Entering Link 1 = C:\G03W\l1.exe PID= 3548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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 E.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: IA32W-G03RevE.01 11-Sep-2007 08-Dec-2009 ****************************************** %chk=Azide.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------------ # lsda/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------ 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=205,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------- Azide Opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N N 1 B1 N 2 B2 1 A1 Variables: B1 1.12 B2 1.2 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.120000 3 7 0 0.000000 0.000000 2.320000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.120000 0.000000 3 N 2.320000 1.200000 0.000000 Stoichiometry N3(2) Framework group C*V[C*(NNN)] Deg. of freedom 2 Full point group C*V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -1.146667 2 7 0 0.000000 0.000000 -0.026667 3 7 0 0.000000 0.000000 1.173333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 13.4052753 13.4052753 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 10 beta electrons nuclear repulsion energy 55.9361597911 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 24 3 9 9 NBsUse= 45 1.00D-06 NBFU= 24 3 9 9 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) Virtual (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) of initial guess= 0.7500 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2308364. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 7 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. EnCoef did 3 forward-backward iterations SCF Done: E(US-VWN) = -163.241490793 A.U. after 18 cycles Convg = 0.2498D-09 -V/T = 2.0062 S**2 = 0.7538 Annihilation of the first spin contaminant: S**2 before annihilation 0.7538, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) Virtual (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -14.08555 -13.99661 -13.99507 -1.11727 -0.96192 Alpha occ. eigenvalues -- -0.53581 -0.51788 -0.46916 -0.42546 -0.31577 Alpha occ. eigenvalues -- -0.28447 Alpha virt. eigenvalues -- -0.07060 -0.04925 0.14600 0.39008 0.43027 Alpha virt. eigenvalues -- 0.49298 0.50847 0.57570 0.60098 0.61987 Alpha virt. eigenvalues -- 0.62788 0.72873 0.74036 0.94648 1.24510 Alpha virt. eigenvalues -- 1.26516 1.26529 1.28056 1.30142 1.31434 Alpha virt. eigenvalues -- 1.56442 1.56469 1.88900 1.88903 1.96943 Alpha virt. eigenvalues -- 1.99256 2.20005 2.52370 2.78503 2.80391 Alpha virt. eigenvalues -- 2.88704 3.29890 3.40893 4.09046 Beta occ. eigenvalues -- -14.08775 -13.98746 -13.98223 -1.10687 -0.94288 Beta occ. eigenvalues -- -0.51858 -0.51362 -0.45001 -0.40825 -0.26837 Beta virt. eigenvalues -- -0.26739 -0.04221 -0.04074 0.15995 0.39628 Beta virt. eigenvalues -- 0.43663 0.51192 0.51424 0.58604 0.63008 Beta virt. eigenvalues -- 0.63197 0.63834 0.74195 0.74382 0.96349 Beta virt. eigenvalues -- 1.25380 1.27648 1.27704 1.30335 1.30826 Beta virt. eigenvalues -- 1.32354 1.59655 1.59810 1.90660 1.90754 Beta virt. eigenvalues -- 1.99876 2.00194 2.21351 2.53867 2.80555 Beta virt. eigenvalues -- 2.80964 2.89366 3.32332 3.42823 4.09836 Condensed to atoms (all electrons): 1 2 3 1 N 6.859099 0.487774 -0.112929 2 N 0.487774 5.676259 0.392161 3 N -0.112929 0.392161 6.930628 Mulliken atomic charges: 1 1 N -0.233945 2 N 0.443805 3 N -0.209860 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.233945 2 N 0.443805 3 N -0.209860 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.469455 -0.002069 -0.015914 2 N -0.002069 -0.085409 -0.001729 3 N -0.015914 -0.001729 0.655378 Mulliken atomic spin densities: 1 1 N 0.451472 2 N -0.089206 3 N 0.637735 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 104.8613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2099 Tot= 0.2099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6467 YY= -15.9477 ZZ= -19.9271 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1938 YY= 0.8928 ZZ= -3.0866 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4619 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1530 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.4156 YYYY= -13.1355 ZZZZ= -113.7497 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0918 XXZZ= -18.5865 YYZZ= -20.6622 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.593615979114D+01 E-N=-4.940813258496D+02 KE= 1.622313563003D+02 Symmetry A1 KE= 1.498251165195D+02 Symmetry A2 KE= 1.307908988183D-35 Symmetry B1 KE= 5.293386245384D+00 Symmetry B2 KE= 7.112853535383D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.02348 7.58668 2.70712 2.53064 2 N(14) -0.04494 -14.52168 -5.18170 -4.84391 3 N(14) 0.03405 11.00198 3.92578 3.66986 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.022803 -0.514919 -0.507883 2 Atom -0.133360 -0.053833 0.187192 3 Atom 1.361194 -0.653256 -0.707937 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5149 -19.859 -7.086 -6.624 0.0000 1.0000 0.0000 1 N(14) Bbb -0.5079 -19.588 -6.989 -6.534 0.0000 0.0000 1.0000 Bcc 1.0228 39.447 14.076 13.158 1.0000 0.0000 0.0000 Baa -0.1334 -5.143 -1.835 -1.716 1.0000 0.0000 0.0000 2 N(14) Bbb -0.0538 -2.076 -0.741 -0.693 0.0000 1.0000 0.0000 Bcc 0.1872 7.220 2.576 2.408 0.0000 0.0000 1.0000 Baa -0.7079 -27.304 -9.743 -9.107 0.0000 0.0000 1.0000 3 N(14) Bbb -0.6533 -25.195 -8.990 -8.404 0.0000 1.0000 0.0000 Bcc 1.3612 52.498 18.733 17.512 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|SP|USVWN|6-31G(d)|N3(2)|PCUSER|08-Dec-2009|0||# lsda/6-31 g(d) geom=connectivity int=ultrafine scf=conver=9||Azide Opt||0,2|N|N, 1,1.12|N,2,1.2,1,180.||Version=IA32W-G03RevE.01|HF=-163.2414908|S2=0.7 53829|S2-1=0.|S2A=0.750008|RMSD=2.498e-010|Thermal=0.|Dipole=0.,0.,-0. 0825972|PG=C*V [C*(N1N1N1)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 08 14:01:13 2009.