23957 -3.60545 -3.60181 -3.58790 -3.58767 Alpha occ. eigenvalues -- -3.58129 -3.57301 -3.55266 -2.24601 -2.24455 Alpha occ. eigenvalues -- -2.24255 -2.24148 -2.24084 -2.23758 -2.22848 Alpha occ. eigenvalues -- -2.22740 -2.22625 -2.22606 -2.22441 -2.22401 Alpha occ. eigenvalues -- -2.22158 -2.21957 -2.21774 -2.21330 -2.21112 Alpha occ. eigenvalues -- -2.20945 -2.19331 -2.18988 -2.18929 -0.99123 Alpha occ. eigenvalues -- -0.84413 -0.80395 -0.67154 -0.66726 -0.56830 Alpha occ. eigenvalues -- -0.52160 -0.50593 -0.47046 -0.45505 -0.43864 Alpha occ. eigenvalues -- -0.40379 -0.37828 -0.36775 -0.35539 -0.34950 Alpha occ. eigenvalues -- -0.34821 -0.34355 -0.33958 -0.33437 -0.33323 Alpha occ. eigenvalues -- -0.33264 -0.33019 -0.32715 -0.32410 -0.32175 Alpha occ. eigenvalues -- -0.31649 -0.31458 -0.31282 -0.31218 -0.31128 Alpha occ. eigenvalues -- -0.30951 -0.30818 -0.30675 -0.30592 -0.30367 Alpha occ. eigenvalues -- -0.30164 -0.30023 -0.29932 -0.29701 -0.29540 Alpha occ. eigenvalues -- -0.29394 -0.29307 -0.28814 -0.27698 -0.27666 Alpha occ. eigenvalues -- -0.27586 -0.27129 -0.26915 -0.26558 -0.24142 Alpha occ. eigenvalues -- -0.21103 -0.16039 -0.14652 Alpha virt. eigenvalues -- -0.07562 -0.07433 -0.05641 -0.05226 -0.04754 Alpha virt. eigenvalues -- -0.03198 -0.01700 -0.00267 0.00244 0.00440 Alpha virt. eigenvalues -- 0.01084 0.01735 0.03003 0.03254 0.04239 Alpha virt. eigenvalues -- 0.04515 0.04958 0.05560 0.05874 0.06282 Alpha virt. eigenvalues -- 0.06912 0.07121 0.07434 0.07489 0.08752 Alpha virt. eigenvalues -- 0.09408 0.09529 0.09971 0.10571 0.10885 Alpha virt. eigenvalues -- 0.10913 0.11696 0.12316 0.12764 0.13324 Alpha virt. eigenvalues -- 0.13613 0.14066 0.14349 0.14943 0.15909 Alpha virt. eigenvalues -- 0.16377 0.16654 0.17505 0.18592 0.19524 Alpha virt. eigenvalues -- 0.20056 0.21136 0.22394 0.23345 0.23602 Alpha virt. eigenvalues -- 0.24157 0.24762 0.26100 0.28970 0.29782 Alpha virt. eigenvalues -- 0.30509 0.31803 0.33213 0.34312 0.35453 Alpha virt. eigenvalues -- 0.35906 0.36833 0.38099 0.39066 0.40696 Alpha virt. eigenvalues -- 0.41563 0.43055 0.44090 0.45411 0.47987 Alpha virt. eigenvalues -- 0.50819 0.52999 0.53365 0.54111 0.54546 Alpha virt. eigenvalues -- 0.55885 0.57062 0.57802 0.59393 0.60060 Alpha virt. eigenvalues -- 0.60453 0.61781 0.62326 0.63374 0.63750 Alpha virt. eigenvalues -- 0.64254 0.65361 0.65940 0.67487 0.68920 Alpha virt. eigenvalues -- 0.70026 0.70399 0.71622 0.72294 0.72738 Alpha virt. eigenvalues -- 0.75657 0.76291 0.77830 0.79277 0.80903 Alpha virt. eigenvalues -- 0.81673 0.83482 0.85017 0.85477 0.87432 Alpha virt. eigenvalues -- 0.87498 0.90237 0.91826 0.95510 0.96878 Alpha virt. eigenvalues -- 1.03146 1.03471 1.06226 1.08291 1.09169 Alpha virt. eigenvalues -- 1.11267 1.11549 1.15035 1.18640 1.23962 Alpha virt. eigenvalues -- 1.28037 1.39690 1.45079 1.53992 1.69041 Alpha virt. eigenvalues -- 1.80253 1.82102 1.99523 2.23188 2.96239 Beta occ. eigenvalues -- -14.39506 -10.27172 -10.26321 -10.25338 -10.24452 Beta occ. eigenvalues -- -10.23959 -3.60509 -3.60139 -3.58780 -3.58687 Beta occ. eigenvalues -- -3.58089 -3.57285 -3.55263 -2.24553 -2.24396 Beta occ. eigenvalues -- -2.24250 -2.24079 -2.24042 -2.23750 -2.22835 Beta occ. eigenvalues -- -2.22708 -2.22602 -2.22557 -2.22406 -2.22393 Beta occ. eigenvalues -- -2.22135 -2.21931 -2.21753 -2.21306 -2.21092 Beta occ. eigenvalues -- -2.20942 -2.19327 -2.18986 -2.18926 -0.99127 Beta occ. eigenvalues -- -0.84411 -0.80388 -0.67151 -0.66720 -0.56825 Beta occ. eigenvalues -- -0.52157 -0.50589 -0.47040 -0.45506 -0.43860 Beta occ. eigenvalues -- -0.40376 -0.37811 -0.36561 -0.35370 -0.34904 Beta occ. eigenvalues -- -0.34646 -0.34230 -0.33841 -0.33349 -0.33248 Beta occ. eigenvalues -- -0.33184 -0.32947 -0.32651 -0.32342 -0.32098 Beta occ. eigenvalues -- -0.31566 -0.31368 -0.31156 -0.31114 -0.31016 Beta occ. eigenvalues -- -0.30788 -0.30644 -0.30525 -0.30492 -0.30236 Beta occ. eigenvalues -- -0.30119 -0.29948 -0.29885 -0.29594 -0.29489 Beta occ. eigenvalues -- -0.29329 -0.29273 -0.28730 -0.27673 -0.27655 Beta occ. eigenvalues -- -0.27514 -0.27117 -0.26888 -0.26517 -0.23500 Beta occ. eigenvalues -- -0.20423 -0.15612 Beta virt. eigenvalues -- -0.10862 -0.07413 -0.07193 -0.05387 -0.05169 Beta virt. eigenvalues -- -0.03976 -0.02924 -0.01406 0.00162 0.00386 Beta virt. eigenvalues -- 0.00732 0.01539 0.01845 0.03334 0.03419 Beta virt. eigenvalues -- 0.04333 0.04642 0.05065 0.05642 0.05934 Beta virt. eigenvalues -- 0.06328 0.07005 0.07254 0.07534 0.07582 Beta virt. eigenvalues -- 0.08801 0.09502 0.09667 0.10026 0.10739 Beta virt. eigenvalues -- 0.10952 0.11013 0.11803 0.12401 0.12915 Beta virt. eigenvalues -- 0.13371 0.13764 0.14275 0.14466 0.15200 Beta virt. eigenvalues -- 0.16021 0.16475 0.16765 0.17673 0.18953 Beta virt. eigenvalues -- 0.19588 0.20173 0.21214 0.22662 0.23370 Beta virt. eigenvalues -- 0.23772 0.24282 0.24978 0.26205 0.29017 Beta virt. eigenvalues -- 0.29884 0.30558 0.32003 0.33305 0.34354 Beta virt. eigenvalues -- 0.35471 0.35950 0.36847 0.38123 0.39106 Beta virt. eigenvalues -- 0.40696 0.41575 0.43100 0.44098 0.45507 Beta virt. eigenvalues -- 0.48027 0.51146 0.53274 0.53654 0.54335 Beta virt. eigenvalues -- 0.54610 0.56165 0.57384 0.58061 0.59585 Beta virt. eigenvalues -- 0.60245 0.60699 0.61858 0.62448 0.63538 Beta virt. eigenvalues -- 0.64084 0.64410 0.65587 0.66140 0.67680 Beta virt. eigenvalues -- 0.68994 0.70247 0.70577 0.71797 0.72511 Beta virt. eigenvalues -- 0.72951 0.76070 0.76538 0.78019 0.79434 Beta virt. eigenvalues -- 0.81041 0.81898 0.83611 0.85189 0.85611 Beta virt. eigenvalues -- 0.87575 0.87876 0.90388 0.91980 0.95665 Beta virt. eigenvalues -- 0.97090 1.03209 1.03654 1.06469 1.08316 Beta virt. eigenvalues -- 1.09176 1.11326 1.11653 1.15039 1.18628 Beta virt. eigenvalues -- 1.24044 1.28046 1.39689 1.45197 1.54171 Beta virt. eigenvalues -- 1.69061 1.80394 1.82176 1.99619 2.23282 Beta virt. eigenvalues -- 2.96278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243171 0.459824 -0.071281 -0.020823 -0.184509 0.434707 2 C 0.459824 5.077597 0.519512 -0.052755 -0.021054 -0.048999 3 C -0.071281 0.519512 5.026840 0.513460 -0.068098 -0.033861 4 C -0.020823 -0.052755 0.513460 5.062399 0.452725 -0.044580 5 C -0.184509 -0.021054 -0.068098 0.452725 5.290004 0.411365 6 N 0.434707 -0.048999 -0.033861 -0.044580 0.411365 6.450566 7 H 0.003967 -0.026436 0.324072 -0.023826 0.004380 -0.000166 8 H 0.329988 -0.042559 0.004776 -0.000843 0.005250 -0.024041 9 H -0.017312 0.316040 -0.018546 0.003533 0.000676 0.003507 10 H 0.000676 0.003859 -0.024450 0.318682 -0.017383 0.003540 11 H 0.004140 -0.000716 0.005223 -0.034527 0.318636 -0.023971 12 Ag -0.006214 -0.001401 -0.003908 0.001771 -0.016137 0.086075 13 Ag -0.002314 0.001364 -0.000231 0.000465 -0.002646 0.004039 14 Ag 0.000356 -0.000117 -0.000110 -0.000258 0.000484 -0.005551 15 Ag -0.003084 0.000581 0.000387 0.000718 0.005659 0.005787 16 Ag 0.000034 0.000045 -0.000053 -0.000013 -0.000231 0.000455 17 Ag 0.000270 -0.000362 -0.000227 -0.000602 -0.013975 -0.002241 18 Ag -0.000526 0.000268 0.000483 0.003679 -0.018689 0.000540 7 8 9 10 11 12 1 C 0.003967 0.329988 -0.017312 0.000676 0.004140 -0.006214 2 C -0.026436 -0.042559 0.316040 0.003859 -0.000716 -0.001401 3 C 0.324072 0.004776 -0.018546 -0.024450 0.005223 -0.003908 4 C -0.023826 -0.000843 0.003533 0.318682 -0.034527 0.001771 5 C 0.004380 0.005250 0.000676 -0.017383 0.318636 -0.016137 6 N -0.000166 -0.024041 0.003507 0.003540 -0.023971 0.086075 7 H 0.482668 -0.000069 -0.001487 -0.001552 -0.000057 0.000801 8 H -0.000069 0.468434 0.001162 0.000002 -0.000087 0.011306 9 H -0.001487 0.001162 0.475415 -0.000087 0.000002 0.001812 10 H -0.001552 0.000002 -0.000087 0.461372 0.000673 -0.000222 11 H -0.000057 -0.000087 0.000002 0.000673 0.420674 0.002935 12 Ag 0.000801 0.011306 0.001812 -0.000222 0.002935 18.459516 13 Ag 0.000016 -0.003141 -0.000301 0.000025 0.000143 0.066089 14 Ag 0.000011 -0.000809 0.000013 0.000014 0.000375 0.091915 15 Ag -0.000091 -0.000010 0.000133 -0.000032 -0.003115 0.051465 16 Ag 0.000006 -0.000034 -0.000001 0.000133 -0.000103 0.011822 17 Ag -0.000063 0.000164 0.000002 0.003189 0.013135 0.017535 18 Ag 0.000096 0.000042 -0.000054 0.003615 0.015164 0.005593 13 14 15 16 17 18 1 C -0.002314 0.000356 -0.003084 0.000034 0.000270 -0.000526 2 C 0.001364 -0.000117 0.000581 0.000045 -0.000362 0.000268 3 C -0.000231 -0.000110 0.000387 -0.000053 -0.000227 0.000483 4 C 0.000465 -0.000258 0.000718 -0.000013 -0.000602 0.003679 5 C -0.002646 0.000484 0.005659 -0.000231 -0.013975 -0.018689 6 N 0.004039 -0.005551 0.005787 0.000455 -0.002241 0.000540 7 H 0.000016 0.000011 -0.000091 0.000006 -0.000063 0.000096 8 H -0.003141 -0.000809 -0.000010 -0.000034 0.000164 0.000042 9 H -0.000301 0.000013 0.000133 -0.000001 0.000002 -0.000054 10 H 0.000025 0.000014 -0.000032 0.000133 0.003189 0.003615 11 H 0.000143 0.000375 -0.003115 -0.000103 0.013135 0.015164 12 Ag 0.066089 0.091915 0.051465 0.011822 0.017535 0.005593 13 Ag 18.955102 0.068333 0.030912 0.001959 -0.004040 0.000173 14 Ag 0.068333 18.610287 0.108306 -0.004426 0.011335 -0.000156 15 Ag 0.030912 0.108306 18.698043 0.113585 0.028866 0.013299 16 Ag 0.001959 -0.004426 0.113585 18.823806 0.105621 -0.000902 17 Ag -0.004040 0.011335 0.028866 0.105621 18.693823 0.229955 18 Ag 0.000173 -0.000156 0.013299 -0.000902 0.229955 18.965746 Mulliken atomic charges: 1 1 C -0.171071 2 C -0.184692 3 C -0.173989 4 C -0.179205 5 C -0.146458 6 N -0.217173 7 H 0.237730 8 H 0.250468 9 H 0.235494 10 H 0.247945 11 H 0.281475 12 Ag 0.219247 13 Ag -0.115947 14 Ag 0.119998 15 Ag -0.051407 16 Ag -0.051702 17 Ag -0.082386 18 Ag -0.218326 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079397 2 C 0.050802 3 C 0.063741 4 C 0.068739 5 C 0.135018 6 N -0.217173 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.219247 13 Ag -0.115947 14 Ag 0.119998 15 Ag -0.051407 16 Ag -0.051702 17 Ag -0.082386 18 Ag -0.218326 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.007712 -0.001241 0.000011 -0.000009 0.000026 -0.001040 2 C -0.001241 0.000348 -0.000582 0.000036 0.000043 0.000116 3 C 0.000011 -0.000582 0.003214 0.000044 -0.000154 0.000066 4 C -0.000009 0.000036 0.000044 -0.001570 -0.000233 0.000128 5 C 0.000026 0.000043 -0.000154 -0.000233 0.008811 -0.000970 6 N -0.001040 0.000116 0.000066 0.000128 -0.000970 -0.004583 7 H -0.000005 -0.000010 -0.000011 -0.000022 0.000008 -0.000001 8 H -0.000896 0.000125 -0.000026 0.000000 0.000027 0.000229 9 H -0.000049 0.000075 -0.000006 -0.000001 -0.000003 -0.000003 10 H -0.000003 -0.000006 0.000005 0.000080 -0.000103 0.000002 11 H 0.000000 -0.000011 0.000002 0.000053 -0.000976 0.000133 12 Ag -0.000053 -0.000030 0.000054 0.000150 -0.004132 0.004056 13 Ag -0.003275 0.000276 -0.000036 -0.000052 0.000714 -0.000029 14 Ag 0.000469 -0.000055 0.000013 0.000024 -0.000366 0.000385 15 Ag -0.000248 0.000085 -0.000041 -0.000013 0.000249 -0.000471 16 Ag 0.000014 0.000002 -0.000008 -0.000013 0.000317 -0.000031 17 Ag 0.000081 -0.000014 -0.000010 0.000080 -0.000704 0.000142 18 Ag 0.000006 -0.000023 -0.000006 0.000094 -0.001287 0.000081 7 8 9 10 11 12 1 C -0.000005 -0.000896 -0.000049 -0.000003 0.000000 -0.000053 2 C -0.000010 0.000125 0.000075 -0.000006 -0.000011 -0.000030 3 C -0.000011 -0.000026 -0.000006 0.000005 0.000002 0.000054 4 C -0.000022 0.000000 -0.000001 0.000080 0.000053 0.000150 5 C 0.000008 0.000027 -0.000003 -0.000103 -0.000976 -0.004132 6 N -0.000001 0.000229 -0.000003 0.000002 0.000133 0.004056 7 H -0.000124 0.000000 0.000000 0.000002 0.000000 -0.000002 8 H 0.000000 -0.000117 -0.000002 0.000000 -0.000001 -0.000281 9 H 0.000000 -0.000002 0.000011 0.000000 0.000000 -0.000022 10 H 0.000002 0.000000 0.000000 0.000023 0.000012 0.000025 11 H 0.000000 -0.000001 0.000000 0.000012 -0.000115 0.000564 12 Ag -0.000002 -0.000281 -0.000022 0.000025 0.000564 0.028370 13 Ag -0.000001 0.001264 0.000024 0.000001 -0.000057 -0.023767 14 Ag 0.000000 -0.000162 -0.000003 0.000000 0.000033 0.008242 15 Ag -0.000001 0.000085 0.000004 -0.000012 0.000002 0.023853 16 Ag 0.000000 -0.000001 0.000000 -0.000003 -0.000085 -0.006558 17 Ag -0.000001 -0.000019 -0.000001 -0.000025 0.000214 0.002506 18 Ag 0.000003 -0.000003 0.000000 0.000073 0.000552 0.002602 13 14 15 16 17 18 1 C -0.003275 0.000469 -0.000248 0.000014 0.000081 0.000006 2 C 0.000276 -0.000055 0.000085 0.000002 -0.000014 -0.000023 3 C -0.000036 0.000013 -0.000041 -0.000008 -0.000010 -0.000006 4 C -0.000052 0.000024 -0.000013 -0.000013 0.000080 0.000094 5 C 0.000714 -0.000366 0.000249 0.000317 -0.000704 -0.001287 6 N -0.000029 0.000385 -0.000471 -0.000031 0.000142 0.000081 7 H -0.000001 0.000000 -0.000001 0.000000 -0.000001 0.000003 8 H 0.001264 -0.000162 0.000085 -0.000001 -0.000019 -0.000003 9 H 0.000024 -0.000003 0.000004 0.000000 -0.000001 0.000000 10 H 0.000001 0.000000 -0.000012 -0.000003 -0.000025 0.000073 11 H -0.000057 0.000033 0.000002 -0.000085 0.000214 0.000552 12 Ag -0.023767 0.008242 0.023853 -0.006558 0.002506 0.002602 13 Ag 0.596044 -0.055250 -0.004097 0.000983 -0.002133 -0.000325 14 Ag -0.055250 0.072437 0.050764 -0.006061 0.002723 0.000351 15 Ag -0.004097 0.050764 0.036411 -0.021068 -0.006459 -0.000300 16 Ag 0.000983 -0.006061 -0.021068 0.293670 0.011072 -0.003652 17 Ag -0.002133 0.002723 -0.006459 0.011072 0.004700 -0.001552 18 Ag -0.000325 0.000351 -0.000300 -0.003652 -0.001552 0.024172 Mulliken atomic spin densities: 1 1 C 0.001499 2 C -0.000867 3 C 0.002531 4 C -0.001224 5 C 0.001268 6 N -0.001790 7 H -0.000163 8 H 0.000221 9 H 0.000023 10 H 0.000069 11 H 0.000319 12 Ag 0.035576 13 Ag 0.510285 14 Ag 0.073546 15 Ag 0.078743 16 Ag 0.268579 17 Ag 0.010598 18 Ag 0.020787 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.085430 2 C -0.083666 3 C 0.094550 4 C -0.138792 5 C 0.065873 6 N -0.302866 7 H 0.040719 8 H 0.070676 9 H 0.047259 10 H 0.077920 11 H 0.069906 12 Ag 0.316245 13 Ag -0.134645 14 Ag 0.148005 15 Ag -0.060312 16 Ag -0.136018 17 Ag 0.100311 18 Ag -0.260594 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.156105 2 C -0.036407 3 C 0.135269 4 C -0.060872 5 C 0.135779 6 N -0.302866 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.316245 13 Ag -0.134645 14 Ag 0.148005 15 Ag -0.060312 16 Ag -0.136018 17 Ag 0.100311 18 Ag -0.260594 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 21975.8741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0433 Y= -1.8409 Z= 0.9404 Tot= 6.3870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -221.8389 YY= -181.1892 ZZ= -154.8078 XY= -15.1369 XZ= 4.6238 YZ= 6.3717 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8935 YY= 4.7561 ZZ= 31.1375 XY= -15.1369 XZ= 4.6238 YZ= 6.3717 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2453.9525 YYY= -148.5499 ZZZ= 1275.7886 XYY= -729.0435 XXY= -170.9069 XXZ= 498.7766 XZZ= -658.0656 YZZ= -55.1112 YYZ= 474.0089 XYZ= 39.4257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-26288.7380 YYYY= -1847.3845 ZZZZ=-11530.1289 XXXY= -1428.3215 XXXZ= 5522.6788 YYYX= -503.1846 YYYZ= -307.0927 ZZZX= 5025.3836 ZZZY= -237.3627 XXYY= -4408.8277 XXZZ= -5982.9974 YYZZ= -2428.9066 XXYZ= 166.6488 YYXZ= 1807.4352 ZZXY= -224.7530 N-N= 1.765223388906D+03 E-N=-6.301076791615D+03 KE= 6.246266305956D+02 Exact polarizability: 635.338 -41.692 360.436 111.079 95.929 432.427 Approx polarizability:1150.149-127.193 692.720 205.710 194.910 751.144 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00195 2.19060 0.78166 0.73070 2 C(13) 0.00011 0.12685 0.04526 0.04231 3 C(13) 0.00036 0.40704 0.14524 0.13577 4 C(13) -0.00027 -0.30723 -0.10963 -0.10248 5 C(13) 0.00270 3.03806 1.08406 1.01339 6 N(14) -0.00374 -1.20740 -0.43083 -0.40274 7 H(1) -0.00004 -0.17738 -0.06329 -0.05917 8 H(1) 0.00004 0.17119 0.06109 0.05710 9 H(1) 0.00000 0.00852 0.00304 0.00284 10 H(1) 0.00001 0.03447 0.01230 0.01150 11 H(1) -0.00006 -0.27664 -0.09871 -0.09228 12 Ag(107 0.00000 0.00009 0.00003 0.00003 13 Ag(107 0.00005 -0.00951 -0.00339 -0.00317 14 Ag(107 0.00000 -0.00048 -0.00017 -0.00016 15 Ag(107 0.00000 -0.00072 -0.00026 -0.00024 16 Ag(107 0.00003 -0.00501 -0.00179 -0.00167 17 Ag(107 0.00000 -0.00006 -0.00002 -0.00002 18 Ag(107 0.00000 -0.00017 -0.00006 -0.00006 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000787 -0.000413 0.001200 2 Atom -0.000056 -0.001198 0.001253 3 Atom -0.001448 0.002109 -0.000661 4 Atom 0.000092 -0.001501 0.001409 5 Atom 0.000582 -0.000318 -0.000263 6 Atom 0.002713 -0.001511 -0.001202 7 Atom -0.000320 -0.000276 0.000596 8 Atom -0.000728 -0.001318 0.002046 9 Atom -0.000219 -0.000436 0.000654 10 Atom -0.000196 -0.000354 0.000550 11 Atom -0.000031 -0.000931 0.000962 12 Atom 0.009346 -0.009474 0.000129 13 Atom -0.014265 0.000729 0.013535 14 Atom 0.004966 -0.011963 0.006998 15 Atom 0.003552 -0.008147 0.004594 16 Atom -0.007986 0.006211 0.001775 17 Atom -0.001558 0.005908 -0.004350 18 Atom 0.000089 -0.000860 0.000772 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001649 0.001593 -0.001397 2 Atom 0.000203 -0.000346 0.000549 3 Atom -0.000644 0.000016 -0.000310 4 Atom 0.000436 0.000030 0.000463 5 Atom -0.002523 -0.001446 0.001303 6 Atom 0.000663 0.000633 -0.000357 7 Atom -0.000053 -0.000093 0.000087 8 Atom 0.000231 0.000145 -0.000427 9 Atom -0.000021 -0.000212 -0.000044 10 Atom 0.000006 -0.000018 0.000202 11 Atom 0.000596 -0.000131 0.000532 12 Atom -0.008075 -0.007900 0.004228 13 Atom 0.005388 -0.001385 0.001352 14 Atom -0.002511 0.018966 -0.002932 15 Atom -0.003421 0.003108 -0.000087 16 Atom 0.002378 -0.002382 0.005668 17 Atom -0.006047 -0.001756 0.003537 18 Atom 0.001908 0.001904 0.001358 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -0.307 -0.110 -0.103 0.7879 0.6044 -0.1178 1 C(13) Bbb -0.0010 -0.127 -0.045 -0.043 -0.3765 0.6242 0.6846 Bcc 0.0032 0.435 0.155 0.145 0.4873 -0.4951 0.7193 Baa -0.0014 -0.184 -0.066 -0.061 -0.2060 0.9520 -0.2263 2 C(13) Bbb -0.0001 -0.008 -0.003 -0.003 0.9582 0.2432 0.1506 Bcc 0.0014 0.192 0.069 0.064 -0.1984 0.1858 0.9623 Baa -0.0016 -0.210 -0.075 -0.070 0.9834 0.1762 0.0431 3 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 -0.0608 0.0961 0.9935 Bcc 0.0023 0.303 0.108 0.101 -0.1709 0.9796 -0.1052 Baa -0.0017 -0.225 -0.080 -0.075 -0.2348 0.9616 -0.1420 4 C(13) Bbb 0.0002 0.025 0.009 0.008 0.9694 0.2209 -0.1071 Bcc 0.0015 0.200 0.071 0.067 0.0717 0.1629 0.9840 Baa -0.0024 -0.327 -0.117 -0.109 0.6269 0.7776 -0.0491 5 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 0.3739 -0.2449 0.8946 Bcc 0.0037 0.491 0.175 0.164 0.6835 -0.5791 -0.4442 Baa -0.0019 -0.074 -0.026 -0.025 -0.1920 0.8015 0.5663 6 N(14) Bbb -0.0010 -0.038 -0.013 -0.013 -0.0347 -0.5822 0.8123 Bcc 0.0029 0.112 0.040 0.037 0.9808 0.1363 0.1396 Baa -0.0004 -0.190 -0.068 -0.063 0.8498 0.5260 0.0349 7 H(1) Bbb -0.0003 -0.138 -0.049 -0.046 -0.5167 0.8443 -0.1419 Bcc 0.0006 0.328 0.117 0.109 -0.1041 0.1025 0.9893 Baa -0.0015 -0.776 -0.277 -0.259 -0.3226 0.9379 0.1278 8 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 0.9456 0.3252 0.0008 Bcc 0.0021 1.122 0.400 0.374 0.0408 -0.1211 0.9918 Baa -0.0004 -0.236 -0.084 -0.079 0.1591 0.9848 0.0704 9 H(1) Bbb -0.0003 -0.140 -0.050 -0.047 0.9618 -0.1707 0.2141 Bcc 0.0007 0.376 0.134 0.125 -0.2229 -0.0336 0.9743 Baa -0.0004 -0.212 -0.076 -0.071 -0.0471 0.9768 -0.2088 10 H(1) Bbb -0.0002 -0.105 -0.037 -0.035 0.9987 0.0504 0.0104 Bcc 0.0006 0.317 0.113 0.106 -0.0207 0.2080 0.9779 Baa -0.0014 -0.721 -0.257 -0.241 -0.4192 0.8793 -0.2259 11 H(1) Bbb 0.0003 0.134 0.048 0.045 0.9075 0.3991 -0.1307 Bcc 0.0011 0.588 0.210 0.196 0.0248 0.2598 0.9653 Baa -0.0126 0.274 0.098 0.091 0.3019 0.9449 -0.1263 12 Ag(107 Bbb -0.0044 0.095 0.034 0.032 0.4817 -0.0369 0.8756 Bcc 0.0170 -0.369 -0.132 -0.123 0.8227 -0.3252 -0.4663 Baa -0.0161 0.349 0.125 0.117 0.9494 -0.3086 0.0584 13 Ag(107 Bbb 0.0024 -0.052 -0.019 -0.017 0.3125 0.9469 -0.0761 Bcc 0.0137 -0.297 -0.106 -0.099 -0.0319 0.0905 0.9954 Baa -0.0131 0.283 0.101 0.095 -0.6814 0.2639 0.6827 14 Ag(107 Bbb -0.0123 0.267 0.095 0.089 0.2608 0.9591 -0.1105 Bcc 0.0254 -0.551 -0.196 -0.184 0.6839 -0.1027 0.7223 Baa -0.0091 0.198 0.071 0.066 0.2731 0.9604 -0.0558 15 Ag(107 Bbb 0.0015 -0.033 -0.012 -0.011 -0.6785 0.2334 0.6966 Bcc 0.0076 -0.164 -0.059 -0.055 0.6820 -0.1524 0.7153 Baa -0.0095 0.206 0.073 0.069 0.9124 -0.2541 0.3209 16 Ag(107 Bbb -0.0006 0.013 0.005 0.004 -0.4078 -0.4950 0.7673 Bcc 0.0101 -0.219 -0.078 -0.073 0.0361 0.8309 0.5552 Baa -0.0055 0.119 0.042 0.040 -0.1616 -0.3702 0.9148 17 Ag(107 Bbb -0.0049 0.106 0.038 0.035 0.8690 0.3859 0.3097 Bcc 0.0103 -0.224 -0.080 -0.075 -0.4677 0.8450 0.2594 Baa -0.0024 0.051 0.018 0.017 -0.6420 0.7644 0.0589 18 Ag(107 Bbb -0.0012 0.026 0.009 0.009 -0.4652 -0.4495 0.7626 Bcc 0.0035 -0.077 -0.027 -0.026 0.6095 0.4622 0.6441 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 06:20:39 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-2.37759940D+00-7.24271082D-01 3.69986978D-01 Polarizability= 6.35337967D+02-4.16922560D+01 3.60435725D+02 1.11079332D+02 9.59288716D+01 4.32426944D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286428 0.000038165 -0.000244932 2 6 0.000055555 0.000005768 0.000327140 3 6 0.000121830 -0.000040658 -0.000479439 4 6 -0.000251243 -0.000027298 0.000490919 5 6 -0.000132665 -0.000104196 -0.000399444 6 7 -0.000249016 0.000056498 0.001119873 7 1 -0.000040985 0.000060841 0.000180045 8 1 0.000061004 0.000047404 -0.000155965 9 1 -0.000158109 -0.000022751 -0.000095481 10 1 0.000190375 0.000116586 -0.000207869 11 1 0.000134238 0.000074849 -0.000037360 12 47 0.000050138 -0.000185071 -0.001462705 13 47 0.000108663 -0.000036810 0.000292545 14 47 -0.000069524 0.000050563 -0.000230600 15 47 -0.000098794 0.000149432 0.000443272 16 47 0.000128719 0.000257007 0.000153231 17 47 -0.000010807 -0.000755564 -0.000258935 18 47 -0.000125805 0.000315235 0.000565704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462705 RMS 0.000340927 Leave Link 716 at Wed Jul 16 06:20:50 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Wed Jul 16 06:21:01 2008, MaxMem= 1009254400 cpu: 0.9 (Enter /share/apps//g03/l301.exe) 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 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 218 basis functions, 520 primitive gaussians, 232 cartesian basis functions 88 alpha electrons 87 beta electrons nuclear repulsion energy 1766.8075232768 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Jul 16 06:21:12 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T NBF= 218 NBsUse= 218 1.00D-06 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1141 NPtTot= 219012 NUsed= 227072 NTot= 227104 NSgBfM= 232 232 232 232. Leave Link 302 at Wed Jul 16 06:21:28 2008, MaxMem= 1009254400 cpu: 20.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1768.3916576475 hartrees. Leave Link 303 at Wed Jul 16 06:21:38 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7586 Leave Link 401 at Wed Jul 16 06:21:50 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 227071 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 738119413. IEnd= 435035 IEndB= 435035 NGot=1009254400 MDV= 278350236 LenX= 278350236 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1268.84351351780 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1268.84351351780 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 5.42D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 Gap= 0.036 Goal= None Shift= 0.000 GapD= 0.036 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=4.17D-04 MaxDP=1.90D-02 OVMax= 8.09D-02 Cycle 2 Pass 1 IDiag 1: E= -1268.84377427404 Delta-E= -0.000260756241 Rises=F Damp=T DIIS: error= 5.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1268.84377427404 IErMin= 2 ErrMin= 5.16D-04 ErrMax= 5.16D-04 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 5.42D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03 Coeff-Com: -0.570D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.567D+00 0.157D+01 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=4.29D-03 DE=-2.61D-04 OVMax= 3.82D-02 Cycle 3 Pass 1 IDiag 1: E= -1268.84427108568 Delta-E= -0.000496811647 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1268.84427108568 IErMin= 3 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 8.40D-05 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: -0.303D+00 0.756D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.302D+00 0.754D+00 0.548D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.27D-05 MaxDP=9.35D-04 DE=-4.97D-04 OVMax= 2.23D-03 Cycle 4 Pass 1 IDiag 1: E= -1268.84429637757 Delta-E= -0.000025291882 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1268.84429637757 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 7.48D-06 BMatP= 8.40D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.260D-01 0.109D+00 0.218D+00 0.699D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.259D-01 0.109D+00 0.217D+00 0.699D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=5.15D-04 DE=-2.53D-05 OVMax= 1.15D-03 Cycle 5 Pass 1 IDiag 1: E= -1268.84429779042 Delta-E= -0.000001412853 Rises=F Damp=F DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1268.84429779042 IErMin= 5 ErrMin= 9.31D-05 ErrMax= 9.31D-05 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 7.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-01-0.182D-01 0.801D-01 0.476D+00 0.440D+00 Coeff: 0.220D-01-0.182D-01 0.801D-01 0.476D+00 0.440D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=8.08D-06 MaxDP=3.22D-04 DE=-1.41D-06 OVMax= 4.79D-04 Cycle 6 Pass 1 IDiag 1: E= -1268.84429916600 Delta-E= -0.000001375587 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1268.84429916600 IErMin= 6 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.87D-07 BMatP= 4.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-01-0.391D-01 0.621D-02 0.153D+00 0.229D+00 0.626D+00 Coeff: 0.255D-01-0.391D-01 0.621D-02 0.153D+00 0.229D+00 0.626D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=1.26D-04 DE=-1.38D-06 OVMax= 5.31D-04 Cycle 7 Pass 1 IDiag 1: E= -1268.84429928086 Delta-E= -0.000000114854 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1268.84429928086 IErMin= 7 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 5.50D-08 BMatP= 2.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-01-0.223D-01-0.600D-02 0.167D-01 0.663D-01 0.355D+00 Coeff-Com: 0.577D+00 Coeff: 0.140D-01-0.223D-01-0.600D-02 0.167D-01 0.663D-01 0.355D+00 Coeff: 0.577D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=8.69D-05 DE=-1.15D-07 OVMax= 2.51D-04 Cycle 8 Pass 1 IDiag 1: E= -1268.84429931784 Delta-E= -0.000000036979 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1268.84429931784 IErMin= 8 ErrMin= 4.32D-06 ErrMax= 4.32D-06 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 5.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.319D-02-0.356D-02-0.345D-01-0.302D-01-0.138D-01 Coeff-Com: 0.318D+00 0.765D+00 Coeff: 0.198D-02-0.319D-02-0.356D-02-0.345D-01-0.302D-01-0.138D-01 Coeff: 0.318D+00 0.765D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=6.89D-05 DE=-3.70D-08 OVMax= 2.82D-04 Cycle 9 Pass 1 IDiag 1: E= -1268.84429933138 Delta-E= -0.000000013546 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1268.84429933138 IErMin= 9 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-02 0.298D-02 0.381D-03-0.165D-01-0.247D-01-0.849D-01 Coeff-Com: 0.796D-02 0.297D+00 0.820D+00 Coeff: -0.179D-02 0.298D-02 0.381D-03-0.165D-01-0.247D-01-0.849D-01 Coeff: 0.796D-02 0.297D+00 0.820D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=3.08D-05 DE=-1.35D-08 OVMax= 1.67D-04 Cycle 10 Pass 1 IDiag 1: E= -1268.84429933421 Delta-E= -0.000000002827 Rises=F Damp=F DIIS: error= 4.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1268.84429933421 IErMin=10 ErrMin= 4.73D-07 ErrMax= 4.73D-07 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.204D-02 0.825D-03-0.339D-02-0.833D-02-0.407D-01 Coeff-Com: -0.524D-01 0.294D-01 0.445D+00 0.629D+00 Coeff: -0.120D-02 0.204D-02 0.825D-03-0.339D-02-0.833D-02-0.407D-01 Coeff: -0.524D-01 0.294D-01 0.445D+00 0.629D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=1.32D-05 DE=-2.83D-09 OVMax= 5.88D-05 Cycle 11 Pass 1 IDiag 1: E= -1268.84429933469 Delta-E= -0.000000000476 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1268.84429933469 IErMin=11 ErrMin= 3.38D-07 ErrMax= 3.38D-07 EMaxC= 1.00D-01 BMatC= 9.66D-11 BMatP= 4.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-04 0.121D-03 0.367D-03 0.267D-02 0.209D-02 0.307D-02 Coeff-Com: -0.301D-01-0.592D-01-0.200D-01 0.339D+00 0.762D+00 Coeff: -0.491D-04 0.121D-03 0.367D-03 0.267D-02 0.209D-02 0.307D-02 Coeff: -0.301D-01-0.592D-01-0.200D-01 0.339D+00 0.762D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=7.69D-06 DE=-4.76D-10 OVMax= 2.82D-05 Cycle 12 Pass 1 IDiag 1: E= -1268.84429933482 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1268.84429933482 IErMin=12 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 9.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.187D-03 0.709D-04 0.154D-02 0.180D-02 0.570D-02 Coeff-Com: -0.740D-02-0.282D-01-0.645D-01 0.807D-01 0.324D+00 0.686D+00 Coeff: 0.120D-03-0.187D-03 0.709D-04 0.154D-02 0.180D-02 0.570D-02 Coeff: -0.740D-02-0.282D-01-0.645D-01 0.807D-01 0.324D+00 0.686D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=4.47D-08 MaxDP=2.98D-06 DE=-1.34D-10 OVMax= 7.38D-06 Cycle 13 Pass 1 IDiag 1: E= -1268.84429933484 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 7.31D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1268.84429933484 IErMin=13 ErrMin= 7.31D-08 ErrMax= 7.31D-08 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-04-0.156D-03-0.692D-04 0.179D-03 0.579D-03 0.261D-02 Coeff-Com: 0.380D-02-0.672D-03-0.277D-01-0.520D-01-0.379D-01 0.372D+00 Coeff-Com: 0.739D+00 Coeff: 0.932D-04-0.156D-03-0.692D-04 0.179D-03 0.579D-03 0.261D-02 Coeff: 0.380D-02-0.672D-03-0.277D-01-0.520D-01-0.379D-01 0.372D+00 Coeff: 0.739D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=1.42D-06 DE=-1.86D-11 OVMax= 4.11D-06 Cycle 14 Pass 1 IDiag 1: E= -1268.84429933485 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1268.84429933485 IErMin=14 ErrMin= 5.36D-08 ErrMax= 5.36D-08 EMaxC= 1.00D-01 BMatC= 8.69D-13 BMatP= 3.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04-0.364D-04-0.423D-04-0.284D-03-0.148D-03-0.111D-03 Coeff-Com: 0.377D-02 0.649D-02 0.842D-03-0.471D-01-0.881D-01 0.340D-01 Coeff-Com: 0.365D+00 0.726D+00 Coeff: 0.221D-04-0.364D-04-0.423D-04-0.284D-03-0.148D-03-0.111D-03 Coeff: 0.377D-02 0.649D-02 0.842D-03-0.471D-01-0.881D-01 0.340D-01 Coeff: 0.365D+00 0.726D+00 Gap= 0.067 Goal= None Shift= 0.000 Gap= 0.041 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=6.55D-07 DE=-9.55D-12 OVMax= 1.06D-06 SCF Done: E(UB+HF-LYP) = -1268.84429933 A.U. after 14 cycles Convg = 0.9493D-08 -V/T = 3.0314 S**2 = 0.7591 KE= 6.246120473628D+02 PE=-6.304307328210D+03 EE= 2.642459323865D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7500 Leave Link 502 at Wed Jul 16 06:25:44 2008, MaxMem= 1009254400 cpu: 890.1 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 88 NBE= 87 NFC= 0 NFV= 0 NROrb= 218 NOA= 88 NOB= 87 NVA= 130 NVB= 131 **** Warning!!: The smallest alpha delta epsilon is 0.67303913D-01 **** Warning!!: The smallest beta delta epsilon is 0.41173223D-01 Leave Link 801 at Wed Jul 16 06:25:55 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 28261 LenC2= 4478 LenP2D= 18536. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 16 06:26:15 2008, MaxMem= 1009254400 cpu: 34.4 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 18. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Jul 16 06:26:26 2008, MaxMem= 1009254400 cpu: 2.9 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254254. G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. Leave Link 1110 at Wed Jul 16 06:38:53 2008, MaxMem= 1009254400 cpu: 2936.6 (Enter /share/apps//g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254254 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 731365088. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 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. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 2 vectors were produced by pass 20. Inv2: IOpt= 1 Iter= 1 AM= 9.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 62 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.673153D+03 2 -0.378831D+02 0.363788D+03 3 0.132824D+03 0.998655D+02 0.446452D+03 Isotropic polarizability for W= 0.000000 494.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Wed Jul 16 06:49:01 2008, MaxMem= 1009254400 cpu: 2379.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.40268 -10.27684 -10.26926 -10.25371 -10.24624 Alpha occ. eigenvalues -- -10.24209 -3.62703 -3.62676 -3.61145 -3.61066 Alpha occ. eigenvalues -- -3.60446 -3.59200 -3.57238 -2.26907 -2.26624 Alpha occ. eigenvalues -- -2.26573 -2.26470 -2.26396 -2.26263 -2.25136 Alpha occ. eigenvalues -- -2.25114 -2.24992 -2.24873 -2.24814 -2.24674 Alpha occ. eigenvalues -- -2.24470 -2.24264 -2.24098 -2.23250 -2.23002 Alpha occ. eigenvalues -- -2.22828 -2.21304 -2.20978 -2.20920 -0.99717 Alpha occ. eigenvalues -- -0.84617 -0.80822 -0.67560 -0.66989 -0.57169 Alpha occ. eigenvalues -- -0.52527 -0.50857 -0.47449 -0.45805 -0.44421 Alpha occ. eigenvalues -- -0.40716 -0.39427 -0.39073 -0.37862 -0.37124 Alpha occ. eigenvalues -- -0.37035 -0.36628 -0.36203 -0.35553 -0.35494 Alpha occ. eigenvalues -- -0.35431 -0.34983 -0.34697 -0.34501 -0.34258 Alpha occ. eigenvalues -- -0.33900 -0.33741 -0.33588 -0.33423 -0.33331 Alpha occ. eigenvalues -- -0.33188 -0.33045 -0.32877 -0.32707 -0.32298 Alpha occ. eigenvalues -- -0.32221 -0.32004 -0.31873 -0.31731 -0.31433 Alpha occ. eigenvalues -- -0.31278 -0.30974 -0.30554 -0.29682 -0.29666 Alpha occ. eigenvalues -- -0.29513 -0.29104 -0.28901 -0.28540 -0.26467 Alpha occ. eigenvalues -- -0.23358 -0.18043 -0.16930 Alpha virt. eigenvalues -- -0.10199 -0.08054 -0.07784 -0.06958 -0.05735 Alpha virt. eigenvalues -- -0.05574 -0.04018 -0.02386 -0.01930 -0.01470 Alpha virt. eigenvalues -- -0.00805 -0.00142 0.00428 0.00788 0.01549 Alpha virt. eigenvalues -- 0.02047 0.02739 0.03463 0.03844 0.04026 Alpha virt. eigenvalues -- 0.04558 0.04915 0.05045 0.05360 0.06551 Alpha virt. eigenvalues -- 0.07156 0.07521 0.07893 0.08630 0.08818 Alpha virt. eigenvalues -- 0.09225 0.09622 0.10486 0.10879 0.11341 Alpha virt. eigenvalues -- 0.11756 0.12217 0.12682 0.13065 0.13883 Alpha virt. eigenvalues -- 0.14505 0.15667 0.16094 0.16359 0.18166 Alpha virt. eigenvalues -- 0.18862 0.19827 0.20342 0.21964 0.22703 Alpha virt. eigenvalues -- 0.22975 0.23865 0.24778 0.27470 0.28666 Alpha virt. eigenvalues -- 0.29757 0.30394 0.31863 0.33402 0.34902 Alpha virt. eigenvalues -- 0.35263 0.36756 0.37440 0.38186 0.40132 Alpha virt. eigenvalues -- 0.40985 0.42617 0.43567 0.44186 0.47301 Alpha virt. eigenvalues -- 0.48680 0.50886 0.51213 0.52289 0.53508 Alpha virt. eigenvalues -- 0.54135 0.55072 0.56296 0.57422 0.58169 Alpha virt. eigenvalues -- 0.58910 0.60349 0.61480 0.61837 0.61983 Alpha virt. eigenvalues -- 0.62638 0.63604 0.64227 0.65508 0.67698 Alpha virt. eigenvalues -- 0.68249 0.68947 0.69902 0.70396 0.70849 Alpha virt. eigenvalues -- 0.73330 0.74308 0.75827 0.77553 0.78807 Alpha virt. eigenvalues -- 0.79790 0.81501 0.83040 0.83196 0.85104 Alpha virt. eigenvalues -- 0.85518 0.88169 0.89798 0.93209 0.94922 Alpha virt. eigenvalues -- 1.01377 1.03334 1.04354 1.07999 1.08624 Alpha virt. eigenvalues -- 1.09682 1.10979 1.14920 1.18514 1.22567 Alpha virt. eigenvalues -- 1.27333 1.39061 1.43880 1.52487 1.68085 Alpha virt. eigenvalues -- 1.78236 1.79929 1.97025 2.21004 2.94210 Beta occ. eigenvalues -- -14.40276 -10.27680 -10.26919 -10.25369 -10.24624 Beta occ. eigenvalues -- -10.24210 -3.62665 -3.62638 -3.61068 -3.61059 Beta occ. eigenvalues -- -3.60403 -3.59186 -3.57231 -2.26859 -2.26567 Beta occ. eigenvalues -- -2.26514 -2.26425 -2.26389 -2.26256 -2.25121 Beta occ. eigenvalues -- -2.25082 -2.24929 -2.24870 -2.24766 -2.24682 Beta occ. eigenvalues -- -2.24446 -2.24238 -2.24075 -2.23227 -2.22985 Beta occ. eigenvalues -- -2.22826 -2.21298 -2.20975 -2.20917 -0.99720 Beta occ. eigenvalues -- -0.84617 -0.80816 -0.67557 -0.66984 -0.57164 Beta occ. eigenvalues -- -0.52525 -0.50853 -0.47442 -0.45807 -0.44418 Beta occ. eigenvalues -- -0.40713 -0.39397 -0.38873 -0.37686 -0.37067 Beta occ. eigenvalues -- -0.36866 -0.36512 -0.36084 -0.35465 -0.35415 Beta occ. eigenvalues -- -0.35324 -0.34929 -0.34624 -0.34439 -0.34213 Beta occ. eigenvalues -- -0.33814 -0.33631 -0.33412 -0.33297 -0.33180 Beta occ. eigenvalues -- -0.33005 -0.32906 -0.32733 -0.32646 -0.32215 Beta occ. eigenvalues -- -0.32144 -0.31963 -0.31780 -0.31647 -0.31404 Beta occ. eigenvalues -- -0.31259 -0.30895 -0.30546 -0.29656 -0.29645 Beta occ. eigenvalues -- -0.29425 -0.29088 -0.28872 -0.28498 -0.25870 Beta occ. eigenvalues -- -0.22661 -0.17427 Beta virt. eigenvalues -- -0.13310 -0.09874 -0.07920 -0.07374 -0.06331 Beta virt. eigenvalues -- -0.05630 -0.05402 -0.03689 -0.01951 -0.01378 Beta virt. eigenvalues -- -0.01303 -0.00588 -0.00039 0.00670 0.00893 Beta virt. eigenvalues -- 0.01635 0.02267 0.02811 0.03547 0.03894 Beta virt. eigenvalues -- 0.04120 0.04721 0.04990 0.05085 0.05440 Beta virt. eigenvalues -- 0.06696 0.07317 0.07674 0.08033 0.08662 Beta virt. eigenvalues -- 0.08860 0.09288 0.09746 0.10645 0.11092 Beta virt. eigenvalues -- 0.11525 0.11921 0.12361 0.12728 0.13207 Beta virt. eigenvalues -- 0.14122 0.14602 0.15725 0.16161 0.16733 Beta virt. eigenvalues -- 0.18294 0.18910 0.20001 0.20578 0.22227 Beta virt. eigenvalues -- 0.22775 0.23081 0.23888 0.24838 0.27600 Beta virt. eigenvalues -- 0.28756 0.29813 0.30516 0.31961 0.33438 Beta virt. eigenvalues -- 0.34930 0.35277 0.36761 0.37462 0.38220 Beta virt. eigenvalues -- 0.40133 0.41002 0.42669 0.43578 0.44278 Beta virt. eigenvalues -- 0.47333 0.49012 0.51166 0.51496 0.52529 Beta virt. eigenvalues -- 0.53632 0.54406 0.55426 0.56492 0.57624 Beta virt. eigenvalues -- 0.58389 0.59148 0.60503 0.61610 0.62043 Beta virt. eigenvalues -- 0.62154 0.62851 0.63792 0.64409 0.65728 Beta virt. eigenvalues -- 0.67828 0.68486 0.69094 0.70065 0.70606 Beta virt. eigenvalues -- 0.71008 0.73762 0.74521 0.76015 0.77700 Beta virt. eigenvalues -- 0.78935 0.80020 0.81622 0.83194 0.83348 Beta virt. eigenvalues -- 0.85475 0.85655 0.88302 0.89945 0.93368 Beta virt. eigenvalues -- 0.95126 1.01584 1.03413 1.04539 1.08018 Beta virt. eigenvalues -- 1.08669 1.09763 1.11007 1.14915 1.18509 Beta virt. eigenvalues -- 1.22646 1.27342 1.39065 1.44031 1.52631 Beta virt. eigenvalues -- 1.68108 1.78379 1.80005 1.97119 2.21096 Beta virt. eigenvalues -- 2.94250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242118 0.465250 -0.070155 -0.022139 -0.182098 0.429913 2 C 0.465250 5.059704 0.519331 -0.050528 -0.022309 -0.048307 3 C -0.070155 0.519331 5.007124 0.515325 -0.067215 -0.033259 4 C -0.022139 -0.050528 0.515325 5.046538 0.456705 -0.044435 5 C -0.182098 -0.022309 -0.067215 0.456705 5.286449 0.408848 6 N 0.429913 -0.048307 -0.033259 -0.044435 0.408848 6.455583 7 H 0.003988 -0.026308 0.327913 -0.023948 0.004357 -0.000154 8 H 0.329009 -0.040189 0.004823 -0.000722 0.004811 -0.025077 9 H -0.019338 0.318251 -0.017111 0.003555 0.000698 0.003461 10 H 0.000691 0.003894 -0.022091 0.320432 -0.019865 0.003521 11 H 0.003928 -0.000650 0.005215 -0.033651 0.319928 -0.024956 12 Ag -0.006378 -0.001221 -0.004048 0.001311 -0.015424 0.098448 13 Ag -0.001348 0.001142 -0.000195 0.000449 -0.002717 0.003799 14 Ag 0.000308 -0.000097 -0.000114 -0.000231 0.000609 -0.005408 15 Ag -0.003336 0.000525 0.000398 0.000869 0.005659 0.005257 16 Ag 0.000043 0.000038 -0.000043 -0.000030 -0.000309 0.000413 17 Ag 0.000282 -0.000341 -0.000251 -0.000397 -0.012490 -0.002403 18 Ag -0.000515 0.000274 0.000347 0.004159 -0.017666 0.000416 7 8 9 10 11 12 1 C 0.003988 0.329009 -0.019338 0.000691 0.003928 -0.006378 2 C -0.026308 -0.040189 0.318251 0.003894 -0.000650 -0.001221 3 C 0.327913 0.004823 -0.017111 -0.022091 0.005215 -0.004048 4 C -0.023948 -0.000722 0.003555 0.320432 -0.033651 0.001311 5 C 0.004357 0.004811 0.000698 -0.019865 0.319928 -0.015424 6 N -0.000154 -0.025077 0.003461 0.003521 -0.024956 0.098448 7 H 0.461372 -0.000066 -0.001652 -0.001760 -0.000055 0.000748 8 H -0.000066 0.475828 0.001001 0.000002 -0.000098 0.011285 9 H -0.001652 0.001001 0.465502 -0.000085 0.000002 0.001670 10 H -0.001760 0.000002 -0.000085 0.456298 0.000529 -0.000318 11 H -0.000055 -0.000098 0.000002 0.000529 0.431322 0.002809 12 Ag 0.000748 0.011285 0.001670 -0.000318 0.002809 18.459369 13 Ag 0.000014 -0.003762 -0.000271 0.000019 0.000221 0.062063 14 Ag 0.000010 -0.000852 0.000017 0.000014 0.000327 0.080847 15 Ag -0.000089 0.000170 0.000130 0.000011 -0.003389 0.048839 16 Ag 0.000005 -0.000035 -0.000001 0.000125 -0.000075 0.013590 17 Ag -0.000083 0.000161 -0.000001 0.002750 0.012335 0.015647 18 Ag 0.000057 0.000049 -0.000053 0.003088 0.014360 0.003265 13 14 15 16 17 18 1 C -0.001348 0.000308 -0.003336 0.000043 0.000282 -0.000515 2 C 0.001142 -0.000097 0.000525 0.000038 -0.000341 0.000274 3 C -0.000195 -0.000114 0.000398 -0.000043 -0.000251 0.000347 4 C 0.000449 -0.000231 0.000869 -0.000030 -0.000397 0.004159 5 C -0.002717 0.000609 0.005659 -0.000309 -0.012490 -0.017666 6 N 0.003799 -0.005408 0.005257 0.000413 -0.002403 0.000416 7 H 0.000014 0.000010 -0.000089 0.000005 -0.000083 0.000057 8 H -0.003762 -0.000852 0.000170 -0.000035 0.000161 0.000049 9 H -0.000271 0.000017 0.000130 -0.000001 -0.000001 -0.000053 10 H 0.000019 0.000014 0.000011 0.000125 0.002750 0.003088 11 H 0.000221 0.000327 -0.003389 -0.000075 0.012335 0.014360 12 Ag 0.062063 0.080847 0.048839 0.013590 0.015647 0.003265 13 Ag 18.977375 0.071716 0.036240 0.001925 -0.003848 0.000185 14 Ag 0.071716 18.660814 0.114080 -0.003381 0.011853 -0.000497 15 Ag 0.036240 0.114080 18.710417 0.118546 0.023162 0.011054 16 Ag 0.001925 -0.003381 0.118546 18.844378 0.088367 -0.003840 17 Ag -0.003848 0.011853 0.023162 0.088367 18.681389 0.228767 18 Ag 0.000185 -0.000497 0.011054 -0.003840 0.228767 18.944485 Mulliken atomic charges: 1 1 C -0.170224 2 C -0.178458 3 C -0.165993 4 C -0.173260 5 C -0.147970 6 N -0.225659 7 H 0.255649 8 H 0.243663 9 H 0.244223 10 H 0.252745 11 H 0.271900 12 Ag 0.227498 13 Ag -0.143007 14 Ag 0.069986 15 Ag -0.068544 16 Ag -0.059715 17 Ag -0.044899 18 Ag -0.187934 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073439 2 C 0.065765 3 C 0.089656 4 C 0.079485 5 C 0.123930 6 N -0.225659 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.227498 13 Ag -0.143007 14 Ag 0.069986 15 Ag -0.068544 16 Ag -0.059715 17 Ag -0.044899 18 Ag -0.187934 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005433 -0.000940 0.000010 -0.000011 -0.000009 -0.000675 2 C -0.000940 0.000224 -0.000305 0.000040 -0.000003 0.000084 3 C 0.000010 -0.000305 0.001806 0.000086 -0.000040 0.000042 4 C -0.000011 0.000040 0.000086 -0.001044 -0.000307 0.000126 5 C -0.000009 -0.000003 -0.000040 -0.000307 0.008353 -0.000797 6 N -0.000675 0.000084 0.000042 0.000126 -0.000797 -0.004231 7 H -0.000005 -0.000007 -0.000008 -0.000021 0.000009 0.000000 8 H -0.000492 0.000046 -0.000017 0.000000 0.000025 0.000176 9 H -0.000020 0.000050 -0.000005 -0.000001 -0.000002 -0.000004 10 H -0.000003 -0.000006 -0.000001 0.000064 -0.000095 0.000002 11 H -0.000001 -0.000009 -0.000001 0.000052 -0.000958 0.000123 12 Ag -0.000018 -0.000001 0.000031 0.000125 -0.003799 0.003253 13 Ag -0.002388 0.000164 -0.000020 -0.000032 0.000528 -0.000040 14 Ag 0.000357 -0.000032 0.000009 0.000015 -0.000310 0.000266 15 Ag -0.000265 0.000081 -0.000041 0.000001 0.000468 -0.000349 16 Ag 0.000015 -0.000002 -0.000003 -0.000015 0.000227 -0.000010 17 Ag 0.000105 -0.000019 -0.000009 0.000058 -0.000841 0.000131 18 Ag 0.000000 -0.000020 0.000004 0.000093 -0.001660 0.000092 7 8 9 10 11 12 1 C -0.000005 -0.000492 -0.000020 -0.000003 -0.000001 -0.000018 2 C -0.000007 0.000046 0.000050 -0.000006 -0.000009 -0.000001 3 C -0.000008 -0.000017 -0.000005 -0.000001 -0.000001 0.000031 4 C -0.000021 0.000000 -0.000001 0.000064 0.000052 0.000125 5 C 0.000009 0.000025 -0.000002 -0.000095 -0.000958 -0.003799 6 N 0.000000 0.000176 -0.000004 0.000002 0.000123 0.003253 7 H -0.000062 0.000000 0.000000 0.000003 0.000000 -0.000002 8 H 0.000000 -0.000190 -0.000004 0.000000 -0.000001 -0.000253 9 H 0.000000 -0.000004 0.000005 0.000000 0.000000 -0.000017 10 H 0.000003 0.000000 0.000000 0.000009 0.000010 0.000022 11 H 0.000000 -0.000001 0.000000 0.000010 -0.000178 0.000521 12 Ag -0.000002 -0.000253 -0.000017 0.000022 0.000521 0.028143 13 Ag 0.000000 0.000861 0.000014 0.000003 -0.000026 -0.023496 14 Ag 0.000000 -0.000112 -0.000002 0.000000 0.000028 0.010359 15 Ag -0.000002 0.000074 0.000003 -0.000018 -0.000025 0.017296 16 Ag 0.000000 -0.000002 0.000000 0.000000 -0.000071 -0.006281 17 Ag -0.000001 -0.000020 -0.000001 -0.000024 0.000223 0.003553 18 Ag 0.000003 -0.000002 0.000000 0.000086 0.000660 0.003031 13 14 15 16 17 18 1 C -0.002388 0.000357 -0.000265 0.000015 0.000105 0.000000 2 C 0.000164 -0.000032 0.000081 -0.000002 -0.000019 -0.000020 3 C -0.000020 0.000009 -0.000041 -0.000003 -0.000009 0.000004 4 C -0.000032 0.000015 0.000001 -0.000015 0.000058 0.000093 5 C 0.000528 -0.000310 0.000468 0.000227 -0.000841 -0.001660 6 N -0.000040 0.000266 -0.000349 -0.000010 0.000131 0.000092 7 H 0.000000 0.000000 -0.000002 0.000000 -0.000001 0.000003 8 H 0.000861 -0.000112 0.000074 -0.000002 -0.000020 -0.000002 9 H 0.000014 -0.000002 0.000003 0.000000 -0.000001 0.000000 10 H 0.000003 0.000000 -0.000018 0.000000 -0.000024 0.000086 11 H -0.000026 0.000028 -0.000025 -0.000071 0.000223 0.000660 12 Ag -0.023496 0.010359 0.017296 -0.006281 0.003553 0.003031 13 Ag 0.579990 -0.055056 -0.002091 0.000852 -0.002161 -0.000220 14 Ag -0.055056 0.084319 0.046011 -0.007857 0.003461 0.000551 15 Ag -0.002091 0.046011 0.013719 -0.019633 -0.005304 -0.000306 16 Ag 0.000852 -0.007857 -0.019633 0.326540 0.006480 -0.005071 17 Ag -0.002161 0.003461 -0.005304 0.006480 -0.001662 0.000057 18 Ag -0.000220 0.000551 -0.000306 -0.005071 0.000057 0.041944 Mulliken atomic spin densities: 1 1 C 0.001093 2 C -0.000657 3 C 0.001539 4 C -0.000770 5 C 0.000789 6 N -0.001811 7 H -0.000094 8 H 0.000087 9 H 0.000014 10 H 0.000051 11 H 0.000348 12 Ag 0.032466 13 Ag 0.496882 14 Ag 0.082006 15 Ag 0.049619 16 Ag 0.295169 17 Ag 0.004027 18 Ag 0.039241 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C 0.094956 2 C -0.077831 3 C 0.102748 4 C -0.136200 5 C 0.062287 6 N -0.319479 7 H 0.060055 8 H 0.067735 9 H 0.057733 10 H 0.082683 11 H 0.051246 12 Ag 0.335576 13 Ag -0.188719 14 Ag 0.115026 15 Ag -0.127941 16 Ag -0.092553 17 Ag 0.051145 18 Ag -0.138467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.162691 2 C -0.020098 3 C 0.162803 4 C -0.053518 5 C 0.113533 6 N -0.319479 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.335576 13 Ag -0.188719 14 Ag 0.115026 15 Ag -0.127941 16 Ag -0.092553 17 Ag 0.051145 18 Ag -0.138467 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 21983.9988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8802 Y= -0.9040 Z= 5.1488 Tot= 7.1515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -212.8948 YY= -179.2779 ZZ= -176.5912 XY= -8.4324 XZ= 17.2866 YZ= 6.6889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3069 YY= 10.3101 ZZ= 12.9968 XY= -8.4324 XZ= 17.2866 YZ= 6.6889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2381.2165 YYY= -136.5006 ZZZ= 1430.8283 XYY= -713.0667 XXY= -125.6588 XXZ= 571.3413 XZZ= -720.1171 YZZ= -49.1485 YYZ= 485.1573 XYZ= 35.3916 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-25720.8684 YYYY= -1812.0335 ZZZZ=-12511.7785 XXXY= -1102.8282 XXXZ= 5971.0137 YYYX= -418.7100 YYYZ= -308.6240 ZZZX= 5442.5885 ZZZY= -261.7188 XXYY= -4295.2665 XXZZ= -6333.3047 YYZZ= -2481.1507 XXYZ= 143.3369 YYXZ= 1854.6201 ZZXY= -160.7144 N-N= 1.768391657648D+03 E-N=-6.304307317492D+03 KE= 6.246120473628D+02 Exact polarizability: 673.153 -37.883 363.788 132.824 99.865 446.452 Approx polarizability:1269.875-108.016 710.490 279.821 216.734 805.100 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00140 1.57258 0.56113 0.52456 2 C(13) 0.00013 0.14790 0.05277 0.04933 3 C(13) 0.00023 0.25437 0.09077 0.08485 4 C(13) -0.00020 -0.22499 -0.08028 -0.07505 5 C(13) 0.00291 3.26765 1.16598 1.08997 6 N(14) -0.00346 -1.11930 -0.39939 -0.37336 7 H(1) -0.00002 -0.10502 -0.03747 -0.03503 8 H(1) 0.00006 0.25500 0.09099 0.08506 9 H(1) 0.00000 -0.00232 -0.00083 -0.00077 10 H(1) 0.00000 0.01304 0.00465 0.00435 11 H(1) -0.00005 -0.24551 -0.08761 -0.08189 12 Ag(107 0.00000 0.00003 0.00001 0.00001 13 Ag(107 0.00005 -0.00885 -0.00316 -0.00295 14 Ag(107 0.00000 -0.00059 -0.00021 -0.00020 15 Ag(107 0.00000 -0.00026 -0.00009 -0.00009 16 Ag(107 0.00003 -0.00552 -0.00197 -0.00184 17 Ag(107 0.00000 0.00008 0.00003 0.00003 18 Ag(107 0.00000 -0.00045 -0.00016 -0.00015 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000583 -0.000591 0.001174 2 Atom -0.000064 -0.001039 0.001103 3 Atom -0.000941 0.001153 -0.000211 4 Atom -0.000031 -0.001120 0.001151 5 Atom 0.001100 -0.001158 0.000058 6 Atom 0.002579 -0.000934 -0.001645 7 Atom -0.000239 -0.000265 0.000504 8 Atom -0.000628 -0.001211 0.001839 9 Atom -0.000195 -0.000405 0.000600 10 Atom -0.000164 -0.000370 0.000534 11 Atom 0.000224 -0.001028 0.000804 12 Atom 0.008320 -0.009115 0.000794 13 Atom -0.014034 0.001595 0.012439 14 Atom 0.003766 -0.010799 0.007034 15 Atom 0.003815 -0.007868 0.004054 16 Atom -0.007035 0.005793 0.001242 17 Atom -0.001567 0.005407 -0.003840 18 Atom -0.000266 -0.000790 0.001056 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001195 0.001287 -0.001011 2 Atom 0.000179 -0.000287 0.000356 3 Atom -0.000296 -0.000041 -0.000197 4 Atom 0.000329 -0.000023 0.000489 5 Atom -0.001786 -0.001836 0.001058 6 Atom 0.000431 0.000565 -0.000213 7 Atom -0.000034 -0.000096 0.000073 8 Atom 0.000156 0.000105 -0.000425 9 Atom -0.000017 -0.000201 -0.000047 10 Atom 0.000025 -0.000063 0.000173 11 Atom 0.000699 -0.000299 0.000468 12 Atom -0.007609 -0.008480 0.004346 13 Atom 0.005448 -0.000494 0.000819 14 Atom -0.001627 0.017532 -0.002317 15 Atom -0.003640 0.004452 -0.000255 16 Atom 0.001705 -0.002932 0.005226 17 Atom -0.005450 -0.001367 0.003988 18 Atom 0.002546 0.002324 0.001983 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.242 -0.086 -0.081 0.7491 0.6547 -0.1015 1 C(13) Bbb -0.0007 -0.100 -0.036 -0.033 -0.4577 0.6222 0.6351 Bcc 0.0025 0.342 0.122 0.114 0.4790 -0.4293 0.7657 Baa -0.0011 -0.153 -0.055 -0.051 -0.2069 0.9619 -0.1788 2 C(13) Bbb -0.0001 -0.009 -0.003 -0.003 0.9579 0.2363 0.1628 Bcc 0.0012 0.163 0.058 0.054 -0.1988 0.1376 0.9703 Baa -0.0010 -0.133 -0.047 -0.044 0.9855 0.1445 0.0891 3 C(13) Bbb -0.0002 -0.031 -0.011 -0.010 -0.1065 0.1177 0.9873 Bcc 0.0012 0.164 0.058 0.055 -0.1322 0.9825 -0.1314 Baa -0.0013 -0.175 -0.062 -0.058 -0.2484 0.9496 -0.1914 4 C(13) Bbb 0.0001 0.007 0.002 0.002 0.9680 0.2361 -0.0850 Bcc 0.0013 0.168 0.060 0.056 0.0356 0.2064 0.9778 Baa -0.0021 -0.288 -0.103 -0.096 0.4664 0.8839 -0.0360 5 C(13) Bbb -0.0013 -0.171 -0.061 -0.057 0.4862 -0.2221 0.8452 Bcc 0.0034 0.459 0.164 0.153 0.7390 -0.4117 -0.5333 Baa -0.0018 -0.070 -0.025 -0.023 -0.1513 0.3049 0.9403 6 N(14) Bbb -0.0009 -0.034 -0.012 -0.011 -0.0659 0.9460 -0.3174 Bcc 0.0027 0.104 0.037 0.035 0.9863 0.1099 0.1230 Baa -0.0003 -0.154 -0.055 -0.051 0.5508 0.8346 -0.0095 7 H(1) Bbb -0.0002 -0.125 -0.045 -0.042 0.8246 -0.5424 0.1609 Bcc 0.0005 0.279 0.100 0.093 -0.1292 0.0964 0.9869 Baa -0.0013 -0.699 -0.250 -0.233 -0.2410 0.9607 0.1376 8 H(1) Bbb -0.0006 -0.314 -0.112 -0.105 0.9700 0.2433 0.0007 Bcc 0.0019 1.013 0.362 0.338 0.0328 -0.1336 0.9905 Baa -0.0004 -0.219 -0.078 -0.073 0.1488 0.9860 0.0757 9 H(1) Bbb -0.0002 -0.127 -0.045 -0.042 0.9615 -0.1622 0.2218 Bcc 0.0006 0.347 0.124 0.116 -0.2309 -0.0397 0.9722 Baa -0.0004 -0.217 -0.078 -0.072 -0.1483 0.9709 -0.1879 10 H(1) Bbb -0.0002 -0.087 -0.031 -0.029 0.9858 0.1602 0.0499 Bcc 0.0006 0.305 0.109 0.102 -0.0786 0.1778 0.9809 Baa -0.0015 -0.786 -0.281 -0.262 -0.4052 0.8835 -0.2349 11 H(1) Bbb 0.0005 0.278 0.099 0.093 0.8749 0.4493 0.1806 Bcc 0.0010 0.508 0.181 0.169 -0.2651 0.1323 0.9551 Baa -0.0121 0.263 0.094 0.088 0.3026 0.9456 -0.1197 12 Ag(107 Bbb -0.0047 0.102 0.036 0.034 0.5207 -0.0589 0.8517 Bcc 0.0168 -0.364 -0.130 -0.122 0.7983 -0.3201 -0.5102 Baa -0.0158 0.342 0.122 0.114 0.9535 -0.3005 0.0254 13 Ag(107 Bbb 0.0033 -0.071 -0.025 -0.024 0.3015 0.9510 -0.0687 Bcc 0.0125 -0.271 -0.097 -0.090 -0.0035 0.0731 0.9973 Baa -0.0123 0.267 0.095 0.089 0.6976 -0.2680 -0.6645 14 Ag(107 Bbb -0.0109 0.237 0.085 0.079 0.2522 0.9599 -0.1224 Bcc 0.0232 -0.504 -0.180 -0.168 0.6706 -0.0822 0.7372 Baa -0.0090 0.195 0.070 0.065 0.2992 0.9505 -0.0835 15 Ag(107 Bbb 0.0001 -0.003 -0.001 -0.001 -0.6283 0.2621 0.7325 Bcc 0.0088 -0.192 -0.068 -0.064 0.7181 -0.1667 0.6757 Baa -0.0088 0.190 0.068 0.064 0.8895 -0.2429 0.3870 16 Ag(107 Bbb -0.0004 0.010 0.003 0.003 -0.4568 -0.4947 0.7394 Bcc 0.0092 -0.200 -0.071 -0.067 -0.0119 0.8344 0.5510 Baa -0.0056 0.121 0.043 0.040 -0.3738 -0.4748 0.7967 17 Ag(107 Bbb -0.0041 0.089 0.032 0.030 0.8133 0.2450 0.5277 Bcc 0.0097 -0.210 -0.075 -0.070 -0.4458 0.8453 0.2946 Baa -0.0031 0.067 0.024 0.022 -0.6853 0.7274 0.0361 18 Ag(107 Bbb -0.0015 0.034 0.012 0.011 -0.4538 -0.4653 0.7599 Bcc 0.0046 -0.101 -0.036 -0.034 0.5696 0.5044 0.6490 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Jul 16 06:49:13 2008, MaxMem= 1009254400 cpu: 3.3 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-1.92003663D+00-3.55644834D-01 2.02569292D+00 Polarizability= 6.73152939D+02-3.78831047D+01 3.63788475D+02 1.32823695D+02 9.98654933D+01 4.46452251D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315380 -0.000055304 0.000247264 2 6 -0.000066188 -0.000016141 -0.000342668 3 6 -0.000134367 0.000052457 0.000502128 4 6 0.000257325 0.000047541 -0.000514062 5 6 0.000134036 0.000117782 0.000432597 6 7 0.000268357 -0.000062819 -0.001171976 7 1 0.000023394 -0.000036404 -0.000140290 8 1 -0.000058016 -0.000065104 0.000136670 9 1 0.000139891 0.000016473 0.000098622 10 1 -0.000194064 -0.000082076 0.000218782 11 1 -0.000139322 -0.000068266 0.000024890 12 47 -0.000062275 0.000160383 0.001498071 13 47 -0.000131811 0.000007099 -0.000350937 14 47 0.000136271 -0.000112515 0.000134773 15 47 0.000029560 -0.000109806 -0.000466165 16 47 -0.000042158 -0.000223283 -0.000085226 17 47 0.000028650 0.000628582 0.000176521 18 47 0.000126097 -0.000198598 -0.000398995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498071 RMS 0.000337441 Leave Link 716 at Wed Jul 16 06:49:24 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 9.70D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 7.70D-01 Max difference between analytic and numerical Polarizability IMax= 1 EMax= 2.90D+00 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 2 EMax= 6.18D+01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.162684D+05 K= 2 block: 1 2 1 -0.372904D+04 2 0.162619D+04 -0.113630D+04 K= 3 block: 1 2 3 1 -0.998053D+04 2 -0.101243D+04 -0.887529D+03 3 -0.575068D+04 -0.104418D+04 -0.371094D+04 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 43 EMax= 1.02D+00 Leave Link 106 at Wed Jul 16 06:49:35 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l716.exe) Dipole =-2.15906987D+00-5.41845647D-01 1.19117220D+00 Polarizability= 6.51674108D+02-4.00601765D+01 3.61732238D+02 1.20492513D+02 9.73795596D+01 4.37459740D+02 HyperPolar =-1.62683534D+04-3.72903934D+03 1.62619304D+03 -1.13629681D+03-9.98052791D+03-1.01243200D+03 -8.87529394D+02-5.75068335D+03-1.04417857D+03 -3.71093640D+03 Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0003 -0.0003 1.3165 3.1824 5.2701 Low frequencies --- 7.7821 9.8913 16.1571 Diagonal vibrational polarizability: 44.0678127 221.0117745 75.9506806 Diagonal vibrational hyperpolarizability: -5556.2934160 -17379.3324180 -6603.9010147 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 A A A Frequencies -- 7.0947 9.8682 16.1293 Red. masses -- 23.5375 32.9183 18.6970 Frc consts -- 0.0007 0.0019 0.0029 IR Inten -- 0.3817 0.1082 0.2167 Raman Activ -- 16.5587 7.9451 11.8675 Depolar (P) -- 0.6369 0.7370 0.5168 Depolar (U) -- 0.7782 0.8486 0.6814 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.26 0.03 -0.12 0.19 -0.04 -0.07 0.16 -0.11 2 6 0.06 -0.34 0.04 -0.19 0.25 -0.05 -0.20 0.22 -0.14 3 6 0.04 -0.30 0.06 -0.21 0.20 0.00 -0.25 0.16 -0.04 4 6 0.01 -0.19 0.07 -0.16 0.11 0.06 -0.17 0.06 0.08 5 6 0.02 -0.12 0.06 -0.08 0.05 0.07 -0.03 0.02 0.10 6 7 0.04 -0.15 0.04 -0.07 0.09 0.02 0.02 0.07 0.00 7 1 0.03 -0.36 0.06 -0.27 0.25 -0.01 -0.36 0.20 -0.05 8 1 0.08 -0.28 0.02 -0.10 0.22 -0.07 -0.02 0.20 -0.19 9 1 0.08 -0.42 0.03 -0.24 0.32 -0.10 -0.27 0.29 -0.23 10 1 -0.01 -0.16 0.08 -0.17 0.07 0.10 -0.20 0.02 0.16 11 1 0.00 -0.03 0.06 -0.04 -0.02 0.12 0.03 -0.06 0.18 12 47 0.05 -0.05 0.03 0.03 0.00 0.04 0.18 0.03 0.02 13 47 0.11 0.23 0.04 0.09 0.20 0.00 0.00 -0.09 0.18 14 47 0.01 0.02 0.01 -0.05 -0.22 0.08 0.01 0.11 -0.02 15 47 0.00 -0.13 -0.01 -0.02 -0.15 0.06 0.07 -0.02 -0.14 16 47 0.00 -0.05 0.12 0.20 0.15 -0.23 0.02 -0.04 0.02 17 47 -0.07 0.03 -0.05 -0.04 -0.02 -0.02 -0.08 -0.04 -0.01 18 47 -0.13 0.12 -0.17 -0.10 -0.07 0.06 -0.11 -0.03 -0.03 4 5 6 A A A Frequencies -- 19.7333 24.0208 26.7328 Red. masses -- 56.4755 11.7546 11.7070 Frc consts -- 0.0130 0.0040 0.0049 IR Inten -- 0.1400 0.1620 0.0371 Raman Activ -- 8.4532 1.2433 2.6378 Depolar (P) -- 0.6522 0.7272 0.7435 Depolar (U) -- 0.7895 0.8421 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.14 -0.07 0.04 -0.17 0.06 -0.06 0.22 -0.02 2 6 0.13 -0.13 -0.07 0.05 -0.07 0.05 -0.05 0.16 -0.02 3 6 0.08 0.01 -0.08 -0.01 0.19 -0.01 0.03 -0.10 0.02 4 6 0.05 0.13 -0.09 -0.07 0.32 -0.07 0.09 -0.28 0.05 5 6 0.06 0.11 -0.09 -0.08 0.20 -0.06 0.07 -0.21 0.04 6 7 0.11 -0.02 -0.08 -0.02 -0.04 0.01 0.00 0.03 0.01 7 1 0.07 0.02 -0.09 0.00 0.28 -0.02 0.04 -0.15 0.03 8 1 0.19 -0.25 -0.06 0.08 -0.37 0.11 -0.12 0.41 -0.05 9 1 0.16 -0.23 -0.07 0.10 -0.18 0.10 -0.10 0.31 -0.04 10 1 0.01 0.24 -0.10 -0.11 0.51 -0.12 0.14 -0.47 0.08 11 1 0.04 0.20 -0.09 -0.12 0.29 -0.09 0.11 -0.33 0.06 12 47 0.11 -0.05 -0.08 -0.04 -0.09 0.02 -0.02 0.06 0.00 13 47 0.00 0.08 0.07 -0.01 -0.02 -0.01 -0.02 -0.06 -0.03 14 47 -0.16 -0.21 -0.09 0.06 0.16 -0.02 0.04 0.08 0.00 15 47 0.01 -0.06 -0.25 -0.04 -0.12 0.04 -0.05 -0.14 0.07 16 47 -0.05 0.10 0.23 0.06 0.04 -0.03 0.03 0.01 0.04 17 47 -0.26 0.21 -0.10 -0.09 -0.01 0.01 0.00 0.10 -0.14 18 47 0.27 -0.07 0.27 0.07 0.00 -0.01 0.01 -0.04 0.04 7 8 9 A A A Frequencies -- 28.5176 34.8241 35.2482 Red. masses -- 20.4202 8.5601 8.5726 Frc consts -- 0.0098 0.0061 0.0063 IR Inten -- 0.1920 0.9637 0.1574 Raman Activ -- 2.0497 11.0893 4.2272 Depolar (P) -- 0.6959 0.3994 0.5549 Depolar (U) -- 0.8207 0.5708 0.7137 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.06 0.15 0.08 0.09 0.06 -0.19 0.01 2 6 0.08 -0.28 -0.04 0.26 0.12 0.10 0.05 -0.23 0.01 3 6 0.05 -0.32 0.02 0.33 0.11 0.01 -0.04 -0.01 0.00 4 6 0.02 -0.11 0.05 0.29 0.07 -0.09 -0.10 0.24 -0.01 5 6 0.02 0.11 0.03 0.18 0.03 -0.09 -0.08 0.26 -0.01 6 7 0.05 0.14 -0.03 0.11 0.04 0.00 0.00 0.05 0.00 7 1 0.06 -0.50 0.04 0.41 0.14 0.02 -0.05 -0.04 0.00 8 1 0.10 -0.02 -0.10 0.09 0.09 0.16 0.12 -0.35 0.02 9 1 0.11 -0.44 -0.06 0.29 0.15 0.18 0.10 -0.43 0.02 10 1 0.00 -0.13 0.10 0.34 0.06 -0.16 -0.17 0.40 -0.01 11 1 0.00 0.26 0.05 0.15 0.00 -0.16 -0.13 0.42 -0.01 12 47 0.07 0.27 -0.04 0.00 0.01 -0.02 0.03 0.09 0.00 13 47 -0.03 -0.09 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.01 14 47 -0.01 -0.03 0.00 0.01 0.01 -0.02 0.01 -0.01 0.02 15 47 -0.04 -0.08 0.03 0.01 -0.02 -0.03 0.00 -0.01 0.03 16 47 0.04 0.05 -0.04 0.01 0.00 0.00 -0.02 -0.05 0.00 17 47 -0.14 -0.09 0.13 -0.04 -0.03 0.03 0.08 0.05 -0.11 18 47 0.07 0.04 -0.06 -0.14 -0.03 0.05 -0.08 -0.06 0.05 10 11 12 A A A Frequencies -- 57.7655 60.0936 78.2388 Red. masses -- 38.0925 76.8504 56.8694 Frc consts -- 0.0749 0.1635 0.2051 IR Inten -- 1.2320 0.0819 0.6574 Raman Activ -- 0.8272 37.4590 2.9410 Depolar (P) -- 0.7221 0.3269 0.6783 Depolar (U) -- 0.8386 0.4927 0.8083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.26 0.10 0.01 0.08 -0.10 0.02 -0.09 2 6 -0.04 0.01 0.27 0.03 0.06 0.07 0.01 -0.01 -0.08 3 6 -0.02 0.00 0.24 0.00 0.06 0.11 0.07 -0.04 -0.15 4 6 -0.05 0.02 0.21 0.04 0.01 0.16 0.03 -0.04 -0.23 5 6 -0.09 0.04 0.20 0.10 -0.04 0.17 -0.08 0.00 -0.24 6 7 -0.10 0.04 0.22 0.13 -0.04 0.13 -0.14 0.02 -0.17 7 1 0.01 -0.01 0.25 -0.05 0.10 0.10 0.16 -0.08 -0.13 8 1 -0.10 0.02 0.28 0.12 0.01 0.05 -0.15 0.05 -0.04 9 1 -0.03 -0.01 0.29 0.00 0.10 0.03 0.04 -0.01 -0.01 10 1 -0.03 0.02 0.19 0.02 0.01 0.19 0.08 -0.06 -0.29 11 1 -0.10 0.05 0.18 0.13 -0.07 0.21 -0.11 0.00 -0.30 12 47 -0.14 0.07 0.19 0.23 -0.08 0.12 -0.28 0.06 -0.16 13 47 0.04 -0.04 -0.22 0.38 -0.13 -0.04 0.07 0.03 0.35 14 47 0.06 0.00 0.20 0.21 -0.07 -0.05 0.23 -0.10 -0.08 15 47 0.17 0.11 -0.20 -0.21 0.17 0.19 0.07 0.21 0.18 16 47 0.07 -0.04 0.04 -0.39 -0.02 -0.25 0.13 0.00 0.07 17 47 -0.19 -0.02 -0.12 -0.27 0.10 -0.08 -0.20 -0.04 -0.13 18 47 0.03 -0.09 -0.07 0.01 0.02 0.03 0.01 -0.16 -0.11 13 14 15 A A A Frequencies -- 85.8045 93.5353 103.9342 Red. masses -- 78.9210 69.6444 5.8287 Frc consts -- 0.3423 0.3590 0.0371 IR Inten -- 0.1531 0.3496 0.8861 Raman Activ -- 23.2685 34.1548 4.6609 Depolar (P) -- 0.6225 0.6960 0.7390 Depolar (U) -- 0.7673 0.8208 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 -0.11 -0.05 -0.01 0.19 -0.10 0.23 -0.02 2 6 0.05 0.01 -0.13 -0.04 0.00 0.19 0.02 -0.06 0.02 3 6 0.00 0.04 -0.07 -0.05 0.04 0.18 0.09 -0.23 0.02 4 6 0.04 0.01 0.00 -0.05 0.04 0.16 0.02 -0.04 -0.02 5 6 0.13 -0.04 0.01 -0.06 0.02 0.16 -0.10 0.25 -0.06 6 7 0.18 -0.07 -0.04 -0.06 -0.01 0.17 -0.14 0.34 -0.06 7 1 -0.08 0.09 -0.09 -0.04 0.06 0.17 0.19 -0.49 0.06 8 1 0.19 -0.08 -0.15 -0.05 -0.04 0.20 -0.14 0.34 -0.02 9 1 0.02 0.03 -0.18 -0.03 0.00 0.19 0.06 -0.17 0.05 10 1 0.00 0.03 0.04 -0.05 0.06 0.15 0.06 -0.14 -0.02 11 1 0.17 -0.06 0.06 -0.06 0.01 0.15 -0.14 0.37 -0.09 12 47 0.36 -0.13 0.01 -0.10 0.07 0.08 0.02 -0.07 0.02 13 47 -0.17 0.03 -0.21 0.25 -0.09 0.04 0.02 0.00 0.01 14 47 -0.24 0.08 0.02 0.00 -0.02 -0.16 -0.01 0.01 0.00 15 47 -0.06 0.28 0.34 -0.25 -0.03 -0.18 0.00 0.00 -0.01 16 47 0.18 0.13 0.20 -0.09 0.43 0.23 0.00 0.00 0.00 17 47 -0.11 -0.11 -0.13 0.24 -0.16 0.03 0.00 0.00 0.00 18 47 -0.02 -0.27 -0.19 -0.02 -0.22 -0.17 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 117.2803 131.6569 140.3083 Red. masses -- 38.9445 18.7845 5.8654 Frc consts -- 0.3156 0.1918 0.0680 IR Inten -- 0.8010 1.2319 0.2203 Raman Activ -- 26.5737 23.1016 0.7983 Depolar (P) -- 0.1571 0.1489 0.5453 Depolar (U) -- 0.2716 0.2592 0.7057 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.26 -0.08 -0.08 -0.16 0.22 0.06 -0.18 2 6 0.04 -0.03 -0.27 0.01 -0.01 -0.16 0.03 -0.03 -0.21 3 6 0.02 -0.04 -0.25 0.06 0.02 -0.25 -0.09 -0.05 -0.04 4 6 0.04 -0.02 -0.21 0.04 -0.04 -0.32 -0.01 0.02 0.14 5 6 0.07 0.00 -0.21 -0.04 -0.11 -0.31 0.19 0.10 0.14 6 7 0.08 0.00 -0.21 -0.10 -0.12 -0.21 0.29 0.11 -0.01 7 1 0.00 -0.06 -0.25 0.12 0.08 -0.25 -0.24 -0.11 -0.05 8 1 0.09 0.00 -0.29 -0.11 -0.10 -0.11 0.32 0.08 -0.31 9 1 0.03 -0.04 -0.29 0.03 0.04 -0.08 -0.03 -0.08 -0.36 10 1 0.02 -0.02 -0.18 0.08 -0.03 -0.39 -0.11 0.01 0.29 11 1 0.07 0.01 -0.19 -0.07 -0.15 -0.38 0.25 0.15 0.27 12 47 0.06 -0.05 -0.05 -0.03 0.03 -0.01 -0.08 -0.03 0.00 13 47 -0.17 0.06 0.00 0.21 -0.07 0.01 0.03 -0.01 0.00 14 47 0.24 -0.03 0.32 -0.17 0.08 0.18 -0.02 0.01 0.02 15 47 0.05 -0.07 -0.05 -0.02 0.01 -0.01 -0.01 0.01 0.00 16 47 -0.23 0.20 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 17 47 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 47 -0.01 -0.10 -0.07 0.00 0.01 0.01 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 157.9081 181.4812 201.0808 Red. masses -- 83.9845 99.8707 22.1414 Frc consts -- 1.2338 1.9380 0.5275 IR Inten -- 0.3369 5.5879 4.2179 Raman Activ -- 363.3456 86.9866 21.6006 Depolar (P) -- 0.2241 0.5595 0.6677 Depolar (U) -- 0.3661 0.7175 0.8008 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.09 0.02 -0.01 -0.08 0.00 -0.04 -0.25 2 6 0.00 0.01 0.09 0.02 -0.01 -0.08 0.01 -0.03 -0.27 3 6 -0.03 0.00 0.13 0.01 0.00 -0.09 0.04 -0.02 -0.31 4 6 -0.02 0.02 0.17 0.02 0.00 -0.08 0.05 -0.03 -0.29 5 6 0.02 0.05 0.16 0.02 0.00 -0.07 0.04 -0.04 -0.27 6 7 0.05 0.05 0.10 0.02 -0.01 -0.06 0.01 -0.04 -0.19 7 1 -0.07 -0.02 0.13 0.01 0.00 -0.09 0.04 -0.01 -0.31 8 1 0.05 0.04 0.07 0.02 -0.02 -0.08 0.02 -0.04 -0.28 9 1 -0.01 -0.02 0.05 0.02 -0.02 -0.08 0.02 -0.02 -0.24 10 1 -0.04 0.02 0.19 0.01 0.00 -0.07 0.04 -0.03 -0.28 11 1 0.03 0.06 0.19 0.02 -0.02 -0.08 0.03 -0.05 -0.30 12 47 -0.09 0.01 -0.06 0.02 0.00 0.06 -0.02 0.05 0.35 13 47 0.10 -0.03 0.00 -0.03 0.01 0.00 -0.05 0.01 -0.01 14 47 -0.26 0.06 -0.14 0.10 -0.03 0.04 0.02 -0.03 -0.15 15 47 0.54 -0.18 0.21 -0.33 0.06 -0.16 0.05 -0.02 0.02 16 47 -0.27 0.11 -0.08 0.21 -0.25 -0.05 -0.02 0.01 0.00 17 47 -0.02 0.26 0.17 0.03 0.56 0.41 0.00 -0.01 -0.01 18 47 -0.01 -0.26 -0.18 -0.02 -0.35 -0.25 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 399.0468 438.9102 648.0842 Red. masses -- 2.6194 3.7021 7.0687 Frc consts -- 0.2458 0.4202 1.7493 IR Inten -- 0.2968 0.9073 5.5685 Raman Activ -- 1.8856 0.6355 5.6189 Depolar (P) -- 0.2600 0.4064 0.6765 Depolar (U) -- 0.4128 0.5779 0.8070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 -0.02 0.03 -0.08 0.01 -0.21 -0.06 0.03 2 6 0.06 -0.17 0.02 0.05 -0.17 0.02 -0.24 -0.08 -0.02 3 6 0.00 -0.01 0.00 -0.08 0.25 -0.03 0.04 -0.04 -0.39 4 6 -0.06 0.19 -0.03 0.05 -0.15 0.02 0.24 0.08 0.01 5 6 0.06 -0.18 0.02 0.03 -0.10 0.01 0.20 0.07 0.06 6 7 0.00 -0.01 0.00 -0.09 0.27 -0.04 -0.04 0.04 0.37 7 1 0.01 -0.02 0.00 -0.20 0.61 -0.08 0.04 -0.03 -0.39 8 1 -0.15 0.49 -0.07 0.06 -0.18 0.03 -0.01 -0.03 -0.24 9 1 0.12 -0.38 0.05 0.12 -0.36 0.05 -0.11 0.00 0.31 10 1 -0.13 0.41 -0.06 0.10 -0.31 0.04 0.05 0.06 0.31 11 1 0.15 -0.46 0.06 0.07 -0.22 0.03 0.07 0.00 -0.22 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 666.0892 733.2046 785.7263 Red. masses -- 6.4119 1.7263 1.6748 Frc consts -- 1.6761 0.5468 0.6092 IR Inten -- 0.0819 36.4266 34.3947 Raman Activ -- 15.4587 0.8354 1.2631 Depolar (P) -- 0.5659 0.6570 0.6120 Depolar (U) -- 0.7228 0.7930 0.7593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.09 -0.24 -0.02 0.08 -0.01 0.03 -0.11 0.01 2 6 0.25 0.05 -0.23 0.04 -0.12 0.02 -0.01 0.02 0.00 3 6 0.15 0.05 0.01 -0.01 0.05 0.00 0.04 -0.12 0.02 4 6 0.20 0.10 0.26 0.04 -0.12 0.02 -0.01 0.03 0.00 5 6 -0.24 -0.05 0.21 -0.03 0.09 -0.01 0.03 -0.10 0.01 6 7 -0.14 -0.04 -0.01 0.03 -0.11 0.01 -0.04 0.12 -0.02 7 1 -0.26 -0.09 -0.02 -0.17 0.52 -0.07 -0.11 0.35 -0.05 8 1 -0.25 -0.10 -0.16 -0.16 0.52 -0.07 -0.04 0.14 -0.02 9 1 0.32 0.10 -0.05 -0.06 0.20 -0.03 -0.19 0.61 -0.08 10 1 0.32 0.11 0.09 -0.05 0.17 -0.02 -0.18 0.57 -0.08 11 1 -0.29 -0.08 0.12 -0.15 0.47 -0.06 -0.03 0.10 -0.01 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 920.9069 987.4165 1016.9169 Red. masses -- 1.2433 1.3389 6.9777 Frc consts -- 0.6212 0.7691 4.2514 IR Inten -- 1.4792 1.4286 6.7656 Raman Activ -- 8.6487 2.9741 70.0949 Depolar (P) -- 0.2727 0.7500 0.3692 Depolar (U) -- 0.4285 0.8571 0.5393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.01 0.03 -0.11 0.01 0.18 0.07 0.11 2 6 -0.02 0.07 -0.01 -0.02 0.06 -0.01 0.31 0.08 -0.15 3 6 0.00 -0.02 0.00 -0.02 0.08 -0.01 0.01 -0.02 -0.20 4 6 0.02 -0.08 0.01 0.00 -0.01 0.00 -0.26 -0.11 -0.20 5 6 0.02 -0.05 0.01 0.02 -0.07 0.01 -0.19 -0.05 0.09 6 7 0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 0.04 0.37 7 1 -0.03 0.09 -0.01 0.15 -0.47 0.06 0.02 -0.03 -0.23 8 1 0.14 -0.45 0.06 -0.18 0.60 -0.09 0.15 0.08 0.19 9 1 0.15 -0.48 0.06 0.09 -0.28 0.04 0.30 0.07 -0.24 10 1 -0.18 0.56 -0.07 -0.02 0.06 -0.01 -0.26 -0.12 -0.26 11 1 -0.11 0.35 -0.05 -0.14 0.45 -0.06 -0.20 -0.04 0.14 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1032.6480 1055.7546 1056.1309 Red. masses -- 1.4276 4.8569 1.3732 Frc consts -- 0.8970 3.1896 0.9025 IR Inten -- 0.8697 8.9453 0.5502 Raman Activ -- 7.2495 8.2153 0.9782 Depolar (P) -- 0.1677 0.5029 0.4860 Depolar (U) -- 0.2872 0.6693 0.6541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.01 -0.16 -0.07 -0.19 -0.01 -0.01 -0.01 2 6 0.03 -0.09 0.01 0.07 -0.01 -0.08 -0.02 0.06 -0.01 3 6 -0.02 0.05 -0.01 -0.04 0.06 0.33 0.03 -0.10 0.04 4 6 -0.02 0.06 -0.01 -0.05 -0.05 -0.10 -0.04 0.10 -0.02 5 6 0.04 -0.11 0.02 0.19 0.05 -0.16 0.03 -0.05 0.00 6 7 0.00 0.01 0.00 -0.02 0.03 0.25 0.00 0.00 0.02 7 1 0.08 -0.27 0.03 0.04 -0.10 0.38 -0.18 0.58 -0.05 8 1 0.12 -0.38 0.06 0.02 -0.11 -0.42 -0.03 0.10 -0.05 9 1 -0.14 0.44 -0.06 -0.04 0.07 -0.26 0.11 -0.36 0.03 10 1 0.09 -0.27 0.04 0.03 0.11 -0.29 0.17 -0.53 0.05 11 1 -0.19 0.61 -0.08 0.13 -0.07 -0.35 -0.10 0.33 -0.07 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1086.2651 1092.9667 1199.5000 Red. masses -- 1.9039 1.8560 1.0837 Frc consts -- 1.3236 1.3063 0.9186 IR Inten -- 19.2839 1.2545 3.5544 Raman Activ -- 8.4930 4.7814 26.6740 Depolar (P) -- 0.4650 0.6653 0.5179 Depolar (U) -- 0.6348 0.7990 0.6824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 0.00 -0.08 -0.04 -0.11 0.00 0.00 0.00 2 6 0.14 0.05 0.01 -0.05 -0.01 0.07 -0.01 -0.01 -0.04 3 6 -0.02 -0.01 -0.05 0.10 0.03 -0.01 0.06 0.02 0.00 4 6 -0.11 -0.03 0.03 -0.09 -0.04 -0.07 -0.02 0.00 0.03 5 6 0.14 0.04 -0.03 -0.05 0.00 0.10 0.00 0.00 0.00 6 7 -0.02 -0.01 -0.06 0.10 0.03 -0.01 -0.02 -0.01 0.00 7 1 -0.12 -0.05 -0.07 0.56 0.18 0.02 0.63 0.21 0.05 8 1 -0.27 -0.05 0.20 0.10 -0.03 -0.35 -0.07 -0.01 0.09 9 1 0.31 0.15 0.40 0.09 0.10 0.46 -0.18 -0.12 -0.47 10 1 -0.43 -0.07 0.52 -0.02 -0.04 -0.21 -0.27 -0.03 0.43 11 1 0.20 0.07 0.05 0.08 0.08 0.41 -0.04 -0.02 -0.08 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1254.4216 1313.5080 1402.3782 Red. masses -- 1.2448 8.9782 1.2018 Frc consts -- 1.1541 9.1265 1.3925 IR Inten -- 4.2944 0.2371 4.2273 Raman Activ -- 166.1828 12.6863 13.7514 Depolar (P) -- 0.4485 0.3939 0.4170 Depolar (U) -- 0.6193 0.5652 0.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.04 -0.25 -0.04 0.29 -0.03 0.00 0.05 2 6 0.01 0.00 -0.04 -0.09 -0.06 -0.24 0.01 0.01 0.04 3 6 0.00 0.00 -0.01 0.25 0.08 0.01 0.08 0.02 0.00 4 6 0.00 -0.01 -0.04 -0.14 -0.02 0.22 0.01 0.00 -0.03 5 6 0.07 0.03 0.06 -0.19 -0.10 -0.32 -0.01 -0.01 -0.04 6 7 0.01 0.00 -0.02 0.41 0.13 0.03 -0.05 -0.02 -0.01 7 1 0.01 0.00 -0.01 -0.43 -0.14 -0.04 -0.34 -0.11 -0.03 8 1 -0.37 -0.06 0.42 -0.15 -0.02 0.17 0.35 0.05 -0.45 9 1 -0.13 -0.09 -0.38 0.03 0.01 0.05 -0.12 -0.08 -0.30 10 1 0.23 0.02 -0.40 0.03 0.00 -0.06 -0.16 -0.02 0.24 11 1 0.26 0.14 0.44 -0.11 -0.05 -0.18 0.25 0.15 0.50 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.1624 1511.4800 1612.6234 Red. masses -- 2.0445 1.7850 5.2744 Frc consts -- 2.6285 2.4027 8.0815 IR Inten -- 39.0767 3.8955 0.5101 Raman Activ -- 100.6507 5.5291 32.8472 Depolar (P) -- 0.3218 0.1794 0.5974 Depolar (U) -- 0.4870 0.3042 0.7480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.11 0.10 0.02 -0.07 0.16 0.04 -0.07 2 6 0.00 -0.02 -0.15 -0.08 -0.04 -0.09 -0.19 -0.07 -0.10 3 6 -0.06 -0.02 -0.01 0.00 0.01 0.08 0.39 0.13 0.03 4 6 -0.04 0.01 0.15 0.09 0.02 -0.07 -0.22 -0.06 0.06 5 6 0.06 0.01 -0.09 -0.07 -0.03 -0.08 0.15 0.06 0.11 6 7 -0.12 -0.04 -0.01 -0.02 0.00 0.07 -0.18 -0.06 -0.02 7 1 0.49 0.16 0.03 -0.02 0.01 0.10 -0.54 -0.18 -0.04 8 1 0.33 0.07 -0.25 -0.26 -0.02 0.42 -0.07 0.01 0.24 9 1 0.20 0.10 0.29 0.10 0.08 0.40 -0.11 -0.01 0.20 10 1 0.27 0.05 -0.30 -0.17 -0.01 0.36 -0.07 -0.05 -0.23 11 1 0.26 0.12 0.27 0.22 0.14 0.52 -0.06 -0.07 -0.34 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1636.2804 3196.2094 3214.8001 Red. masses -- 5.0570 1.0960 1.0886 Frc consts -- 7.9774 6.5967 6.6288 IR Inten -- 38.0821 16.4033 2.5737 Raman Activ -- 51.0794 144.0053 49.7773 Depolar (P) -- 0.1775 0.7482 0.7175 Depolar (U) -- 0.3015 0.8559 0.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.26 0.00 0.00 0.00 0.02 0.01 0.01 2 6 0.04 0.05 0.29 0.00 0.00 0.00 -0.04 -0.01 0.02 3 6 0.03 -0.01 -0.15 0.00 0.00 0.00 0.01 -0.01 -0.07 4 6 -0.11 0.00 0.28 0.01 0.00 0.00 0.02 0.01 0.02 5 6 -0.04 -0.05 -0.27 -0.08 -0.02 0.04 0.01 0.00 -0.01 6 7 -0.02 0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 -0.18 -0.01 0.01 0.05 -0.08 0.08 0.77 8 1 -0.31 -0.07 0.24 0.03 0.01 0.02 -0.19 -0.08 -0.15 9 1 -0.21 -0.11 -0.29 0.02 0.00 -0.01 0.43 0.11 -0.20 10 1 0.25 0.04 -0.26 -0.14 -0.06 -0.09 -0.23 -0.09 -0.16 11 1 0.26 0.12 0.29 0.83 0.20 -0.47 -0.08 -0.02 0.04 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3227.2723 3240.2231 3250.2095 Red. masses -- 1.0920 1.0967 1.1021 Frc consts -- 6.7013 6.7838 6.8597 IR Inten -- 1.6998 5.0377 19.6040 Raman Activ -- 32.9486 19.8936 240.0019 Depolar (P) -- 0.4803 0.4929 0.2087 Depolar (U) -- 0.6489 0.6603 0.3453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.04 -0.03 -0.01 -0.02 -0.03 -0.01 -0.03 2 6 0.04 0.01 -0.01 -0.03 -0.01 0.02 -0.05 -0.01 0.02 3 6 0.00 0.00 -0.04 0.01 0.00 -0.02 0.00 0.00 0.04 4 6 0.02 0.01 0.01 -0.06 -0.02 -0.04 0.03 0.01 0.02 5 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.04 0.40 -0.03 0.02 0.21 0.04 -0.04 -0.41 8 1 0.54 0.23 0.43 0.31 0.13 0.26 0.34 0.14 0.28 9 1 -0.41 -0.10 0.18 0.32 0.08 -0.15 0.57 0.15 -0.26 10 1 -0.22 -0.09 -0.15 0.62 0.25 0.41 -0.34 -0.14 -0.22 11 1 -0.08 -0.02 0.04 0.09 0.02 -0.05 -0.07 -0.02 0.04 12 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 47 and mass 106.90509 Atom 13 has atomic number 47 and mass 106.90509 Atom 14 has atomic number 47 and mass 106.90509 Atom 15 has atomic number 47 and mass 106.90509 Atom 16 has atomic number 47 and mass 106.90509 Atom 17 has atomic number 47 and mass 106.90509 Atom 18 has atomic number 47 and mass 106.90509 Molecular mass: 827.37783 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X 0.90567 -0.38908 0.16843 Y 0.05350 0.49897 0.86497 Z 0.42059 0.77436 -0.47272 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00641 0.00368 0.00270 Rotational constants (GHZ): 0.13348 0.07678 0.05636 Zero-point vibrational energy 245637.6 (Joules/Mol) 58.70878 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 10.21 14.20 23.21 28.39 34.56 (Kelvin) 38.46 41.03 50.10 50.71 83.11 86.46 112.57 123.45 134.58 149.54 168.74 189.42 201.87 227.19 261.11 289.31 574.14 631.49 932.45 958.35 1054.92 1130.48 1324.98 1420.67 1463.11 1485.75 1518.99 1519.54 1562.89 1572.53 1725.81 1804.83 1889.84 2017.71 2125.30 2174.68 2320.20 2354.24 4598.63 4625.37 4643.32 4661.95 4676.32 Zero-point correction= 0.093558 (Hartree/Particle) Thermal correction to Energy= 0.114261 Thermal correction to Enthalpy= 0.115205 Thermal correction to Gibbs Free Energy= 0.025849 Sum of electronic and zero-point Energies= -1268.747704 Sum of electronic and thermal Energies= -1268.727002 Sum of electronic and thermal Enthalpies= -1268.726057 Sum of electronic and thermal Free Energies= -1268.815414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.700 56.746 188.066 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 46.017 Rotational 0.889 2.981 37.562 Vibrational 69.922 50.784 103.109 Vibration 1 0.593 1.987 8.693 Vibration 2 0.593 1.987 8.037 Vibration 3 0.593 1.986 7.061 Vibration 4 0.593 1.986 6.661 Vibration 5 0.593 1.985 6.271 Vibration 6 0.593 1.984 6.058 Vibration 7 0.593 1.984 5.930 Vibration 8 0.594 1.983 5.534 Vibration 9 0.594 1.982 5.510 Vibration 10 0.596 1.974 4.532 Vibration 11 0.597 1.973 4.454 Vibration 12 0.600 1.964 3.935 Vibration 13 0.601 1.959 3.754 Vibration 14 0.603 1.954 3.585 Vibration 15 0.605 1.946 3.379 Vibration 16 0.608 1.935 3.145 Vibration 17 0.612 1.922 2.922 Vibration 18 0.615 1.913 2.800 Vibration 19 0.621 1.894 2.575 Vibration 20 0.630 1.865 2.313 Vibration 21 0.638 1.838 2.123 Vibration 22 0.765 1.472 0.966 Vibration 23 0.799 1.385 0.830 Q Log10(Q) Ln(Q) Total Bot 0.128937D-11 -11.889623 -27.376868 Total V=0 0.139369D+32 31.144165 71.712090 Vib (Bot) 0.190844D-28 -28.719323 -66.128684 Vib (Bot) 1 0.292070D+02 1.465486 3.374407 Vib (Bot) 2 0.209972D+02 1.322162 3.044390 Vib (Bot) 3 0.128445D+02 1.108718 2.552917 Vib (Bot) 4 0.104973D+02 1.021079 2.351122 Vib (Bot) 5 0.862205D+01 0.935610 2.154323 Vib (Bot) 6 0.774634D+01 0.889097 2.047221 Vib (Bot) 7 0.726084D+01 0.860987 1.982495 Vib (Bot) 8 0.594362D+01 0.774051 1.782318 Vib (Bot) 9 0.587194D+01 0.768782 1.770186 Vib (Bot) 10 0.357576D+01 0.553368 1.274177 Vib (Bot) 11 0.343632D+01 0.536093 1.234400 Vib (Bot) 12 0.263295D+01 0.420443 0.968106 Vib (Bot) 13 0.239791D+01 0.379834 0.874599 Vib (Bot) 14 0.219678D+01 0.341786 0.786991 Vib (Bot) 15 0.197306D+01 0.295141 0.679586 Vib (Bot) 16 0.174356D+01 0.241436 0.555927 Vib (Bot) 17 0.154781D+01 0.189719 0.436843 Vib (Bot) 18 0.144909D+01 0.161094 0.370933 Vib (Bot) 19 0.128109D+01 0.107580 0.247713 Vib (Bot) 20 0.110616D+01 0.043819 0.100897 Vib (Bot) 21 0.991207D+00 -0.003835 -0.008831 Vib (Bot) 22 0.446967D+00 -0.349725 -0.805271 Vib (Bot) 23 0.394206D+00 -0.404277 -0.930882 Vib (V=0) 0.206284D+15 14.314465 32.960274 Vib (V=0) 1 0.297112D+02 1.472921 3.391526 Vib (V=0) 2 0.215032D+02 1.332502 3.068200 Vib (V=0) 3 0.133542D+02 1.125619 2.591834 Vib (V=0) 4 0.110092D+02 1.041757 2.398735 Vib (V=0) 5 0.913653D+01 0.960781 2.212281 Vib (V=0) 6 0.826246D+01 0.917110 2.111723 Vib (V=0) 7 0.777803D+01 0.890870 2.051303 Vib (V=0) 8 0.646461D+01 0.810543 1.866343 Vib (V=0) 9 0.639319D+01 0.805718 1.855234 Vib (V=0) 10 0.411055D+01 0.613900 1.413556 Vib (V=0) 11 0.397250D+01 0.599064 1.379396 Vib (V=0) 12 0.318001D+01 0.502428 1.156884 Vib (V=0) 13 0.294949D+01 0.469747 1.081632 Vib (V=0) 14 0.275296D+01 0.439800 1.012676 Vib (V=0) 15 0.253543D+01 0.404052 0.930363 Vib (V=0) 16 0.231383D+01 0.364332 0.838905 Vib (V=0) 17 0.212657D+01 0.327679 0.754510 Vib (V=0) 18 0.203292D+01 0.308121 0.709474 Vib (V=0) 19 0.187521D+01 0.273049 0.628720 Vib (V=0) 20 0.171392D+01 0.233990 0.538782 Vib (V=0) 21 0.161018D+01 0.206874 0.476344 Vib (V=0) 22 0.117066D+01 0.068429 0.157564 Vib (V=0) 23 0.113671D+01 0.055649 0.128137 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.935429D+09 8.971011 20.656516 Rotational 0.361126D+08 7.557659 17.402153 p7Ag_D.wfn IR Spectrum 33333 11 1 1 1 1 1 1 111111 22221 66 5 4 4 3 2 1 0000009 9 7 7 66 432111111 54219 31 1 7 0 1 5 9 9855318 2 8 3 64 3908543109876533222211 00756 63 1 7 2 4 4 9 3666377 1 6 3 68 99118027446808559740607 XXXXX XX X X X X X X XXXXXXX X X X XX XXXXXXXXXXXXXXXXX XXXXX XX X X X X X X X X X X X X X XX XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X p7Ag_D.wfn Raman Spectrum 33333 11 1 1 1 1 1 1 111111 22221 66 5 4 4 3 2 1 0000009 9 7 7 66 432111111 54219 31 1 7 0 1 5 9 9855318 2 8 3 64 3908543109876533222211 00756 63 1 7 2 4 4 9 3666377 1 6 3 68 99118027446808559740607 XXXXX XX X X X X X X XXXXXXX X X X XX XXXXXXXXXXXXXXXXXXXXXXX X XXX XX X X X XX X X X XX X X X X XX X X X X X XX X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002251 -0.000004286 -0.000003441 2 6 -0.000003373 -0.000000023 -0.000003358 3 6 -0.000004090 0.000007235 -0.000002582 4 6 -0.000005646 0.000008153 -0.000001650 5 6 -0.000001638 0.000002009 -0.000000306 6 7 0.000002349 -0.000002153 -0.000000670 7 1 -0.000007199 0.000010121 -0.000002904 8 1 0.000001943 -0.000009922 -0.000002998 9 1 -0.000002665 -0.000001708 -0.000003104 10 1 -0.000007272 0.000013914 -0.000001477 11 1 -0.000003723 0.000006201 -0.000001258 12 47 0.000004510 -0.000011195 0.000004001 13 47 0.000005570 -0.000024824 -0.000005005 14 47 0.000012019 -0.000018336 -0.000002611 15 47 0.000005950 -0.000003064 0.000011195 16 47 0.000013600 0.000002035 0.000013293 17 47 -0.000001157 0.000007114 0.000002534 18 47 -0.000006928 0.000018727 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024824 RMS 0.000007653 Leave Link 716 at Wed Jul 16 06:49:46 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005039 RMS 0.000001330 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. Eigenvalues --- 0.00004 0.00038 0.00107 0.00206 0.00351 Eigenvalues --- 0.00429 0.00528 0.00665 0.00880 0.01477 Eigenvalues --- 0.01510 0.01612 0.01774 0.01797 0.02355 Eigenvalues --- 0.02461 0.02546 0.02600 0.02626 0.02793 Eigenvalues --- 0.02878 0.03166 0.03325 0.03665 0.03736 Eigenvalues --- 0.05194 0.05632 0.05912 0.10004 0.11022 Eigenvalues --- 0.11809 0.12359 0.13167 0.13881 0.19415 Eigenvalues --- 0.20828 0.21182 0.29512 0.35877 0.36575 Eigenvalues --- 0.36777 0.36884 0.36961 0.41220 0.41613 Eigenvalues --- 0.48094 0.49508 0.519671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 76.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027042 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65123 0.00000 0.00000 0.00000 0.00000 2.65123 R2 2.57500 0.00000 0.00000 0.00000 0.00000 2.57500 R3 2.05072 0.00000 0.00000 0.00000 0.00000 2.05072 R4 2.66206 0.00000 0.00000 0.00000 0.00000 2.66206 R5 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R6 2.65751 0.00000 0.00000 0.00000 0.00000 2.65751 R7 2.05330 0.00000 0.00000 0.00000 0.00000 2.05330 R8 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R9 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R10 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R11 2.05408 0.00000 0.00000 0.00000 0.00000 2.05407 R12 4.26415 0.00000 0.00000 0.00001 0.00001 4.26416 R13 5.39940 0.00000 0.00000 0.00001 0.00001 5.39941 R14 5.11076 0.00000 0.00000 0.00013 0.00013 5.11088 R15 5.57801 0.00000 0.00000 -0.00028 -0.00028 5.57774 R16 5.30126 0.00000 0.00000 -0.00002 -0.00002 5.30124 R17 5.28955 0.00000 0.00000 -0.00003 -0.00003 5.28952 R18 5.16524 0.00000 0.00000 0.00002 0.00002 5.16526 R19 5.47607 0.00000 0.00000 -0.00021 -0.00021 5.47586 R20 5.29675 0.00000 0.00000 0.00017 0.00017 5.29692 R21 5.02741 0.00001 0.00000 0.00008 0.00008 5.02749 A1 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A2 2.11682 0.00000 0.00000 0.00001 0.00001 2.11683 A3 2.03467 0.00000 0.00000 0.00000 0.00000 2.03466 A4 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A5 2.08956 0.00000 0.00000 0.00000 0.00000 2.08956 A6 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A7 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A8 2.10343 0.00000 0.00000 0.00000 0.00000 2.10342 A9 2.10495 0.00000 0.00000 0.00000 0.00000 2.10495 A10 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A11 2.12566 0.00000 0.00000 -0.00001 -0.00001 2.12565 A12 2.07903 0.00000 0.00000 0.00001 0.00001 2.07903 A13 2.12871 0.00000 0.00000 0.00000 0.00000 2.12871 A14 2.10563 0.00000 0.00000 0.00001 0.00001 2.10564 A15 2.04884 0.00000 0.00000 -0.00001 -0.00001 2.04883 A16 2.07720 0.00000 0.00000 0.00001 0.00001 2.07721 A17 2.10460 0.00000 0.00000 -0.00005 -0.00005 2.10456 A18 2.10113 0.00000 0.00000 0.00004 0.00004 2.10117 A19 2.12000 0.00000 0.00000 0.00000 0.00000 2.12000 A20 3.07140 0.00000 0.00000 0.00017 0.00017 3.07157 A21 2.07359 0.00000 0.00000 -0.00001 -0.00001 2.07358 A22 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A23 2.22147 0.00000 0.00000 -0.00008 -0.00008 2.22139 A24 2.54752 0.00000 0.00000 0.00019 0.00019 2.54771 A25 1.73557 0.00000 0.00000 0.00009 0.00009 1.73566 A26 2.70753 0.00000 0.00000 -0.00014 -0.00014 2.70739 A27 2.48542 0.00000 0.00000 -0.00011 -0.00011 2.48531 A28 2.43102 0.00000 0.00000 0.00000 0.00000 2.43102 A29 2.85134 0.00000 0.00000 -0.00001 -0.00001 2.85133 D1 0.00176 0.00000 0.00000 0.00000 0.00000 0.00175 D2 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D3 -3.13713 0.00000 0.00000 -0.00001 -0.00001 -3.13714 D4 0.00361 0.00000 0.00000 -0.00001 -0.00001 0.00361 D5 -0.00285 0.00000 0.00000 -0.00001 -0.00001 -0.00286 D6 3.11490 0.00000 0.00000 0.00001 0.00001 3.11491 D7 3.13615 0.00000 0.00000 -0.00001 -0.00001 3.13615 D8 -0.02928 0.00000 0.00000 0.00001 0.00001 -0.02927 D9 0.00075 0.00000 0.00000 0.00001 0.00001 0.00076 D10 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D11 -3.13998 0.00000 0.00000 0.00001 0.00001 -3.13997 D12 0.00140 0.00000 0.00000 0.00001 0.00001 0.00141 D13 -0.00207 0.00000 0.00000 -0.00001 -0.00001 -0.00208 D14 -3.14138 0.00000 0.00000 -0.00002 -0.00002 -3.14140 D15 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D16 0.00042 0.00000 0.00000 -0.00002 -0.00002 0.00041 D17 0.00101 0.00000 0.00000 -0.00001 -0.00001 0.00100 D18 -3.13998 0.00000 0.00000 -0.00006 -0.00006 -3.14004 D19 3.14038 0.00000 0.00000 0.00001 0.00001 3.14039 D20 -0.00061 0.00000 0.00000 -0.00004 -0.00004 -0.00065 D21 0.00144 0.00000 0.00000 0.00001 0.00001 0.00146 D22 -3.11636 0.00000 0.00000 0.00000 0.00000 -3.11636 D23 -3.14073 0.00000 0.00000 0.00006 0.00006 -3.14067 D24 0.02465 0.00000 0.00000 0.00005 0.00005 0.02470 D25 0.59630 0.00000 0.00000 -0.00039 -0.00039 0.59591 D26 -1.46961 0.00000 0.00000 -0.00156 -0.00156 -1.47118 D27 -2.48481 0.00000 0.00000 -0.00025 -0.00025 -2.48507 D28 -2.56946 0.00000 0.00000 -0.00038 -0.00038 -2.56983 D29 1.64781 0.00000 0.00000 -0.00155 -0.00155 1.64627 D30 0.63261 0.00000 0.00000 -0.00024 -0.00024 0.63237 D31 0.22499 0.00000 0.00000 0.00001 0.00001 0.22500 D32 -0.61186 0.00000 0.00000 -0.00007 -0.00007 -0.61193 D33 -2.85726 0.00000 0.00000 0.00015 0.00015 -2.85711 D34 2.58908 0.00000 0.00000 0.00006 0.00006 2.58914 D35 2.75628 0.00000 0.00000 0.00014 0.00014 2.75642 D36 -0.97615 0.00000 0.00000 -0.00091 -0.00091 -0.97706 D37 -0.46691 0.00000 0.00000 0.00015 0.00015 -0.46676 D38 0.31081 0.00000 0.00000 0.00054 0.00054 0.31134 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-3.776775D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.403 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3626 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4087 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4045 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3617 -DE/DX = 0.0 ! ! R11 R(5,11) 1.087 -DE/DX = 0.0 ! ! R12 R(6,12) 2.2565 -DE/DX = 0.0 ! ! R13 R(12,13) 2.8572 -DE/DX = 0.0 ! ! R14 R(12,14) 2.7045 -DE/DX = 0.0 ! ! R15 R(12,15) 2.9518 -DE/DX = 0.0 ! ! R16 R(13,14) 2.8053 -DE/DX = 0.0 ! ! R17 R(14,15) 2.7991 -DE/DX = 0.0 ! ! R18 R(15,16) 2.7333 -DE/DX = 0.0 ! ! R19 R(15,17) 2.8978 -DE/DX = 0.0 ! ! R20 R(16,17) 2.8029 -DE/DX = 0.0 ! ! R21 R(17,18) 2.6604 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1371 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.2849 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.5778 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.9145 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7231 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.3624 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8777 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5174 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.6049 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.0892 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.7912 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.1195 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.9663 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.6437 -DE/DX = 0.0 ! ! A15 A(6,5,11) 117.39 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.015 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.5848 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.386 -DE/DX = 0.0 ! ! A19 A(6,12,13) 121.4669 -DE/DX = 0.0 ! ! A20 A(6,12,14) 175.9784 -DE/DX = 0.0 ! ! A21 A(6,12,15) 118.8078 -DE/DX = 0.0 ! ! A22 A(13,12,15) 119.6351 -DE/DX = 0.0 ! ! A23 A(13,14,15) 127.2806 -DE/DX = 0.0 ! ! A24 A(12,15,16) 145.9622 -DE/DX = 0.0 ! ! A25 A(12,15,17) 99.441 -DE/DX = 0.0 ! ! A26 A(14,15,16) 155.1299 -DE/DX = 0.0 ! ! A27 A(14,15,17) 142.4038 -DE/DX = 0.0 ! ! A28 A(15,17,18) 139.2872 -DE/DX = 0.0 ! ! A29 A(16,17,18) 163.3698 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1006 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.948 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.7443 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2071 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1633 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 178.4708 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6884 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -1.6775 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0429 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -179.969 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9076 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0804 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1185 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9877 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 179.8934 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 0.0243 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0578 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9078 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9305 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0352 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0827 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -178.5542 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.9506 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 1.4125 -DE/DX = 0.0 ! ! D25 D(1,6,12,13) 34.1657 -DE/DX = 0.0 ! ! D26 D(1,6,12,14) -84.2026 -DE/DX = 0.0 ! ! D27 D(1,6,12,15) -142.3693 -DE/DX = 0.0 ! ! D28 D(5,6,12,13) -147.219 -DE/DX = 0.0 ! ! D29 D(5,6,12,14) 94.4128 -DE/DX = 0.0 ! ! D30 D(5,6,12,15) 36.246 -DE/DX = 0.0 ! ! D31 D(6,12,15,16) 12.8909 -DE/DX = 0.0 ! ! D32 D(6,12,15,17) -35.0568 -DE/DX = 0.0 ! ! D33 D(13,12,15,16) -163.7089 -DE/DX = 0.0 ! ! D34 D(13,12,15,17) 148.3433 -DE/DX = 0.0 ! ! D35 D(13,14,15,16) 157.9231 -DE/DX = 0.0 ! ! D36 D(13,14,15,17) -55.9292 -DE/DX = 0.0 ! ! D37 D(12,15,17,18) -26.7523 -DE/DX = 0.0 ! ! D38 D(14,15,17,18) 17.8079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 16 06:49:57 2008, MaxMem= 1009254400 cpu: 0.8 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A055\Freq\UB3LYP\LANL2DZ\C5H5Ag7N1(2)\VASILIY.ZNAMENSKIY\16-J ul-2008\0\\#P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2D Z Freq\\p7Ag_D.wfn\\0,2\C,0.9906506272,0.1861791801,-0.2962553781\C,0. 8076474574,0.3124505482,1.0889873233\C,1.8839266352,0.7596462369,1.880 2396271\C,3.1057207578,1.065431291,1.2546399289\C,3.2169483889,0.91374 55196,-0.1371676698\N,2.176045645,0.4801176093,-0.9005723154\H,1.77112 2685,0.8664348083,2.9556380083\H,0.1866447197,-0.150851749,-0.94249659 51\H,-0.1534452923,0.0666537152,1.5294738856\H,3.9655101398,1.41341833 26,1.8184438817\H,4.1498376107,1.1413763315,-0.6464860262\Ag,2.4282378 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116,-0.00000711,-0.00000253,0.00000693,-0.00001873,-0.00000034\\\@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 3 hours 43 minutes 53.5 seconds. File lengths (MBytes): RWF= 314 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 16 06:50:08 2008.