Entering Gaussian System, Link 0=g03 Input=i0007.gjf Output=i0007.log Initial command: l1.exe .\gxx.inp i0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 06-Jan-2011 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------- # ub3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------- 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/7=2,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- Nitrogen Oxide -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N 0.00001 0.32804 0. O 1.10684 -0.14354 0. O -1.10684 -0.1435 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 7 0 0.000005 0.328043 0.000000 2 8 0 1.106839 -0.143538 0.000000 3 8 0 -1.106844 -0.143500 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.203109 0.000000 3 O 1.203108 2.213683 0.000000 Stoichiometry NO2(2) Framework group CS[SG(NO2)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 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 0.328043 0.000000 2 8 0 1.106842 -0.143521 0.000000 3 8 0 -1.106842 -0.143517 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 233.3427916 12.8953821 12.2200567 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.619912193364 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.619912193364 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.619912193364 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.619912193364 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 2.091627768165 -0.271214687402 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 2.091627768165 -0.271214687402 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 2.091627768165 -0.271214687402 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 2.091627768165 -0.271214687402 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -2.091627768165 -0.271208481792 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 -2.091627768165 -0.271208481792 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 -2.091627768165 -0.271208481792 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -2.091627768165 -0.271208481792 0.000000000000 0.8000000000D+00 0.1000000000D+01 There are 33 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" 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 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5613578622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 33 12 NBsUse= 45 1.00D-06 NBFU= 33 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 2-A'. of initial guess= 0.7500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1597858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB+HF-LYP) = -205.072206192 A.U. after 13 cycles Convg = 0.7537D-08 -V/T = 2.0086 S**2 = 0.7533 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 11 NVA= 33 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1502710. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 9 vectors were produced by pass 6. 6 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 72 with in-core refinement. Isotropic polarizability for W= 0.000000 13.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -19.26565 -19.26564 -14.58715 -1.28183 -1.13640 Alpha occ. eigenvalues -- -0.67823 -0.57496 -0.57203 -0.56499 -0.38155 Alpha occ. eigenvalues -- -0.37746 -0.28766 Alpha virt. eigenvalues -- -0.09027 0.21021 0.36968 0.58381 0.59072 Alpha virt. eigenvalues -- 0.59288 0.61180 0.77972 0.82022 0.87939 Alpha virt. eigenvalues -- 0.88921 0.93813 0.95238 1.27337 1.37165 Alpha virt. eigenvalues -- 1.39010 1.39936 1.46788 1.71166 1.73075 Alpha virt. eigenvalues -- 1.81284 1.83236 1.83285 2.19676 2.32441 Alpha virt. eigenvalues -- 2.64162 2.69444 2.70405 2.77156 2.85835 Alpha virt. eigenvalues -- 3.40648 3.62611 3.70482 Beta occ. eigenvalues -- -19.25674 -19.25672 -14.57652 -1.26314 -1.11489 Beta occ. eigenvalues -- -0.64487 -0.55406 -0.54825 -0.52978 -0.36986 Beta occ. eigenvalues -- -0.34106 Beta virt. eigenvalues -- -0.14304 -0.07378 0.22347 0.39541 0.59688 Beta virt. eigenvalues -- 0.59886 0.61971 0.62078 0.78556 0.83812 Beta virt. eigenvalues -- 0.88370 0.91488 0.94473 0.96899 1.28909 Beta virt. eigenvalues -- 1.37681 1.40295 1.42014 1.48848 1.72944 Beta virt. eigenvalues -- 1.74222 1.83406 1.84221 1.85525 2.21389 Beta virt. eigenvalues -- 2.33458 2.67039 2.71457 2.71497 2.78133 Beta virt. eigenvalues -- 2.87519 3.42450 3.63861 3.72452 Alpha Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -19.26565 -19.26564 -14.58715 -1.28183 -1.13640 1 1 N 1S 0.00000 0.00014 0.99280 -0.15569 0.00000 2 2S 0.00001 0.00083 0.03481 0.35087 0.00000 3 2PX -0.00015 0.00000 0.00000 0.00000 0.32251 4 2PY 0.00000 -0.00002 -0.00120 -0.10678 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00009 -0.00491 0.00447 0.12946 0.00000 7 3PX 0.00330 -0.00006 0.00000 0.00000 -0.00528 8 3PY 0.00002 0.00120 -0.00008 -0.00116 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00121 -0.00759 0.02043 0.00000 11 4YY 0.00000 0.00018 -0.00791 -0.00647 0.00000 12 4ZZ 0.00001 0.00038 -0.00827 -0.01617 0.00000 13 4XY -0.00064 0.00001 0.00000 0.00000 -0.03106 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.68962 0.71419 0.00000 -0.11436 -0.14453 17 2S -0.01817 0.01899 0.00046 0.26077 0.32685 18 2PX 0.00092 -0.00104 -0.00011 -0.12852 -0.11172 19 2PY -0.00033 0.00049 0.00005 0.04783 0.06476 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00900 0.00864 -0.00140 0.18976 0.30300 22 3PX 0.00095 -0.00111 0.00059 -0.04691 -0.04770 23 3PY -0.00060 0.00041 -0.00022 0.01452 0.03008 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00518 -0.00532 -0.00028 0.01916 0.00322 26 4YY 0.00550 -0.00544 0.00020 -0.00282 0.00019 27 4ZZ 0.00558 -0.00571 0.00028 -0.00507 -0.00773 28 4XY 0.00009 -0.00038 0.00020 -0.00991 -0.01121 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.71416 0.68965 0.00000 -0.11436 0.14452 32 2S 0.01883 0.01834 0.00046 0.26078 -0.32685 33 2PX 0.00096 0.00101 0.00011 0.12853 -0.11172 34 2PY 0.00035 0.00048 0.00005 0.04783 -0.06476 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00930 0.00832 -0.00140 0.18976 -0.30300 37 3PX 0.00098 0.00107 -0.00059 0.04691 -0.04770 38 3PY 0.00061 0.00039 -0.00022 0.01452 -0.03008 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00537 -0.00514 -0.00028 0.01916 -0.00322 41 4YY -0.00569 -0.00524 0.00020 -0.00282 -0.00019 42 4ZZ -0.00577 -0.00551 0.00028 -0.00507 0.00773 43 4XY 0.00010 0.00037 -0.00020 0.00991 -0.01121 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A')--O (A')--O (A')--O (A")--O (A')--O EIGENVALUES -- -0.67823 -0.57496 -0.57203 -0.56499 -0.38155 1 1 N 1S 0.13748 -0.01610 0.00000 0.00000 0.00000 2 2S -0.34628 0.02590 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.36031 0.00000 -0.05335 4 2PY -0.12239 0.46583 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.46948 0.00000 6 3S -0.38765 0.09429 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08577 0.00000 0.06723 8 3PY -0.03911 0.20366 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.22532 0.00000 10 4XX 0.01521 0.01782 0.00000 0.00000 0.00000 11 4YY 0.00709 -0.02569 0.00000 0.00000 0.00000 12 4ZZ 0.00158 0.00350 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00508 0.00000 0.04137 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01986 0.00000 16 2 O 1S -0.11465 -0.03462 0.07995 0.00000 -0.00268 17 2S 0.25523 0.07311 -0.17057 0.00000 0.00773 18 2PX 0.18221 0.24135 -0.29374 0.00000 0.29167 19 2PY -0.13992 0.21011 0.22746 0.00000 0.40264 20 2PZ 0.00000 0.00000 0.00000 0.31333 0.00000 21 3S 0.40081 0.13859 -0.30768 0.00000 -0.02348 22 3PX 0.06316 0.11855 -0.13585 0.00000 0.20077 23 3PY -0.06240 0.11120 0.11298 0.00000 0.24966 24 3PZ 0.00000 0.00000 0.00000 0.16657 0.00000 25 4XX -0.02022 -0.02606 0.01820 0.00000 -0.01702 26 4YY -0.00663 0.01325 0.00560 0.00000 0.01327 27 4ZZ -0.00160 0.00093 -0.00134 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0.00041 0.00000 11 12 13 14 15 11 4YY 0.00300 12 4ZZ 0.00004 0.00069 13 4XY 0.00000 0.00000 0.00564 14 4XZ 0.00000 0.00000 0.00000 0.00517 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 16 2 O 1S 0.00002 0.00000 -0.00035 0.00000 0.00000 17 2S -0.00037 -0.00042 0.00339 0.00000 0.00000 18 2PX 0.00114 -0.00046 0.00789 0.00000 0.00000 19 2PY 0.00055 -0.00003 0.00113 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00817 0.00104 21 3S -0.00107 -0.00118 0.00202 0.00000 0.00000 22 3PX 0.00205 -0.00110 0.00170 0.00000 0.00000 23 3PY -0.00113 -0.00008 0.00285 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00778 0.00078 25 4XX 0.00025 -0.00017 0.00052 0.00000 0.00000 26 4YY -0.00009 0.00002 0.00005 0.00000 0.00000 27 4ZZ 0.00000 0.00002 -0.00007 0.00000 0.00000 28 4XY 0.00006 -0.00002 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00064 0.00025 30 4YZ 0.00000 0.00000 0.00000 0.00016 -0.00002 31 3 O 1S 0.00002 0.00000 -0.00035 0.00000 0.00000 32 2S -0.00037 -0.00042 0.00339 0.00000 0.00000 33 2PX 0.00114 -0.00046 0.00789 0.00000 0.00000 34 2PY 0.00055 -0.00003 0.00113 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00817 0.00104 36 3S -0.00107 -0.00118 0.00202 0.00000 0.00000 37 3PX 0.00205 -0.00110 0.00170 0.00000 0.00000 38 3PY -0.00113 -0.00008 0.00285 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00778 0.00078 40 4XX 0.00025 -0.00017 0.00052 0.00000 0.00000 41 4YY -0.00009 0.00002 0.00005 0.00000 0.00000 42 4ZZ 0.00000 0.00002 -0.00007 0.00000 0.00000 43 4XY 0.00006 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00064 0.00025 45 4YZ 0.00000 0.00000 0.00000 0.00016 -0.00002 16 17 18 19 20 16 2 O 1S 2.08074 17 2S -0.04477 0.54488 18 2PX 0.00000 0.00000 0.58691 19 2PY 0.00000 0.00000 0.00000 0.73383 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.65971 21 3S -0.04339 0.48086 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.15433 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.23035 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.21115 25 4XX -0.00038 -0.00352 0.00000 0.00000 0.00000 26 4YY -0.00038 -0.00501 0.00000 0.00000 0.00000 27 4ZZ -0.00043 -0.00338 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 33 2PX 0.00000 -0.00001 -0.00019 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S -0.00002 0.00043 -0.00168 0.00000 0.00000 37 3PX 0.00003 -0.00044 -0.00858 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00049 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00234 40 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.82381 22 3PX 0.00000 0.17126 23 3PY 0.00000 0.00000 0.29362 24 3PZ 0.00000 0.00000 0.00000 0.27151 25 4XX -0.01514 0.00000 0.00000 0.00000 0.00427 26 4YY -0.00897 0.00000 0.00000 0.00000 -0.00020 27 4ZZ -0.00324 0.00000 0.00000 0.00000 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00002 0.00003 0.00000 0.00000 0.00000 32 2S 0.00043 -0.00044 0.00000 0.00000 0.00000 33 2PX -0.00168 -0.00858 0.00000 0.00000 0.00004 34 2PY 0.00000 0.00000 -0.00049 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00234 0.00000 36 3S 0.00487 -0.00538 0.00000 0.00000 -0.00052 37 3PX -0.00538 -0.02974 0.00000 0.00000 -0.00020 38 3PY 0.00000 0.00000 -0.00122 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.01475 0.00000 40 4XX -0.00052 -0.00020 0.00000 0.00000 0.00009 41 4YY 0.00004 0.00010 0.00000 0.00000 0.00000 42 4ZZ 0.00003 0.00010 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00014 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00119 27 4ZZ 0.00007 0.00028 28 4XY 0.00000 0.00000 0.00201 29 4XZ 0.00000 0.00000 0.00000 0.00239 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00004 0.00003 0.00000 0.00000 0.00000 37 3PX 0.00010 0.00010 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00012 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.08074 32 2S -0.04477 0.54488 33 2PX 0.00000 0.00000 0.58691 34 2PY 0.00000 0.00000 0.00000 0.73383 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.65971 36 3S -0.04339 0.48086 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.15433 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.23035 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.21115 40 4XX -0.00038 -0.00352 0.00000 0.00000 0.00000 41 4YY -0.00038 -0.00501 0.00000 0.00000 0.00000 42 4ZZ -0.00043 -0.00338 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.82381 37 3PX 0.00000 0.17126 38 3PY 0.00000 0.00000 0.29362 39 3PZ 0.00000 0.00000 0.00000 0.27151 40 4XX -0.01514 0.00000 0.00000 0.00000 0.00427 41 4YY -0.00897 0.00000 0.00000 0.00000 -0.00020 42 4ZZ -0.00324 0.00000 0.00000 0.00000 -0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00119 42 4ZZ 0.00007 0.00028 43 4XY 0.00000 0.00000 0.00201 44 4XZ 0.00000 0.00000 0.00000 0.00239 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 N 1S 1.99229 0.99624 0.99604 0.00020 2 2S 0.86649 0.45360 0.41288 0.04072 3 2PX 0.78444 0.38735 0.39709 -0.00974 4 2PY 0.87356 0.55654 0.31703 0.23951 5 2PZ 0.65512 0.33358 0.32154 0.01204 6 3S 0.56533 0.35030 0.21503 0.13527 7 3PX 0.02109 0.00299 0.01810 -0.01511 8 3PY 0.31392 0.17111 0.14281 0.02830 9 3PZ 0.34110 0.17164 0.16946 0.00219 10 4XX 0.04227 0.01974 0.02253 -0.00280 11 4YY -0.00929 0.00004 -0.00933 0.00937 12 4ZZ -0.01480 -0.00783 -0.00696 -0.00087 13 4XY 0.04390 0.02123 0.02267 -0.00144 14 4XZ 0.03869 0.01929 0.01940 -0.00011 15 4YZ 0.00518 0.00213 0.00305 -0.00092 16 2 O 1S 1.99295 0.99645 0.99650 -0.00006 17 2S 0.94681 0.47878 0.46802 0.01076 18 2PX 0.88139 0.44127 0.44012 0.00115 19 2PY 1.00601 0.61650 0.38951 0.22700 20 2PZ 0.91936 0.45952 0.45984 -0.00032 21 3S 1.01163 0.50058 0.51105 -0.01047 22 3PX 0.37834 0.18378 0.19456 -0.01077 23 3PY 0.53586 0.30351 0.23235 0.07116 24 3PZ 0.54781 0.27078 0.27703 -0.00626 25 4XX 0.01125 0.00452 0.00673 -0.00220 26 4YY -0.00799 -0.00150 -0.00650 0.00500 27 4ZZ -0.00814 -0.00530 -0.00283 -0.00247 28 4XY 0.01231 0.00576 0.00655 -0.00079 29 4XZ 0.01096 0.00545 0.00551 -0.00006 30 4YZ 0.00182 0.00093 0.00089 0.00004 31 3 O 1S 1.99295 0.99645 0.99650 -0.00006 32 2S 0.94680 0.47878 0.46802 0.01076 33 2PX 0.88139 0.44127 0.44012 0.00115 34 2PY 1.00601 0.61650 0.38951 0.22700 35 2PZ 0.91936 0.45952 0.45984 -0.00032 36 3S 1.01163 0.50058 0.51105 -0.01047 37 3PX 0.37834 0.18378 0.19456 -0.01077 38 3PY 0.53586 0.30351 0.23235 0.07116 39 3PZ 0.54781 0.27077 0.27703 -0.00626 40 4XX 0.01125 0.00452 0.00673 -0.00220 41 4YY -0.00799 -0.00150 -0.00650 0.00500 42 4ZZ -0.00814 -0.00530 -0.00283 -0.00247 43 4XY 0.01231 0.00576 0.00655 -0.00079 44 4XZ 0.01096 0.00545 0.00551 -0.00006 45 4YZ 0.00182 0.00093 0.00089 0.00004 Condensed to atoms (all electrons): 1 2 3 1 N 6.025159 0.247071 0.247071 2 O 0.247071 8.072522 -0.079242 3 O 0.247071 -0.079242 8.072521 Mulliken atomic charges: 1 1 N 0.480700 2 O -0.240350 3 O -0.240350 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.480700 2 O -0.240350 3 O -0.240350 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.750953 -0.157173 -0.157174 2 O -0.157173 0.416557 0.022314 3 O -0.157174 0.022314 0.416557 Mulliken atomic spin densities: 1 1 N 0.436605 2 O 0.281698 3 O 0.281697 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.717209 2 O -0.358604 3 O -0.358605 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.717209 2 O -0.358604 3 O -0.358605 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.0863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3212 Z= 0.0000 Tot= 0.3212 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5907 YY= -15.2324 ZZ= -14.5502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7996 YY= 0.5587 ZZ= 1.2409 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7767 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3227 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.1446 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.4415 YYYY= -15.6324 ZZZZ= -10.0749 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.9117 XXZZ= -16.0283 YYZZ= -4.2158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.456135786221D+01 E-N=-6.112707206875D+02 KE= 2.033261658870D+02 Symmetry A' KE= 1.944895667383D+02 Symmetry A" KE= 8.836599148738D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -19.26565 29.02704 2 (A')--O -19.26564 29.02826 3 (A')--O -14.58715 21.96212 4 (A')--O -1.28183 2.64288 5 (A')--O -1.13640 2.91208 6 (A')--O -0.67823 2.97964 7 (A')--O -0.57496 2.08086 8 (A')--O -0.57203 2.69497 9 (A")--O -0.56499 1.92381 10 (A')--O -0.38155 2.64073 11 (A")--O -0.37746 2.50926 12 (A')--O -0.28766 2.79112 13 (A")--V -0.09027 2.83362 14 (A')--V 0.21021 3.74072 15 (A')--V 0.36968 2.91440 16 (A')--V 0.58381 2.00047 17 (A')--V 0.59072 2.38751 18 (A')--V 0.59288 2.92358 19 (A")--V 0.61180 2.48373 20 (A')--V 0.77972 2.65526 21 (A')--V 0.82022 2.85644 22 (A")--V 0.87939 3.34731 23 (A')--V 0.88921 2.97179 24 (A")--V 0.93813 3.21858 25 (A')--V 0.95238 2.97394 26 (A')--V 1.27337 2.39096 27 (A")--V 1.37165 2.75423 28 (A')--V 1.39010 2.85061 29 (A")--V 1.39936 2.61987 30 (A')--V 1.46788 2.83734 31 (A')--V 1.71166 2.88831 32 (A")--V 1.73075 2.83366 33 (A')--V 1.81284 3.03538 34 (A")--V 1.83236 3.05272 35 (A')--V 1.83285 3.43921 36 (A')--V 2.19676 3.77726 37 (A")--V 2.32441 3.61223 38 (A')--V 2.64162 4.47134 39 (A')--V 2.69444 4.33431 40 (A")--V 2.70405 4.04404 41 (A')--V 2.77156 5.30300 42 (A')--V 2.85835 5.70245 43 (A')--V 3.40648 9.09083 44 (A')--V 3.62611 10.06941 45 (A')--V 3.70482 9.68220 Orbital energies and kinetic energies (beta): 1 2 1 (A')--O -19.25674 29.03766 2 (A')--O -19.25672 29.03860 3 (A')--O -14.57652 21.97186 4 (A')--O -1.26314 2.61272 5 (A')--O -1.11489 2.87907 6 (A')--O -0.64487 3.02222 7 (A")--O -0.55406 1.91194 8 (A')--O -0.54825 2.68356 9 (A')--O -0.52978 1.93963 10 (A")--O -0.36986 2.49159 11 (A')--O -0.34106 2.54456 12 (A')--V -0.14304 2.65118 13 (A")--V -0.07378 2.81613 14 (A')--V 0.22347 3.70451 15 (A')--V 0.39541 2.78573 16 (A')--V 0.59688 2.20679 17 (A')--V 0.59886 3.00091 18 (A")--V 0.61971 2.50020 19 (A')--V 0.62078 2.27361 20 (A')--V 0.78556 2.69046 21 (A')--V 0.83812 2.89303 22 (A")--V 0.88370 3.36452 23 (A')--V 0.91488 3.06022 24 (A")--V 0.94473 3.22666 25 (A')--V 0.96899 3.08005 26 (A')--V 1.28909 2.40704 27 (A")--V 1.37681 2.75533 28 (A')--V 1.40295 2.88177 29 (A")--V 1.42014 2.62298 30 (A')--V 1.48848 2.82484 31 (A')--V 1.72944 2.87932 32 (A")--V 1.74222 2.83242 33 (A')--V 1.83406 3.05953 34 (A')--V 1.84221 3.45319 35 (A")--V 1.85525 3.05831 36 (A')--V 2.21389 3.78222 37 (A")--V 2.33458 3.60833 38 (A')--V 2.67039 4.45981 39 (A')--V 2.71457 4.31885 40 (A")--V 2.71497 4.04465 41 (A')--V 2.78133 5.30314 42 (A')--V 2.87519 5.72721 43 (A')--V 3.42450 9.13141 44 (A')--V 3.63861 10.08327 45 (A')--V 3.72452 9.66847 Total kinetic energy from orbitals= 2.033261658870D+02 Exact polarizability: 24.076 0.000 8.972 0.000 0.000 7.080 Approx polarizability: 60.778 0.000 13.270 0.000 0.000 9.717 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.46243 149.41411 53.31467 49.83918 2 O(17) 0.06738 -40.84321 -14.57387 -13.62383 3 O(17) 0.06738 -40.84335 -14.57392 -13.62388 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.506922 0.953927 -0.447005 2 Atom -0.674904 1.407374 -0.732470 3 Atom -0.674901 1.407370 -0.732469 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000002 0.000000 0.000000 2 Atom -0.288187 0.000000 0.000000 3 Atom 0.288188 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5069 -19.551 -6.976 -6.521 1.0000 0.0000 0.0000 1 N(14) Bbb -0.4470 -17.240 -6.152 -5.751 0.0000 0.0000 1.0000 Bcc 0.9539 36.791 13.128 12.272 0.0000 1.0000 0.0000 Baa -0.7325 53.001 18.912 17.679 0.0000 0.0000 1.0000 2 O(17) Bbb -0.7141 51.668 18.437 17.235 0.9909 0.1346 0.0000 Bcc 1.4465 -104.669 -37.349 -34.914 -0.1346 0.9909 0.0000 Baa -0.7325 53.001 18.912 17.679 0.0000 0.0000 1.0000 3 O(17) Bbb -0.7141 51.668 18.437 17.235 0.9909 -0.1346 0.0000 Bcc 1.4465 -104.669 -37.349 -34.914 0.1346 0.9909 0.0000 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001369 0.000062172 0.000000000 2 8 0.000029279 -0.000030795 0.000000000 3 8 -0.000030648 -0.000031377 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062172 RMS 0.000029053 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000001( 1) 0.000062( 4) 0.000000( 7) 2 O 0.000029( 2) -0.000031( 5) 0.000000( 8) 3 O -0.000031( 3) -0.000031( 6) 0.000000( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000062172 RMS 0.000029053 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5613578622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 64.5613578622 hartrees. Initial guess read from the read-write file: of initial guess= 0.7533 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1597823. SCF Done: E(UB+HF-LYP) = -205.072249188 A.U. after 12 cycles Convg = 0.2918D-08 -V/T = 2.0086 S**2 = 0.7533 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 11 NVA= 33 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1502517. 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 7.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 13.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26589 -19.26542 -14.58715 -1.28184 -1.13640 Alpha occ. eigenvalues -- -0.67824 -0.57501 -0.57197 -0.56500 -0.38155 Alpha occ. eigenvalues -- -0.37746 -0.28766 Alpha virt. eigenvalues -- -0.09027 0.21021 0.36968 0.58367 0.59071 Alpha virt. eigenvalues -- 0.59303 0.61180 0.77955 0.82039 0.87934 Alpha virt. eigenvalues -- 0.88917 0.93817 0.95242 1.27336 1.37165 Alpha virt. eigenvalues -- 1.39010 1.39936 1.46788 1.71165 1.73074 Alpha virt. eigenvalues -- 1.81284 1.83236 1.83285 2.19676 2.32441 Alpha virt. eigenvalues -- 2.64162 2.69443 2.70406 2.77156 2.85836 Alpha virt. eigenvalues -- 3.40647 3.62610 3.70483 Beta occ. eigenvalues -- -19.25686 -19.25663 -14.57651 -1.26314 -1.11489 Beta occ. eigenvalues -- -0.64489 -0.55406 -0.54824 -0.52978 -0.36986 Beta occ. eigenvalues -- -0.34106 Beta virt. eigenvalues -- -0.14304 -0.07378 0.22346 0.39540 0.59655 Beta virt. eigenvalues -- 0.59916 0.61970 0.62079 0.78543 0.83825 Beta virt. eigenvalues -- 0.88365 0.91482 0.94478 0.96906 1.28908 Beta virt. eigenvalues -- 1.37681 1.40295 1.42014 1.48848 1.72943 Beta virt. eigenvalues -- 1.74222 1.83406 1.84221 1.85526 2.21389 Beta virt. eigenvalues -- 2.33458 2.67039 2.71456 2.71497 2.78133 Beta virt. eigenvalues -- 2.87520 3.42450 3.63860 3.72453 Condensed to atoms (all electrons): 1 2 3 1 N 6.025230 0.245220 0.248859 2 O 0.245220 8.083587 -0.079234 3 O 0.248859 -0.079234 8.061494 Mulliken atomic charges: 1 1 N 0.480691 2 O -0.249572 3 O -0.231119 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.480691 2 O -0.249572 3 O -0.231119 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.750927 -0.158706 -0.155651 2 O -0.158706 0.413332 0.022307 3 O -0.155651 0.022307 0.419842 Mulliken atomic spin densities: 1 1 N 0.436570 2 O 0.276933 3 O 0.286498 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.717168 2 O -0.370648 3 O -0.346520 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.717168 2 O -0.370648 3 O -0.346520 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.0864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1157 Y= 0.3212 Z= 0.0000 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5908 YY= -15.2325 ZZ= -14.5502 XY= 0.0183 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7996 YY= 0.5587 ZZ= 1.2409 XY= 0.0183 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2994 YYY= -0.7768 ZZZ= 0.0000 XYY= -0.0440 XXY= -0.3226 XXZ= 0.0000 XZZ= -0.0393 YZZ= -0.1446 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.4421 YYYY= -15.6325 ZZZZ= -10.0750 XXXY= 0.0369 XXXZ= 0.0000 YYYX= 0.0204 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.9117 XXZZ= -16.0284 YYZZ= -4.2158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0068 N-N= 6.456135786221D+01 E-N=-6.112706923029D+02 KE= 2.033261503872D+02 Exact polarizability: 24.078 0.023 8.972 0.000 0.000 7.081 Approx polarizability: 60.775 0.135 13.270 0.000 0.000 9.717 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.46242 149.40922 53.31292 49.83755 2 O(17) 0.06764 -41.00181 -14.63046 -13.67673 3 O(17) 0.06714 -40.69822 -14.52214 -13.57546 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.506857 0.953843 -0.446987 2 Atom -0.662989 1.387997 -0.725007 3 Atom -0.686847 1.426810 -0.739963 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004033 0.000000 0.000000 2 Atom -0.293998 0.000000 0.000000 3 Atom 0.282209 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5069 -19.549 -6.975 -6.521 1.0000 -0.0028 0.0000 1 N(14) Bbb -0.4470 -17.239 -6.151 -5.750 0.0000 0.0000 1.0000 Bcc 0.9539 36.788 13.127 12.271 0.0028 1.0000 0.0000 Baa -0.7250 52.461 18.719 17.499 0.0000 0.0000 1.0000 2 O(17) Bbb -0.7043 50.963 18.185 16.999 0.9903 0.1391 0.0000 Bcc 1.4293 -103.424 -36.904 -34.498 -0.1391 0.9903 0.0000 Baa -0.7400 53.543 19.106 17.860 0.0000 0.0000 1.0000 3 O(17) Bbb -0.7239 52.379 18.690 17.472 0.9915 -0.1301 0.0000 Bcc 1.4638 -105.922 -37.796 -35.332 0.1301 0.9915 0.0000 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003320250 0.000074479 0.000000000 2 8 0.001708702 -0.000687589 0.000000000 3 8 0.001611548 0.000613110 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003320250 RMS 0.001390245 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5613578622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 64.5613578622 hartrees. Initial guess read from the read-write file: of initial guess= 0.7533 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1597823. SCF Done: E(UB+HF-LYP) = -205.072249180 A.U. after 12 cycles Convg = 0.2918D-08 -V/T = 2.0086 S**2 = 0.7533 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 11 NVA= 33 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1502517. 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 13.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26589 -19.26542 -14.58715 -1.28184 -1.13640 Alpha occ. eigenvalues -- -0.67824 -0.57501 -0.57197 -0.56500 -0.38155 Alpha occ. eigenvalues -- -0.37746 -0.28766 Alpha virt. eigenvalues -- -0.09027 0.21021 0.36968 0.58367 0.59071 Alpha virt. eigenvalues -- 0.59303 0.61180 0.77955 0.82039 0.87934 Alpha virt. eigenvalues -- 0.88917 0.93817 0.95242 1.27336 1.37165 Alpha virt. eigenvalues -- 1.39010 1.39936 1.46788 1.71165 1.73074 Alpha virt. eigenvalues -- 1.81284 1.83236 1.83285 2.19676 2.32441 Alpha virt. eigenvalues -- 2.64162 2.69443 2.70406 2.77156 2.85836 Alpha virt. eigenvalues -- 3.40647 3.62610 3.70483 Beta occ. eigenvalues -- -19.25685 -19.25663 -14.57651 -1.26314 -1.11489 Beta occ. eigenvalues -- -0.64489 -0.55406 -0.54824 -0.52978 -0.36986 Beta occ. eigenvalues -- -0.34106 Beta virt. eigenvalues -- -0.14304 -0.07378 0.22346 0.39540 0.59655 Beta virt. eigenvalues -- 0.59916 0.61970 0.62079 0.78543 0.83825 Beta virt. eigenvalues -- 0.88365 0.91482 0.94478 0.96906 1.28908 Beta virt. eigenvalues -- 1.37681 1.40295 1.42014 1.48848 1.72943 Beta virt. eigenvalues -- 1.74222 1.83406 1.84221 1.85526 2.21389 Beta virt. eigenvalues -- 2.33458 2.67039 2.71456 2.71497 2.78133 Beta virt. eigenvalues -- 2.87520 3.42450 3.63860 3.72453 Condensed to atoms (all electrons): 1 2 3 1 N 6.025230 0.248859 0.245220 2 O 0.248859 8.061495 -0.079234 3 O 0.245220 -0.079234 8.083586 Mulliken atomic charges: 1 1 N 0.480691 2 O -0.231120 3 O -0.249571 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.480691 2 O -0.231120 3 O -0.249571 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.750927 -0.155651 -0.158707 2 O -0.155651 0.419842 0.022307 3 O -0.158707 0.022307 0.413331 Mulliken atomic spin densities: 1 1 N 0.436570 2 O 0.286499 3 O 0.276932 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.717168 2 O -0.346520 3 O -0.370648 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.717168 2 O -0.346520 3 O -0.370648 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.0864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1156 Y= 0.3212 Z= 0.0000 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5908 YY= -15.2325 ZZ= -14.5502 XY= -0.0183 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7996 YY= 0.5587 ZZ= 1.2409 XY= -0.0183 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2994 YYY= -0.7768 ZZZ= 0.0000 XYY= 0.0440 XXY= -0.3226 XXZ= 0.0000 XZZ= 0.0393 YZZ= -0.1446 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.4421 YYYY= -15.6325 ZZZZ= -10.0750 XXXY= -0.0368 XXXZ= 0.0000 YYYX= -0.0203 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.9117 XXZZ= -16.0284 YYZZ= -4.2158 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0068 N-N= 6.456135786221D+01 E-N=-6.112706923390D+02 KE= 2.033261504028D+02 Exact polarizability: 24.078 -0.023 8.972 0.000 0.000 7.081 Approx polarizability: 60.775 -0.135 13.270 0.000 0.000 9.717 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.46242 149.40921 53.31292 49.83755 2 O(17) 0.06714 -40.69807 -14.52208 -13.57542 3 O(17) 0.06764 -41.00196 -14.63052 -13.67678 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.506857 0.953843 -0.446987 2 Atom -0.686849 1.426813 -0.739964 3 Atom -0.662987 1.387993 -0.725006 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004029 0.000000 0.000000 2 Atom -0.282208 0.000000 0.000000 3 Atom 0.293999 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5069 -19.549 -6.975 -6.521 1.0000 0.0028 0.0000 1 N(14) Bbb -0.4470 -17.239 -6.151 -5.750 0.0000 0.0000 1.0000 Bcc 0.9539 36.788 13.127 12.271 -0.0028 1.0000 0.0000 Baa -0.7400 53.543 19.106 17.860 0.0000 0.0000 1.0000 2 O(17) Bbb -0.7239 52.379 18.690 17.472 0.9915 0.1301 0.0000 Bcc 1.4638 -105.923 -37.796 -35.332 -0.1301 0.9915 0.0000 Baa -0.7250 52.461 18.719 17.499 0.0000 0.0000 1.0000 3 O(17) Bbb -0.7043 50.963 18.185 16.999 0.9903 -0.1391 0.0000 Bcc 1.4293 -103.423 -36.904 -34.498 0.1391 0.9903 0.0000 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003322986 0.000074477 0.000000000 2 8 -0.001612911 0.000613694 0.000000000 3 8 -0.001710075 -0.000688170 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322986 RMS 0.001391395 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5613578622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 64.5613578622 hartrees. Initial guess read from the read-write file: of initial guess= 0.7533 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1597823. SCF Done: E(UB+HF-LYP) = -205.071983403 A.U. after 11 cycles Convg = 0.1520D-08 -V/T = 2.0086 S**2 = 0.7533 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 11 NVA= 33 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1502517. 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 7.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 13.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26572 -19.26571 -14.58700 -1.28181 -1.13650 Alpha occ. eigenvalues -- -0.67812 -0.57525 -0.57172 -0.56504 -0.38166 Alpha occ. eigenvalues -- -0.37736 -0.28784 Alpha virt. eigenvalues -- -0.09034 0.21040 0.36899 0.58220 0.59085 Alpha virt. eigenvalues -- 0.59175 0.61106 0.78039 0.82103 0.87966 Alpha virt. eigenvalues -- 0.88934 0.93834 0.95271 1.27305 1.37163 Alpha virt. eigenvalues -- 1.38973 1.39929 1.46784 1.71148 1.73092 Alpha virt. eigenvalues -- 1.81289 1.83239 1.83286 2.19674 2.32445 Alpha virt. eigenvalues -- 2.64127 2.69434 2.70402 2.77173 2.85856 Alpha virt. eigenvalues -- 3.40619 3.62618 3.70493 Beta occ. eigenvalues -- -19.25677 -19.25675 -14.57646 -1.26311 -1.11492 Beta occ. eigenvalues -- -0.64468 -0.55415 -0.54786 -0.53028 -0.36970 Beta occ. eigenvalues -- -0.34094 Beta virt. eigenvalues -- -0.14344 -0.07394 0.22365 0.39467 0.59736 Beta virt. eigenvalues -- 0.59774 0.61865 0.61892 0.78623 0.83883 Beta virt. eigenvalues -- 0.88399 0.91514 0.94495 0.96954 1.28871 Beta virt. eigenvalues -- 1.37680 1.40259 1.41993 1.48836 1.72936 Beta virt. eigenvalues -- 1.74246 1.83414 1.84224 1.85532 2.21382 Beta virt. eigenvalues -- 2.33456 2.66990 2.71445 2.71488 2.78154 Beta virt. eigenvalues -- 2.87537 3.42419 3.63876 3.72456 Condensed to atoms (all electrons): 1 2 3 1 N 6.033701 0.245765 0.245766 2 O 0.245765 8.071258 -0.079639 3 O 0.245766 -0.079639 8.071257 Mulliken atomic charges: 1 1 N 0.474768 2 O -0.237384 3 O -0.237384 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.474768 2 O -0.237384 3 O -0.237384 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.746822 -0.156813 -0.156813 2 O -0.156813 0.417780 0.022436 3 O -0.156813 0.022436 0.417780 Mulliken atomic spin densities: 1 1 N 0.433196 2 O 0.283402 3 O 0.283402 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.709550 2 O -0.354775 3 O -0.354775 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.709550 2 O -0.354775 3 O -0.354775 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.0763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2781 Z= 0.0000 Tot= 0.2781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5672 YY= -15.2402 ZZ= -14.5524 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7806 YY= 0.5464 ZZ= 1.2342 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.8274 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.3635 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.1579 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.3747 YYYY= -15.6556 ZZZZ= -10.0792 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.8966 XXZZ= -16.0211 YYZZ= -4.2198 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.456135786221D+01 E-N=-6.112717462916D+02 KE= 2.033274337396D+02 Exact polarizability: 24.101 0.000 8.982 0.000 0.000 7.083 Approx polarizability: 60.963 0.000 13.285 0.000 0.000 9.721 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.45748 147.81391 52.74367 49.30541 2 O(17) 0.06621 -40.13546 -14.32133 -13.38775 3 O(17) 0.06621 -40.13561 -14.32138 -13.38780 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.502940 0.947472 -0.444532 2 Atom -0.678425 1.413723 -0.735297 3 Atom -0.678423 1.413719 -0.735296 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000002 0.000000 0.000000 2 Atom -0.289075 0.000000 0.000000 3 Atom 0.289076 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5029 -19.397 -6.921 -6.470 1.0000 0.0000 0.0000 1 N(14) Bbb -0.4445 -17.145 -6.118 -5.719 0.0000 0.0000 1.0000 Bcc 0.9475 36.542 13.039 12.189 0.0000 1.0000 0.0000 Baa -0.7353 53.206 18.985 17.747 0.0000 0.0000 1.0000 2 O(17) Bbb -0.7176 51.927 18.529 17.321 0.9909 0.1344 0.0000 Bcc 1.4529 -105.133 -37.514 -35.069 -0.1344 0.9909 0.0000 Baa -0.7353 53.206 18.985 17.747 0.0000 0.0000 1.0000 3 O(17) Bbb -0.7176 51.927 18.529 17.321 0.9909 -0.1344 0.0000 Bcc 1.4529 -105.133 -37.514 -35.069 0.1344 0.9909 0.0000 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001371 -0.000405046 0.000000000 2 8 0.000267945 0.000202816 0.000000000 3 8 -0.000269316 0.000202231 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405046 RMS 0.000208279 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5613578622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 64.5613578622 hartrees. Initial guess read from the read-write file: of initial guess= 0.7533 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1597823. SCF Done: E(UB+HF-LYP) = -205.072461020 A.U. after 11 cycles Convg = 0.1530D-08 -V/T = 2.0086 S**2 = 0.7533 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 11 NVA= 33 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1502517. 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. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 13.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26558 -19.26557 -14.58731 -1.28186 -1.13631 Alpha occ. eigenvalues -- -0.67835 -0.57468 -0.57234 -0.56495 -0.38144 Alpha occ. eigenvalues -- -0.37756 -0.28748 Alpha virt. eigenvalues -- -0.09021 0.21003 0.37037 0.58467 0.59135 Alpha virt. eigenvalues -- 0.59400 0.61253 0.77904 0.81941 0.87912 Alpha virt. eigenvalues -- 0.88908 0.93792 0.95205 1.27369 1.37166 Alpha virt. eigenvalues -- 1.39046 1.39944 1.46793 1.71184 1.73058 Alpha virt. eigenvalues -- 1.81278 1.83233 1.83285 2.19678 2.32437 Alpha virt. eigenvalues -- 2.64198 2.69454 2.70408 2.77138 2.85815 Alpha virt. eigenvalues -- 3.40676 3.62603 3.70472 Beta occ. eigenvalues -- -19.25672 -19.25670 -14.57657 -1.26317 -1.11487 Beta occ. eigenvalues -- -0.64506 -0.55396 -0.54865 -0.52929 -0.37002 Beta occ. eigenvalues -- -0.34118 Beta virt. eigenvalues -- -0.14264 -0.07363 0.22329 0.39612 0.59628 Beta virt. eigenvalues -- 0.59998 0.62049 0.62301 0.78488 0.83741 Beta virt. eigenvalues -- 0.88341 0.91462 0.94451 0.96845 1.28948 Beta virt. eigenvalues -- 1.37683 1.40332 1.42035 1.48860 1.72952 Beta virt. eigenvalues -- 1.74198 1.83397 1.84218 1.85518 2.21396 Beta virt. eigenvalues -- 2.33460 2.67088 2.71469 2.71505 2.78111 Beta virt. eigenvalues -- 2.87501 3.42482 3.63846 3.72448 Condensed to atoms (all electrons): 1 2 3 1 N 6.016674 0.248351 0.248351 2 O 0.248351 8.073812 -0.078851 3 O 0.248351 -0.078851 8.073811 Mulliken atomic charges: 1 1 N 0.486624 2 O -0.243312 3 O -0.243312 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.486624 2 O -0.243312 3 O -0.243312 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.755064 -0.157524 -0.157525 2 O -0.157524 0.415324 0.022194 3 O -0.157525 0.022194 0.415323 Mulliken atomic spin densities: 1 1 N 0.440015 2 O 0.279993 3 O 0.279992 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.724904 2 O -0.362452 3 O -0.362452 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.724904 2 O -0.362452 3 O -0.362452 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.0964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3643 Z= 0.0000 Tot= 0.3643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6142 YY= -15.2247 ZZ= -14.5480 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8186 YY= 0.5709 ZZ= 1.2477 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7262 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2819 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.1314 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.5082 YYYY= -15.6095 ZZZZ= -10.0707 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.9268 XXZZ= -16.0355 YYZZ= -4.2118 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.456135786221D+01 E-N=-6.112696287107D+02 KE= 2.033248691409D+02 Exact polarizability: 24.055 0.000 8.962 0.000 0.000 7.078 Approx polarizability: 60.593 0.000 13.254 0.000 0.000 9.713 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.46740 151.02050 53.88787 50.37502 2 O(17) 0.06855 -41.55428 -14.82760 -13.86102 3 O(17) 0.06855 -41.55443 -14.82765 -13.86107 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.510904 0.960383 -0.449479 2 Atom -0.671375 1.401015 -0.729639 3 Atom -0.671373 1.401011 -0.729638 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000002 0.000000 0.000000 2 Atom -0.287298 0.000000 0.000000 3 Atom 0.287299 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5109 -19.704 -7.031 -6.573 1.0000 0.0000 0.0000 1 N(14) Bbb -0.4495 -17.335 -6.186 -5.782 0.0000 0.0000 1.0000 Bcc 0.9604 37.040 13.217 12.355 0.0000 1.0000 0.0000 Baa -0.7296 52.796 18.839 17.611 0.0000 0.0000 1.0000 2 O(17) Bbb -0.7105 51.409 18.344 17.148 0.9909 0.1348 0.0000 Bcc 1.4401 -104.205 -37.183 -34.759 -0.1348 0.9909 0.0000 Baa -0.7296 52.796 18.839 17.611 0.0000 0.0000 1.0000 3 O(17) Bbb -0.7105 51.409 18.344 17.148 0.9909 -0.1348 0.0000 Bcc 1.4401 -104.205 -37.183 -34.759 0.1348 0.9909 0.0000 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001365 0.000547852 0.000000000 2 8 -0.000208139 -0.000273636 0.000000000 3 8 0.000206774 -0.000274216 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547852 RMS 0.000244106 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 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. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.5613578622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 45 NBsUse= 45 1.00D-06 NBFU= 45 The nuclear repulsion energy is now 64.5613578622 hartrees. Initial guess read from the read-write file: of initial guess= 0.7533 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 integrals in memory in canonical form, NReq= 1597823. SCF Done: E(UB+HF-LYP) = -205.072218835 A.U. after 9 cycles Convg = 0.8931D-08 -V/T = 2.0086 S**2 = 0.7533 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 12 NOB= 11 NVA= 33 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1502517. 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. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 13.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.26565 -19.26564 -14.58716 -1.28183 -1.13640 Alpha occ. eigenvalues -- -0.67823 -0.57497 -0.57203 -0.56499 -0.38155 Alpha occ. eigenvalues -- -0.37745 -0.28766 Alpha virt. eigenvalues -- -0.09027 0.21021 0.36968 0.58371 0.59071 Alpha virt. eigenvalues -- 0.59288 0.61190 0.77972 0.82021 0.87940 Alpha virt. eigenvalues -- 0.88921 0.93813 0.95238 1.27337 1.37165 Alpha virt. eigenvalues -- 1.39010 1.39936 1.46788 1.71166 1.73075 Alpha virt. eigenvalues -- 1.81284 1.83236 1.83285 2.19676 2.32441 Alpha virt. eigenvalues -- 2.64162 2.69444 2.70405 2.77156 2.85835 Alpha virt. eigenvalues -- 3.40647 3.62611 3.70482 Beta occ. eigenvalues -- -19.25674 -19.25673 -14.57652 -1.26314 -1.11489 Beta occ. eigenvalues -- -0.64487 -0.55406 -0.54825 -0.52978 -0.36986 Beta occ. eigenvalues -- -0.34106 Beta virt. eigenvalues -- -0.14304 -0.07378 0.22347 0.39540 0.59676 Beta virt. eigenvalues -- 0.59885 0.61955 0.62104 0.78555 0.83811 Beta virt. eigenvalues -- 0.88371 0.91488 0.94473 0.96899 1.28909 Beta virt. eigenvalues -- 1.37681 1.40295 1.42014 1.48848 1.72944 Beta virt. eigenvalues -- 1.74222 1.83406 1.84221 1.85525 2.21389 Beta virt. eigenvalues -- 2.33458 2.67039 2.71457 2.71497 2.78132 Beta virt. eigenvalues -- 2.87519 3.42450 3.63861 3.72452 Condensed to atoms (all electrons): 1 2 3 1 N 6.025194 0.247055 0.247056 2 O 0.247055 8.072533 -0.079240 3 O 0.247056 -0.079240 8.072531 Mulliken atomic charges: 1 1 N 0.480695 2 O -0.240348 3 O -0.240347 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.480695 2 O -0.240348 3 O -0.240347 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.750951 -0.157174 -0.157175 2 O -0.157174 0.416559 0.022314 3 O -0.157175 0.022314 0.416559 Mulliken atomic spin densities: 1 1 N 0.436602 2 O 0.281699 3 O 0.281698 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 N 0.717230 2 O -0.358615 3 O -0.358615 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.717230 2 O -0.358615 3 O -0.358615 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.0863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3212 Z= -0.0340 Tot= 0.3230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5907 YY= -15.2324 ZZ= -14.5502 XY= 0.0000 XZ= 0.0000 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7996 YY= 0.5587 ZZ= 1.2409 XY= 0.0000 XZ= 0.0000 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7767 ZZZ= -0.0280 XYY= 0.0000 XXY= -0.3227 XXZ= -0.0351 XZZ= 0.0000 YZZ= -0.1446 YYZ= -0.0124 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.4415 YYYY= -15.6324 ZZZZ= -10.0750 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -0.0042 ZZZX= 0.0000 ZZZY= -0.0031 XXYY= -16.9117 XXZZ= -16.0283 YYZZ= -4.2158 XXYZ= 0.0034 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.456135786221D+01 E-N=-6.112706982626D+02 KE= 2.033261540371D+02 Exact polarizability: 24.078 0.000 8.972 0.000 0.002 7.081 Approx polarizability: 60.778 0.000 13.270 0.000 0.002 9.717 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.46243 149.41260 53.31413 49.83868 2 O(17) 0.06737 -40.84190 -14.57340 -13.62339 3 O(17) 0.06737 -40.84204 -14.57345 -13.62344 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.506917 0.953920 -0.447003 2 Atom -0.674907 1.407367 -0.732460 3 Atom -0.674905 1.407364 -0.732459 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000002 0.000000 0.000353 2 Atom -0.288192 -0.000551 0.005692 3 Atom 0.288193 0.000551 0.005692 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5069 -19.551 -6.976 -6.521 1.0000 0.0000 0.0000 1 N(14) Bbb -0.4470 -17.240 -6.152 -5.751 0.0000 -0.0003 1.0000 Bcc 0.9539 36.791 13.128 12.272 0.0000 1.0000 0.0003 Baa -0.7325 53.002 18.912 17.679 -0.0115 -0.0042 0.9999 2 O(17) Bbb -0.7141 51.669 18.437 17.235 0.9908 0.1346 0.0120 Bcc 1.4465 -104.670 -37.349 -34.914 -0.1346 0.9909 0.0026 Baa -0.7325 53.002 18.912 17.679 0.0115 -0.0042 0.9999 3 O(17) Bbb -0.7141 51.668 18.437 17.235 0.9908 -0.1346 -0.0120 Bcc 1.4465 -104.670 -37.349 -34.914 0.1346 0.9909 0.0026 --------------------------------------------------------------------------------- ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001317 0.000063168 -0.000267971 2 8 0.000030072 -0.000031301 0.000133986 3 8 -0.000031389 -0.000031867 0.000133984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267971 RMS 0.000113328 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.2711176406D-08 Isotropic polarizability= 13.38 Bohr**3. 1 2 3 1 0.240778D+02 2 -0.288708D-04 0.897197D+01 3 0.000000D+00 0.000000D+00 0.708066D+01 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.1279768901D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 3.7740472492D-04 Max difference in off-diagonal hyperpolarizabilities= 2.4114162430D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.405159D-04 K= 2 block: 1 2 1 0.122786D+02 2 -0.490524D-04 0.531549D+01 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.710219D-05 0.113891D+01 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -30.7800 -12.9692 -8.5343 -0.0013 -0.0013 -0.0008 Low frequencies --- 748.9228 1404.2785 1720.9914 Diagonal vibrational polarizability: 2.9399569 0.3832771 0.0000000 Diagonal vibrational hyperpolarizability: -0.0000754 5.1583904 0.0000000 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 -- 748.9228 1404.2785 1720.9914 Red. masses -- 15.1675 15.3152 14.6239 Frc consts -- 5.0123 17.7942 25.5194 IR Inten -- 7.8655 0.4318 323.5678 Raman Activ -- 1.6656 19.7024 5.9417 Depolar (P) -- 0.7132 0.1830 0.7500 Depolar (U) -- 0.8326 0.3093 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.64 0.00 0.00 0.58 0.00 0.83 0.00 0.00 2 8 -0.46 -0.28 0.00 0.51 -0.26 0.00 -0.36 0.15 0.00 3 8 0.46 -0.28 0.00 -0.51 -0.26 0.00 -0.36 -0.15 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 45.99290 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 7.73429 139.95252 147.68681 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.19867 0.61888 0.58647 Rotational constants (GHZ): 233.34279 12.89538 12.22006 Zero-point vibrational energy 23172.8 (Joules/Mol) 5.53844 (Kcal/Mol) Vibrational temperatures: 1077.53 2020.44 2476.12 (Kelvin) Zero-point correction= 0.008826 (Hartree/Particle) Thermal correction to Energy= 0.011762 Thermal correction to Enthalpy= 0.012707 Thermal correction to Gibbs Free Energy= -0.015214 Sum of electronic and zero-point Energies= -205.063380 Sum of electronic and thermal Energies= -205.060444 Sum of electronic and thermal Enthalpies= -205.059500 Sum of electronic and thermal Free Energies= -205.087420 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.381 6.838 58.764 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 19.708 Vibrational 5.604 0.877 0.275 Q Log10(Q) Ln(Q) Total Bot 0.995419D+07 6.998006 16.113504 Total V=0 0.114210D+12 11.057704 25.461303 Vib (Bot) 0.896947D-04 -4.047233 -9.319099 Vib (V=0) 0.102912D+01 0.012464 0.028700 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.122600D+08 7.088491 16.321855 Rotational 0.452603D+04 3.655718 8.417601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001369 0.000062172 0.000000000 2 8 0.000029279 -0.000030795 0.000000000 3 8 -0.000030648 -0.000031377 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062172 RMS 0.000029053 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000001( 1) 0.000062( 4) 0.000000( 7) 2 O 0.000029( 2) -0.000031( 5) 0.000000( 8) 3 O -0.000031( 3) -0.000031( 6) 0.000000( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000062172 RMS 0.000029053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 1.03448 Y1 -0.00001 0.44005 Z1 0.00000 0.00000 -0.00035 X2 -0.51723 0.23441 0.00000 0.66385 Y2 0.22042 -0.22003 0.00000 -0.22742 0.15696 Z2 0.00000 0.00000 0.00017 0.00000 0.00000 X3 -0.51725 -0.23440 0.00000 -0.14663 0.00700 Y3 -0.22042 -0.22002 0.00000 -0.00699 0.06307 Z3 0.00000 0.00000 0.00017 0.00000 0.00000 Z2 X3 Y3 Z3 Z2 -0.00014 X3 0.00000 0.66388 Y3 0.00000 0.22740 0.15695 Z3 -0.00004 0.00000 0.00000 -0.00014 Eigenvalues --- 0.32220 1.14774 1.64397 Angle between quadratic step and forces= 32.93 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y1 0.61991 0.00006 0.00000 0.00010 0.00010 0.62001 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.09162 0.00003 0.00000 -0.00001 -0.00001 2.09162 Y2 -0.27125 -0.00003 0.00000 -0.00005 -0.00005 -0.27130 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.09163 -0.00003 0.00000 0.00001 0.00001 -2.09163 Y3 -0.27117 -0.00003 0.00000 -0.00005 -0.00005 -0.27122 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-4.410518D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|UB3LYP|6-31G(d)|N1O2(2)|PCUSER|06-Jan-2011|0||# UB3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Nitrogen Oxide||0,2|N,0.0000052 878,0.3280434038,0.|O,1.1068394296,-0.1435384724,0.|O,-1.1068440564,-0 .1434995059,0.||Version=x86-Win32-G03RevB.04|State=2-A'|HF=-205.072206 2|S2=0.753297|S2-1=0.|S2A=0.750007|RMSD=7.537e-009|RMSF=2.905e-005|Dip ole=0.,0.1263751,0.|DipoleDeriv=1.7576564,-0.0000258,0.,-0.0000247,0.2 521489,0.,0.,0.,0.1418214,-0.8788232,-0.1259262,0.,0.3442823,-0.126078 6,0.,0.,0.,-0.0709112,-0.8788333,0.125952,0.,-0.3442575,-0.1260703,0., 0.,0.,-0.0709102|Polar=24.0778116,-0.0002724,8.971971,0.,0.,7.0806649| PolarDeriv=0.0002976,4.8829986,-0.0000811,0.,0.,0.0000104,6.9032651,-0 .0001266,5.1816772,0.,0.,0.5689501,0.,0.,0.,0.0000303,2.1225121,0.,10. 4377465,-2.4415951,0.3613742,0.,0.,0.4408679,-3.4516464,4.651438,-2.59 10102,0.,0.,-0.2844826,0.,0.,0.,4.0631951,-1.0613284,0.,-10.4380441,-2 .4414035,-0.3612931,0.,0.,-0.4408783,-3.4516187,-4.6513114,-2.5906669, 0.,0.,-0.2844675,0.,0.,0.,-4.0632254,-1.0611837,0.|HyperPolar=0.000553 2,12.2785827,-0.0003592,5.3154901,0.,0.,0.,0.0000113,1.1389146,0.|PG=C S [SG(N1O2)]|NImag=0||1.03448006,-0.00000715,0.44005257,0.,0.,-0.00034 920,-0.51722889,0.23440695,0.,0.66385417,0.22042259,-0.22003377,0.,-0. 22741848,0.15696254,0.,0.,0.00017427,0.,0.,-0.00013788,-0.51725117,-0. 23439980,0.,-0.14662528,0.00699589,0.,0.66387645,-0.22041544,-0.220018 81,0.,-0.00698847,0.06307122,0.,0.22740391,0.15694758,0.,0.,0.00017492 ,0.,0.,-0.00003639,0.,0.,-0.00013853||-0.00000137,-0.00006217,0.,-0.00 002928,0.00003079,0.,0.00003065,0.00003138,0.|||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Jan 06 12:04:40 2011.