Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3716. 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 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/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; 4/69=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=5,16=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; ------------ N-Methylurea ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.57032 0.25876 -0.11149 O 1.79334 0.26186 -0.157 N -0.18013 1.42882 -0.05676 H 0.36739 2.24262 -0.30418 N -0.1662 -0.91012 -0.08487 H 0.42761 -1.71619 0.0515 H -1.11154 1.42327 -0.45258 C -1.54516 -1.01061 0.36583 H -1.81143 -2.06787 0.43672 H -2.2361 -0.55476 -0.35569 H -1.70939 -0.54179 1.34557 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 6 0 0.570324 0.258756 -0.111486 2 8 0 1.793342 0.261863 -0.157001 3 7 0 -0.180127 1.428825 -0.056762 4 1 0 0.367390 2.242625 -0.304183 5 7 0 -0.166199 -0.910115 -0.084869 6 1 0 0.427606 -1.716187 0.051499 7 1 0 -1.111539 1.423267 -0.452583 8 6 0 -1.545156 -1.010614 0.365835 9 1 0 -1.811425 -2.067866 0.436718 10 1 0 -2.236103 -0.554765 -0.355686 11 1 0 -1.709390 -0.541794 1.345573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.223869 0.000000 3 N 1.391126 2.294870 0.000000 4 H 2.003509 2.445081 1.011565 0.000000 5 N 1.381823 2.284412 2.339150 3.205088 0.000000 6 H 1.986790 2.412755 3.205021 3.975214 1.010422 7 H 2.073909 3.142382 1.012044 1.697233 2.544318 8 C 2.512845 3.610834 2.827146 3.832795 1.454220 9 H 3.374378 4.332954 3.889923 4.886359 2.078271 10 H 2.932146 4.116161 2.872459 3.821808 2.117573 11 H 2.821524 3.895218 2.861561 3.845478 2.136179 6 7 8 9 10 6 H 0.000000 7 H 3.532597 0.000000 8 C 2.118592 2.604153 0.000000 9 H 2.298985 3.669975 1.092569 0.000000 10 H 2.934288 2.277421 1.098088 1.760037 0.000000 11 H 2.760540 2.729883 1.098477 1.779136 1.780976 11 11 H 0.000000 Stoichiometry C2H6N2O Framework group C1[X(C2H6N2O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625543 -0.113438 -0.021922 2 8 0 1.626972 -0.810410 0.074131 3 7 0 0.669874 1.275193 0.048577 4 1 0 1.610413 1.630837 -0.061728 5 7 0 -0.637297 -0.650757 -0.183037 6 1 0 -0.630648 -1.652431 -0.050528 7 1 0 -0.032307 1.806039 -0.450800 8 6 0 -1.879037 0.053056 0.095321 9 1 0 -2.703322 -0.662075 0.041951 10 1 0 -2.077941 0.826728 -0.658115 11 1 0 -1.889045 0.525426 1.086996 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7387786 4.1463129 2.9951519 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.182105878228 -0.214367398034 -0.041425860933 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.182105878228 -0.214367398034 -0.041425860933 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.182105878228 -0.214367398034 -0.041425860933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.182105878228 -0.214367398034 -0.041425860933 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 3.074531518821 -1.531452609331 0.140087095040 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 3.074531518821 -1.531452609331 0.140087095040 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 3.074531518821 -1.531452609331 0.140087095040 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 3.074531518821 -1.531452609331 0.140087095040 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 1.265878253686 2.409764967081 0.091797363938 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 N3 Shell 10 SP 3 bf 32 - 35 1.265878253686 2.409764967081 0.091797363938 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 N3 Shell 11 SP 1 bf 36 - 39 1.265878253686 2.409764967081 0.091797363938 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 1.265878253686 2.409764967081 0.091797363938 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.043238620066 3.081835763617 -0.116649201573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.043238620066 3.081835763617 -0.116649201573 0.1612777588D+00 0.1000000000D+01 Atom N5 Shell 15 S 6 bf 48 - 48 -1.204316702188 -1.229752704736 -0.345890517468 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 N5 Shell 16 SP 3 bf 49 - 52 -1.204316702188 -1.229752704736 -0.345890517468 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 N5 Shell 17 SP 1 bf 53 - 56 -1.204316702188 -1.229752704736 -0.345890517468 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 18 D 1 bf 57 - 62 -1.204316702188 -1.229752704736 -0.345890517468 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.191752806814 -3.122641496029 -0.095483469660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.191752806814 -3.122641496029 -0.095483469660 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.061051821537 3.412918892053 -0.851889010399 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.061051821537 3.412918892053 -0.851889010399 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -3.550866230418 0.100261204730 0.180131304734 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 -3.550866230418 0.100261204730 0.180131304734 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 -3.550866230418 0.100261204730 0.180131304734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -3.550866230418 0.100261204730 0.180131304734 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.108538884551 -1.251140967934 0.079276671814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.108538884551 -1.251140967934 0.079276671814 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.926738917354 1.562289694081 -1.243656916464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.926738917354 1.562289694081 -1.243656916464 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.569777087724 0.992910312277 2.054124577861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.569777087724 0.992910312277 2.054124577861 0.1612777588D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1730440717 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-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: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -264.567956967 A.U. after 14 cycles Convg = 0.3342D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 15 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 183 with in-core refinement. Isotropic polarizability for W= 0.000000 36.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 1-A. Alpha occ. eigenvalues -- -19.09334 -14.35035 -14.34609 -10.30107 -10.22950 Alpha occ. eigenvalues -- -1.02988 -0.91968 -0.88225 -0.70762 -0.60188 Alpha occ. eigenvalues -- -0.54022 -0.49204 -0.46918 -0.45488 -0.40620 Alpha occ. eigenvalues -- -0.39561 -0.39137 -0.26869 -0.25188 -0.24048 Alpha virt. eigenvalues -- 0.05767 0.06864 0.09811 0.12483 0.14456 Alpha virt. eigenvalues -- 0.15744 0.18475 0.19997 0.28093 0.33501 Alpha virt. eigenvalues -- 0.40704 0.51280 0.53080 0.54510 0.59177 Alpha virt. eigenvalues -- 0.62385 0.66525 0.68947 0.72476 0.76049 Alpha virt. eigenvalues -- 0.79160 0.82442 0.84735 0.87338 0.88116 Alpha virt. eigenvalues -- 0.88845 0.91806 0.92999 0.96452 1.03881 Alpha virt. eigenvalues -- 1.05576 1.06894 1.14783 1.20211 1.32631 Alpha virt. eigenvalues -- 1.37202 1.41912 1.50110 1.54025 1.68164 Alpha virt. eigenvalues -- 1.75230 1.79037 1.82309 1.85374 1.90538 Alpha virt. eigenvalues -- 1.96405 2.00609 2.04885 2.07201 2.18230 Alpha virt. eigenvalues -- 2.21359 2.27813 2.29456 2.40801 2.47807 Alpha virt. eigenvalues -- 2.57304 2.60354 2.62087 2.67884 2.92562 Alpha virt. eigenvalues -- 3.04238 3.11198 3.81743 3.90735 4.05313 Alpha virt. eigenvalues -- 4.26911 4.41915 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09334 -14.35035 -14.34609 -10.30107 -10.22950 1 1 C 1S -0.00002 0.00003 0.00002 0.99287 0.00001 2 2S 0.00043 0.00020 0.00021 0.04789 -0.00025 3 2PX -0.00002 -0.00028 0.00002 -0.00004 0.00001 4 2PY 0.00003 -0.00013 0.00029 -0.00002 -0.00007 5 2PZ 0.00000 -0.00005 0.00003 0.00003 -0.00004 6 3S -0.00281 -0.00050 -0.00059 -0.00627 -0.00028 7 3PX -0.00375 0.00001 0.00000 0.00368 -0.00119 8 3PY 0.00298 -0.00004 0.00002 -0.00357 0.00111 9 3PZ -0.00034 0.00011 -0.00013 0.00027 0.00002 10 4XX -0.00062 0.00011 0.00004 -0.00848 -0.00001 11 4YY -0.00031 0.00009 0.00008 -0.00873 -0.00004 12 4ZZ -0.00007 -0.00001 -0.00002 -0.00962 -0.00009 13 4XY 0.00047 0.00003 0.00001 -0.00031 0.00011 14 4XZ 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0.00000 0.00000 83 2S 0.00010 0.00092 -0.00042 -0.00003 0.00000 84 10 H 1S -0.00198 -0.00001 0.00004 0.00000 0.00007 85 2S -0.00843 -0.00033 0.00048 0.00006 0.00015 86 11 H 1S -0.00626 -0.00001 0.00002 0.00001 0.00002 87 2S -0.02697 -0.00022 0.00026 -0.00007 0.00003 61 62 63 64 65 61 4XZ 0.00068 62 4YZ 0.00000 0.00040 63 6 H 1S 0.00000 0.00059 0.20475 64 2S 0.00000 0.00006 0.06282 0.06650 65 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.20584 66 2S 0.00000 0.00001 0.00001 -0.00020 0.06897 67 8 C 1S -0.00002 -0.00001 0.00000 0.00007 0.00000 68 2S 0.00024 0.00008 -0.00022 -0.00121 0.00000 69 2PX 0.00036 0.00023 -0.00037 -0.00167 0.00000 70 2PY 0.00022 0.00001 -0.00063 -0.00475 -0.00001 71 2PZ 0.00076 0.00025 -0.00001 -0.00002 0.00000 72 3S 0.00010 0.00005 -0.00374 -0.00242 -0.00033 73 3PX 0.00003 0.00004 -0.00193 -0.00110 0.00012 74 3PY 0.00003 -0.00001 -0.00469 -0.00868 -0.00015 75 3PZ 0.00046 0.00013 -0.00009 -0.00007 -0.00009 76 4XX 0.00000 0.00002 -0.00004 -0.00057 0.00000 77 4YY -0.00001 0.00000 0.00008 0.00046 0.00000 78 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00000 79 4XY 0.00002 0.00000 0.00006 0.00009 0.00000 80 4XZ -0.00006 -0.00001 0.00000 -0.00001 0.00000 81 4YZ -0.00007 0.00000 0.00000 -0.00001 0.00000 82 9 H 1S 0.00000 0.00000 -0.00004 -0.00115 0.00000 83 2S -0.00001 0.00000 -0.00105 -0.00468 0.00001 84 10 H 1S 0.00002 0.00001 0.00000 0.00033 -0.00001 85 2S 0.00009 0.00006 0.00049 0.00276 0.00049 86 11 H 1S 0.00005 0.00003 0.00000 0.00024 0.00000 87 2S 0.00017 0.00008 0.00023 0.00115 -0.00018 66 67 68 69 70 66 2S 0.07337 67 8 C 1S 0.00000 2.04936 68 2S 0.00005 -0.01196 0.30631 69 2PX -0.00001 0.00000 0.00000 0.36256 70 2PY 0.00058 0.00000 0.00000 0.00000 0.40719 71 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 72 3S -0.00110 -0.03037 0.21527 0.00000 0.00000 73 3PX -0.00056 0.00000 0.00000 0.08182 0.00000 74 3PY 0.00128 0.00000 0.00000 0.00000 0.10459 75 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 76 4XX -0.00002 -0.00133 -0.00213 0.00000 0.00000 77 4YY 0.00002 -0.00145 -0.00034 0.00000 0.00000 78 4ZZ 0.00001 -0.00145 -0.00056 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00001 -0.00176 0.02909 0.05526 0.04439 83 2S -0.00006 -0.00089 0.01366 0.03164 0.02682 84 10 H 1S 0.00071 -0.00172 0.02851 0.00239 0.04779 85 2S 0.00347 -0.00082 0.01344 0.00109 0.02819 86 11 H 1S 0.00000 -0.00173 0.02846 -0.00003 0.01724 87 2S -0.00038 -0.00067 0.01087 -0.00003 0.00933 71 72 73 74 75 71 2PZ 0.42047 72 3S 0.00000 0.25489 73 3PX 0.00000 0.00000 0.06383 74 3PY 0.00000 0.00000 0.00000 0.08569 75 3PZ 0.10623 0.00000 0.00000 0.00000 0.08470 76 4XX 0.00000 -0.00261 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00019 0.00000 0.00000 0.00000 78 4ZZ 0.00000 0.00163 0.00000 0.00000 0.00000 79 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00027 0.03478 0.03501 0.02918 0.00015 83 2S 0.00019 0.01471 0.03043 0.02777 0.00021 84 10 H 1S 0.04752 0.03663 0.00107 0.03134 0.02871 85 2S 0.03062 0.01655 0.00065 0.02796 0.02800 86 11 H 1S 0.08037 0.04066 -0.00003 0.01164 0.05022 87 2S 0.04868 0.02297 -0.00006 0.00981 0.04475 76 77 78 79 80 76 4XX 0.00171 77 4YY -0.00004 0.00063 78 4ZZ -0.00036 0.00002 0.00154 79 4XY 0.00000 0.00000 0.00000 0.00186 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00097 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00154 0.00063 -0.00088 0.00443 0.00005 83 2S 0.00208 0.00056 -0.00230 0.00085 0.00001 84 10 H 1S -0.00096 0.00130 0.00074 0.00018 0.00043 85 2S -0.00189 0.00180 0.00026 0.00006 0.00013 86 11 H 1S -0.00110 -0.00060 0.00488 0.00000 0.00001 87 2S -0.00275 -0.00119 0.00466 0.00000 0.00001 81 82 83 84 85 81 4YZ 0.00174 82 9 H 1S 0.00001 0.21326 83 2S 0.00000 0.10195 0.12509 84 10 H 1S 0.00427 -0.00039 -0.00575 0.21573 85 2S 0.00101 -0.00593 -0.01556 0.11039 0.15178 86 11 H 1S 0.00265 -0.00043 -0.00627 -0.00055 -0.00874 87 2S 0.00067 -0.00608 -0.01557 -0.00879 -0.02948 86 87 86 11 H 1S 0.21324 87 2S 0.10582 0.14605 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.72930 3 2PX 0.72664 4 2PY 0.70476 5 2PZ 0.53295 6 3S 0.17405 7 3PX 0.02911 8 3PY 0.06773 9 3PZ 0.28213 10 4XX 0.02141 11 4YY 0.01767 12 4ZZ -0.03148 13 4XY 0.03180 14 4XZ 0.02348 15 4YZ 0.01835 16 2 O 1S 1.99245 17 2S 0.89719 18 2PX 0.95665 19 2PY 1.02845 20 2PZ 0.90046 21 3S 1.04091 22 3PX 0.51926 23 3PY 0.59675 24 3PZ 0.59888 25 4XX -0.00509 26 4YY -0.01019 27 4ZZ -0.01144 28 4XY 0.00845 29 4XZ 0.00666 30 4YZ 0.00330 31 3 N 1S 1.99162 32 2S 0.77272 33 2PX 0.80717 34 2PY 0.78655 35 2PZ 0.96574 36 3S 0.85187 37 3PX 0.43011 38 3PY 0.38753 39 3PZ 0.73474 40 4XX 0.01924 41 4YY 0.00580 42 4ZZ -0.02024 43 4XY 0.00696 44 4XZ 0.00470 45 4YZ 0.00555 46 4 H 1S 0.50085 47 2S 0.15945 48 5 N 1S 1.99156 49 2S 0.76434 50 2PX 0.77044 51 2PY 0.79119 52 2PZ 1.00296 53 3S 0.83031 54 3PX 0.31082 55 3PY 0.38512 56 3PZ 0.72049 57 4XX 0.00613 58 4YY 0.01876 59 4ZZ -0.02463 60 4XY 0.00656 61 4XZ 0.00576 62 4YZ 0.00243 63 6 H 1S 0.50430 64 2S 0.16025 65 7 H 1S 0.50689 66 2S 0.17027 67 8 C 1S 1.99175 68 2S 0.68181 69 2PX 0.65487 70 2PY 0.71904 71 2PZ 0.73557 72 3S 0.58850 73 3PX 0.22953 74 3PY 0.32109 75 3PZ 0.34601 76 4XX 0.00325 77 4YY 0.00139 78 4ZZ 0.00463 79 4XY 0.01360 80 4XZ 0.00693 81 4YZ 0.01265 82 9 H 1S 0.52802 83 2S 0.30623 84 10 H 1S 0.53112 85 2S 0.31693 86 11 H 1S 0.52682 87 2S 0.30357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140543 0.638998 0.294357 -0.013249 0.309805 -0.013897 2 O 0.638998 8.057578 -0.098391 0.006575 -0.095988 0.007497 3 N 0.294357 -0.098391 7.088333 0.299395 -0.131902 0.007321 4 H -0.013249 0.006575 0.299395 0.382999 0.006840 -0.000225 5 N 0.309805 -0.095988 -0.131902 0.006840 7.040852 0.300134 6 H -0.013897 0.007497 0.007321 -0.000225 0.300134 0.396896 7 H -0.010429 0.003452 0.283422 -0.021803 0.001628 -0.000190 8 C -0.021039 0.002988 0.003174 -0.000246 0.266622 -0.031261 9 H 0.002162 -0.000093 0.000102 0.000001 -0.025091 -0.006916 10 H -0.005381 -0.000076 0.000177 0.000107 -0.043371 0.003574 11 H -0.002203 0.000154 0.004068 -0.000089 -0.047288 0.001618 7 8 9 10 11 1 C -0.010429 -0.021039 0.002162 -0.005381 -0.002203 2 O 0.003452 0.002988 -0.000093 -0.000076 0.000154 3 N 0.283422 0.003174 0.000102 0.000177 0.004068 4 H -0.021803 -0.000246 0.000001 0.000107 -0.000089 5 N 0.001628 0.266622 -0.025091 -0.043371 -0.047288 6 H -0.000190 -0.031261 -0.006916 0.003574 0.001618 7 H 0.417152 -0.000119 -0.000060 0.004666 -0.000560 8 C -0.000119 4.957732 0.377876 0.375242 0.379663 9 H -0.000060 0.377876 0.542253 -0.027632 -0.028350 10 H 0.004666 0.375242 -0.027632 0.588292 -0.047554 11 H -0.000560 0.379663 -0.028350 -0.047554 0.570936 Mulliken atomic charges: 1 1 C 0.680332 2 O -0.522694 3 N -0.750057 4 H 0.339696 5 N -0.582242 6 H 0.335449 7 H 0.322839 8 C -0.310633 9 H 0.165748 10 H 0.151956 11 H 0.169605 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.680332 2 O -0.522694 3 N -0.087521 4 H 0.000000 5 N -0.246793 6 H 0.000000 7 H 0.000000 8 C 0.176676 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.338272 2 O -0.832030 3 N -0.655161 4 H 0.214968 5 N -0.711232 6 H 0.177988 7 H 0.186633 8 C 0.376094 9 H -0.001776 10 H -0.045284 11 H -0.048471 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.338272 2 O -0.832030 3 N -0.253560 4 H 0.000000 5 N -0.533244 6 H 0.000000 7 H 0.000000 8 C 0.280563 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 425.5956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2949 Y= 1.9156 Z= -0.6627 Tot= 3.8684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8470 YY= -26.1629 ZZ= -31.2527 XY= 5.2380 XZ= -1.0027 YZ= -2.1768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4261 YY= 3.2580 ZZ= -1.8318 XY= 5.2380 XZ= -1.0027 YZ= -2.1768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9498 YYY= 0.9531 ZZZ= 0.2040 XYY= -0.7640 XXY= 7.8377 XXZ= -0.5869 XZZ= 1.6145 YZZ= -0.0904 YYZ= -3.7455 XYZ= 0.1444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.0386 YYYY= -129.0009 ZZZZ= -37.3295 XXXY= 21.7925 XXXZ= -0.8741 YYYX= 11.8895 YYYZ= -7.5501 ZZZX= -0.9206 ZZZY= -2.1059 XXYY= -74.8754 XXZZ= -63.0950 YYZZ= -32.7884 XXYZ= -0.7583 YYXZ= -0.7279 ZZXY= -2.2509 N-N= 1.821730440717D+02 E-N=-9.822103201933D+02 KE= 2.621292339529D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09334 29.02695 2 (A)--O -14.35035 21.95617 3 (A)--O -14.34609 21.95618 4 (A)--O -10.30107 15.88622 5 (A)--O -10.22950 15.88324 6 (A)--O -1.02988 2.35533 7 (A)--O -0.91968 2.14465 8 (A)--O -0.88225 1.95530 9 (A)--O -0.70762 1.55468 10 (A)--O -0.60188 1.58658 11 (A)--O -0.54022 1.44433 12 (A)--O -0.49204 1.60260 13 (A)--O -0.46918 1.49017 14 (A)--O -0.45488 1.09917 15 (A)--O -0.40620 1.24908 16 (A)--O -0.39561 2.32939 17 (A)--O -0.39137 1.41309 18 (A)--O -0.26869 1.87641 19 (A)--O -0.25188 2.12730 20 (A)--O -0.24048 2.12777 21 (A)--V 0.05767 1.62582 22 (A)--V 0.06864 1.49656 23 (A)--V 0.09811 1.06049 24 (A)--V 0.12483 1.13823 25 (A)--V 0.14456 1.12263 26 (A)--V 0.15744 1.38194 27 (A)--V 0.18475 1.24057 28 (A)--V 0.19997 1.56010 29 (A)--V 0.28093 2.40715 30 (A)--V 0.33501 1.63337 31 (A)--V 0.40704 2.55815 32 (A)--V 0.51280 1.99052 33 (A)--V 0.53080 2.19461 34 (A)--V 0.54510 1.88801 35 (A)--V 0.59177 1.93899 36 (A)--V 0.62385 1.98423 37 (A)--V 0.66525 2.70540 38 (A)--V 0.68947 2.86778 39 (A)--V 0.72476 2.42129 40 (A)--V 0.76049 2.55006 41 (A)--V 0.79160 2.71471 42 (A)--V 0.82442 2.61738 43 (A)--V 0.84735 2.53954 44 (A)--V 0.87338 2.53080 45 (A)--V 0.88116 2.74397 46 (A)--V 0.88845 3.00767 47 (A)--V 0.91806 3.01761 48 (A)--V 0.92999 2.64482 49 (A)--V 0.96452 2.73425 50 (A)--V 1.03881 2.24803 51 (A)--V 1.05576 3.38372 52 (A)--V 1.06894 2.95813 53 (A)--V 1.14783 2.47004 54 (A)--V 1.20211 2.68711 55 (A)--V 1.32631 2.52939 56 (A)--V 1.37202 2.57145 57 (A)--V 1.41912 2.60163 58 (A)--V 1.50110 2.62155 59 (A)--V 1.54025 2.88500 60 (A)--V 1.68164 2.82462 61 (A)--V 1.75230 3.03316 62 (A)--V 1.79037 3.20780 63 (A)--V 1.82309 2.93944 64 (A)--V 1.85374 3.19577 65 (A)--V 1.90538 3.24066 66 (A)--V 1.96405 3.29954 67 (A)--V 2.00609 3.38075 68 (A)--V 2.04885 3.34759 69 (A)--V 2.07201 3.49879 70 (A)--V 2.18230 3.54319 71 (A)--V 2.21359 3.60468 72 (A)--V 2.27813 3.71491 73 (A)--V 2.29456 3.78471 74 (A)--V 2.40801 3.87284 75 (A)--V 2.47807 3.92976 76 (A)--V 2.57304 4.31001 77 (A)--V 2.60354 4.20464 78 (A)--V 2.62087 4.48532 79 (A)--V 2.67884 3.94823 80 (A)--V 2.92562 4.83587 81 (A)--V 3.04238 5.10928 82 (A)--V 3.11198 4.88341 83 (A)--V 3.81743 10.04873 84 (A)--V 3.90735 10.20549 85 (A)--V 4.05313 10.32143 86 (A)--V 4.26911 10.36531 87 (A)--V 4.41915 10.70956 Total kinetic energy from orbitals= 2.621292339529D+02 Exact polarizability: 46.857 -0.712 40.149 1.171 -0.626 23.315 Approx polarizability: 64.292 -5.851 57.471 3.202 -0.377 32.085 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075450 0.000149086 0.000025887 2 8 0.000095492 -0.000036374 -0.000013235 3 7 0.000016686 -0.000046285 -0.000030045 4 1 -0.000007382 -0.000008415 0.000025850 5 7 -0.000067077 -0.000049749 0.000035387 6 1 0.000022245 -0.000019083 -0.000013069 7 1 0.000013233 -0.000006531 -0.000009807 8 6 0.000075769 -0.000004131 -0.000042794 9 1 -0.000021333 -0.000019357 0.000005336 10 1 -0.000028601 0.000023371 0.000003165 11 1 -0.000023581 0.000017470 0.000013324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149086 RMS 0.000043954 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000075( 1) 0.000149( 12) 0.000026( 23) 2 O 0.000095( 2) -0.000036( 13) -0.000013( 24) 3 N 0.000017( 3) -0.000046( 14) -0.000030( 25) 4 H -0.000007( 4) -0.000008( 15) 0.000026( 26) 5 N -0.000067( 5) -0.000050( 16) 0.000035( 27) 6 H 0.000022( 6) -0.000019( 17) -0.000013( 28) 7 H 0.000013( 7) -0.000007( 18) -0.000010( 29) 8 C 0.000076( 8) -0.000004( 19) -0.000043( 30) 9 H -0.000021( 9) -0.000019( 20) 0.000005( 31) 10 H -0.000029( 10) 0.000023( 21) 0.000003( 32) 11 H -0.000024( 11) 0.000017( 22) 0.000013( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000149086 RMS 0.000043954 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1730440717 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 182.1730440717 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.570490256 A.U. after 10 cycles Convg = 0.3029D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 36.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09500 -14.34906 -14.34759 -10.30212 -10.22434 Alpha occ. eigenvalues -- -1.03125 -0.91926 -0.88279 -0.70386 -0.60170 Alpha occ. eigenvalues -- -0.54096 -0.48990 -0.46872 -0.45171 -0.40261 Alpha occ. eigenvalues -- -0.39708 -0.39056 -0.27012 -0.25268 -0.24091 Alpha virt. eigenvalues -- 0.05760 0.06982 0.10100 0.12494 0.14676 Alpha virt. eigenvalues -- 0.16267 0.18875 0.20360 0.28083 0.33412 Alpha virt. eigenvalues -- 0.40715 0.51481 0.53471 0.54760 0.59289 Alpha virt. eigenvalues -- 0.62287 0.66440 0.68833 0.72543 0.76150 Alpha virt. eigenvalues -- 0.79394 0.82745 0.84703 0.87502 0.88050 Alpha virt. eigenvalues -- 0.88870 0.92023 0.93308 0.96711 1.03970 Alpha virt. eigenvalues -- 1.05315 1.06675 1.14739 1.20303 1.32661 Alpha virt. eigenvalues -- 1.37178 1.41837 1.50276 1.54124 1.68085 Alpha virt. eigenvalues -- 1.75153 1.79125 1.82131 1.85212 1.90576 Alpha virt. eigenvalues -- 1.96458 2.00883 2.04918 2.07297 2.18449 Alpha virt. eigenvalues -- 2.21465 2.27785 2.29696 2.40836 2.48006 Alpha virt. eigenvalues -- 2.57191 2.60466 2.62131 2.67744 2.92399 Alpha virt. eigenvalues -- 3.04116 3.11129 3.81600 3.90892 4.05129 Alpha virt. eigenvalues -- 4.27313 4.41839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138307 0.638564 0.294244 -0.013532 0.315079 -0.014648 2 O 0.638564 8.066962 -0.098800 0.006788 -0.096476 0.007271 3 N 0.294244 -0.098800 7.087612 0.298172 -0.130965 0.007281 4 H -0.013532 0.006788 0.298172 0.390298 0.006951 -0.000229 5 N 0.315079 -0.096476 -0.130965 0.006951 7.034646 0.300863 6 H -0.014648 0.007271 0.007281 -0.000229 0.300863 0.396270 7 H -0.010201 0.003424 0.284384 -0.021925 0.001417 -0.000177 8 C -0.021522 0.002944 0.002848 -0.000238 0.264811 -0.031028 9 H 0.002237 -0.000091 0.000095 0.000001 -0.024891 -0.006800 10 H -0.005538 -0.000076 0.000196 0.000110 -0.042947 0.003554 11 H -0.002315 0.000153 0.003956 -0.000091 -0.047202 0.001608 7 8 9 10 11 1 C -0.010201 -0.021522 0.002237 -0.005538 -0.002315 2 O 0.003424 0.002944 -0.000091 -0.000076 0.000153 3 N 0.284384 0.002848 0.000095 0.000196 0.003956 4 H -0.021925 -0.000238 0.000001 0.000110 -0.000091 5 N 0.001417 0.264811 -0.024891 -0.042947 -0.047202 6 H -0.000177 -0.031028 -0.006800 0.003554 0.001608 7 H 0.412847 0.000193 -0.000069 0.004781 -0.000591 8 C 0.000193 4.960725 0.379196 0.375713 0.380308 9 H -0.000069 0.379196 0.531193 -0.026823 -0.027662 10 H 0.004781 0.375713 -0.026823 0.582777 -0.046736 11 H -0.000591 0.380308 -0.027662 -0.046736 0.567225 Mulliken atomic charges: 1 1 C 0.679324 2 O -0.530662 3 N -0.749024 4 H 0.333694 5 N -0.581286 6 H 0.336035 7 H 0.325915 8 C -0.313948 9 H 0.173614 10 H 0.154989 11 H 0.171348 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.679324 2 O -0.530662 3 N -0.089414 4 H 0.000000 5 N -0.245250 6 H 0.000000 7 H 0.000000 8 C 0.186001 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.340478 2 O -0.843125 3 N -0.654377 4 H 0.208892 5 N -0.710449 6 H 0.178628 7 H 0.190125 8 C 0.371027 9 H 0.005958 10 H -0.041682 11 H -0.045475 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.340478 2 O -0.843125 3 N -0.255361 4 H 0.000000 5 N -0.531820 6 H 0.000000 7 H 0.000000 8 C 0.289829 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 425.5073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5198 Y= 1.9188 Z= -0.6684 Tot= 4.0642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7450 YY= -26.1673 ZZ= -31.2317 XY= 5.2576 XZ= -1.0046 YZ= -2.1796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3637 YY= 3.2140 ZZ= -1.8503 XY= 5.2576 XZ= -1.0046 YZ= -2.1796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3859 YYY= 0.9310 ZZZ= 0.2052 XYY= -1.0846 XXY= 7.7768 XXZ= -0.5812 XZZ= 1.4865 YZZ= -0.0724 YYZ= -3.7670 XYZ= 0.1521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.1669 YYYY= -129.0130 ZZZZ= -37.2606 XXXY= 22.0421 XXXZ= -0.9314 YYYX= 11.7931 YYYZ= -7.5843 ZZZX= -0.9389 ZZZY= -2.1035 XXYY= -74.8985 XXZZ= -62.9693 YYZZ= -32.7609 XXYZ= -0.7493 YYXZ= -0.7106 ZZXY= -2.2699 N-N= 1.821730440717D+02 E-N=-9.822354899106D+02 KE= 2.621299367363D+02 Exact polarizability: 46.832 -0.610 40.085 1.178 -0.618 23.271 Approx polarizability: 64.233 -5.590 57.314 3.229 -0.357 32.029 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003638886 -0.000195750 -0.000262227 2 8 0.002374789 -0.000660139 0.000086181 3 7 0.000613216 0.000177625 -0.000130809 4 1 -0.000277215 -0.000080930 -0.000080308 5 7 0.002150477 0.000573703 0.000444886 6 1 -0.000153408 -0.000080571 -0.000104471 7 1 -0.000276116 -0.000041450 0.000188497 8 6 -0.000910336 0.000419154 -0.000074592 9 1 0.000091253 0.000203293 -0.000004269 10 1 -0.000020419 -0.000157253 0.000038885 11 1 0.000046645 -0.000157682 -0.000101773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638886 RMS 0.000894015 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1730440717 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 182.1730440717 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.565591001 A.U. after 10 cycles Convg = 0.3051D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 36.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09170 -14.35169 -14.34460 -10.30002 -10.23467 Alpha occ. eigenvalues -- -1.02855 -0.92020 -0.88163 -0.71142 -0.60212 Alpha occ. eigenvalues -- -0.53951 -0.49440 -0.46951 -0.45828 -0.41021 Alpha occ. eigenvalues -- -0.39387 -0.39172 -0.26740 -0.25130 -0.23971 Alpha virt. eigenvalues -- 0.05720 0.06744 0.09501 0.12363 0.14326 Alpha virt. eigenvalues -- 0.15271 0.18096 0.19639 0.28108 0.33586 Alpha virt. eigenvalues -- 0.40693 0.51077 0.52689 0.54223 0.59095 Alpha virt. eigenvalues -- 0.62489 0.66607 0.69050 0.72409 0.75934 Alpha virt. eigenvalues -- 0.78933 0.82125 0.84709 0.87155 0.88200 Alpha virt. eigenvalues -- 0.88860 0.91573 0.92713 0.96219 1.03800 Alpha virt. eigenvalues -- 1.05838 1.07113 1.14826 1.20122 1.32598 Alpha virt. eigenvalues -- 1.37224 1.41983 1.49950 1.53926 1.68243 Alpha virt. eigenvalues -- 1.75302 1.78943 1.82485 1.85535 1.90503 Alpha virt. eigenvalues -- 1.96342 2.00333 2.04849 2.07112 2.17999 Alpha virt. eigenvalues -- 2.21260 2.27842 2.29219 2.40767 2.47608 Alpha virt. eigenvalues -- 2.57416 2.60245 2.62043 2.68025 2.92722 Alpha virt. eigenvalues -- 3.04362 3.11267 3.81886 3.90575 4.05494 Alpha virt. eigenvalues -- 4.26509 4.41993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143095 0.639303 0.294466 -0.012978 0.304430 -0.013141 2 O 0.639303 8.048280 -0.097980 0.006364 -0.095491 0.007727 3 N 0.294466 -0.097980 7.089108 0.300516 -0.132837 0.007362 4 H -0.012978 0.006364 0.300516 0.375872 0.006730 -0.000222 5 N 0.304430 -0.095491 -0.132837 0.006730 7.047268 0.299369 6 H -0.013141 0.007727 0.007362 -0.000222 0.299369 0.397531 7 H -0.010671 0.003480 0.282421 -0.021683 0.001846 -0.000203 8 C -0.020550 0.003033 0.003516 -0.000253 0.268215 -0.031482 9 H 0.002082 -0.000095 0.000108 0.000001 -0.025273 -0.007037 10 H -0.005223 -0.000075 0.000157 0.000103 -0.043798 0.003594 11 H -0.002088 0.000156 0.004185 -0.000088 -0.047375 0.001628 7 8 9 10 11 1 C -0.010671 -0.020550 0.002082 -0.005223 -0.002088 2 O 0.003480 0.003033 -0.000095 -0.000075 0.000156 3 N 0.282421 0.003516 0.000108 0.000157 0.004185 4 H -0.021683 -0.000253 0.000001 0.000103 -0.000088 5 N 0.001846 0.268215 -0.025273 -0.043798 -0.047375 6 H -0.000203 -0.031482 -0.007037 0.003594 0.001628 7 H 0.421521 -0.000431 -0.000051 0.004556 -0.000530 8 C -0.000431 4.955239 0.376363 0.374722 0.378973 9 H -0.000051 0.376363 0.553579 -0.028451 -0.029045 10 H 0.004556 0.374722 -0.028451 0.593889 -0.048401 11 H -0.000530 0.378973 -0.029045 -0.048401 0.574711 Mulliken atomic charges: 1 1 C 0.681275 2 O -0.514702 3 N -0.751023 4 H 0.345637 5 N -0.583083 6 H 0.334874 7 H 0.319744 8 C -0.307343 9 H 0.157819 10 H 0.148929 11 H 0.167873 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.681275 2 O -0.514702 3 N -0.085642 4 H 0.000000 5 N -0.248209 6 H 0.000000 7 H 0.000000 8 C 0.167278 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.335845 2 O -0.820886 3 N -0.655808 4 H 0.220970 5 N -0.711725 6 H 0.177367 7 H 0.183089 8 C 0.381055 9 H -0.009541 10 H -0.048904 11 H -0.051463 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.335845 2 O -0.820886 3 N -0.251749 4 H 0.000000 5 N -0.534358 6 H 0.000000 7 H 0.000000 8 C 0.271147 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 425.6864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0697 Y= 1.9119 Z= -0.6571 Tot= 3.6757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.9514 YY= -26.1593 ZZ= -31.2741 XY= 5.2177 XZ= -1.0007 YZ= -2.1736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4898 YY= 3.3023 ZZ= -1.8125 XY= 5.2177 XZ= -1.0007 YZ= -2.1736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5081 YYY= 0.9731 ZZZ= 0.2027 XYY= -0.4433 XXY= 7.8985 XXZ= -0.5926 XZZ= 1.7426 YZZ= -0.1090 YYZ= -3.7238 XYZ= 0.1366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.9431 YYYY= -128.9944 ZZZZ= -37.3993 XXXY= 21.5348 XXXZ= -0.8162 YYYX= 11.9832 YYYZ= -7.5150 ZZZX= -0.9019 ZZZY= -2.1079 XXYY= -74.8589 XXZZ= -63.2228 YYZZ= -32.8167 XXYZ= -0.7670 YYXZ= -0.7451 ZZXY= -2.2319 N-N= 1.821730440717D+02 E-N=-9.821848856292D+02 KE= 2.621285660603D+02 Exact polarizability: 46.891 -0.817 40.216 1.163 -0.634 23.360 Approx polarizability: 64.381 -6.112 57.634 3.175 -0.397 32.142 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003669992 0.000532290 0.000317642 2 8 -0.002217207 0.000476482 -0.000095144 3 7 -0.000641505 -0.000272745 0.000079168 4 1 0.000270949 0.000080946 0.000124205 5 7 -0.002329591 -0.000576048 -0.000398499 6 1 0.000170963 0.000018113 0.000080400 7 1 0.000283810 0.000018947 -0.000212064 8 6 0.001048829 -0.000506930 0.000008009 9 1 -0.000175726 -0.000219781 0.000005274 10 1 -0.000007965 0.000233266 -0.000040726 11 1 -0.000072550 0.000215460 0.000131735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669992 RMS 0.000908441 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1730440717 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 182.1730440717 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.566604433 A.U. after 9 cycles Convg = 0.9836D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 36.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09297 -14.34938 -14.34860 -10.30107 -10.22977 Alpha occ. eigenvalues -- -1.02967 -0.91951 -0.88373 -0.70761 -0.60242 Alpha occ. eigenvalues -- -0.54223 -0.49206 -0.47015 -0.45511 -0.40614 Alpha occ. eigenvalues -- -0.39484 -0.39165 -0.27018 -0.25137 -0.23986 Alpha virt. eigenvalues -- 0.05576 0.06833 0.09885 0.12235 0.14212 Alpha virt. eigenvalues -- 0.15872 0.18314 0.19993 0.28044 0.33516 Alpha virt. eigenvalues -- 0.40664 0.51199 0.53060 0.54526 0.59187 Alpha virt. eigenvalues -- 0.62373 0.66428 0.68774 0.72408 0.76036 Alpha virt. eigenvalues -- 0.79149 0.82342 0.84764 0.87317 0.88013 Alpha virt. eigenvalues -- 0.88759 0.91835 0.92998 0.96267 1.03786 Alpha virt. eigenvalues -- 1.05687 1.06977 1.14749 1.20180 1.32554 Alpha virt. eigenvalues -- 1.37199 1.41916 1.50080 1.54059 1.68150 Alpha virt. eigenvalues -- 1.75153 1.79046 1.82351 1.85384 1.90558 Alpha virt. eigenvalues -- 1.96419 2.00639 2.04867 2.07139 2.18267 Alpha virt. eigenvalues -- 2.21291 2.27697 2.29382 2.40706 2.47829 Alpha virt. eigenvalues -- 2.57146 2.60346 2.62120 2.67909 2.92629 Alpha virt. eigenvalues -- 3.04252 3.11223 3.81491 3.90818 4.05377 Alpha virt. eigenvalues -- 4.26907 4.41917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143054 0.639319 0.288572 -0.012900 0.311636 -0.013714 2 O 0.639319 8.051407 -0.098116 0.006900 -0.095780 0.007150 3 N 0.288572 -0.098116 7.100014 0.298152 -0.132571 0.007188 4 H -0.012900 0.006900 0.298152 0.387245 0.006928 -0.000223 5 N 0.311636 -0.095780 -0.132571 0.006928 7.035920 0.301582 6 H -0.013714 0.007150 0.007188 -0.000223 0.301582 0.388881 7 H -0.010312 0.003481 0.281734 -0.022094 0.001917 -0.000188 8 C -0.021028 0.003006 0.003168 -0.000256 0.267914 -0.031059 9 H 0.002095 -0.000092 0.000098 0.000001 -0.024777 -0.006675 10 H -0.005412 -0.000078 0.000123 0.000111 -0.043761 0.003533 11 H -0.002241 0.000156 0.004088 -0.000094 -0.047379 0.001613 7 8 9 10 11 1 C -0.010312 -0.021028 0.002095 -0.005412 -0.002241 2 O 0.003481 0.003006 -0.000092 -0.000078 0.000156 3 N 0.281734 0.003168 0.000098 0.000123 0.004088 4 H -0.022094 -0.000256 0.000001 0.000111 -0.000094 5 N 0.001917 0.267914 -0.024777 -0.043761 -0.047379 6 H -0.000188 -0.031059 -0.006675 0.003533 0.001613 7 H 0.422891 -0.000247 -0.000064 0.004817 -0.000555 8 C -0.000247 4.956894 0.379220 0.373553 0.378630 9 H -0.000064 0.379220 0.534283 -0.027527 -0.028083 10 H 0.004817 0.373553 -0.027527 0.597506 -0.048893 11 H -0.000555 0.378630 -0.028083 -0.048893 0.576776 Mulliken atomic charges: 1 1 C 0.680931 2 O -0.517353 3 N -0.752449 4 H 0.336229 5 N -0.581627 6 H 0.341913 7 H 0.318620 8 C -0.309795 9 H 0.171521 10 H 0.146027 11 H 0.165983 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.680931 2 O -0.517353 3 N -0.097599 4 H 0.000000 5 N -0.239714 6 H 0.000000 7 H 0.000000 8 C 0.173736 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.336404 2 O -0.825465 3 N -0.653834 4 H 0.210761 5 N -0.712057 6 H 0.184399 7 H 0.181290 8 C 0.378232 9 H 0.002879 10 H -0.050642 11 H -0.051968 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.336404 2 O -0.825465 3 N -0.261782 4 H 0.000000 5 N -0.527658 6 H 0.000000 7 H 0.000000 8 C 0.278501 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 425.6197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2913 Y= 1.7229 Z= -0.6596 Tot= 3.7730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8056 YY= -26.2105 ZZ= -31.2789 XY= 5.2645 XZ= -1.0029 YZ= -2.1659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3739 YY= 3.2211 ZZ= -1.8472 XY= 5.2645 XZ= -1.0029 YZ= -2.1659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0150 YYY= 0.2801 ZZZ= 0.1970 XYY= -0.8223 XXY= 7.3648 XXZ= -0.5682 XZZ= 1.6570 YZZ= -0.2026 YYZ= -3.7219 XYZ= 0.1295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.4922 YYYY= -129.3519 ZZZZ= -37.4179 XXXY= 22.1450 XXXZ= -0.8875 YYYX= 11.8491 YYYZ= -7.4906 ZZZX= -0.8999 ZZZY= -2.0958 XXYY= -74.9062 XXZZ= -63.1749 YYZZ= -32.8607 XXYZ= -0.7394 YYXZ= -0.7462 ZZXY= -2.1947 N-N= 1.821730440717D+02 E-N=-9.821955010843D+02 KE= 2.621289170497D+02 Exact polarizability: 46.960 -0.779 40.106 1.179 -0.660 23.369 Approx polarizability: 64.549 -5.995 57.391 3.240 -0.449 32.156 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080989 -0.002992054 0.000061834 2 8 -0.000497511 0.001518668 -0.000123165 3 7 0.000078851 0.002050503 0.000526518 4 1 -0.000012526 -0.000379571 -0.000187046 5 7 0.000099820 0.000818392 0.000262331 6 1 -0.000075102 -0.000345122 -0.000156575 7 1 -0.000021346 -0.000337938 -0.000287452 8 6 0.000373311 -0.000558166 -0.000083900 9 1 0.000070585 0.000027370 0.000040294 10 1 -0.000049187 0.000180636 -0.000211341 11 1 -0.000047882 0.000017283 0.000158503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992054 RMS 0.000735812 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1730440717 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 182.1730440717 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.569452876 A.U. after 9 cycles Convg = 0.9521D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 36.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09373 -14.35134 -14.34362 -10.30107 -10.22924 Alpha occ. eigenvalues -- -1.03013 -0.91993 -0.88072 -0.70765 -0.60140 Alpha occ. eigenvalues -- -0.53824 -0.49211 -0.46810 -0.45466 -0.40627 Alpha occ. eigenvalues -- -0.39638 -0.39110 -0.26727 -0.25238 -0.24109 Alpha virt. eigenvalues -- 0.05921 0.06865 0.09758 0.12739 0.14706 Alpha virt. eigenvalues -- 0.15616 0.18621 0.20036 0.28142 0.33485 Alpha virt. eigenvalues -- 0.40744 0.51357 0.53100 0.54493 0.59167 Alpha virt. eigenvalues -- 0.62394 0.66602 0.69140 0.72543 0.76055 Alpha virt. eigenvalues -- 0.79171 0.82538 0.84702 0.87337 0.88167 Alpha virt. eigenvalues -- 0.88965 0.91816 0.92999 0.96649 1.03978 Alpha virt. eigenvalues -- 1.05463 1.06809 1.14812 1.20247 1.32707 Alpha virt. eigenvalues -- 1.37205 1.41906 1.50141 1.53991 1.68176 Alpha virt. eigenvalues -- 1.75304 1.79028 1.82266 1.85364 1.90517 Alpha virt. eigenvalues -- 1.96390 2.00577 2.04902 2.07261 2.18192 Alpha virt. eigenvalues -- 2.21426 2.27928 2.29529 2.40895 2.47785 Alpha virt. eigenvalues -- 2.57459 2.60362 2.62054 2.67860 2.92495 Alpha virt. eigenvalues -- 3.04225 3.11172 3.81994 3.90651 4.05249 Alpha virt. eigenvalues -- 4.26914 4.41914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138340 0.638582 0.299993 -0.013581 0.307941 -0.014084 2 O 0.638582 8.063803 -0.098665 0.006260 -0.096202 0.007853 3 N 0.299993 -0.098665 7.076916 0.300550 -0.131233 0.007455 4 H -0.013581 0.006260 0.300550 0.378823 0.006754 -0.000228 5 N 0.307941 -0.096202 -0.131233 0.006754 7.045894 0.298544 6 H -0.014084 0.007853 0.007455 -0.000228 0.298544 0.405134 7 H -0.010534 0.003423 0.284987 -0.021502 0.001352 -0.000192 8 C -0.021054 0.002970 0.003185 -0.000235 0.265304 -0.031459 9 H 0.002231 -0.000095 0.000105 0.000001 -0.025402 -0.007164 10 H -0.005350 -0.000074 0.000229 0.000102 -0.042983 0.003614 11 H -0.002168 0.000152 0.004049 -0.000086 -0.047195 0.001623 7 8 9 10 11 1 C -0.010534 -0.021054 0.002231 -0.005350 -0.002168 2 O 0.003423 0.002970 -0.000095 -0.000074 0.000152 3 N 0.284987 0.003185 0.000105 0.000229 0.004049 4 H -0.021502 -0.000235 0.000001 0.000102 -0.000086 5 N 0.001352 0.265304 -0.025402 -0.042983 -0.047195 6 H -0.000192 -0.031459 -0.007164 0.003614 0.001623 7 H 0.411538 0.000003 -0.000056 0.004522 -0.000564 8 C 0.000003 4.958788 0.376444 0.376834 0.380664 9 H -0.000056 0.376444 0.550322 -0.027732 -0.028616 10 H 0.004522 0.376834 -0.027732 0.579209 -0.046236 11 H -0.000564 0.380664 -0.028616 -0.046236 0.565150 Mulliken atomic charges: 1 1 C 0.679682 2 O -0.528007 3 N -0.747572 4 H 0.343141 5 N -0.582776 6 H 0.328903 7 H 0.327023 8 C -0.311443 9 H 0.159961 10 H 0.157865 11 H 0.173225 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.679682 2 O -0.528007 3 N -0.077408 4 H 0.000000 5 N -0.253873 6 H 0.000000 7 H 0.000000 8 C 0.179607 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.339977 2 O -0.838539 3 N -0.656262 4 H 0.219149 5 N -0.710302 6 H 0.171491 7 H 0.191884 8 C 0.373912 9 H -0.006384 10 H -0.039959 11 H -0.044967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.339977 2 O -0.838539 3 N -0.245230 4 H 0.000000 5 N -0.538811 6 H 0.000000 7 H 0.000000 8 C 0.282602 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 425.5735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2981 Y= 2.1086 Z= -0.6656 Tot= 3.9707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8890 YY= -26.1169 ZZ= -31.2270 XY= 5.2114 XZ= -1.0026 YZ= -2.1872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4780 YY= 3.2941 ZZ= -1.8160 XY= 5.2114 XZ= -1.0026 YZ= -2.1872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8828 YYY= 1.6268 ZZZ= 0.2112 XYY= -0.7042 XXY= 8.3103 XXZ= -0.6054 XZZ= 1.5724 YZZ= 0.0215 YYZ= -3.7685 XYZ= 0.1591 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.5946 YYYY= -128.6642 ZZZZ= -37.2423 XXXY= 21.4376 XXXZ= -0.8612 YYYX= 11.9280 YYYZ= -7.6078 ZZZX= -0.9413 ZZZY= -2.1154 XXYY= -74.8487 XXZZ= -63.0166 YYZZ= -32.7175 XXYZ= -0.7767 YYXZ= -0.7100 ZZXY= -2.3068 N-N= 1.821730440717D+02 E-N=-9.822248227658D+02 KE= 2.621295591160D+02 Exact polarizability: 46.753 -0.648 40.200 1.163 -0.592 23.261 Approx polarizability: 64.044 -5.708 57.570 3.165 -0.306 32.015 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044807 0.003328262 -0.000002436 2 8 0.000626272 -0.001708067 0.000114796 3 7 -0.000095401 -0.002143575 -0.000581798 4 1 -0.000007006 0.000381888 0.000233165 5 7 -0.000283756 -0.000813738 -0.000223984 6 1 0.000095014 0.000260175 0.000136715 7 1 0.000028443 0.000329321 0.000263354 8 6 -0.000236208 0.000462105 0.000020817 9 1 -0.000132455 -0.000046781 -0.000039147 10 1 0.000025675 -0.000095404 0.000209931 11 1 0.000024227 0.000045813 -0.000131413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328262 RMS 0.000797281 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1730440717 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 182.1730440717 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.568491321 A.U. after 9 cycles Convg = 0.4793D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 36.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09335 -14.35026 -14.34591 -10.30105 -10.22987 Alpha occ. eigenvalues -- -1.02987 -0.91964 -0.88206 -0.70782 -0.60178 Alpha occ. eigenvalues -- -0.53996 -0.49224 -0.46911 -0.45516 -0.40620 Alpha occ. eigenvalues -- -0.39568 -0.39161 -0.26884 -0.25184 -0.24044 Alpha virt. eigenvalues -- 0.05786 0.06909 0.09881 0.12465 0.14341 Alpha virt. eigenvalues -- 0.15701 0.18534 0.19980 0.28085 0.33504 Alpha virt. eigenvalues -- 0.40705 0.51237 0.53054 0.54524 0.59203 Alpha virt. eigenvalues -- 0.62393 0.66503 0.68937 0.72471 0.76102 Alpha virt. eigenvalues -- 0.79153 0.82421 0.84765 0.87293 0.88124 Alpha virt. eigenvalues -- 0.88858 0.91792 0.93008 0.96471 1.03850 Alpha virt. eigenvalues -- 1.05559 1.06884 1.14782 1.20230 1.32635 Alpha virt. eigenvalues -- 1.37219 1.41914 1.50102 1.54015 1.68170 Alpha virt. eigenvalues -- 1.75235 1.79037 1.82302 1.85369 1.90536 Alpha virt. eigenvalues -- 1.96395 2.00605 2.04870 2.07195 2.18227 Alpha virt. eigenvalues -- 2.21354 2.27813 2.29437 2.40800 2.47803 Alpha virt. eigenvalues -- 2.57306 2.60352 2.62100 2.67885 2.92560 Alpha virt. eigenvalues -- 3.04237 3.11201 3.81751 3.90748 4.05307 Alpha virt. eigenvalues -- 4.26883 4.41922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139593 0.639175 0.294023 -0.013445 0.310496 -0.013802 2 O 0.639175 8.058140 -0.098444 0.006605 -0.095960 0.007470 3 N 0.294023 -0.098444 7.091607 0.299561 -0.131812 0.007339 4 H -0.013445 0.006605 0.299561 0.382172 0.006814 -0.000225 5 N 0.310496 -0.095960 -0.131812 0.006814 7.036095 0.300129 6 H -0.013802 0.007470 0.007339 -0.000225 0.300129 0.397595 7 H -0.010471 0.003405 0.284192 -0.021547 0.001629 -0.000187 8 C -0.020885 0.003004 0.002970 -0.000243 0.267620 -0.031460 9 H 0.002152 -0.000093 0.000104 0.000001 -0.025002 -0.006889 10 H -0.005180 -0.000076 0.000184 0.000104 -0.042845 0.003539 11 H -0.002426 0.000158 0.004203 -0.000091 -0.047988 0.001645 7 8 9 10 11 1 C -0.010471 -0.020885 0.002152 -0.005180 -0.002426 2 O 0.003405 0.003004 -0.000093 -0.000076 0.000158 3 N 0.284192 0.002970 0.000104 0.000184 0.004203 4 H -0.021547 -0.000243 0.000001 0.000104 -0.000091 5 N 0.001629 0.267620 -0.025002 -0.042845 -0.047988 6 H -0.000187 -0.031460 -0.006889 0.003539 0.001645 7 H 0.413325 0.000012 -0.000055 0.004603 -0.000564 8 C 0.000012 4.957641 0.377928 0.376929 0.377312 9 H -0.000055 0.377928 0.541665 -0.026875 -0.029173 10 H 0.004603 0.376929 -0.026875 0.579296 -0.047910 11 H -0.000564 0.377312 -0.029173 -0.047910 0.583554 Mulliken atomic charges: 1 1 C 0.680770 2 O -0.523384 3 N -0.753927 4 H 0.340295 5 N -0.579178 6 H 0.334846 7 H 0.325657 8 C -0.310828 9 H 0.166238 10 H 0.158231 11 H 0.161280 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.680770 2 O -0.523384 3 N -0.087975 4 H 0.000000 5 N -0.244332 6 H 0.000000 7 H 0.000000 8 C 0.174921 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.338966 2 O -0.832868 3 N -0.658746 4 H 0.215581 5 N -0.709322 6 H 0.177510 7 H 0.189249 8 C 0.376887 9 H -0.001414 10 H -0.040179 11 H -0.055665 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.338966 2 O -0.832868 3 N -0.253916 4 H 0.000000 5 N -0.531812 6 H 0.000000 7 H 0.000000 8 C 0.279630 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 425.5989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3004 Y= 1.9185 Z= -0.7748 Tot= 3.8953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8464 YY= -26.1483 ZZ= -31.2725 XY= 5.2344 XZ= -0.9273 YZ= -2.2095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4240 YY= 3.2741 ZZ= -1.8501 XY= 5.2344 XZ= -0.9273 YZ= -2.2095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9789 YYY= 0.9970 ZZZ= 0.0094 XYY= -0.7927 XXY= 7.8564 XXZ= -0.8910 XZZ= 1.6512 YZZ= -0.1014 YYZ= -3.8704 XYZ= 0.1961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.9633 YYYY= -128.9070 ZZZZ= -37.4290 XXXY= 21.7838 XXXZ= -0.4249 YYYX= 11.8531 YYYZ= -7.6594 ZZZX= -0.7095 ZZZY= -2.1838 XXYY= -74.8334 XXZZ= -63.1841 YYZZ= -32.7860 XXYZ= -0.8549 YYXZ= -0.6713 ZZXY= -2.2312 N-N= 1.821730440717D+02 E-N=-9.822097615700D+02 KE= 2.621285537229D+02 Exact polarizability: 46.862 -0.706 40.114 1.126 -0.571 23.342 Approx polarizability: 64.304 -5.825 57.406 3.145 -0.297 32.115 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157836 0.000179621 -0.000743165 2 8 0.000103048 -0.000164331 0.000803339 3 7 -0.000180082 0.000119696 0.000961885 4 1 -0.000016277 -0.000056520 -0.000540463 5 7 -0.000036232 0.000084422 0.000995486 6 1 -0.000007620 -0.000055439 -0.000555466 7 1 0.000155806 -0.000045073 -0.000456069 8 6 0.000186286 -0.000114562 -0.000680008 9 1 -0.000030697 0.000015252 -0.000159333 10 1 -0.000028608 -0.000145931 0.000120420 11 1 0.000012212 0.000182865 0.000253375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995486 RMS 0.000380454 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 182.1730440717 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 182.1730440717 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -264.567505872 A.U. after 9 cycles Convg = 0.5012D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 87 NOA= 20 NOB= 20 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 36.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09333 -14.35046 -14.34628 -10.30110 -10.22914 Alpha occ. eigenvalues -- -1.02991 -0.91972 -0.88245 -0.70743 -0.60200 Alpha occ. eigenvalues -- -0.54048 -0.49186 -0.46926 -0.45461 -0.40620 Alpha occ. eigenvalues -- -0.39556 -0.39111 -0.26855 -0.25193 -0.24053 Alpha virt. eigenvalues -- 0.05741 0.06820 0.09742 0.12488 0.14567 Alpha virt. eigenvalues -- 0.15792 0.18424 0.20017 0.28102 0.33497 Alpha virt. eigenvalues -- 0.40702 0.51317 0.53103 0.54499 0.59154 Alpha virt. eigenvalues -- 0.62376 0.66546 0.68958 0.72482 0.75997 Alpha virt. eigenvalues -- 0.79165 0.82458 0.84704 0.87383 0.88108 Alpha virt. eigenvalues -- 0.88833 0.91822 0.92990 0.96437 1.03911 Alpha virt. eigenvalues -- 1.05593 1.06903 1.14784 1.20193 1.32626 Alpha virt. eigenvalues -- 1.37184 1.41910 1.50118 1.54035 1.68157 Alpha virt. eigenvalues -- 1.75225 1.79036 1.82316 1.85379 1.90539 Alpha virt. eigenvalues -- 1.96414 2.00612 2.04899 2.07206 2.18233 Alpha virt. eigenvalues -- 2.21363 2.27813 2.29474 2.40800 2.47810 Alpha virt. eigenvalues -- 2.57301 2.60356 2.62073 2.67883 2.92564 Alpha virt. eigenvalues -- 3.04239 3.11194 3.81736 3.90721 4.05319 Alpha virt. eigenvalues -- 4.26938 4.41908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141738 0.638712 0.294645 -0.013052 0.309043 -0.013989 2 O 0.638712 8.057085 -0.098329 0.006545 -0.096002 0.007524 3 N 0.294645 -0.098329 7.085103 0.299227 -0.131982 0.007302 4 H -0.013052 0.006545 0.299227 0.383824 0.006867 -0.000225 5 N 0.309043 -0.096002 -0.131982 0.006867 7.045659 0.300137 6 H -0.013989 0.007524 0.007302 -0.000225 0.300137 0.396194 7 H -0.010382 0.003500 0.282624 -0.022061 0.001626 -0.000193 8 C -0.021183 0.002971 0.003376 -0.000248 0.265622 -0.031063 9 H 0.002172 -0.000093 0.000099 0.000001 -0.025181 -0.006943 10 H -0.005585 -0.000076 0.000171 0.000109 -0.043903 0.003609 11 H -0.001987 0.000151 0.003937 -0.000088 -0.046593 0.001591 7 8 9 10 11 1 C -0.010382 -0.021183 0.002172 -0.005585 -0.001987 2 O 0.003500 0.002971 -0.000093 -0.000076 0.000151 3 N 0.282624 0.003376 0.000099 0.000171 0.003937 4 H -0.022061 -0.000248 0.000001 0.000109 -0.000088 5 N 0.001626 0.265622 -0.025181 -0.043903 -0.046593 6 H -0.000193 -0.031063 -0.006943 0.003609 0.001591 7 H 0.421013 -0.000252 -0.000065 0.004731 -0.000556 8 C -0.000252 4.958054 0.377839 0.373464 0.381819 9 H -0.000065 0.377839 0.542829 -0.028397 -0.027535 10 H 0.004731 0.373464 -0.028397 0.597407 -0.047193 11 H -0.000556 0.381819 -0.027535 -0.047193 0.558579 Mulliken atomic charges: 1 1 C 0.679867 2 O -0.521988 3 N -0.746172 4 H 0.339102 5 N -0.585292 6 H 0.336057 7 H 0.320015 8 C -0.310400 9 H 0.165273 10 H 0.145663 11 H 0.177876 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.679867 2 O -0.521988 3 N -0.087055 4 H 0.000000 5 N -0.249235 6 H 0.000000 7 H 0.000000 8 C 0.178411 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.337588 2 O -0.831177 3 N -0.651557 4 H 0.214361 5 N -0.713161 6 H 0.178482 7 H 0.183994 8 C 0.375284 9 H -0.002074 10 H -0.050408 11 H -0.041332 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.337588 2 O -0.831177 3 N -0.253202 4 H 0.000000 5 N -0.534679 6 H 0.000000 7 H 0.000000 8 C 0.281470 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 425.5931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2891 Y= 1.9125 Z= -0.5508 Tot= 3.8444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8478 YY= -26.1778 ZZ= -31.2338 XY= 5.2421 XZ= -1.0778 YZ= -2.1441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4280 YY= 3.2420 ZZ= -1.8140 XY= 5.2421 XZ= -1.0778 YZ= -2.1441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9195 YYY= 0.9084 ZZZ= 0.3977 XYY= -0.7345 XXY= 7.8179 XXZ= -0.2835 XZZ= 1.5790 YZZ= -0.0801 YYZ= -3.6207 XYZ= 0.0928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.1156 YYYY= -129.0962 ZZZZ= -37.2334 XXXY= 21.8040 XXXZ= -1.3219 YYYX= 11.9273 YYYZ= -7.4407 ZZZX= -1.1300 ZZZY= -2.0284 XXYY= -74.9184 XXZZ= -63.0089 YYZZ= -32.7917 XXYZ= -0.6621 YYXZ= -0.7843 ZZXY= -2.2695 N-N= 1.821730440717D+02 E-N=-9.822106675152D+02 KE= 2.621298760416D+02 Exact polarizability: 46.848 -0.722 40.183 1.215 -0.680 23.289 Approx polarizability: 64.282 -5.879 57.537 3.259 -0.457 32.057 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197128 0.000153161 0.000801422 2 8 0.000015799 -0.000006040 -0.000811804 3 7 0.000165039 -0.000215112 -0.001017659 4 1 -0.000012653 0.000051083 0.000587194 5 7 -0.000141828 -0.000088397 -0.000955977 6 1 0.000025471 -0.000001289 0.000532880 7 1 -0.000140025 0.000020226 0.000432787 8 6 -0.000051106 0.000006296 0.000604459 9 1 -0.000028226 -0.000022593 0.000161781 10 1 0.000006876 0.000222947 -0.000129597 11 1 -0.000036475 -0.000120283 -0.000205485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017659 RMS 0.000380368 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.7570940730D-04 Isotropic polarizability= 36.77 Bohr**3. 1 2 3 1 0.468564D+02 2 -0.713717D+00 0.401501D+02 3 0.117068D+01 -0.625681D+00 0.233148D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.4912223380D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 7.4191322043D-04 Max difference in off-diagonal hyperpolarizabilities= 8.4043118674D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.155916D+02 K= 2 block: 1 2 1 0.547902D+02 2 -0.347240D+02 -0.249238D+02 K= 3 block: 1 2 3 1 0.386759D+01 2 0.426881D+01 -0.181689D+02 3 -0.235284D+02 0.286578D+02 0.139238D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.5193 -6.9855 -0.0011 0.0003 0.0006 2.6854 Low frequencies --- 104.8172 154.0859 279.0964 Diagonal vibrational polarizability: 25.3102750 19.4390968 25.9934800 Diagonal vibrational hyperpolarizability: -77.9045706 43.8151557 -15.6375354 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 -- 104.7656 154.0380 279.0900 Red. masses -- 1.6453 1.6243 2.8507 Frc consts -- 0.0106 0.0227 0.1308 IR Inten -- 4.2504 4.8567 3.0777 Raman Activ -- 0.2735 1.3365 0.2858 Depolar (P) -- 0.6946 0.7325 0.2091 Depolar (U) -- 0.8198 0.8456 0.3459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.00 -0.02 0.02 0.08 0.02 2 8 -0.03 0.00 0.10 -0.02 -0.01 0.09 -0.07 -0.05 -0.01 3 7 0.02 0.01 -0.08 -0.02 0.00 0.00 0.22 0.08 -0.02 4 1 0.03 -0.01 -0.01 0.00 0.00 0.17 0.28 -0.08 -0.04 5 7 0.00 0.02 -0.13 0.00 0.02 -0.17 0.00 0.12 0.04 6 1 0.02 0.03 -0.03 0.01 0.01 -0.21 0.12 0.09 -0.19 7 1 0.07 0.00 -0.16 0.07 -0.02 -0.15 0.29 0.16 -0.03 8 6 0.01 -0.04 0.11 0.04 0.00 0.08 -0.18 -0.18 -0.01 9 1 -0.03 0.05 -0.37 0.08 -0.09 0.64 0.04 -0.44 0.07 10 1 0.16 0.35 0.48 -0.34 -0.24 -0.06 -0.43 -0.29 -0.06 11 1 -0.09 -0.53 0.35 0.41 0.28 -0.05 -0.31 -0.13 -0.04 4 5 6 A A A Frequencies -- 401.0110 494.7236 542.7948 Red. masses -- 1.1421 1.5261 4.0317 Frc consts -- 0.1082 0.2201 0.6999 IR Inten -- 101.9168 42.9737 15.2493 Raman Activ -- 1.9576 1.9311 1.8017 Depolar (P) -- 0.7287 0.7308 0.7473 Depolar (U) -- 0.8431 0.8444 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.07 -0.02 0.05 -0.04 -0.11 -0.02 2 8 0.02 0.00 -0.03 0.05 -0.07 0.02 0.21 0.24 0.04 3 7 -0.05 0.02 0.02 -0.07 -0.03 -0.05 0.12 -0.19 -0.06 4 1 0.04 -0.12 0.34 -0.20 0.23 -0.26 0.20 -0.33 0.26 5 7 0.01 0.01 0.07 0.03 0.11 0.03 -0.14 -0.04 -0.01 6 1 -0.04 -0.04 -0.36 -0.07 0.02 -0.74 -0.31 -0.09 -0.42 7 1 0.37 -0.14 -0.75 -0.36 -0.20 0.18 0.13 0.18 0.35 8 6 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.17 0.06 0.02 9 1 0.00 0.01 -0.06 0.05 -0.06 -0.02 -0.21 0.09 0.06 10 1 0.03 0.04 0.03 -0.13 0.05 0.04 -0.16 0.08 0.04 11 1 -0.03 -0.02 0.01 -0.08 -0.04 0.03 -0.10 0.04 0.03 7 8 9 A A A Frequencies -- 582.7621 615.9521 777.2039 Red. masses -- 1.2926 1.8299 8.2595 Frc consts -- 0.2586 0.4091 2.9395 IR Inten -- 167.6630 48.9642 78.9654 Raman Activ -- 3.9477 2.7575 0.8684 Depolar (P) -- 0.5202 0.2552 0.0983 Depolar (U) -- 0.6843 0.4067 0.1790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 0.11 -0.03 -0.01 -0.08 0.03 0.70 2 8 0.03 0.04 -0.01 0.11 -0.05 -0.01 -0.01 0.03 -0.22 3 7 0.02 0.03 0.09 -0.05 -0.04 0.02 0.03 -0.05 -0.22 4 1 0.04 -0.26 -0.86 -0.12 0.19 0.19 0.06 0.05 0.55 5 7 -0.02 -0.02 -0.06 -0.01 0.09 -0.06 0.00 0.00 -0.16 6 1 -0.06 -0.01 0.02 -0.05 0.19 0.75 -0.01 0.03 0.18 7 1 0.05 -0.27 -0.29 -0.05 -0.26 -0.22 -0.04 -0.01 -0.03 8 6 -0.02 0.01 0.00 -0.13 0.04 0.01 0.05 -0.02 -0.03 9 1 -0.03 0.02 0.03 -0.01 -0.11 -0.03 0.00 0.04 0.04 10 1 -0.03 0.02 0.01 -0.24 -0.01 0.01 0.03 0.00 0.00 11 1 0.03 0.00 0.00 -0.23 0.02 0.02 0.14 -0.02 -0.03 10 11 12 A A A Frequencies -- 892.3436 1088.3179 1147.9181 Red. masses -- 3.1401 1.6295 1.7570 Frc consts -- 1.4732 1.1371 1.3641 IR Inten -- 3.7486 32.5321 28.3936 Raman Activ -- 8.8730 4.1641 3.4455 Depolar (P) -- 0.1624 0.3985 0.5272 Depolar (U) -- 0.2794 0.5699 0.6904 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.03 0.03 0.10 -0.02 0.01 0.00 -0.02 2 8 0.08 -0.10 0.00 -0.07 0.05 0.00 -0.02 0.05 0.00 3 7 0.05 0.25 -0.01 0.06 -0.12 0.02 0.10 0.00 0.02 4 1 -0.03 0.51 0.09 -0.08 0.23 0.06 -0.10 0.56 0.10 5 7 -0.08 -0.21 -0.03 0.05 -0.01 -0.01 -0.15 0.00 0.04 6 1 -0.07 -0.24 -0.22 0.45 -0.02 -0.08 -0.40 0.01 0.05 7 1 -0.04 0.15 0.01 -0.14 -0.53 -0.12 -0.15 -0.48 -0.13 8 6 -0.15 0.02 0.02 -0.08 -0.03 0.03 0.12 -0.05 -0.07 9 1 -0.47 0.37 0.11 -0.37 0.31 0.02 0.15 -0.09 0.06 10 1 0.16 0.09 0.01 0.30 0.00 -0.05 -0.16 0.06 0.10 11 1 0.14 0.10 -0.02 0.07 0.18 -0.07 0.20 -0.21 0.02 13 14 15 A A A Frequencies -- 1163.1494 1211.1777 1418.1910 Red. masses -- 1.3297 2.1106 2.3057 Frc consts -- 1.0599 1.8242 2.7323 IR Inten -- 11.9692 1.7753 168.4031 Raman Activ -- 4.5231 1.5768 4.6242 Depolar (P) -- 0.6824 0.7493 0.5532 Depolar (U) -- 0.8112 0.8567 0.7123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.17 0.24 0.01 2 8 0.00 -0.01 0.00 0.07 -0.04 0.01 -0.01 -0.03 0.00 3 7 -0.02 -0.02 0.00 -0.04 0.01 0.00 -0.05 -0.06 0.00 4 1 0.02 -0.13 -0.02 0.03 -0.18 -0.05 0.11 -0.48 -0.01 5 7 0.06 0.00 0.05 -0.11 0.17 0.01 -0.06 -0.07 0.00 6 1 0.11 0.01 0.11 -0.07 0.19 0.09 -0.44 -0.07 -0.05 7 1 0.03 0.07 0.03 0.07 0.19 0.03 -0.01 0.01 0.03 8 6 -0.07 0.01 -0.12 0.04 -0.20 -0.01 0.09 -0.03 -0.02 9 1 -0.15 0.08 0.30 -0.40 0.31 0.04 -0.23 0.30 0.12 10 1 -0.33 0.37 0.32 0.57 -0.06 -0.02 -0.34 0.00 0.10 11 1 0.58 -0.35 0.05 0.40 0.12 -0.15 -0.40 0.01 -0.02 16 17 18 A A A Frequencies -- 1465.6026 1508.3493 1517.5195 Red. masses -- 1.5488 1.3826 1.0492 Frc consts -- 1.9600 1.8533 1.4235 IR Inten -- 26.0205 50.3466 7.1918 Raman Activ -- 3.6713 7.6375 21.5722 Depolar (P) -- 0.3214 0.6344 0.7390 Depolar (U) -- 0.4864 0.7763 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 -0.07 -0.11 -0.01 -0.01 -0.01 0.00 2 8 -0.07 0.04 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 3 7 0.01 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.00 4 1 -0.01 0.06 0.01 -0.04 0.17 0.00 0.01 -0.01 0.01 5 7 0.16 0.01 -0.01 0.06 0.03 0.00 0.00 0.00 0.01 6 1 -0.92 0.03 0.05 0.11 0.04 0.04 0.07 0.00 0.01 7 1 0.00 0.00 0.01 0.03 0.03 -0.02 -0.02 -0.01 0.01 8 6 -0.06 -0.05 0.02 0.09 -0.05 -0.03 0.02 -0.02 0.05 9 1 -0.10 0.00 -0.07 -0.37 0.44 0.29 -0.13 0.20 -0.66 10 1 0.15 0.06 0.08 -0.33 0.08 0.20 -0.55 -0.14 0.03 11 1 0.10 0.20 -0.10 -0.58 0.04 -0.06 0.33 0.24 -0.09 19 20 21 A A A Frequencies -- 1548.2859 1658.6715 1823.2575 Red. masses -- 1.0525 1.2056 6.7384 Frc consts -- 1.4865 1.9542 13.1978 IR Inten -- 27.2839 122.8409 414.8680 Raman Activ -- 16.3980 5.2795 5.5747 Depolar (P) -- 0.7356 0.7365 0.1945 Depolar (U) -- 0.8477 0.8483 0.3256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.06 0.02 0.02 0.49 -0.34 0.04 2 8 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.27 0.19 -0.02 3 7 0.00 0.00 0.00 -0.02 -0.10 0.02 -0.05 0.08 -0.02 4 1 0.00 0.00 0.01 -0.28 0.51 -0.29 0.18 -0.44 0.10 5 7 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.11 0.03 0.00 6 1 -0.13 0.02 0.01 0.02 -0.01 -0.02 0.49 0.01 -0.01 7 1 -0.01 -0.02 -0.01 0.51 0.53 -0.09 -0.14 0.06 0.12 8 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.21 0.26 0.02 0.00 0.01 -0.04 0.02 -0.03 -0.01 10 1 -0.04 -0.47 -0.48 -0.03 -0.03 -0.02 0.00 0.01 -0.02 11 1 0.09 -0.57 0.28 0.02 -0.01 0.01 0.06 -0.03 0.01 22 23 24 A A A Frequencies -- 3027.3385 3073.5011 3143.5129 Red. masses -- 1.0378 1.1054 1.0980 Frc consts -- 5.6039 6.1525 6.3926 IR Inten -- 47.9771 43.4106 18.5850 Raman Activ -- 118.7874 60.8375 78.3240 Depolar (P) -- 0.0216 0.7496 0.5698 Depolar (U) -- 0.0423 0.8569 0.7259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.03 -0.04 -0.01 0.01 -0.02 0.09 -0.06 -0.07 -0.01 9 1 -0.22 -0.20 -0.01 0.03 0.02 0.02 0.71 0.63 0.05 10 1 -0.11 0.46 -0.47 -0.11 0.51 -0.49 -0.04 0.11 -0.13 11 1 0.01 0.27 0.62 -0.01 -0.31 -0.62 -0.01 0.08 0.21 25 26 27 A A A Frequencies -- 3564.9495 3628.7257 3677.5656 Red. masses -- 1.0476 1.0767 1.0997 Frc consts -- 7.8444 8.3531 8.7627 IR Inten -- 15.3819 29.7694 24.7042 Raman Activ -- 95.1533 65.9566 51.0959 Depolar (P) -- 0.1198 0.2363 0.7144 Depolar (U) -- 0.2140 0.3823 0.8334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 -0.05 0.03 0.00 0.00 0.00 -0.08 0.00 -0.02 4 1 0.59 0.22 -0.05 0.00 0.00 0.00 0.72 0.28 -0.08 5 7 0.00 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.99 -0.12 0.00 -0.01 0.00 7 1 -0.55 0.40 -0.37 0.01 0.00 0.00 0.43 -0.33 0.31 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 74.04801 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 185.31494 435.26411 602.55414 X 0.99936 0.03509 -0.00756 Y -0.03522 0.99922 -0.01807 Z 0.00692 0.01833 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.46739 0.19899 0.14374 Rotational constants (GHZ): 9.73878 4.14631 2.99515 Zero-point vibrational energy 242307.9 (Joules/Mol) 57.91298 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.73 221.63 401.55 576.96 711.80 (Kelvin) 780.96 838.46 886.22 1118.22 1283.88 1565.84 1651.60 1673.51 1742.61 2040.46 2108.67 2170.18 2183.37 2227.64 2386.46 2623.26 4355.66 4422.08 4522.81 5129.16 5220.92 5291.19 Zero-point correction= 0.092290 (Hartree/Particle) Thermal correction to Energy= 0.098236 Thermal correction to Enthalpy= 0.099180 Thermal correction to Gibbs Free Energy= 0.063320 Sum of electronic and zero-point Energies= -264.475667 Sum of electronic and thermal Energies= -264.469721 Sum of electronic and thermal Enthalpies= -264.468777 Sum of electronic and thermal Free Energies= -264.504637 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.644 20.085 75.475 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.822 Rotational 0.889 2.981 25.389 Vibrational 59.867 14.123 11.264 Vibration 1 0.605 1.945 3.364 Vibration 2 0.620 1.898 2.622 Vibration 3 0.679 1.712 1.539 Vibration 4 0.767 1.468 0.959 Vibration 5 0.850 1.262 0.671 Vibration 6 0.898 1.155 0.559 Vibration 7 0.940 1.069 0.480 Vibration 8 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.749915D-29 -29.124988 -67.062764 Total V=0 0.211578D+14 13.325471 30.683032 Vib (Bot) 0.379411D-41 -41.420890 -95.375123 Vib (Bot) 1 0.195708D+01 0.291608 0.671452 Vib (Bot) 2 0.131480D+01 0.118861 0.273687 Vib (Bot) 3 0.689219D+00 -0.161643 -0.372197 Vib (Bot) 4 0.444138D+00 -0.352482 -0.811619 Vib (Bot) 5 0.333764D+00 -0.476560 -1.097320 Vib (Bot) 6 0.291115D+00 -0.535935 -1.234036 Vib (Bot) 7 0.260759D+00 -0.583761 -1.344159 Vib (Bot) 8 0.238436D+00 -0.622629 -1.433655 Vib (V=0) 0.107046D+02 1.029570 2.370673 Vib (V=0) 1 0.251994D+01 0.401390 0.924234 Vib (V=0) 2 0.190667D+01 0.280275 0.645356 Vib (V=0) 3 0.135148D+01 0.130810 0.301202 Vib (V=0) 4 0.116877D+01 0.067731 0.155956 Vib (V=0) 5 0.110116D+01 0.041852 0.096368 Vib (V=0) 6 0.107857D+01 0.032850 0.075640 Vib (V=0) 7 0.106391D+01 0.026905 0.061951 Vib (V=0) 8 0.105394D+01 0.022817 0.052537 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250452D+08 7.398725 17.036195 Rotational 0.789180D+05 4.897176 11.276165 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075450 0.000149086 0.000025887 2 8 0.000095492 -0.000036374 -0.000013235 3 7 0.000016686 -0.000046285 -0.000030045 4 1 -0.000007382 -0.000008415 0.000025850 5 7 -0.000067077 -0.000049749 0.000035387 6 1 0.000022245 -0.000019083 -0.000013069 7 1 0.000013233 -0.000006531 -0.000009807 8 6 0.000075769 -0.000004131 -0.000042794 9 1 -0.000021333 -0.000019357 0.000005336 10 1 -0.000028601 0.000023371 0.000003165 11 1 -0.000023581 0.000017470 0.000013324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149086 RMS 0.000043954 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000075( 1) 0.000149( 12) 0.000026( 23) 2 O 0.000095( 2) -0.000036( 13) -0.000013( 24) 3 N 0.000017( 3) -0.000046( 14) -0.000030( 25) 4 H -0.000007( 4) -0.000008( 15) 0.000026( 26) 5 N -0.000067( 5) -0.000050( 16) 0.000035( 27) 6 H 0.000022( 6) -0.000019( 17) -0.000013( 28) 7 H 0.000013( 7) -0.000007( 18) -0.000010( 29) 8 C 0.000076( 8) -0.000004( 19) -0.000043( 30) 9 H -0.000021( 9) -0.000019( 20) 0.000005( 31) 10 H -0.000029( 10) 0.000023( 21) 0.000003( 32) 11 H -0.000024( 11) 0.000017( 22) 0.000013( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000149086 RMS 0.000043954 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. Eigenvalues --- 0.00064 0.00259 0.00879 0.01235 0.01448 Eigenvalues --- 0.03315 0.03395 0.05982 0.07353 0.08024 Eigenvalues --- 0.09366 0.10756 0.12700 0.13199 0.20177 Eigenvalues --- 0.21672 0.28431 0.30434 0.48353 0.60000 Eigenvalues --- 0.74648 0.79122 0.88770 1.01407 1.16062 Eigenvalues --- 1.18192 1.61810 Angle between quadratic step and forces= 78.85 degrees. Linear search not attempted -- first point. TrRot= -0.000012 0.000012 0.000056 0.000008 -0.000014 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.07776 -0.00008 0.00000 -0.00001 -0.00002 1.07773 Y1 0.48898 0.00015 0.00000 0.00022 0.00025 0.48922 Z1 -0.21068 0.00003 0.00000 0.00008 0.00015 -0.21053 X2 3.38893 0.00010 0.00000 0.00012 0.00010 3.38903 Y2 0.49485 -0.00004 0.00000 -0.00003 0.00004 0.49489 Z2 -0.29669 -0.00001 0.00000 0.00025 0.00035 -0.29633 X3 -0.34039 0.00002 0.00000 -0.00028 -0.00034 -0.34073 Y3 2.70009 -0.00005 0.00000 -0.00018 -0.00017 2.69992 Z3 -0.10727 -0.00003 0.00000 -0.00060 -0.00055 -0.10782 X4 0.69427 -0.00001 0.00000 -0.00013 -0.00020 0.69407 Y4 4.23795 -0.00001 0.00000 0.00033 0.00035 4.23830 Z4 -0.57482 0.00003 0.00000 0.00157 0.00164 -0.57319 X5 -0.31407 -0.00007 0.00000 -0.00005 -0.00003 -0.31410 Y5 -1.71987 -0.00005 0.00000 0.00005 0.00006 -1.71981 Z5 -0.16038 0.00004 0.00000 0.00025 0.00030 -0.16008 X6 0.80806 0.00002 0.00000 0.00010 0.00014 0.80820 Y6 -3.24312 -0.00002 0.00000 -0.00014 -0.00012 -3.24324 Z6 0.09732 -0.00001 0.00000 -0.00123 -0.00117 0.09615 X7 -2.10050 0.00001 0.00000 0.00059 0.00055 -2.09996 Y7 2.68959 -0.00001 0.00000 -0.00030 -0.00033 2.68926 Z7 -0.85526 -0.00001 0.00000 -0.00260 -0.00258 -0.85783 X8 -2.91992 0.00008 0.00000 0.00015 0.00016 -2.91977 Y8 -1.90978 0.00000 0.00000 -0.00005 -0.00009 -1.90987 Z8 0.69133 -0.00004 0.00000 0.00033 0.00035 0.69168 X9 -3.42310 -0.00002 0.00000 -0.00042 -0.00038 -3.42348 Y9 -3.90770 -0.00002 0.00000 -0.00005 -0.00009 -3.90779 Z9 0.82528 0.00001 0.00000 -0.00053 -0.00052 0.82475 X10 -4.22562 -0.00003 0.00000 -0.00019 -0.00018 -4.22580 Y10 -1.04835 0.00002 0.00000 0.00103 0.00097 -1.04738 Z10 -0.67215 0.00000 0.00000 0.00121 0.00120 -0.67094 X11 -3.23028 -0.00002 0.00000 0.00023 0.00019 -3.23009 Y11 -1.02384 0.00002 0.00000 -0.00083 -0.00087 -1.02471 Z11 2.54277 0.00001 0.00000 0.00082 0.00083 2.54359 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 32 minutes 23.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 07:48:37 2010.