Entering Gaussian System, Link 0=g03 Input=pyridine2AgD.gjf Output=pyridine2AgD.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-27347.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 27348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevD.01 13-Oct-2005 14-Jan-2008 ****************************************** %chk=pyridine2AgD.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- # B3LYP/LANL2DZ opt(VeryTight) Freq=Raman SCF=Tight Int=FineGrid nosym m ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- pyridine2Ag ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.40509 C 1.23287 0. 2.0845 C 2.42344 0. 1.33344 C 2.34043 0. -0.06907 N 1.14977 0. -0.72635 H 1.26505 0. 3.17059 H -0.92743 0. -0.56405 H -0.94176 0. 1.94496 H 3.39549 0. 1.81666 H 3.2328 0. -0.6871 Ag 1.08597 0. -3.05578 Ag 1.00201 0. -5.66887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 estimate D2E/DX2 ! ! R2 R(1,6) 1.36 estimate D2E/DX2 ! ! R3 R(1,8) 1.0855 estimate D2E/DX2 ! ! R4 R(2,3) 1.4077 estimate D2E/DX2 ! ! R5 R(2,9) 1.0855 estimate D2E/DX2 ! ! R6 R(3,4) 1.4077 estimate D2E/DX2 ! ! R7 R(3,7) 1.0866 estimate D2E/DX2 ! ! R8 R(4,5) 1.405 estimate D2E/DX2 ! ! R9 R(4,10) 1.0855 estimate D2E/DX2 ! ! R10 R(5,6) 1.36 estimate D2E/DX2 ! ! R11 R(5,11) 1.0855 estimate D2E/DX2 ! ! R12 R(6,12) 2.3303 estimate D2E/DX2 ! ! R13 R(12,13) 2.6144 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.282 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.3077 estimate D2E/DX2 ! ! A3 A(6,1,8) 116.4104 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8583 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8237 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.318 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.8963 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.5555 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5482 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.8583 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.3221 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.8196 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.287 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.3182 estimate D2E/DX2 ! ! A15 A(6,5,11) 116.3948 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.8182 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.7131 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.4687 estimate D2E/DX2 ! ! A19 L(6,12,13,1,-1) 179.7286 estimate D2E/DX2 ! ! A20 L(6,12,13,1,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(7,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.405094 3 6 0 1.232868 0.000000 2.084503 4 6 0 2.423438 0.000000 1.333442 5 6 0 2.340429 0.000000 -0.069067 6 7 0 1.149765 0.000000 -0.726345 7 1 0 1.265049 0.000000 3.170590 8 1 0 -0.927426 0.000000 -0.564054 9 1 0 -0.941762 0.000000 1.944963 10 1 0 3.395486 0.000000 1.816657 11 1 0 3.232797 0.000000 -0.687095 12 47 0 1.085965 0.000000 -3.055784 13 47 0 1.002006 0.000000 -5.668871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405094 0.000000 3 C 2.421800 1.407679 0.000000 4 C 2.766066 2.424497 1.407675 0.000000 5 C 2.341448 2.766000 2.421684 1.404963 0.000000 6 N 1.359977 2.421775 2.812076 2.421769 1.360035 7 H 3.413648 2.171940 1.086564 2.171860 3.413476 8 H 1.085484 2.176617 3.417854 3.850816 3.305131 9 H 2.160971 1.085529 2.179102 3.420311 3.850856 10 H 3.850918 3.420338 2.179142 1.085529 2.160810 11 H 3.305008 3.850744 3.417817 2.176610 1.085486 12 Ag 3.243013 4.591160 5.142386 4.588479 3.239469 13 Ag 5.756745 7.144578 7.756810 7.145128 5.757533 6 7 8 9 10 6 N 0.000000 7 H 3.898640 0.000000 8 H 2.083521 4.330648 0.000000 9 H 3.392694 2.524317 2.509058 0.000000 10 H 3.392657 2.524262 4.935114 4.339145 0.000000 11 H 2.083402 4.330562 4.162042 4.935045 2.509032 12 Ag 2.330313 6.228949 3.203508 5.396216 5.392084 13 Ag 4.944734 8.843374 5.457276 7.858034 7.858872 11 12 13 11 H 0.000000 12 Ag 3.196807 0.000000 13 Ag 5.458436 2.614435 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N Framework group CS[SG(C5H5Ag2N)] Deg. of freedom 23 Full point group CS Rotational constants (GHZ): 5.8504670 0.2641688 0.2527560 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Defaulting to unpruned grid for atomic number 47. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -539.836976110 A.U. after 14 cycles Convg = 0.9759D-08 -V/T = 2.5221 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39065 -10.27067 -10.27064 -10.25357 -10.24443 Alpha occ. eigenvalues -- -10.24441 -3.56965 -3.54976 -2.20971 -2.20791 Alpha occ. eigenvalues -- -2.20726 -2.19083 -2.18657 -2.18652 -0.99149 Alpha occ. eigenvalues -- -0.84456 -0.80562 -0.67293 -0.66811 -0.56928 Alpha occ. eigenvalues -- -0.52216 -0.50931 -0.47332 -0.45063 -0.43803 Alpha occ. eigenvalues -- -0.40615 -0.35446 -0.33265 -0.30686 -0.30440 Alpha occ. eigenvalues -- -0.30254 -0.29559 -0.29517 -0.29361 -0.27333 Alpha occ. eigenvalues -- -0.27333 -0.26916 -0.26800 -0.25258 -0.16495 Alpha virt. eigenvalues -- -0.07288 -0.05481 -0.04168 -0.00589 -0.00132 Alpha virt. eigenvalues -- 0.02557 0.03674 0.04186 0.05084 0.08758 Alpha virt. eigenvalues -- 0.09837 0.11052 0.11299 0.11473 0.12780 Alpha virt. eigenvalues -- 0.12823 0.15345 0.15851 0.16255 0.19052 Alpha virt. eigenvalues -- 0.21626 0.22645 0.24744 0.26204 0.27081 Alpha virt. eigenvalues -- 0.28305 0.32033 0.32085 0.34257 0.34409 Alpha virt. eigenvalues -- 0.35978 0.36831 0.38616 0.39791 0.40549 Alpha virt. eigenvalues -- 0.41890 0.43713 0.47542 0.54586 0.57134 Alpha virt. eigenvalues -- 0.57402 0.58162 0.58280 0.58435 0.61850 Alpha virt. eigenvalues -- 0.65599 0.65783 0.66628 0.67623 0.68038 Alpha virt. eigenvalues -- 0.72639 0.73504 0.80940 0.84794 0.87216 Alpha virt. eigenvalues -- 1.00067 1.02769 1.06099 1.06547 1.08820 Alpha virt. eigenvalues -- 1.12242 1.17095 1.18519 1.28760 1.37074 Alpha virt. eigenvalues -- 1.48818 1.68334 2.39949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269728 0.451253 -0.076947 -0.023737 -0.199344 0.451198 2 C 0.451253 5.079301 0.524043 -0.055840 -0.023857 -0.045524 3 C -0.076947 0.524043 5.005792 0.523991 -0.076904 -0.033733 4 C -0.023737 -0.055840 0.523991 5.079780 0.450955 -0.045534 5 C -0.199344 -0.023857 -0.076904 0.450955 5.269748 0.450437 6 N 0.451198 -0.045524 -0.033733 -0.045534 0.450437 6.375967 7 H 0.004184 -0.024667 0.325272 -0.024675 0.004182 -0.000166 8 H 0.334877 -0.043392 0.005023 -0.001095 0.005918 -0.025411 9 H -0.019357 0.315269 -0.016020 0.004562 0.000825 0.003514 10 H 0.000820 0.004563 -0.016064 0.315255 -0.019296 0.003508 11 H 0.005892 -0.001090 0.005020 -0.043450 0.334975 -0.025540 12 Ag -0.003438 -0.000919 -0.002452 -0.000926 -0.003409 0.058577 13 Ag -0.000385 -0.000147 -0.000064 -0.000146 -0.000450 -0.006114 7 8 9 10 11 12 1 C 0.004184 0.334877 -0.019357 0.000820 0.005892 -0.003438 2 C -0.024667 -0.043392 0.315269 0.004563 -0.001090 -0.000919 3 C 0.325272 0.005023 -0.016020 -0.016064 0.005020 -0.002452 4 C -0.024675 -0.001095 0.004562 0.315255 -0.043450 -0.000926 5 C 0.004182 0.005918 0.000825 -0.019296 0.334975 -0.003409 6 N -0.000166 -0.025411 0.003514 0.003508 -0.025540 0.058577 7 H 0.474241 -0.000066 -0.001625 -0.001623 -0.000066 0.000251 8 H -0.000066 0.465182 0.001537 0.000003 -0.000076 0.002289 9 H -0.001625 0.001537 0.471105 -0.000082 0.000003 0.000952 10 H -0.001623 0.000003 -0.000082 0.471114 0.001537 0.000959 11 H -0.000066 -0.000076 0.000003 0.001537 0.465362 0.002333 12 Ag 0.000251 0.002289 0.000952 0.000959 0.002333 18.685062 13 Ag 0.000000 0.000307 0.000027 0.000028 0.000324 0.267121 13 1 C -0.000385 2 C -0.000147 3 C -0.000064 4 C -0.000146 5 C -0.000450 6 N -0.006114 7 H 0.000000 8 H 0.000307 9 H 0.000027 10 H 0.000028 11 H 0.000324 12 Ag 0.267121 13 Ag 18.891319 Mulliken atomic charges: 1 1 C -0.194743 2 C -0.178991 3 C -0.166955 4 C -0.179140 5 C -0.193780 6 N -0.161180 7 H 0.244758 8 H 0.254904 9 H 0.239291 10 H 0.239279 11 H 0.254775 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060161 2 C 0.060299 3 C 0.077803 4 C 0.060139 5 C 0.060995 6 N -0.161180 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3792.5005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2267 Y= 0.0000 Z= 7.7501 Tot= 7.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2067 YY= -79.8948 ZZ= -94.3770 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6195 YY= 0.9314 ZZ= -13.5509 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -226.1205 YYY= 0.0000 ZZZ= 574.0568 XYY= -88.9521 XXY= 0.0000 XXZ= 174.5838 XZZ= -103.5915 YZZ= 0.0000 YYZ= 158.8114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.3223 YYYY= -103.8602 ZZZZ= -5726.1877 XXXY= 0.0000 XXXZ= 512.4424 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 592.8465 ZZZY= 0.0000 XXYY= -179.1528 XXZZ= -1110.3233 YYZZ= -981.8613 XXYZ= 0.0000 YYXZ= 159.4759 ZZXY= 0.0000 N-N= 4.613492166522D+02 E-N=-2.125509819308D+03 KE= 3.546728228007D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000241 0.000000000 -0.000002180 2 6 -0.000002366 0.000000000 -0.000003608 3 6 -0.000004200 0.000000000 0.000000752 4 6 -0.000002655 0.000000000 0.000003359 5 6 0.000000475 0.000000000 0.000002007 6 7 0.000001466 0.000000000 0.000000310 7 1 -0.000006642 0.000000000 -0.000000224 8 1 0.000001499 0.000000000 -0.000004472 9 1 -0.000004592 0.000000000 -0.000004193 10 1 -0.000003985 0.000000000 0.000004595 11 1 0.000001732 0.000000000 0.000004401 12 47 0.000006658 0.000000000 -0.000000327 13 47 0.000012370 0.000000000 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012370 RMS 0.000003315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000672 RMS 0.000000164 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01987 0.01996 0.02004 0.02007 0.02058 Eigenvalues --- 0.02106 0.02125 0.02178 0.02221 0.08349 Eigenvalues --- 0.10230 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23497 0.25000 Eigenvalues --- 0.25000 0.25000 0.35213 0.35334 0.35334 Eigenvalues --- 0.35340 0.35340 0.40950 0.41948 0.44466 Eigenvalues --- 0.44797 0.50924 0.522811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R2 2.56998 0.00000 0.00000 0.00000 0.00000 2.56998 R3 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R4 2.66013 0.00000 0.00000 0.00000 0.00000 2.66013 R5 2.05135 0.00000 0.00000 0.00000 0.00000 2.05136 R6 2.66012 0.00000 0.00000 0.00000 0.00000 2.66012 R7 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R8 2.65500 0.00000 0.00000 0.00000 0.00000 2.65500 R9 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 R10 2.57009 0.00000 0.00000 0.00000 0.00000 2.57009 R11 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R12 4.40365 0.00000 0.00000 0.00000 0.00000 4.40365 R13 4.94057 0.00000 0.00000 0.00000 0.00000 4.94057 A1 2.13422 0.00000 0.00000 0.00000 0.00000 2.13422 A2 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A3 2.03174 0.00000 0.00000 0.00000 0.00000 2.03174 A4 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 A5 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A6 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A7 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A8 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A9 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A10 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 A11 2.11747 0.00000 0.00000 0.00000 0.00000 2.11747 A12 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A13 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A14 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A15 2.03147 0.00000 0.00000 0.00000 0.00000 2.03147 A16 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A17 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A18 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A19 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.292013D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 -DE/DX = 0.0 ! ! R2 R(1,6) 1.36 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4077 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0855 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0866 -DE/DX = 0.0 ! ! R8 R(4,5) 1.405 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.36 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,12) 2.3303 -DE/DX = 0.0 ! ! R13 R(12,13) 2.6144 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.282 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.3077 -DE/DX = 0.0 ! ! A3 A(6,1,8) 116.4104 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8583 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8237 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.318 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8963 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.5555 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.5482 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.8583 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.3221 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.8196 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.287 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.3182 -DE/DX = 0.0 ! ! A15 A(6,5,11) 116.3948 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.8182 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.7131 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.4687 -DE/DX = 0.0 ! ! A19 L(6,12,13,1,-1) 179.7286 -DE/DX = 0.0 ! ! A20 L(6,12,13,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(7,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.405094 3 6 0 1.232868 0.000000 2.084503 4 6 0 2.423438 0.000000 1.333442 5 6 0 2.340429 0.000000 -0.069067 6 7 0 1.149765 0.000000 -0.726345 7 1 0 1.265049 0.000000 3.170590 8 1 0 -0.927426 0.000000 -0.564054 9 1 0 -0.941762 0.000000 1.944963 10 1 0 3.395486 0.000000 1.816657 11 1 0 3.232797 0.000000 -0.687095 12 47 0 1.085965 0.000000 -3.055784 13 47 0 1.002006 0.000000 -5.668871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405094 0.000000 3 C 2.421800 1.407679 0.000000 4 C 2.766066 2.424497 1.407675 0.000000 5 C 2.341448 2.766000 2.421684 1.404963 0.000000 6 N 1.359977 2.421775 2.812076 2.421769 1.360035 7 H 3.413648 2.171940 1.086564 2.171860 3.413476 8 H 1.085484 2.176617 3.417854 3.850816 3.305131 9 H 2.160971 1.085529 2.179102 3.420311 3.850856 10 H 3.850918 3.420338 2.179142 1.085529 2.160810 11 H 3.305008 3.850744 3.417817 2.176610 1.085486 12 Ag 3.243013 4.591160 5.142386 4.588479 3.239469 13 Ag 5.756745 7.144578 7.756810 7.145128 5.757533 6 7 8 9 10 6 N 0.000000 7 H 3.898640 0.000000 8 H 2.083521 4.330648 0.000000 9 H 3.392694 2.524317 2.509058 0.000000 10 H 3.392657 2.524262 4.935114 4.339145 0.000000 11 H 2.083402 4.330562 4.162042 4.935045 2.509032 12 Ag 2.330313 6.228949 3.203508 5.396216 5.392084 13 Ag 4.944734 8.843374 5.457276 7.858034 7.858872 11 12 13 11 H 0.000000 12 Ag 3.196807 0.000000 13 Ag 5.458436 2.614435 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N Framework group CS[SG(C5H5Ag2N)] Deg. of freedom 23 Full point group CS Rotational constants (GHZ): 5.8504670 0.2641688 0.2527560 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39065 -10.27067 -10.27064 -10.25357 -10.24443 Alpha occ. eigenvalues -- -10.24441 -3.56965 -3.54976 -2.20971 -2.20791 Alpha occ. eigenvalues -- -2.20726 -2.19083 -2.18657 -2.18652 -0.99149 Alpha occ. eigenvalues -- -0.84456 -0.80562 -0.67293 -0.66811 -0.56928 Alpha occ. eigenvalues -- -0.52216 -0.50931 -0.47332 -0.45063 -0.43803 Alpha occ. eigenvalues -- -0.40615 -0.35446 -0.33265 -0.30686 -0.30440 Alpha occ. eigenvalues -- -0.30254 -0.29559 -0.29517 -0.29361 -0.27333 Alpha occ. eigenvalues -- -0.27333 -0.26916 -0.26800 -0.25258 -0.16495 Alpha virt. eigenvalues -- -0.07288 -0.05481 -0.04168 -0.00589 -0.00132 Alpha virt. eigenvalues -- 0.02557 0.03674 0.04186 0.05084 0.08758 Alpha virt. eigenvalues -- 0.09837 0.11052 0.11299 0.11473 0.12780 Alpha virt. eigenvalues -- 0.12823 0.15345 0.15851 0.16255 0.19052 Alpha virt. eigenvalues -- 0.21626 0.22645 0.24744 0.26204 0.27081 Alpha virt. eigenvalues -- 0.28305 0.32033 0.32085 0.34257 0.34409 Alpha virt. eigenvalues -- 0.35978 0.36831 0.38616 0.39791 0.40549 Alpha virt. eigenvalues -- 0.41890 0.43713 0.47542 0.54586 0.57134 Alpha virt. eigenvalues -- 0.57402 0.58162 0.58280 0.58435 0.61850 Alpha virt. eigenvalues -- 0.65599 0.65783 0.66628 0.67623 0.68038 Alpha virt. eigenvalues -- 0.72639 0.73504 0.80940 0.84794 0.87216 Alpha virt. eigenvalues -- 1.00067 1.02769 1.06099 1.06547 1.08820 Alpha virt. eigenvalues -- 1.12242 1.17095 1.18519 1.28760 1.37074 Alpha virt. eigenvalues -- 1.48818 1.68334 2.39949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269728 0.451253 -0.076947 -0.023737 -0.199344 0.451198 2 C 0.451253 5.079301 0.524043 -0.055840 -0.023857 -0.045524 3 C -0.076947 0.524043 5.005792 0.523991 -0.076904 -0.033733 4 C -0.023737 -0.055840 0.523991 5.079780 0.450955 -0.045534 5 C -0.199344 -0.023857 -0.076904 0.450955 5.269748 0.450437 6 N 0.451198 -0.045524 -0.033733 -0.045534 0.450437 6.375967 7 H 0.004184 -0.024667 0.325272 -0.024675 0.004182 -0.000166 8 H 0.334877 -0.043392 0.005023 -0.001095 0.005918 -0.025411 9 H -0.019357 0.315269 -0.016020 0.004562 0.000825 0.003514 10 H 0.000820 0.004563 -0.016064 0.315255 -0.019296 0.003508 11 H 0.005892 -0.001090 0.005020 -0.043450 0.334975 -0.025540 12 Ag -0.003438 -0.000919 -0.002452 -0.000926 -0.003409 0.058577 13 Ag -0.000385 -0.000147 -0.000064 -0.000146 -0.000450 -0.006114 7 8 9 10 11 12 1 C 0.004184 0.334877 -0.019357 0.000820 0.005892 -0.003438 2 C -0.024667 -0.043392 0.315269 0.004563 -0.001090 -0.000919 3 C 0.325272 0.005023 -0.016020 -0.016064 0.005020 -0.002452 4 C -0.024675 -0.001095 0.004562 0.315255 -0.043450 -0.000926 5 C 0.004182 0.005918 0.000825 -0.019296 0.334975 -0.003409 6 N -0.000166 -0.025411 0.003514 0.003508 -0.025540 0.058577 7 H 0.474241 -0.000066 -0.001625 -0.001623 -0.000066 0.000251 8 H -0.000066 0.465182 0.001537 0.000003 -0.000076 0.002289 9 H -0.001625 0.001537 0.471105 -0.000082 0.000003 0.000952 10 H -0.001623 0.000003 -0.000082 0.471114 0.001537 0.000959 11 H -0.000066 -0.000076 0.000003 0.001537 0.465362 0.002333 12 Ag 0.000251 0.002289 0.000952 0.000959 0.002333 18.685062 13 Ag 0.000000 0.000307 0.000027 0.000028 0.000324 0.267121 13 1 C -0.000385 2 C -0.000147 3 C -0.000064 4 C -0.000146 5 C -0.000450 6 N -0.006114 7 H 0.000000 8 H 0.000307 9 H 0.000027 10 H 0.000028 11 H 0.000324 12 Ag 0.267121 13 Ag 18.891319 Mulliken atomic charges: 1 1 C -0.194743 2 C -0.178991 3 C -0.166955 4 C -0.179140 5 C -0.193780 6 N -0.161180 7 H 0.244758 8 H 0.254904 9 H 0.239291 10 H 0.239279 11 H 0.254775 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060161 2 C 0.060299 3 C 0.077803 4 C 0.060139 5 C 0.060995 6 N -0.161180 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3792.5005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2267 Y= 0.0000 Z= 7.7501 Tot= 7.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2067 YY= -79.8948 ZZ= -94.3770 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6195 YY= 0.9314 ZZ= -13.5509 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -226.1205 YYY= 0.0000 ZZZ= 574.0568 XYY= -88.9521 XXY= 0.0000 XXZ= 174.5838 XZZ= -103.5915 YZZ= 0.0000 YYZ= 158.8114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.3223 YYYY= -103.8602 ZZZZ= -5726.1877 XXXY= 0.0000 XXXZ= 512.4424 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 592.8465 ZZZY= 0.0000 XXYY= -179.1528 XXZZ= -1110.3233 YYZZ= -981.8613 XXYZ= 0.0000 YYXZ= 159.4759 ZZXY= 0.0000 N-N= 4.613492166522D+02 E-N=-2.125509819308D+03 KE= 3.546728228007D+02 1\1\GINC-M14\FOpt\RB3LYP\LANL2DZ\C5H5Ag2N1\VNAMENSKIY\14-Jan-2008\0\\# B3LYP/LANL2DZ opt(VeryTight) Freq=Raman SCF=Tight Int=FineGrid nosymm \\pyridine2Ag\\0,1\C,0.,0.,0.\C,0.,0.,1.405094\C,1.232868,0.,2.084503\ C,2.423438,0.,1.333442\C,2.340429,0.,-0.069067\N,1.149765,0.,-0.726345 \H,1.265049,0.,3.17059\H,-0.927426,0.,-0.564054\H,-0.941762,0.,1.94496 3\H,3.395486,0.,1.816657\H,3.232797,0.,-0.687095\Ag,1.085965,0.,-3.055 784\Ag,1.002006,0.,-5.668871\\Version=IA32L-G03RevD.01\HF=-539.8369761 \RMSD=9.759e-09\RMSF=3.315e-06\Thermal=0.\Dipole=0.0891826,0.,3.049138 5\PG=CS [SG(C5H5Ag2N1)]\\@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 8 minutes 5.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Jan 14 01:00:04 2008. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,32=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=4/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ----------- pyridine2Ag ----------- Redundant internal coordinates taken from checkpoint file: pyridine2AgD.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0. C,0,0.,0.,1.405094 C,0,1.232868,0.,2.084503 C,0,2.423438,0.,1.333442 C,0,2.340429,0.,-0.069067 N,0,1.149765,0.,-0.726345 H,0,1.265049,0.,3.17059 H,0,-0.927426,0.,-0.564054 H,0,-0.941762,0.,1.944963 H,0,3.395486,0.,1.816657 H,0,3.232797,0.,-0.687095 Ag,0,1.085965,0.,-3.055784 Ag,0,1.002006,0.,-5.668871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4051 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.36 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4077 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4077 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.405 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.36 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.3303 calculate D2E/DX2 analytically ! ! R13 R(12,13) 2.6144 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.282 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.3077 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 116.4104 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8583 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8237 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.318 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.8963 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.5555 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.5482 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.8583 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.3221 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.8196 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.287 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 121.3182 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 116.3948 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.8182 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.7131 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.4687 calculate D2E/DX2 analytically ! ! A19 L(6,12,13,1,-1) 179.7286 calculate D2E/DX2 analytically ! ! A20 L(6,12,13,1,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.405094 3 6 0 1.232868 0.000000 2.084503 4 6 0 2.423438 0.000000 1.333442 5 6 0 2.340429 0.000000 -0.069067 6 7 0 1.149765 0.000000 -0.726345 7 1 0 1.265049 0.000000 3.170590 8 1 0 -0.927426 0.000000 -0.564054 9 1 0 -0.941762 0.000000 1.944963 10 1 0 3.395486 0.000000 1.816657 11 1 0 3.232797 0.000000 -0.687095 12 47 0 1.085965 0.000000 -3.055784 13 47 0 1.002006 0.000000 -5.668871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405094 0.000000 3 C 2.421800 1.407679 0.000000 4 C 2.766066 2.424497 1.407675 0.000000 5 C 2.341448 2.766000 2.421684 1.404963 0.000000 6 N 1.359977 2.421775 2.812076 2.421769 1.360035 7 H 3.413648 2.171940 1.086564 2.171860 3.413476 8 H 1.085484 2.176617 3.417854 3.850816 3.305131 9 H 2.160971 1.085529 2.179102 3.420311 3.850856 10 H 3.850918 3.420338 2.179142 1.085529 2.160810 11 H 3.305008 3.850744 3.417817 2.176610 1.085486 12 Ag 3.243013 4.591160 5.142386 4.588479 3.239469 13 Ag 5.756745 7.144578 7.756810 7.145128 5.757533 6 7 8 9 10 6 N 0.000000 7 H 3.898640 0.000000 8 H 2.083521 4.330648 0.000000 9 H 3.392694 2.524317 2.509058 0.000000 10 H 3.392657 2.524262 4.935114 4.339145 0.000000 11 H 2.083402 4.330562 4.162042 4.935045 2.509032 12 Ag 2.330313 6.228949 3.203508 5.396216 5.392084 13 Ag 4.944734 8.843374 5.457276 7.858034 7.858872 11 12 13 11 H 0.000000 12 Ag 3.196807 0.000000 13 Ag 5.458436 2.614435 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag2N Framework group CS[SG(C5H5Ag2N)] Deg. of freedom 23 Full point group CS Rotational constants (GHZ): 5.8504670 0.2641688 0.2527560 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Defaulting to unpruned grid for atomic number 47. Initial guess read from the checkpoint file: pyridine2AgD.chk Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -539.836976109 A.U. after 1 cycles Convg = 0.4758D-08 -V/T = 2.5221 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 40 NVA= 68 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.92072385D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 42 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 32 vectors were produced by pass 5. 8 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 242 with in-core refinement. Isotropic polarizability for W= 0.000000 156.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39065 -10.27067 -10.27064 -10.25357 -10.24443 Alpha occ. eigenvalues -- -10.24441 -3.56965 -3.54976 -2.20971 -2.20791 Alpha occ. eigenvalues -- -2.20726 -2.19083 -2.18657 -2.18652 -0.99149 Alpha occ. eigenvalues -- -0.84456 -0.80562 -0.67293 -0.66811 -0.56928 Alpha occ. eigenvalues -- -0.52216 -0.50931 -0.47332 -0.45063 -0.43803 Alpha occ. eigenvalues -- -0.40615 -0.35446 -0.33265 -0.30686 -0.30440 Alpha occ. eigenvalues -- -0.30254 -0.29559 -0.29517 -0.29361 -0.27333 Alpha occ. eigenvalues -- -0.27333 -0.26916 -0.26800 -0.25258 -0.16495 Alpha virt. eigenvalues -- -0.07288 -0.05481 -0.04168 -0.00589 -0.00132 Alpha virt. eigenvalues -- 0.02557 0.03674 0.04186 0.05084 0.08758 Alpha virt. eigenvalues -- 0.09837 0.11052 0.11299 0.11473 0.12780 Alpha virt. eigenvalues -- 0.12823 0.15345 0.15851 0.16255 0.19052 Alpha virt. eigenvalues -- 0.21626 0.22645 0.24744 0.26204 0.27081 Alpha virt. eigenvalues -- 0.28305 0.32033 0.32085 0.34257 0.34409 Alpha virt. eigenvalues -- 0.35978 0.36831 0.38616 0.39791 0.40549 Alpha virt. eigenvalues -- 0.41890 0.43713 0.47542 0.54586 0.57134 Alpha virt. eigenvalues -- 0.57402 0.58162 0.58280 0.58435 0.61850 Alpha virt. eigenvalues -- 0.65599 0.65783 0.66628 0.67623 0.68038 Alpha virt. eigenvalues -- 0.72639 0.73504 0.80940 0.84794 0.87216 Alpha virt. eigenvalues -- 1.00067 1.02769 1.06099 1.06547 1.08820 Alpha virt. eigenvalues -- 1.12242 1.17095 1.18519 1.28760 1.37074 Alpha virt. eigenvalues -- 1.48818 1.68334 2.39949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269728 0.451253 -0.076947 -0.023737 -0.199344 0.451198 2 C 0.451253 5.079301 0.524043 -0.055840 -0.023857 -0.045524 3 C -0.076947 0.524043 5.005792 0.523991 -0.076904 -0.033733 4 C -0.023737 -0.055840 0.523991 5.079780 0.450955 -0.045534 5 C -0.199344 -0.023857 -0.076904 0.450955 5.269747 0.450437 6 N 0.451198 -0.045524 -0.033733 -0.045534 0.450437 6.375968 7 H 0.004184 -0.024667 0.325272 -0.024675 0.004182 -0.000166 8 H 0.334877 -0.043392 0.005023 -0.001095 0.005918 -0.025411 9 H -0.019357 0.315269 -0.016020 0.004562 0.000825 0.003514 10 H 0.000820 0.004563 -0.016064 0.315255 -0.019296 0.003508 11 H 0.005892 -0.001090 0.005020 -0.043450 0.334975 -0.025540 12 Ag -0.003438 -0.000919 -0.002452 -0.000926 -0.003409 0.058577 13 Ag -0.000385 -0.000147 -0.000064 -0.000146 -0.000450 -0.006114 7 8 9 10 11 12 1 C 0.004184 0.334877 -0.019357 0.000820 0.005892 -0.003438 2 C -0.024667 -0.043392 0.315269 0.004563 -0.001090 -0.000919 3 C 0.325272 0.005023 -0.016020 -0.016064 0.005020 -0.002452 4 C -0.024675 -0.001095 0.004562 0.315255 -0.043450 -0.000926 5 C 0.004182 0.005918 0.000825 -0.019296 0.334975 -0.003409 6 N -0.000166 -0.025411 0.003514 0.003508 -0.025540 0.058577 7 H 0.474241 -0.000066 -0.001625 -0.001623 -0.000066 0.000251 8 H -0.000066 0.465182 0.001537 0.000003 -0.000076 0.002289 9 H -0.001625 0.001537 0.471105 -0.000082 0.000003 0.000952 10 H -0.001623 0.000003 -0.000082 0.471114 0.001537 0.000959 11 H -0.000066 -0.000076 0.000003 0.001537 0.465362 0.002333 12 Ag 0.000251 0.002289 0.000952 0.000959 0.002333 18.685062 13 Ag 0.000000 0.000307 0.000027 0.000028 0.000324 0.267121 13 1 C -0.000385 2 C -0.000147 3 C -0.000064 4 C -0.000146 5 C -0.000450 6 N -0.006114 7 H 0.000000 8 H 0.000307 9 H 0.000027 10 H 0.000028 11 H 0.000324 12 Ag 0.267121 13 Ag 18.891319 Mulliken atomic charges: 1 1 C -0.194743 2 C -0.178992 3 C -0.166955 4 C -0.179140 5 C -0.193779 6 N -0.161180 7 H 0.244758 8 H 0.254904 9 H 0.239291 10 H 0.239279 11 H 0.254775 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060161 2 C 0.060299 3 C 0.077803 4 C 0.060139 5 C 0.060995 6 N -0.161180 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.006398 13 Ag -0.151820 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.110934 2 C -0.112401 3 C 0.082751 4 C -0.112878 5 C 0.111575 6 N -0.435084 7 H 0.053254 8 H 0.083714 9 H 0.051510 10 H 0.051204 11 H 0.084257 12 Ag 0.246453 13 Ag -0.215289 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.194648 2 C -0.060891 3 C 0.136006 4 C -0.061674 5 C 0.195831 6 N -0.435084 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.246453 13 Ag -0.215289 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3792.5004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2267 Y= 0.0000 Z= 7.7501 Tot= 7.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2067 YY= -79.8948 ZZ= -94.3770 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6195 YY= 0.9314 ZZ= -13.5508 XY= 0.0000 XZ= 8.3416 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -226.1205 YYY= 0.0000 ZZZ= 574.0566 XYY= -88.9521 XXY= 0.0000 XXZ= 174.5838 XZZ= -103.5914 YZZ= 0.0000 YYZ= 158.8114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.3222 YYYY= -103.8602 ZZZZ= -5726.1862 XXXY= 0.0000 XXXZ= 512.4423 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 592.8463 ZZZY= 0.0000 XXYY= -179.1528 XXZZ= -1110.3232 YYZZ= -981.8612 XXYZ= 0.0000 YYXZ= 159.4759 ZZXY= 0.0000 N-N= 4.613492166522D+02 E-N=-2.125509828379D+03 KE= 3.546728259556D+02 Exact polarizability: 134.709 -0.006 97.447 3.067 -0.042 238.718 Approx polarizability: 223.552 0.000 142.898 3.876 0.000 340.236 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1597 LenP2D= 10708. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000181 0.000000000 -0.000002174 2 6 -0.000002366 0.000000000 -0.000003544 3 6 -0.000004110 0.000000000 0.000000737 4 6 -0.000002687 0.000000000 0.000003324 5 6 0.000000473 0.000000000 0.000002065 6 7 0.000001567 0.000000000 0.000000274 7 1 -0.000006653 0.000000000 -0.000000232 8 1 0.000001474 0.000000000 -0.000004490 9 1 -0.000004611 0.000000000 -0.000004189 10 1 -0.000004004 0.000000000 0.000004585 11 1 0.000001714 0.000000000 0.000004397 12 47 0.000006654 0.000000000 -0.000000332 13 47 0.000012370 0.000000000 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012370 RMS 0.000003313 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 461.6696281543 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -539.837048176 A.U. after 10 cycles Convg = 0.7327D-08 -V/T = 2.5221 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 40 NVA= 68 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.91736630D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 157.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39476 -10.27590 -10.27372 -10.25780 -10.24996 Alpha occ. eigenvalues -- -10.24731 -3.57350 -3.55359 -2.21356 -2.21176 Alpha occ. eigenvalues -- -2.21111 -2.19467 -2.19041 -2.19036 -0.99563 Alpha occ. eigenvalues -- -0.84878 -0.80979 -0.67711 -0.67231 -0.57349 Alpha occ. eigenvalues -- -0.52636 -0.51352 -0.47748 -0.45482 -0.44219 Alpha occ. eigenvalues -- -0.41029 -0.35847 -0.33682 -0.31071 -0.30855 Alpha occ. eigenvalues -- -0.30643 -0.29944 -0.29902 -0.29751 -0.27717 Alpha occ. eigenvalues -- -0.27717 -0.27300 -0.27184 -0.25646 -0.16878 Alpha virt. eigenvalues -- -0.07705 -0.05901 -0.04556 -0.00980 -0.00513 Alpha virt. eigenvalues -- 0.02074 0.03321 0.03811 0.04778 0.08344 Alpha virt. eigenvalues -- 0.09426 0.10660 0.10917 0.11036 0.12239 Alpha virt. eigenvalues -- 0.12543 0.14946 0.15473 0.15859 0.18655 Alpha virt. eigenvalues -- 0.21203 0.22226 0.24353 0.25813 0.26680 Alpha virt. eigenvalues -- 0.27874 0.31619 0.31683 0.33838 0.33974 Alpha virt. eigenvalues -- 0.35576 0.36417 0.38194 0.39388 0.40137 Alpha virt. eigenvalues -- 0.41479 0.43297 0.47128 0.54163 0.56743 Alpha virt. eigenvalues -- 0.57009 0.57746 0.57898 0.58033 0.61433 Alpha virt. eigenvalues -- 0.65202 0.65396 0.66246 0.67225 0.67631 Alpha virt. eigenvalues -- 0.72232 0.73125 0.80538 0.84404 0.86828 Alpha virt. eigenvalues -- 0.99672 1.02333 1.05630 1.06162 1.08424 Alpha virt. eigenvalues -- 1.11796 1.16696 1.18102 1.28357 1.36657 Alpha virt. eigenvalues -- 1.48401 1.67923 2.39571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265959 0.451493 -0.076173 -0.023902 -0.199421 0.450497 2 C 0.451493 5.070854 0.524470 -0.055879 -0.023660 -0.044912 3 C -0.076173 0.524470 5.006164 0.523435 -0.077706 -0.033745 4 C -0.023902 -0.055879 0.523435 5.089332 0.450365 -0.046156 5 C -0.199421 -0.023660 -0.077706 0.450365 5.273973 0.451283 6 N 0.450497 -0.044912 -0.033745 -0.046156 0.451283 6.375905 7 H 0.004235 -0.023657 0.325195 -0.025681 0.004130 -0.000166 8 H 0.335947 -0.042299 0.005047 -0.001047 0.005814 -0.025561 9 H -0.019036 0.317141 -0.016602 0.004530 0.000849 0.003449 10 H 0.000795 0.004597 -0.015489 0.313121 -0.019552 0.003576 11 H 0.006010 -0.001143 0.004989 -0.044671 0.333832 -0.025335 12 Ag -0.003134 -0.000867 -0.002453 -0.001006 -0.003812 0.058206 13 Ag -0.000300 -0.000137 -0.000064 -0.000160 -0.000553 -0.006142 7 8 9 10 11 12 1 C 0.004235 0.335947 -0.019036 0.000795 0.006010 -0.003134 2 C -0.023657 -0.042299 0.317141 0.004597 -0.001143 -0.000867 3 C 0.325195 0.005047 -0.016602 -0.015489 0.004989 -0.002453 4 C -0.025681 -0.001047 0.004530 0.313121 -0.044671 -0.001006 5 C 0.004130 0.005814 0.000849 -0.019552 0.333832 -0.003812 6 N -0.000166 -0.025561 0.003449 0.003576 -0.025335 0.058206 7 H 0.474571 -0.000064 -0.001651 -0.001588 -0.000067 0.000251 8 H -0.000064 0.457829 0.001380 0.000003 -0.000075 0.001824 9 H -0.001651 0.001380 0.462813 -0.000082 0.000002 0.000897 10 H -0.001588 0.000003 -0.000082 0.479884 0.001708 0.001021 11 H -0.000067 -0.000075 0.000002 0.001708 0.472553 0.002841 12 Ag 0.000251 0.001824 0.000897 0.001021 0.002841 18.685674 13 Ag 0.000000 0.000253 0.000024 0.000031 0.000387 0.267486 13 1 C -0.000300 2 C -0.000137 3 C -0.000064 4 C -0.000160 5 C -0.000553 6 N -0.006142 7 H 0.000000 8 H 0.000253 9 H 0.000024 10 H 0.000031 11 H 0.000387 12 Ag 0.267486 13 Ag 18.890158 Mulliken atomic charges: 1 1 C -0.192970 2 C -0.176001 3 C -0.167068 4 C -0.182283 5 C -0.195541 6 N -0.160900 7 H 0.244491 8 H 0.260950 9 H 0.246285 10 H 0.231977 11 H 0.248969 12 Ag -0.006928 13 Ag -0.150982 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067981 2 C 0.070284 3 C 0.077423 4 C 0.049693 5 C 0.053429 6 N -0.160900 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.006928 13 Ag -0.150982 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.112238 2 C -0.110581 3 C 0.082522 4 C -0.115478 5 C 0.109569 6 N -0.434974 7 H 0.053328 8 H 0.089069 9 H 0.058561 10 H 0.044114 11 H 0.080015 12 Ag 0.245203 13 Ag -0.213585 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.201307 2 C -0.052020 3 C 0.135850 4 C -0.071364 5 C 0.189584 6 N -0.434974 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.245203 13 Ag -0.213585 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3793.5122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4205 Y= 0.0000 Z= 7.7352 Tot= 7.7466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6596 YY= -79.8998 ZZ= -94.2799 XY= 0.0000 XZ= 9.7292 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6202 YY= 1.3800 ZZ= -13.0001 XY= 0.0000 XZ= 9.7292 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -231.6407 YYY= 0.0000 ZZZ= 573.3289 XYY= -89.6595 XXY= 0.0000 XXZ= 177.4263 XZZ= -112.6148 YZZ= 0.0000 YYZ= 158.8144 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -816.9425 YYYY= -103.9111 ZZZZ= -5721.3743 XXXY= 0.0000 XXXZ= 522.5058 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 637.9701 ZZZY= 0.0000 XXYY= -180.7200 XXZZ= -1129.3561 YYZZ= -981.8412 XXYZ= 0.0000 YYXZ= 161.6372 ZZXY= 0.0000 N-N= 4.616696281543D+02 E-N=-2.125829585181D+03 KE= 3.546731578351D+02 Exact polarizability: 134.716 0.000 97.426 2.953 0.000 239.950 Approx polarizability: 223.544 0.000 142.872 3.951 0.000 340.299 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328199 0.000000000 -0.000389238 2 6 -0.000003451 0.000000000 0.000507339 3 6 -0.000235338 0.000000000 -0.000001805 4 6 -0.000042064 0.000000000 -0.000475215 5 6 -0.000329226 0.000000000 0.000375556 6 7 0.000406261 0.000000000 0.000041009 7 1 -0.000204886 0.000000000 0.000012180 8 1 0.000004070 0.000000000 0.000171474 9 1 0.000046934 0.000000000 -0.000128858 10 1 0.000092579 0.000000000 0.000131529 11 1 0.000010177 0.000000000 -0.000194245 12 47 0.000305764 0.000000000 -0.000042130 13 47 0.000277377 0.000000000 -0.000007598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507339 RMS 0.000198849 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 461.0288051502 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -539.837385277 A.U. after 10 cycles Convg = 0.7433D-08 -V/T = 2.5221 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 40 NVA= 68 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.92543598D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 157.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.38659 -10.26766 -10.26543 -10.24937 -10.24159 Alpha occ. eigenvalues -- -10.23891 -3.56591 -3.54607 -2.20597 -2.20418 Alpha occ. eigenvalues -- -2.20353 -2.18714 -2.18288 -2.18283 -0.98739 Alpha occ. eigenvalues -- -0.84041 -0.80148 -0.66880 -0.66395 -0.56516 Alpha occ. eigenvalues -- -0.51804 -0.50515 -0.46916 -0.44645 -0.43392 Alpha occ. eigenvalues -- -0.40194 -0.35052 -0.32855 -0.30313 -0.30025 Alpha occ. eigenvalues -- -0.29878 -0.29186 -0.29142 -0.28983 -0.26964 Alpha occ. eigenvalues -- -0.26963 -0.26546 -0.26428 -0.24882 -0.16127 Alpha virt. eigenvalues -- -0.06873 -0.05067 -0.03811 -0.00218 0.00243 Alpha virt. eigenvalues -- 0.02888 0.04057 0.04559 0.05486 0.09172 Alpha virt. eigenvalues -- 0.10202 0.11434 0.11677 0.11878 0.13068 Alpha virt. eigenvalues -- 0.13360 0.15729 0.16223 0.16690 0.19479 Alpha virt. eigenvalues -- 0.22032 0.23063 0.25134 0.26607 0.27520 Alpha virt. eigenvalues -- 0.28712 0.32452 0.32484 0.34670 0.34807 Alpha virt. eigenvalues -- 0.36401 0.37245 0.39027 0.40197 0.40967 Alpha virt. eigenvalues -- 0.42324 0.44126 0.47958 0.54999 0.57515 Alpha virt. eigenvalues -- 0.57789 0.58564 0.58655 0.58855 0.62265 Alpha virt. eigenvalues -- 0.65992 0.66161 0.67002 0.68015 0.68442 Alpha virt. eigenvalues -- 0.73044 0.73874 0.81337 0.85177 0.87595 Alpha virt. eigenvalues -- 1.00451 1.03187 1.06467 1.07005 1.09248 Alpha virt. eigenvalues -- 1.12640 1.17532 1.18940 1.29161 1.37489 Alpha virt. eigenvalues -- 1.49241 1.68744 2.40318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273807 0.450936 -0.077716 -0.023571 -0.199288 0.451847 2 C 0.450936 5.088150 0.523465 -0.055802 -0.024053 -0.046149 3 C -0.077716 0.523465 5.005629 0.524398 -0.076096 -0.033720 4 C -0.023571 -0.055802 0.524398 5.070675 0.451457 -0.044924 5 C -0.199288 -0.024053 -0.076096 0.451457 5.265834 0.449547 6 N 0.451847 -0.046149 -0.033720 -0.044924 0.449547 6.376163 7 H 0.004134 -0.025678 0.325333 -0.023674 0.004233 -0.000166 8 H 0.333692 -0.044498 0.004996 -0.001145 0.006021 -0.025232 9 H -0.019679 0.313232 -0.015400 0.004594 0.000800 0.003580 10 H 0.000844 0.004528 -0.016603 0.317209 -0.019037 0.003442 11 H 0.005772 -0.001038 0.005049 -0.042248 0.336007 -0.025714 12 Ag -0.003821 -0.000973 -0.002448 -0.000851 -0.003094 0.058846 13 Ag -0.000479 -0.000158 -0.000064 -0.000133 -0.000357 -0.006106 7 8 9 10 11 12 1 C 0.004134 0.333692 -0.019679 0.000844 0.005772 -0.003821 2 C -0.025678 -0.044498 0.313232 0.004528 -0.001038 -0.000973 3 C 0.325333 0.004996 -0.015400 -0.016603 0.005049 -0.002448 4 C -0.023674 -0.001145 0.004594 0.317209 -0.042248 -0.000851 5 C 0.004233 0.006021 0.000800 -0.019037 0.336007 -0.003094 6 N -0.000166 -0.025232 0.003580 0.003442 -0.025714 0.058846 7 H 0.473906 -0.000067 -0.001596 -0.001655 -0.000064 0.000250 8 H -0.000067 0.472623 0.001701 0.000002 -0.000076 0.002763 9 H -0.001596 0.001701 0.479543 -0.000082 0.000003 0.001007 10 H -0.001655 0.000002 -0.000082 0.462503 0.001373 0.000899 11 H -0.000064 -0.000076 0.000003 0.001373 0.458249 0.001842 12 Ag 0.000250 0.002763 0.001007 0.000899 0.001842 18.684486 13 Ag 0.000000 0.000364 0.000030 0.000025 0.000264 0.267002 13 1 C -0.000479 2 C -0.000158 3 C -0.000064 4 C -0.000133 5 C -0.000357 6 N -0.006106 7 H 0.000000 8 H 0.000364 9 H 0.000030 10 H 0.000025 11 H 0.000264 12 Ag 0.267002 13 Ag 18.892373 Mulliken atomic charges: 1 1 C -0.196477 2 C -0.181962 3 C -0.166823 4 C -0.175983 5 C -0.191973 6 N -0.161414 7 H 0.245043 8 H 0.248854 9 H 0.232270 10 H 0.246552 11 H 0.260581 12 Ag -0.005907 13 Ag -0.152762 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052377 2 C 0.050308 3 C 0.078220 4 C 0.070569 5 C 0.068608 6 N -0.161414 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.005907 13 Ag -0.152762 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.109189 2 C -0.115449 3 C 0.082984 4 C -0.110717 5 C 0.112656 6 N -0.435825 7 H 0.053929 8 H 0.079544 9 H 0.044430 10 H 0.058930 11 H 0.089053 12 Ag 0.248295 13 Ag -0.217019 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188733 2 C -0.071019 3 C 0.136913 4 C -0.051787 5 C 0.201709 6 N -0.435825 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.248295 13 Ag -0.217019 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3791.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8740 Y= 0.0000 Z= 7.7667 Tot= 7.8157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.7871 YY= -79.9003 ZZ= -94.4911 XY= 0.0000 XZ= 6.9535 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.6058 YY= 0.4925 ZZ= -14.0983 XY= 0.0000 XZ= 6.9535 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -220.7048 YYY= 0.0000 ZZZ= 574.9591 XYY= -88.2555 XXY= 0.0000 XXZ= 171.8849 XZZ= -94.5678 YZZ= 0.0000 YYZ= 158.8576 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -782.3435 YYYY= -103.9149 ZZZZ= -5732.6130 XXXY= 0.0000 XXXZ= 502.8102 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 547.7667 ZZZY= 0.0000 XXYY= -177.6822 XXZZ= -1092.0826 YYZZ= -982.1608 XXYZ= 0.0000 YYXZ= 157.3605 ZZXY= 0.0000 N-N= 4.610288051502D+02 E-N=-2.125184641333D+03 KE= 3.546727023174D+02 Exact polarizability: 134.780 0.000 97.451 3.617 0.000 239.979 Approx polarizability: 223.527 0.000 142.889 3.833 0.000 340.416 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322576 0.000000000 0.000373640 2 6 -0.000001596 0.000000000 -0.000508413 3 6 0.000226816 0.000000000 0.000008626 4 6 0.000037655 0.000000000 0.000487743 5 6 0.000334266 0.000000000 -0.000383414 6 7 -0.000403388 0.000000000 -0.000048326 7 1 0.000191970 0.000000000 -0.000010414 8 1 -0.000023691 0.000000000 -0.000186895 9 1 -0.000082722 0.000000000 0.000130421 10 1 -0.000071405 0.000000000 -0.000112674 11 1 0.000014752 0.000000000 0.000195448 12 47 -0.000287779 0.000000000 0.000087830 13 47 -0.000257456 0.000000000 -0.000033572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508413 RMS 0.000197889 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 461.3492166522 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -539.837150115 A.U. after 9 cycles Convg = 0.9122D-08 -V/T = 2.5221 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 40 NVA= 68 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.92133946D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 157.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39067 -10.27069 -10.27066 -10.25358 -10.24445 Alpha occ. eigenvalues -- -10.24443 -3.56971 -3.54983 -2.20977 -2.20797 Alpha occ. eigenvalues -- -2.20732 -2.19090 -2.18665 -2.18659 -0.99151 Alpha occ. eigenvalues -- -0.84458 -0.80563 -0.67294 -0.66813 -0.56930 Alpha occ. eigenvalues -- -0.52217 -0.50932 -0.47333 -0.45065 -0.43804 Alpha occ. eigenvalues -- -0.40616 -0.35450 -0.33267 -0.30692 -0.30441 Alpha occ. eigenvalues -- -0.30260 -0.29565 -0.29522 -0.29367 -0.27341 Alpha occ. eigenvalues -- -0.27340 -0.26923 -0.26806 -0.25264 -0.16503 Alpha virt. eigenvalues -- -0.07290 -0.05483 -0.04184 -0.00592 -0.00142 Alpha virt. eigenvalues -- 0.02482 0.03673 0.04163 0.05172 0.08756 Alpha virt. eigenvalues -- 0.09834 0.11021 0.11298 0.11498 0.12781 Alpha virt. eigenvalues -- 0.12820 0.15342 0.15864 0.16254 0.19051 Alpha virt. eigenvalues -- 0.21623 0.22643 0.24742 0.26206 0.27080 Alpha virt. eigenvalues -- 0.28307 0.31933 0.32182 0.34258 0.34402 Alpha virt. eigenvalues -- 0.35973 0.36829 0.38620 0.39792 0.40553 Alpha virt. eigenvalues -- 0.41898 0.43713 0.47541 0.54585 0.57128 Alpha virt. eigenvalues -- 0.57400 0.58156 0.58279 0.58432 0.61849 Alpha virt. eigenvalues -- 0.65596 0.65779 0.66624 0.67621 0.68036 Alpha virt. eigenvalues -- 0.72638 0.73500 0.80938 0.84791 0.87212 Alpha virt. eigenvalues -- 1.00063 1.02768 1.06098 1.06546 1.08819 Alpha virt. eigenvalues -- 1.12241 1.17094 1.18518 1.28758 1.37073 Alpha virt. eigenvalues -- 1.48817 1.68332 2.39944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269797 0.451228 -0.076975 -0.023745 -0.199331 0.451184 2 C 0.451228 5.079452 0.524006 -0.055880 -0.023865 -0.045533 3 C -0.076975 0.524006 5.005973 0.523955 -0.076932 -0.033737 4 C -0.023745 -0.055880 0.523955 5.079931 0.450931 -0.045543 5 C -0.199331 -0.023865 -0.076932 0.450931 5.269817 0.450423 6 N 0.451184 -0.045533 -0.033737 -0.045543 0.450423 6.376057 7 H 0.004183 -0.024665 0.325264 -0.024673 0.004180 -0.000166 8 H 0.334879 -0.043391 0.005022 -0.001095 0.005918 -0.025406 9 H -0.019350 0.315266 -0.016028 0.004560 0.000825 0.003514 10 H 0.000820 0.004561 -0.016073 0.315251 -0.019289 0.003509 11 H 0.005891 -0.001090 0.005019 -0.043448 0.334977 -0.025534 12 Ag -0.003457 -0.000927 -0.002449 -0.000933 -0.003428 0.058511 13 Ag -0.000389 -0.000148 -0.000064 -0.000148 -0.000454 -0.006124 7 8 9 10 11 12 1 C 0.004183 0.334879 -0.019350 0.000820 0.005891 -0.003457 2 C -0.024665 -0.043391 0.315266 0.004561 -0.001090 -0.000927 3 C 0.325264 0.005022 -0.016028 -0.016073 0.005019 -0.002449 4 C -0.024673 -0.001095 0.004560 0.315251 -0.043448 -0.000933 5 C 0.004180 0.005918 0.000825 -0.019289 0.334977 -0.003428 6 N -0.000166 -0.025406 0.003514 0.003509 -0.025534 0.058511 7 H 0.474215 -0.000066 -0.001623 -0.001621 -0.000066 0.000250 8 H -0.000066 0.465160 0.001538 0.000003 -0.000076 0.002281 9 H -0.001623 0.001538 0.471082 -0.000082 0.000003 0.000950 10 H -0.001621 0.000003 -0.000082 0.471091 0.001538 0.000957 11 H -0.000066 -0.000076 0.000003 0.001538 0.465340 0.002325 12 Ag 0.000250 0.002281 0.000950 0.000957 0.002325 18.685083 13 Ag 0.000000 0.000307 0.000027 0.000028 0.000324 0.267140 13 1 C -0.000389 2 C -0.000148 3 C -0.000064 4 C -0.000148 5 C -0.000454 6 N -0.006124 7 H 0.000000 8 H 0.000307 9 H 0.000027 10 H 0.000028 11 H 0.000324 12 Ag 0.267140 13 Ag 18.891519 Mulliken atomic charges: 1 1 C -0.194735 2 C -0.179014 3 C -0.166980 4 C -0.179162 5 C -0.193772 6 N -0.161154 7 H 0.244788 8 H 0.254926 9 H 0.239320 10 H 0.239308 11 H 0.254797 12 Ag -0.006303 13 Ag -0.152018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060191 2 C 0.060306 3 C 0.077807 4 C 0.060146 5 C 0.061025 6 N -0.161154 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.006303 13 Ag -0.152018 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.110712 2 C -0.113076 3 C 0.082788 4 C -0.113160 5 C 0.111108 6 N -0.435347 7 H 0.053643 8 H 0.084308 9 H 0.051519 10 H 0.051549 11 H 0.084529 12 Ag 0.246717 13 Ag -0.215290 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.195020 2 C -0.061556 3 C 0.136431 4 C -0.061611 5 C 0.195636 6 N -0.435347 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.246717 13 Ag -0.215290 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3792.5224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2267 Y= -0.4681 Z= 7.7511 Tot= 7.7685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2114 YY= -79.9112 ZZ= -94.3854 XY= -0.5019 XZ= 8.3426 YZ= 1.5852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6246 YY= 0.9248 ZZ= -13.5494 XY= -0.5019 XZ= 8.3426 YZ= 1.5852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -226.1349 YYY= -1.7224 ZZZ= 574.1516 XYY= -88.9692 XXY= -1.2457 XXZ= 174.6100 XZZ= -103.6000 YZZ= -8.8632 YYZ= 158.8859 XYZ= 1.6164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.4030 YYYY= -104.0593 ZZZZ= -5727.0569 XXXY= -2.8694 XXXZ= 512.5212 YYYX= -1.8158 YYYZ= 6.8862 ZZZX= 592.9442 ZZZY= 47.5625 XXYY= -179.2134 XXZZ= -1110.4704 YYZZ= -982.2708 XXYZ= 3.8475 YYXZ= 159.5523 ZZXY= -9.1055 N-N= 4.613492166522D+02 E-N=-2.125507042073D+03 KE= 3.546728865559D+02 Exact polarizability: 134.752 -0.012 97.429 3.277 -0.388 239.974 Approx polarizability: 223.532 -0.006 142.872 3.881 -0.177 340.368 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002410 0.000056608 -0.000002143 2 6 -0.000000977 0.000241990 -0.000003269 3 6 -0.000004211 0.000173300 -0.000000792 4 6 -0.000004034 0.000241984 0.000003743 5 6 0.000003105 0.000056467 0.000001905 6 7 0.000001336 0.000157802 -0.000005500 7 1 -0.000006620 -0.000288603 0.000000645 8 1 0.000000782 -0.000246887 -0.000004430 9 1 -0.000005430 -0.000314205 -0.000004262 10 1 -0.000003167 -0.000314205 0.000004471 11 1 0.000002432 -0.000246244 0.000004405 12 47 0.000007486 0.000215936 0.000026106 13 47 0.000011710 0.000266057 -0.000020878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314205 RMS 0.000133952 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 461.3492166522 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -539.837150115 A.U. after 9 cycles Convg = 0.9122D-08 -V/T = 2.5221 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 40 NVA= 68 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.92133946D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 157.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39067 -10.27069 -10.27066 -10.25358 -10.24445 Alpha occ. eigenvalues -- -10.24443 -3.56971 -3.54983 -2.20977 -2.20797 Alpha occ. eigenvalues -- -2.20732 -2.19090 -2.18665 -2.18659 -0.99151 Alpha occ. eigenvalues -- -0.84458 -0.80563 -0.67294 -0.66813 -0.56930 Alpha occ. eigenvalues -- -0.52217 -0.50932 -0.47333 -0.45065 -0.43804 Alpha occ. eigenvalues -- -0.40616 -0.35450 -0.33267 -0.30692 -0.30441 Alpha occ. eigenvalues -- -0.30260 -0.29565 -0.29522 -0.29367 -0.27341 Alpha occ. eigenvalues -- -0.27340 -0.26923 -0.26806 -0.25264 -0.16503 Alpha virt. eigenvalues -- -0.07290 -0.05483 -0.04184 -0.00592 -0.00142 Alpha virt. eigenvalues -- 0.02482 0.03673 0.04163 0.05172 0.08756 Alpha virt. eigenvalues -- 0.09834 0.11021 0.11298 0.11498 0.12781 Alpha virt. eigenvalues -- 0.12820 0.15342 0.15864 0.16254 0.19051 Alpha virt. eigenvalues -- 0.21623 0.22643 0.24742 0.26206 0.27080 Alpha virt. eigenvalues -- 0.28307 0.31933 0.32182 0.34258 0.34402 Alpha virt. eigenvalues -- 0.35973 0.36829 0.38620 0.39792 0.40553 Alpha virt. eigenvalues -- 0.41898 0.43713 0.47541 0.54585 0.57128 Alpha virt. eigenvalues -- 0.57400 0.58156 0.58279 0.58432 0.61849 Alpha virt. eigenvalues -- 0.65596 0.65779 0.66624 0.67621 0.68036 Alpha virt. eigenvalues -- 0.72638 0.73500 0.80938 0.84791 0.87212 Alpha virt. eigenvalues -- 1.00063 1.02768 1.06098 1.06546 1.08819 Alpha virt. eigenvalues -- 1.12241 1.17094 1.18518 1.28758 1.37073 Alpha virt. eigenvalues -- 1.48817 1.68332 2.39944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269797 0.451228 -0.076975 -0.023745 -0.199331 0.451184 2 C 0.451228 5.079452 0.524006 -0.055880 -0.023865 -0.045533 3 C -0.076975 0.524006 5.005973 0.523955 -0.076932 -0.033737 4 C -0.023745 -0.055880 0.523955 5.079931 0.450931 -0.045543 5 C -0.199331 -0.023865 -0.076932 0.450931 5.269817 0.450423 6 N 0.451184 -0.045533 -0.033737 -0.045543 0.450423 6.376057 7 H 0.004183 -0.024665 0.325264 -0.024673 0.004180 -0.000166 8 H 0.334879 -0.043391 0.005022 -0.001095 0.005918 -0.025406 9 H -0.019350 0.315266 -0.016028 0.004560 0.000825 0.003514 10 H 0.000820 0.004561 -0.016073 0.315251 -0.019289 0.003509 11 H 0.005891 -0.001090 0.005019 -0.043448 0.334977 -0.025534 12 Ag -0.003457 -0.000927 -0.002449 -0.000933 -0.003428 0.058511 13 Ag -0.000389 -0.000148 -0.000064 -0.000148 -0.000454 -0.006124 7 8 9 10 11 12 1 C 0.004183 0.334879 -0.019350 0.000820 0.005891 -0.003457 2 C -0.024665 -0.043391 0.315266 0.004561 -0.001090 -0.000927 3 C 0.325264 0.005022 -0.016028 -0.016073 0.005019 -0.002449 4 C -0.024673 -0.001095 0.004560 0.315251 -0.043448 -0.000933 5 C 0.004180 0.005918 0.000825 -0.019289 0.334977 -0.003428 6 N -0.000166 -0.025406 0.003514 0.003509 -0.025534 0.058511 7 H 0.474215 -0.000066 -0.001623 -0.001621 -0.000066 0.000250 8 H -0.000066 0.465160 0.001538 0.000003 -0.000076 0.002281 9 H -0.001623 0.001538 0.471082 -0.000082 0.000003 0.000950 10 H -0.001621 0.000003 -0.000082 0.471091 0.001538 0.000957 11 H -0.000066 -0.000076 0.000003 0.001538 0.465340 0.002325 12 Ag 0.000250 0.002281 0.000950 0.000957 0.002325 18.685083 13 Ag 0.000000 0.000307 0.000027 0.000028 0.000324 0.267140 13 1 C -0.000389 2 C -0.000148 3 C -0.000064 4 C -0.000148 5 C -0.000454 6 N -0.006124 7 H 0.000000 8 H 0.000307 9 H 0.000027 10 H 0.000028 11 H 0.000324 12 Ag 0.267140 13 Ag 18.891519 Mulliken atomic charges: 1 1 C -0.194735 2 C -0.179014 3 C -0.166980 4 C -0.179162 5 C -0.193772 6 N -0.161154 7 H 0.244788 8 H 0.254926 9 H 0.239320 10 H 0.239308 11 H 0.254797 12 Ag -0.006303 13 Ag -0.152018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060191 2 C 0.060306 3 C 0.077807 4 C 0.060146 5 C 0.061025 6 N -0.161154 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.006303 13 Ag -0.152018 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.110712 2 C -0.113076 3 C 0.082788 4 C -0.113160 5 C 0.111108 6 N -0.435347 7 H 0.053643 8 H 0.084308 9 H 0.051519 10 H 0.051549 11 H 0.084529 12 Ag 0.246717 13 Ag -0.215290 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.195020 2 C -0.061556 3 C 0.136431 4 C -0.061611 5 C 0.195636 6 N -0.435347 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.246717 13 Ag -0.215290 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3792.5224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2267 Y= 0.4681 Z= 7.7511 Tot= 7.7685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2114 YY= -79.9112 ZZ= -94.3854 XY= 0.5019 XZ= 8.3426 YZ= -1.5852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6246 YY= 0.9248 ZZ= -13.5494 XY= 0.5019 XZ= 8.3426 YZ= -1.5852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -226.1349 YYY= 1.7224 ZZZ= 574.1516 XYY= -88.9692 XXY= 1.2457 XXZ= 174.6100 XZZ= -103.6000 YZZ= 8.8632 YYZ= 158.8859 XYZ= -1.6164 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.4030 YYYY= -104.0593 ZZZZ= -5727.0569 XXXY= 2.8694 XXXZ= 512.5212 YYYX= 1.8158 YYYZ= -6.8862 ZZZX= 592.9442 ZZZY= -47.5625 XXYY= -179.2134 XXZZ= -1110.4704 YYZZ= -982.2708 XXYZ= -3.8475 YYXZ= 159.5523 ZZXY= 9.1055 N-N= 4.613492166522D+02 E-N=-2.125507042073D+03 KE= 3.546728865559D+02 Exact polarizability: 134.752 0.012 97.429 3.277 0.388 239.974 Approx polarizability: 223.532 0.006 142.872 3.881 0.177 340.368 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002410 -0.000056608 -0.000002143 2 6 -0.000000977 -0.000241990 -0.000003269 3 6 -0.000004211 -0.000173300 -0.000000792 4 6 -0.000004034 -0.000241984 0.000003743 5 6 0.000003105 -0.000056467 0.000001905 6 7 0.000001336 -0.000157802 -0.000005500 7 1 -0.000006620 0.000288603 0.000000645 8 1 0.000000782 0.000246887 -0.000004430 9 1 -0.000005430 0.000314205 -0.000004262 10 1 -0.000003167 0.000314205 0.000004471 11 1 0.000002432 0.000246244 0.000004405 12 47 0.000007486 -0.000215936 0.000026106 13 47 0.000011710 -0.000266057 -0.000020878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314205 RMS 0.000133952 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 460.8612378989 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -539.831641821 A.U. after 11 cycles Convg = 0.6370D-08 -V/T = 2.5220 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 40 NVA= 68 NVB= 68 **** Warning!!: The smallest alpha delta epsilon is 0.78343679D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 157.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.38743 -10.26906 -10.26897 -10.25474 -10.24480 Alpha occ. eigenvalues -- -10.24470 -3.55654 -3.53555 -2.19662 -2.19466 Alpha occ. eigenvalues -- -2.19406 -2.17661 -2.17248 -2.17244 -0.98949 Alpha occ. eigenvalues -- -0.84478 -0.80474 -0.67204 -0.66812 -0.56894 Alpha occ. eigenvalues -- -0.52150 -0.50946 -0.47268 -0.45080 -0.43644 Alpha occ. eigenvalues -- -0.40581 -0.34767 -0.33137 -0.30364 -0.29345 Alpha occ. eigenvalues -- -0.29006 -0.28265 -0.28204 -0.28165 -0.25930 Alpha occ. eigenvalues -- -0.25930 -0.25528 -0.25431 -0.24016 -0.15048 Alpha virt. eigenvalues -- -0.07214 -0.05433 -0.02656 0.00662 0.01194 Alpha virt. eigenvalues -- 0.03052 0.05247 0.05701 0.07270 0.08883 Alpha virt. eigenvalues -- 0.10720 0.11137 0.12377 0.12626 0.12780 Alpha virt. eigenvalues -- 0.13152 0.16394 0.16469 0.17347 0.19315 Alpha virt. eigenvalues -- 0.21780 0.22596 0.25461 0.27042 0.27179 Alpha virt. eigenvalues -- 0.28269 0.32062 0.32650 0.34327 0.34491 Alpha virt. eigenvalues -- 0.35950 0.37131 0.38679 0.40286 0.40673 Alpha virt. eigenvalues -- 0.41761 0.43829 0.47669 0.54573 0.58026 Alpha virt. eigenvalues -- 0.58206 0.58315 0.59094 0.59640 0.61923 Alpha virt. eigenvalues -- 0.66343 0.66982 0.68000 0.68431 0.68556 Alpha virt. eigenvalues -- 0.73084 0.74985 0.81597 0.85863 0.88398 Alpha virt. eigenvalues -- 1.01011 1.02478 1.06268 1.06393 1.08947 Alpha virt. eigenvalues -- 1.12082 1.17109 1.18525 1.29313 1.37129 Alpha virt. eigenvalues -- 1.48785 1.68590 2.41442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272602 0.446628 -0.077579 -0.023219 -0.201581 0.454415 2 C 0.446628 5.091343 0.524270 -0.057115 -0.023351 -0.045491 3 C -0.077579 0.524270 5.015389 0.524249 -0.077496 -0.034177 4 C -0.023219 -0.057115 0.524249 5.091302 0.446330 -0.045460 5 C -0.201581 -0.023351 -0.077496 0.446330 5.272404 0.453624 6 N 0.454415 -0.045491 -0.034177 -0.045460 0.453624 6.371752 7 H 0.004161 -0.024549 0.322761 -0.024495 0.004162 -0.000162 8 H 0.335483 -0.045279 0.004963 -0.001158 0.006184 -0.024989 9 H -0.018313 0.313633 -0.016731 0.004616 0.000840 0.003548 10 H 0.000837 0.004614 -0.016813 0.313743 -0.018232 0.003539 11 H 0.006150 -0.001150 0.004961 -0.045270 0.335647 -0.025129 12 Ag -0.003792 -0.001372 -0.002562 -0.001379 -0.003729 0.047435 13 Ag -0.000529 -0.000193 -0.000072 -0.000192 -0.000587 -0.006632 7 8 9 10 11 12 1 C 0.004161 0.335483 -0.018313 0.000837 0.006150 -0.003792 2 C -0.024549 -0.045279 0.313633 0.004614 -0.001150 -0.001372 3 C 0.322761 0.004963 -0.016731 -0.016813 0.004961 -0.002562 4 C -0.024495 -0.001158 0.004616 0.313743 -0.045270 -0.001379 5 C 0.004162 0.006184 0.000840 -0.018232 0.335647 -0.003729 6 N -0.000162 -0.024989 0.003548 0.003539 -0.025129 0.047435 7 H 0.485564 -0.000067 -0.001518 -0.001518 -0.000067 0.000287 8 H -0.000067 0.461373 0.001658 0.000003 -0.000067 0.002794 9 H -0.001518 0.001658 0.476913 -0.000083 0.000003 0.001052 10 H -0.001518 0.000003 -0.000083 0.476409 0.001648 0.001057 11 H -0.000067 -0.000067 0.000003 0.001648 0.461114 0.002814 12 Ag 0.000287 0.002794 0.001052 0.001057 0.002814 18.704723 13 Ag 0.000002 0.000383 0.000032 0.000032 0.000396 0.274428 13 1 C -0.000529 2 C -0.000193 3 C -0.000072 4 C -0.000192 5 C -0.000587 6 N -0.006632 7 H 0.000002 8 H 0.000383 9 H 0.000032 10 H 0.000032 11 H 0.000396 12 Ag 0.274428 13 Ag 18.856541 Mulliken atomic charges: 1 1 C -0.195264 2 C -0.181989 3 C -0.171164 4 C -0.181953 5 C -0.194213 6 N -0.152274 7 H 0.235440 8 H 0.258720 9 H 0.234350 10 H 0.234765 11 H 0.258949 12 Ag -0.021757 13 Ag -0.123609 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063456 2 C 0.052361 3 C 0.064276 4 C 0.052811 5 C 0.064736 6 N -0.152274 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag -0.021757 13 Ag -0.123609 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.109712 2 C -0.111867 3 C 0.074721 4 C -0.111786 5 C 0.110176 6 N -0.419108 7 H 0.043425 8 H 0.088090 9 H 0.045392 10 H 0.045855 11 H 0.088612 12 Ag 0.198547 13 Ag -0.161768 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.197801 2 C -0.066475 3 C 0.118146 4 C -0.065931 5 C 0.198787 6 N -0.419108 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.198547 13 Ag -0.161768 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3788.0851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2109 Y= 0.0000 Z= 6.5999 Tot= 6.6032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3203 YY= -79.8905 ZZ= -88.3288 XY= 0.0000 XZ= 7.1386 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5263 YY= -1.0440 ZZ= -9.4823 XY= 0.0000 XZ= 7.1386 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -226.5254 YYY= 0.0000 ZZZ= 521.9927 XYY= -88.9681 XXY= 0.0000 XXZ= 171.5521 XZZ= -97.6989 YZZ= 0.0000 YYZ= 157.4451 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -801.0490 YYYY= -103.8391 ZZZZ= -5375.9798 XXXY= 0.0000 XXXZ= 505.5112 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 540.2911 ZZZY= 0.0000 XXYY= -179.2270 XXZZ= -1096.2711 YYZZ= -972.8091 XXYZ= 0.0000 YYXZ= 158.0880 ZZXY= 0.0000 N-N= 4.608612378989D+02 E-N=-2.125082436784D+03 KE= 3.546810015695D+02 Exact polarizability: 134.544 0.000 97.185 3.267 0.000 239.348 Approx polarizability: 223.908 0.000 142.756 3.821 0.000 339.056 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479846 0.000000000 -0.000349438 2 6 0.000165642 0.000000000 0.000386566 3 6 -0.000009085 0.000000000 -0.000394948 4 6 -0.000146200 0.000000000 0.000432522 5 6 -0.000478894 0.000000000 -0.000341260 6 7 0.000042985 0.000000000 0.001873588 7 1 0.000005245 0.000000000 0.000207701 8 1 0.000068942 0.000000000 -0.000258475 9 1 -0.000179304 0.000000000 -0.000038605 10 1 0.000162888 0.000000000 -0.000048300 11 1 -0.000081504 0.000000000 -0.000235883 12 47 -0.000055671 0.000000000 -0.001823245 13 47 0.000025111 0.000000000 0.000589777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873588 RMS 0.000471414 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 108 basis functions, 270 primitive gaussians, 112 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 461.3492166522 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 461.8371954055 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -539.843167260 A.U. after 11 cycles Convg = 0.6600D-08 -V/T = 2.5221 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 108 NOA= 40 NOB= 40 NVA= 68 NVB= 68 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 10946 LenC2= 1568 LenP2D= 7805. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 158.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39396 -10.27234 -10.27229 -10.25241 -10.24415 Alpha occ. eigenvalues -- -10.24408 -3.58298 -3.56429 -2.22303 -2.22137 Alpha occ. eigenvalues -- -2.22068 -2.20536 -2.20099 -2.20093 -0.99355 Alpha occ. eigenvalues -- -0.84437 -0.80654 -0.67384 -0.66815 -0.56973 Alpha occ. eigenvalues -- -0.52284 -0.50915 -0.47402 -0.45055 -0.43972 Alpha occ. eigenvalues -- -0.40642 -0.36184 -0.33510 -0.32053 -0.31420 Alpha occ. eigenvalues -- -0.30953 -0.30903 -0.30524 -0.30415 -0.28769 Alpha occ. eigenvalues -- -0.28769 -0.28332 -0.28186 -0.26490 -0.17976 Alpha virt. eigenvalues -- -0.07369 -0.05764 -0.05528 -0.01952 -0.01572 Alpha virt. eigenvalues -- 0.02005 0.02136 0.02712 0.02830 0.08553 Alpha virt. eigenvalues -- 0.08722 0.09829 0.10023 0.11645 0.12190 Alpha virt. eigenvalues -- 0.12827 0.14404 0.14693 0.16211 0.18788 Alpha virt. eigenvalues -- 0.21515 0.22531 0.23682 0.25778 0.27149 Alpha virt. eigenvalues -- 0.28329 0.31515 0.31987 0.34195 0.34325 Alpha virt. eigenvalues -- 0.35597 0.36867 0.38566 0.39365 0.40433 Alpha virt. eigenvalues -- 0.42023 0.43590 0.47428 0.54595 0.56022 Alpha virt. eigenvalues -- 0.56259 0.56896 0.57926 0.58226 0.61773 Alpha virt. eigenvalues -- 0.64579 0.64756 0.65242 0.66826 0.67695 Alpha virt. eigenvalues -- 0.71984 0.72241 0.80271 0.83726 0.86032 Alpha virt. eigenvalues -- 0.99123 1.03058 1.05917 1.06691 1.08698 Alpha virt. eigenvalues -- 1.12378 1.17084 1.18523 1.28220 1.37027 Alpha virt. eigenvalues -- 1.48860 1.68078 2.38442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267642 0.455444 -0.076347 -0.024297 -0.197060 0.447868 2 C 0.455444 5.068027 0.523609 -0.054523 -0.024404 -0.045491 3 C -0.076347 0.523609 4.997232 0.523527 -0.076344 -0.033316 4 C -0.024297 -0.054523 0.523527 5.068985 0.455158 -0.045541 5 C -0.197060 -0.024404 -0.076344 0.455158 5.267879 0.447131 6 N 0.447868 -0.045491 -0.033316 -0.045541 0.447131 6.380437 7 H 0.004203 -0.024738 0.327440 -0.024804 0.004196 -0.000167 8 H 0.334173 -0.041542 0.005084 -0.001033 0.005642 -0.025877 9 H -0.020347 0.316757 -0.015359 0.004514 0.000811 0.003481 10 H 0.000806 0.004517 -0.015367 0.316632 -0.020309 0.003479 11 H 0.005622 -0.001031 0.005080 -0.041661 0.334202 -0.025994 12 Ag -0.003331 -0.000581 -0.002392 -0.000585 -0.003328 0.069184 13 Ag -0.000256 -0.000098 -0.000058 -0.000098 -0.000326 -0.005509 7 8 9 10 11 12 1 C 0.004203 0.334173 -0.020347 0.000806 0.005622 -0.003331 2 C -0.024738 -0.041542 0.316757 0.004517 -0.001031 -0.000581 3 C 0.327440 0.005084 -0.015359 -0.015367 0.005080 -0.002392 4 C -0.024804 -0.001033 0.004514 0.316632 -0.041661 -0.000585 5 C 0.004196 0.005642 0.000811 -0.020309 0.334202 -0.003328 6 N -0.000167 -0.025877 0.003481 0.003479 -0.025994 0.069184 7 H 0.463203 -0.000064 -0.001721 -0.001717 -0.000064 0.000222 8 H -0.000064 0.469079 0.001424 0.000002 -0.000084 0.001901 9 H -0.001721 0.001424 0.465402 -0.000081 0.000002 0.000873 10 H -0.001717 0.000002 -0.000081 0.465913 0.001433 0.000883 11 H -0.000064 -0.000084 0.000002 0.001433 0.469706 0.001965 12 Ag 0.000222 0.001901 0.000873 0.000883 0.001965 18.669328 13 Ag -0.000002 0.000231 0.000022 0.000023 0.000251 0.258595 13 1 C -0.000256 2 C -0.000098 3 C -0.000058 4 C -0.000098 5 C -0.000326 6 N -0.005509 7 H -0.000002 8 H 0.000231 9 H 0.000022 10 H 0.000023 11 H 0.000251 12 Ag 0.258595 13 Ag 18.926085 Mulliken atomic charges: 1 1 C -0.194121 2 C -0.175946 3 C -0.162791 4 C -0.176272 5 C -0.193249 6 N -0.169685 7 H 0.254014 8 H 0.251066 9 H 0.244221 10 H 0.243786 11 H 0.250573 12 Ag 0.007265 13 Ag -0.178861 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056945 2 C 0.068275 3 C 0.091223 4 C 0.067514 5 C 0.057324 6 N -0.169685 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.007265 13 Ag -0.178861 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.110468 2 C -0.113487 3 C 0.090385 4 C -0.113738 5 C 0.110787 6 N -0.448227 7 H 0.063665 8 H 0.080626 9 H 0.057371 10 H 0.056974 11 H 0.080530 12 Ag 0.293195 13 Ag -0.268550 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.191094 2 C -0.056116 3 C 0.154050 4 C -0.056764 5 C 0.191318 6 N -0.448227 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 Ag 0.293195 13 Ag -0.268550 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3797.0679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2425 Y= 0.0000 Z= 8.9059 Tot= 8.9092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1050 YY= -79.9108 ZZ= -100.6060 XY= 0.0000 XZ= 9.5487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7690 YY= 2.9631 ZZ= -17.7321 XY= 0.0000 XZ= 9.5487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -225.7535 YYY= 0.0000 ZZZ= 628.2507 XYY= -88.9485 XXY= 0.0000 XXZ= 177.6719 XZZ= -109.6576 YZZ= 0.0000 YYZ= 160.2323 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.7904 YYYY= -103.9831 ZZZZ= -6098.0238 XXXY= 0.0000 XXXZ= 519.5302 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 647.4781 ZZZY= 0.0000 XXYY= -179.1268 XXZZ= -1125.1461 YYZZ= -991.5108 XXYZ= 0.0000 YYXZ= 160.9165 ZZXY= 0.0000 N-N= 4.618371954055D+02 E-N=-2.125927653440D+03 KE= 3.546647690236D+02 Exact polarizability: 135.214 0.000 97.965 3.297 0.000 241.673 Approx polarizability: 223.491 0.000 143.316 3.946 0.000 342.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509404 0.000000000 0.000366569 2 6 -0.000178073 0.000000000 -0.000412253 3 6 0.000001973 0.000000000 0.000427119 4 6 0.000147137 0.000000000 -0.000444636 5 6 0.000512381 0.000000000 0.000365459 6 7 -0.000041819 0.000000000 -0.001930802 7 1 -0.000017386 0.000000000 -0.000158658 8 1 -0.000074269 0.000000000 0.000231584 9 1 0.000152459 0.000000000 0.000046232 10 1 -0.000154322 0.000000000 0.000071097 11 1 0.000092798 0.000000000 0.000225858 12 47 0.000071619 0.000000000 0.001996601 13 47 -0.000003093 0.000000000 -0.000784169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996601 RMS 0.000504547 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 3.61D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 7.01D-04 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 1.34D+00 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 1 KMax= 3 EMax= 1.22D+00 Final packed hyperpolarizability: K= 1 block: 1 1 -0.169416D+02 K= 2 block: 1 2 1 0.000000D+00 2 -0.655940D+01 0.000000D+00 K= 3 block: 1 2 3 1 -0.176233D+03 2 0.110501D-05 -0.205568D+03 3 -0.775113D+01 -0.552948D-05 -0.615283D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 34 EMax= 1.89D-02 Full mass-weighted force constant matrix: Low frequencies --- -4.5854 -0.0005 -0.0003 -0.0002 6.4413 6.4889 Low frequencies --- 24.2963 25.6289 95.5165 Diagonal vibrational polarizability: 10.7001265 32.1463333 15.1489695 Diagonal vibrational hyperpolarizability: -50.3725521 -0.0061965 219.1727726 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 -- 24.2211 25.5647 95.4839 Red. masses -- 13.8516 13.2234 6.1964 Frc consts -- 0.0048 0.0051 0.0333 IR Inten -- 0.5689 0.2392 0.1979 Raman Activ -- 0.0136 2.6382 14.6831 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.15 0.00 0.26 0.00 2 6 0.00 0.24 0.00 0.19 0.00 0.16 0.00 -0.06 0.00 3 6 0.00 0.38 0.00 0.28 0.00 -0.01 0.00 -0.24 0.00 4 6 0.00 0.24 0.00 0.18 0.00 -0.17 0.00 -0.06 0.00 5 6 0.00 -0.03 0.00 -0.01 0.00 -0.16 0.00 0.26 0.00 6 7 0.00 -0.16 0.00 -0.10 0.00 0.00 0.00 0.38 0.00 7 1 0.00 0.59 0.00 0.43 0.00 -0.02 0.00 -0.52 0.00 8 1 0.00 -0.15 0.00 -0.08 0.00 0.28 0.00 0.39 0.00 9 1 0.00 0.34 0.00 0.26 0.00 0.28 0.00 -0.17 0.00 10 1 0.00 0.34 0.00 0.24 0.00 -0.30 0.00 -0.17 0.00 11 1 0.00 -0.14 0.00 -0.10 0.00 -0.28 0.00 0.40 0.00 12 47 0.00 -0.25 0.00 -0.24 0.00 0.01 0.00 -0.10 0.00 13 47 0.00 0.17 0.00 0.18 0.00 0.00 0.00 0.03 0.00 4 5 6 A" A" A" Frequencies -- 112.1038 123.5789 197.1179 Red. masses -- 10.0391 5.8847 48.4070 Frc consts -- 0.0743 0.0529 1.1082 IR Inten -- 1.7509 0.1320 11.5625 Raman Activ -- 9.2027 2.6174 48.6100 Depolar (P) -- 0.2505 0.5837 0.1117 Depolar (U) -- 0.4007 0.7371 0.2010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.33 0.21 0.00 -0.13 -0.04 0.00 -0.21 2 6 0.02 0.00 0.34 0.00 0.00 -0.13 -0.02 0.00 -0.22 3 6 0.04 0.00 0.29 -0.11 0.00 0.05 0.00 0.00 -0.26 4 6 0.00 0.00 0.24 0.00 0.00 0.22 0.01 0.00 -0.25 5 6 -0.06 0.00 0.24 0.22 0.00 0.20 0.00 0.00 -0.23 6 7 -0.08 0.00 0.26 0.31 0.00 0.03 -0.02 0.00 -0.16 7 1 0.08 0.00 0.29 -0.27 0.00 0.05 0.01 0.00 -0.26 8 1 -0.07 0.00 0.38 0.29 0.00 -0.26 -0.03 0.00 -0.23 9 1 0.04 0.00 0.37 -0.09 0.00 -0.28 -0.01 0.00 -0.19 10 1 0.03 0.00 0.19 -0.07 0.00 0.37 0.00 0.00 -0.24 11 1 -0.07 0.00 0.21 0.31 0.00 0.34 -0.03 0.00 -0.27 12 47 0.02 0.00 -0.04 -0.09 0.00 0.00 0.02 0.00 0.53 13 47 -0.01 0.00 -0.17 0.02 0.00 -0.03 -0.01 0.00 -0.37 7 8 9 A' A' A" Frequencies -- 393.1313 437.0920 637.4897 Red. masses -- 2.5525 3.6736 7.1056 Frc consts -- 0.2324 0.4135 1.7014 IR Inten -- 0.0000 1.6520 15.1732 Raman Activ -- 0.1380 0.8731 3.3478 Depolar (P) -- 0.7500 0.7500 0.6272 Depolar (U) -- 0.8571 0.8571 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 0.10 0.00 -0.21 0.00 0.04 2 6 0.00 -0.19 0.00 0.00 0.17 0.00 -0.25 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.26 0.00 -0.01 0.00 -0.39 4 6 0.00 0.19 0.00 0.00 0.17 0.00 0.25 0.00 -0.02 5 6 0.00 -0.19 0.00 0.00 0.10 0.00 0.21 0.00 0.03 6 7 0.00 0.00 0.00 0.00 -0.29 0.00 0.01 0.00 0.39 7 1 0.00 0.00 0.00 0.00 -0.64 0.00 -0.01 0.00 -0.39 8 1 0.00 0.51 0.00 0.00 0.23 0.00 -0.04 0.00 -0.25 9 1 0.00 -0.42 0.00 0.00 0.35 0.00 -0.07 0.00 0.30 10 1 0.00 0.42 0.00 0.00 0.35 0.00 0.09 0.00 0.30 11 1 0.00 -0.51 0.00 0.00 0.23 0.00 0.02 0.00 -0.25 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 10 11 12 A" A' A' Frequencies -- 666.8946 731.0773 781.7438 Red. masses -- 6.4331 1.5720 1.8205 Frc consts -- 1.6857 0.4950 0.6555 IR Inten -- 0.0558 65.6491 43.6072 Raman Activ -- 6.0740 1.0611 0.0292 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.00 -0.22 0.00 -0.07 0.00 0.00 -0.12 0.00 2 6 0.23 0.00 -0.25 0.00 0.12 0.00 0.00 0.04 0.00 3 6 0.16 0.00 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 4 6 0.25 0.00 0.24 0.00 0.12 0.00 0.00 0.04 0.00 5 6 -0.22 0.00 0.24 0.00 -0.07 0.00 0.00 -0.12 0.00 6 7 -0.14 0.00 0.00 0.00 0.10 0.00 0.00 0.14 0.00 7 1 -0.27 0.00 0.01 0.00 -0.54 0.00 0.00 0.33 0.00 8 1 -0.29 0.00 -0.14 0.00 -0.53 0.00 0.00 0.10 0.00 9 1 0.34 0.00 -0.08 0.00 -0.22 0.00 0.00 0.63 0.00 10 1 0.34 0.00 0.05 0.00 -0.22 0.00 0.00 0.63 0.00 11 1 -0.28 0.00 0.16 0.00 -0.53 0.00 0.00 0.10 0.00 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 13 14 15 A' A' A" Frequencies -- 916.2461 976.6066 1010.1164 Red. masses -- 1.2474 1.3463 7.0864 Frc consts -- 0.6170 0.7565 4.2601 IR Inten -- 0.0000 0.0483 25.0552 Raman Activ -- 0.0788 1.3733 73.2056 Depolar (P) -- 0.7500 0.7500 0.1080 Depolar (U) -- 0.8571 0.8571 0.1950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.10 0.00 0.17 0.00 0.06 2 6 0.00 -0.07 0.00 0.00 0.03 0.00 0.30 0.00 -0.21 3 6 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 -0.12 4 6 0.00 0.07 0.00 0.00 0.03 0.00 -0.32 0.00 -0.19 5 6 0.00 0.07 0.00 0.00 -0.10 0.00 -0.17 0.00 0.06 6 7 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.41 7 1 0.00 0.00 0.00 0.00 -0.52 0.00 -0.01 0.00 -0.15 8 1 0.00 0.44 0.00 0.00 0.57 0.00 0.18 0.00 0.09 9 1 0.00 0.55 0.00 0.00 -0.15 0.00 0.26 0.00 -0.35 10 1 0.00 -0.54 0.00 0.00 -0.15 0.00 -0.28 0.00 -0.33 11 1 0.00 -0.44 0.00 0.00 0.57 0.00 -0.17 0.00 0.10 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 16 17 18 A' A" A' Frequencies -- 1021.1342 1049.2952 1053.0722 Red. masses -- 1.4648 4.4102 1.3544 Frc consts -- 0.8999 2.8609 0.8849 IR Inten -- 0.0001 14.2302 0.1942 Raman Activ -- 0.7618 27.7198 0.1945 Depolar (P) -- 0.7500 0.1821 0.7500 Depolar (U) -- 0.8571 0.3080 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.00 -0.18 0.00 -0.18 0.00 -0.03 0.00 2 6 0.00 0.10 0.00 0.01 0.00 -0.07 0.00 0.09 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.36 0.00 -0.12 0.00 4 6 0.00 -0.10 0.00 -0.01 0.00 -0.06 0.00 0.09 0.00 5 6 0.00 0.11 0.00 0.17 0.00 -0.19 0.00 -0.03 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.20 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.38 0.00 0.68 0.00 8 1 0.00 0.53 0.00 -0.04 0.00 -0.43 0.00 0.18 0.00 9 1 0.00 -0.45 0.00 -0.13 0.00 -0.27 0.00 -0.47 0.00 10 1 0.00 0.45 0.00 0.11 0.00 -0.27 0.00 -0.47 0.00 11 1 0.00 -0.53 0.00 0.01 0.00 -0.44 0.00 0.18 0.00 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 19 20 21 A" A" A" Frequencies -- 1087.3318 1089.3314 1200.0574 Red. masses -- 1.8290 1.9827 1.0865 Frc consts -- 1.2741 1.3862 0.9219 IR Inten -- 2.4430 23.6845 1.5141 Raman Activ -- 0.5312 1.2882 4.1720 Depolar (P) -- 0.7418 0.3340 0.7500 Depolar (U) -- 0.8518 0.5008 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.10 0.15 0.00 0.02 -0.01 0.00 0.00 2 6 -0.08 0.00 0.07 -0.14 0.00 -0.01 -0.02 0.00 -0.03 3 6 0.10 0.00 0.00 0.00 0.00 0.03 0.06 0.00 0.00 4 6 -0.07 0.00 -0.07 0.15 0.00 -0.02 -0.02 0.00 0.03 5 6 -0.07 0.00 0.11 -0.14 0.00 0.02 -0.01 0.00 0.00 6 7 0.10 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 7 1 0.58 0.00 -0.01 -0.03 0.00 0.05 0.68 0.00 -0.02 8 1 0.11 0.00 -0.41 0.23 0.00 -0.10 -0.06 0.00 0.09 9 1 0.05 0.00 0.32 -0.41 0.00 -0.48 -0.25 0.00 -0.44 10 1 0.07 0.00 -0.37 0.38 0.00 -0.47 -0.23 0.00 0.45 11 1 0.11 0.00 0.39 -0.25 0.00 -0.13 -0.06 0.00 -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 22 23 24 A" A" A" Frequencies -- 1249.3709 1312.8092 1394.6057 Red. masses -- 1.2403 9.1559 1.2000 Frc consts -- 1.1407 9.2972 1.3751 IR Inten -- 24.9461 0.1774 2.0695 Raman Activ -- 8.9716 0.0983 0.4967 Depolar (P) -- 0.6146 0.7498 0.7487 Depolar (U) -- 0.7613 0.8570 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.05 -0.22 0.00 0.32 0.02 0.00 -0.05 2 6 0.00 0.00 -0.04 -0.14 0.00 -0.23 -0.02 0.00 -0.03 3 6 0.00 0.00 -0.01 0.27 0.00 -0.01 -0.07 0.00 0.00 4 6 0.00 0.00 -0.04 -0.12 0.00 0.24 -0.02 0.00 0.03 5 6 0.08 0.00 0.05 -0.24 0.00 -0.30 0.02 0.00 0.05 6 7 0.00 0.00 -0.02 0.43 0.00 -0.01 0.06 0.00 0.00 7 1 0.00 0.00 -0.01 -0.45 0.00 0.01 0.34 0.00 -0.01 8 1 -0.32 0.00 0.45 -0.10 0.00 0.15 -0.31 0.00 0.49 9 1 -0.20 0.00 -0.38 0.05 0.00 0.10 0.15 0.00 0.27 10 1 0.17 0.00 -0.39 0.05 0.00 -0.10 0.14 0.00 -0.28 11 1 0.35 0.00 0.43 -0.11 0.00 -0.15 -0.34 0.00 -0.47 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 25 26 27 A" A" A" Frequencies -- 1475.9746 1504.4427 1614.5115 Red. masses -- 2.0355 1.8064 5.5393 Frc consts -- 2.6127 2.4088 8.5073 IR Inten -- 37.0920 3.9344 1.1213 Raman Activ -- 0.0142 3.9873 9.2354 Depolar (P) -- 0.7475 0.5590 0.7500 Depolar (U) -- 0.8555 0.7171 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.09 0.09 0.00 -0.09 0.17 0.00 -0.10 2 6 0.02 0.00 0.15 -0.10 0.00 -0.07 -0.23 0.00 -0.08 3 6 0.07 0.00 0.00 0.00 0.00 0.08 0.42 0.00 -0.01 4 6 0.01 0.00 -0.15 0.09 0.00 -0.07 -0.22 0.00 0.09 5 6 -0.05 0.00 0.10 -0.10 0.00 -0.08 0.17 0.00 0.09 6 7 0.13 0.00 0.00 0.00 0.00 0.07 -0.21 0.00 0.01 7 1 -0.55 0.00 0.02 0.01 0.00 0.10 -0.57 0.00 0.02 8 1 -0.29 0.00 0.25 -0.24 0.00 0.48 -0.05 0.00 0.27 9 1 -0.26 0.00 -0.30 0.15 0.00 0.39 -0.09 0.00 0.22 10 1 -0.24 0.00 0.32 -0.13 0.00 0.39 -0.10 0.00 -0.22 11 1 -0.30 0.00 -0.23 0.27 0.00 0.46 -0.06 0.00 -0.27 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 28 29 30 A" A" A" Frequencies -- 1630.3706 3213.1619 3221.7110 Red. masses -- 5.1252 1.0879 1.0889 Frc consts -- 8.0267 6.6177 6.6589 IR Inten -- 27.5306 2.3678 0.4958 Raman Activ -- 43.2510 39.4762 60.8113 Depolar (P) -- 0.6290 0.7059 0.7500 Depolar (U) -- 0.7722 0.8276 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.27 0.02 0.00 0.01 -0.04 0.00 -0.02 2 6 0.09 0.00 0.29 -0.03 0.00 0.02 0.03 0.00 -0.02 3 6 -0.01 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 0.00 4 6 -0.07 0.00 0.30 0.03 0.00 0.02 0.03 0.00 0.01 5 6 -0.07 0.00 -0.26 -0.02 0.00 0.01 -0.04 0.00 0.03 6 7 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.19 0.02 0.00 0.72 0.00 0.00 -0.02 8 1 -0.28 0.00 0.24 -0.18 0.00 -0.11 0.47 0.00 0.28 9 1 -0.26 0.00 -0.29 0.37 0.00 -0.22 -0.37 0.00 0.21 10 1 0.25 0.00 -0.31 -0.39 0.00 -0.20 -0.38 0.00 -0.19 11 1 0.30 0.00 0.23 0.18 0.00 -0.12 0.47 0.00 -0.33 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 31 32 33 A" A" A" Frequencies -- 3228.9177 3241.3891 3251.1611 Red. masses -- 1.0948 1.0975 1.1030 Frc consts -- 6.7250 6.7938 6.8690 IR Inten -- 1.1195 22.3211 18.7395 Raman Activ -- 23.9434 39.5792 390.7426 Depolar (P) -- 0.7481 0.7495 0.1091 Depolar (U) -- 0.8559 0.8568 0.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.03 0.00 -0.02 -0.03 0.00 -0.02 2 6 0.02 0.00 0.00 -0.04 0.00 0.03 -0.04 0.00 0.02 3 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.04 4 6 -0.01 0.00 0.00 -0.04 0.00 -0.02 0.04 0.00 0.02 5 6 0.04 0.00 -0.03 -0.03 0.00 0.02 0.03 0.00 -0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.00 0.53 0.00 0.00 0.01 -0.01 0.00 -0.43 8 1 0.50 0.00 0.30 0.37 0.00 0.23 0.30 0.00 0.19 9 1 -0.16 0.00 0.09 0.48 0.00 -0.28 0.46 0.00 -0.27 10 1 0.13 0.00 0.06 0.51 0.00 0.26 -0.47 0.00 -0.24 11 1 -0.46 0.00 0.32 0.35 0.00 -0.24 -0.28 0.00 0.20 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 ------------------- - 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 Molecular mass: 292.85238 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 308.478146831.771967140.25010 X 0.02979 0.99956 0.00000 Y 0.00000 0.00000 1.00000 Z 0.99956 -0.02979 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28078 0.01268 0.01213 Rotational constants (GHZ): 5.85047 0.26417 0.25276 Zero-point vibrational energy 239056.4 (Joules/Mol) 57.13586 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.85 36.78 137.38 161.29 177.80 (Kelvin) 283.61 565.63 628.88 917.20 959.51 1051.86 1124.75 1318.27 1405.12 1453.33 1469.18 1509.70 1515.13 1564.43 1567.30 1726.61 1797.56 1888.84 2006.52 2123.60 2164.55 2322.92 2345.74 4623.02 4635.32 4645.69 4663.63 4677.69 Zero-point correction= 0.091052 (Hartree/Particle) Thermal correction to Energy= 0.099753 Thermal correction to Enthalpy= 0.100697 Thermal correction to Gibbs Free Energy= 0.052094 Sum of electronic and zero-point Energies= -539.745924 Sum of electronic and thermal Energies= -539.737223 Sum of electronic and thermal Enthalpies= -539.736279 Sum of electronic and thermal Free Energies= -539.784882 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.596 27.484 102.295 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.921 Rotational 0.889 2.981 31.087 Vibrational 60.819 21.522 28.287 Vibration 1 0.593 1.985 6.254 Vibration 2 0.593 1.985 6.147 Vibration 3 0.603 1.952 3.544 Vibration 4 0.607 1.939 3.232 Vibration 5 0.610 1.929 3.044 Vibration 6 0.637 1.844 2.160 Vibration 7 0.760 1.485 0.988 Vibration 8 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.109299D-23 -23.961384 -55.173127 Total V=0 0.830699D+18 17.919444 41.261044 Vib (Bot) 0.399581D-38 -38.398395 -88.415571 Vib (Bot) 1 0.855070D+01 0.932001 2.146013 Vib (Bot) 2 0.810077D+01 0.908527 2.091960 Vib (Bot) 3 0.215118D+01 0.332677 0.766016 Vib (Bot) 4 0.182616D+01 0.261539 0.602215 Vib (Bot) 5 0.165227D+01 0.218081 0.502150 Vib (Bot) 6 0.101266D+01 0.005464 0.012581 Vib (Bot) 7 0.455644D+00 -0.341375 -0.786044 Vib (Bot) 8 0.396417D+00 -0.401848 -0.925289 Vib (V=0) 0.303692D+04 3.482433 8.018599 Vib (V=0) 1 0.906530D+01 0.957382 2.204454 Vib (V=0) 2 0.861619D+01 0.935315 2.153643 Vib (V=0) 3 0.270852D+01 0.432733 0.996404 Vib (V=0) 4 0.239337D+01 0.379010 0.872703 Vib (V=0) 5 0.222627D+01 0.347577 0.800326 Vib (V=0) 6 0.162937D+01 0.212020 0.488195 Vib (V=0) 7 0.117647D+01 0.070581 0.162518 Vib (V=0) 8 0.113808D+01 0.056173 0.129343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196983D+09 8.294428 19.098627 Rotational 0.138862D+07 6.142582 14.143818 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000181 0.000000000 -0.000002174 2 6 -0.000002366 0.000000000 -0.000003544 3 6 -0.000004110 0.000000000 0.000000737 4 6 -0.000002687 0.000000000 0.000003324 5 6 0.000000473 0.000000000 0.000002065 6 7 0.000001567 0.000000000 0.000000274 7 1 -0.000006653 0.000000000 -0.000000232 8 1 0.000001474 0.000000000 -0.000004490 9 1 -0.000004611 0.000000000 -0.000004189 10 1 -0.000004004 0.000000000 0.000004585 11 1 0.000001714 0.000000000 0.000004397 12 47 0.000006654 0.000000000 -0.000000332 13 47 0.000012370 0.000000000 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012370 RMS 0.000003313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000692 RMS 0.000000158 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 --- 0.00240 0.00537 0.01538 0.01820 0.01844 Eigenvalues --- 0.02416 0.02583 0.02826 0.03144 0.03173 Eigenvalues --- 0.03258 0.03581 0.04788 0.06423 0.10969 Eigenvalues --- 0.11546 0.12361 0.12993 0.13342 0.19097 Eigenvalues --- 0.20654 0.21278 0.29228 0.36516 0.36645 Eigenvalues --- 0.36765 0.36866 0.36932 0.41315 0.41559 Eigenvalues --- 0.48008 0.49659 0.521551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 49.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65524 0.00000 0.00000 0.00000 0.00000 2.65524 R2 2.56998 0.00000 0.00000 0.00000 0.00000 2.56998 R3 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R4 2.66013 0.00000 0.00000 0.00000 0.00000 2.66013 R5 2.05135 0.00000 0.00000 0.00000 0.00000 2.05136 R6 2.66012 0.00000 0.00000 0.00000 0.00000 2.66012 R7 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R8 2.65500 0.00000 0.00000 0.00000 0.00000 2.65500 R9 2.05135 0.00000 0.00000 0.00000 0.00000 2.05135 R10 2.57009 0.00000 0.00000 0.00000 0.00000 2.57009 R11 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R12 4.40365 0.00000 0.00000 0.00001 0.00001 4.40366 R13 4.94057 0.00000 0.00000 0.00000 0.00000 4.94057 A1 2.13422 0.00000 0.00000 0.00000 0.00000 2.13422 A2 2.11722 0.00000 0.00000 0.00000 0.00000 2.11722 A3 2.03174 0.00000 0.00000 0.00000 0.00000 2.03174 A4 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 A5 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A6 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A7 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A8 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A9 2.10396 0.00000 0.00000 0.00000 0.00000 2.10396 A10 2.07447 0.00000 0.00000 0.00000 0.00000 2.07447 A11 2.11747 0.00000 0.00000 0.00000 0.00000 2.11747 A12 2.09125 0.00000 0.00000 0.00000 0.00000 2.09125 A13 2.13431 0.00000 0.00000 0.00000 0.00000 2.13431 A14 2.11740 0.00000 0.00000 0.00000 0.00000 2.11740 A15 2.03147 0.00000 0.00000 0.00000 0.00000 2.03147 A16 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A17 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A18 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A19 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 A20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 2 hours 31 minutes 38.2 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Jan 14 03:34:34 2008.